Gaussian 16 GINC-EXP-2-48 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 48 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 346.27299999999974 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;28;29;30;31;33;35;38;40;43;1;42;47;9;11;13;14;15;21;23;25;26;27;32;34;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3529,1.6843,-.7589;-1.1164,.7188,-1.1506;.2954,1.7726,.4478;-.5193,-1.08,.4876;-.9031,-2.3663,1.1386;-1.6458,-3.3408,.4558;-.5244,-2.6167,2.4666;-2.0083,-4.5287,1.0876;-1.925,-3.1793,-.5879;-.8932,-3.8019,3.0995;.0486,-1.8666,3.0177;-1.6358,-4.7619,2.4116;-2.5791,-5.2808,.538;-.6001,-3.9747,4.1375;-1.9202,-5.6936,2.9061;1.2758,.6752,.7216;2.6701,1.0589,1.0462;3.2562,2.1629,.4074;3.4338,.3344,1.9738;4.5743,2.522,.6772;2.679,2.7397,-.3198;4.7511,.6975,2.2453;2.9885,-.5091,2.5063;5.3268,1.7902,1.5966;5.0165,3.3796,.1651;5.3286,.1271,2.9764;6.3592,2.0752,1.8118;-1.7514,.84,-2.4877;-2.2402,-.2742,-3.1788;-1.8456,2.0995,-3.1075;-2.8049,-.1534,-4.4474;-2.1653,-1.2712,-2.7396;-2.4078,2.2361,-4.3634;-1.4735,2.9778,-2.5766;-2.8941,1.1085,-5.0495;-3.1658,-1.0473,-4.956;-2.4899,3.2142,-4.8413;.8303,-.6035,.7666;1.5385,-1.3769,1.0775;-1.3987,-.4714,-.3578;-2.3661,-.9499,-.5241;-3.4217,1.3331,-6.2617;-3.9276,.2481,-7.0072;-4.7583,-.2526,-6.4826;-4.3025,.6662,-7.9494;-3.1412,-.4915,-7.2318;.1486,2.7496,1.2271;-.001,3.548,.7155; g16 Output=H-671.log nprocshared=44 mem=120GB chk=h671.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 R51 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 24 28 28 29 29 30 30 31 31 33 33 35 38 40 42 43 43 43 47 2 3 28 40 16 47 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 42 39 41 43 44 45 46 48 1.2918 1.3727 1.4852 1.4576 1.4968 1.2584 1.4919 1.4581 1.3632 1.4027 1.4034 1.3934 1.0925 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0924 1.4821 1.3549 1.4037 1.403 1.3925 1.093 1.3932 1.0925 1.3954 1.0924 1.3951 1.0924 1.0924 1.3993 1.4068 1.3938 1.0921 1.3828 1.0917 1.4011 1.0899 1.4066 1.0918 1.3409 1.0938 1.092 1.4103 1.1027 1.0968 1.1027 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 2 1 1 28 1 1 16 5 5 38 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 24 19 19 24 20 20 22 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 4 4 16 2 2 4 35 42 42 42 44 44 45 3 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 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 40 40 40 42 43 43 43 43 43 43 47 3 28 40 40 16 47 47 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 42 42 16 39 39 4 41 41 43 44 45 46 45 46 46 48 126.4235 117.6874 124.0484 118.2623 115.0244 122.6328 122.1669 115.8699 119.3108 124.7408 121.5189 119.8215 118.6588 120.6172 119.8461 119.5227 120.6705 119.7487 119.5695 120.2203 119.6512 120.1266 120.1548 119.683 120.162 119.6738 120.1729 120.1527 117.8028 118.8554 123.1253 119.7848 121.5429 118.6692 120.6535 119.8251 119.5159 120.5928 119.9455 119.4481 120.1894 119.6558 120.1549 120.2454 119.6151 120.1371 119.6459 120.1767 120.1763 121.9375 119.8913 118.1545 121.4706 120.2912 118.2236 121.0501 118.8938 120.0541 119.6695 119.1953 121.1345 120.2932 121.1083 118.5976 119.3614 124.3604 116.2781 127.3313 115.001 117.6338 125.2286 116.5207 118.0554 119.3508 111.5965 106.4669 111.5825 108.9237 109.2478 108.927 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 3 3 2 2 1 1 40 40 1 1 28 28 1 1 47 47 1 16 38 38 40 40 5 5 40 40 5 5 38 38 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 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 33 35 35 35 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 42 42 42 2 2 3 3 28 28 28 28 40 40 40 40 16 16 16 16 47 47 5 5 5 5 38 38 38 38 40 40 40 40 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 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 42 42 43 43 43 28 40 16 47 29 30 29 30 4 41 4 41 17 38 17 38 48 48 6 7 6 7 16 39 16 39 2 41 2 41 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 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 42 33 42 31 42 31 42 43 43 44 45 46 178.409 -1.0782 60.7237 -124.004 159.8804 -18.6033 -20.602 160.9142 -34.3782 150.8194 146.1374 -28.6651 124.6889 -60.4879 -50.6077 124.2154 -32.6178 142.3206 -139.3701 40.9565 37.5623 -142.111 -154.964 22.8538 28.2913 -153.891 -174.3069 0.4231 2.3339 177.0639 -179.2 2.1658 0.4771 -178.1571 178.8784 0.1067 -0.8043 -179.576 0.0488 -179.4502 178.6874 -0.8116 0.6064 -179.2545 179.3802 -0.4806 -0.2583 -179.9878 179.2383 -0.4912 -0.0672 179.6623 179.793 -0.4775 -36.3792 144.2768 149.0355 -30.3086 4.4463 -173.3213 178.9775 1.21 -178.604 0.5374 0.7589 179.9003 178.7782 -2.5708 -0.573 178.078 -0.4454 179.5417 -179.5895 0.3976 0.0735 179.5118 -178.5842 0.8542 -0.0671 -179.6876 179.9459 0.3253 0.252 179.8726 -179.1834 0.4372 -178.4089 0.1717 0.1001 178.6808 178.6915 -1.8254 0.1509 179.634 -0.2517 179.4469 -178.8608 0.8378 -0.2474 179.4158 -179.7245 -0.0613 0.1535 -179.803 -179.5391 0.5043 0.0925 -179.9475 -179.5791 0.3809 -0.1043 179.9379 61.2277 179.9603 -61.3109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.00796 0.01027 0.01183 0.01271 0.01559 0.01620 0.01700 0.01743 0.01794 0.01826 0.01901 0.01993 0.02031 0.02063 0.02068 0.02089 0.02101 0.02116 0.02116 0.02122 0.02131 0.02142 0.02145 0.02149 0.02152 0.02155 0.02156 0.02158 0.02161 0.02162 0.02165 0.02166 0.02167 0.02176 0.02184 0.02215 0.02294 0.02353 0.02465 0.03031 0.03397 0.04652 0.10118 0.10682 0.14719 0.15721 0.15975 0.15992 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16034 0.16102 0.16130 0.16358 0.17469 0.17851 0.21463 0.22000 0.22001 0.22003 0.22029 0.22098 0.22831 0.22985 0.23551 0.23620 0.24006 0.24083 0.24958 0.24963 0.25001 0.25006 0.25173 0.25376 0.26405 0.28008 0.31201 0.33373 0.33388 0.33403 0.33812 0.33873 0.34034 0.34422 0.34495 0.34525 0.34531 0.34533 0.34535 0.34537 0.34539 0.34544 0.34552 0.34607 0.34609 0.34621 0.34643 0.34672 0.34853 0.35553 0.36336 0.38408 0.41516 0.41937 0.41989 0.42043 0.42194 0.43301 0.43902 0.44892 0.45384 0.45534 0.45574 0.45903 0.46098 0.46216 0.46515 0.46548 0.46750 0.47269 0.47986 0.49594 0.53002 0.55652 0.57343 0.58440 0.67366 0.77456 -4.62671442e-09 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 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.50062 2.44881 2.75235 2.70888 2.75402 2.47585 2.81025 2.73572 2.59408 2.65191 2.65368 2.63112 2.06372 2.63089 2.06525 2.63622 2.06361 2.63629 2.06359 2.06407 2.80601 2.57673 2.65197 2.64881 2.62989 2.06536 2.63305 2.06441 2.63764 2.06372 2.63480 2.06375 2.06405 2.65919 2.67087 2.62023 2.06290 2.60292 2.06171 2.65723 2.05900 2.66530 2.06214 2.51261 2.06587 2.06192 2.67526 2.08149 2.07133 2.08156 1.84327 2.32574 2.04454 2.12982 2.10577 2.19196 2.07316 2.01621 2.02304 2.07266 2.18483 2.11849 2.08876 2.07584 2.10181 2.09715 2.08385 2.10262 2.09593 2.08432 2.09774 2.08831 2.09711 2.09658 2.08875 2.09786 2.09166 2.09606 2.09546 2.07055 2.09468 2.11600 2.09565 2.10706 2.08014 2.09964 2.09699 2.08641 2.09989 2.09501 2.08803 2.09763 2.08838 2.09718 2.09734 2.08779 2.09804 2.09168 2.09543 2.09607 2.11849 2.09936 2.06459 2.11773 2.10326 2.06178 2.11019 2.08205 2.09083 2.08787 2.08221 2.11308 2.09852 2.11540 2.06925 2.08745 2.16873 2.02700 2.27170 1.99601 2.01496 2.19871 2.03031 2.05312 2.09338 1.94266 1.85432 1.94162 1.90478 1.91382 1.90523 1.91446 -2.82084 0.40425 0.40880 -2.80145 2.92442 -0.17481 -0.29946 2.88450 -0.57337 2.61865 2.65460 -0.43656 2.55009 -0.65791 -0.52482 2.55037 0.03224 3.11197 -2.45831 0.69848 0.60913 -2.51726 -2.79540 0.30977 0.42575 -2.75227 -3.09241 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0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00004 -0.00006 0.00002 0.00002 0.00002 2.50064 2.44877 2.75235 2.70887 2.75404 2.47586 2.81024 2.73572 2.59409 2.65192 2.65369 2.63112 2.06372 2.63089 2.06525 2.63622 2.06361 2.63629 2.06359 2.06407 2.80600 2.57673 2.65198 2.64881 2.62989 2.06536 2.63305 2.06441 2.63764 2.06372 2.63480 2.06375 2.06405 2.65920 2.67087 2.62023 2.06290 2.60292 2.06171 2.65723 2.05900 2.66530 2.06214 2.51260 2.06587 2.06192 2.67525 2.08149 2.07133 2.08156 1.84327 2.32572 2.04453 2.12980 2.10581 2.19196 2.07316 2.01620 2.02305 2.07267 2.18481 2.11850 2.08875 2.07583 2.10181 2.09715 2.08384 2.10262 2.09592 2.08432 2.09774 2.08831 2.09711 2.09658 2.08875 2.09786 2.09166 2.09606 2.09546 2.07057 2.09465 2.11600 2.09565 2.10705 2.08014 2.09964 2.09699 2.08640 2.09989 2.09500 2.08804 2.09763 2.08838 2.09718 2.09734 2.08779 2.09804 2.09168 2.09543 2.09607 2.11850 2.09935 2.06458 2.11773 2.10326 2.06178 2.11019 2.08205 2.09083 2.08787 2.08221 2.11307 2.09852 2.11540 2.06925 2.08745 2.16872 2.02701 2.27169 1.99602 2.01497 2.19873 2.03030 2.05311 2.09337 1.94266 1.85432 1.94161 1.90478 1.91381 1.90523 1.91445 -2.82072 0.40431 0.40883 -2.80145 2.92431 -0.17487 -0.29951 2.88450 -0.57334 2.61861 2.65457 -0.43667 2.54998 -0.65806 -0.52491 2.55023 0.03221 3.11192 -2.45828 0.69853 0.60918 -2.51719 -2.79532 0.30985 0.42580 -2.75221 -3.09256 -0.00191 -0.03256 3.05809 -3.12117 0.05023 0.00531 -3.10648 3.11042 -0.00374 -0.01632 -3.13048 0.00653 -3.12772 3.11854 -0.01571 0.01552 -3.12455 3.12986 -0.01021 -0.00749 3.13870 3.12672 -0.01028 -0.00350 3.13350 3.13656 -0.00963 -0.80151 2.36840 2.40738 -0.70589 0.04206 -3.06280 3.11544 0.01058 -3.10240 0.02065 0.01131 3.13435 3.10898 -0.05695 -0.00454 3.11271 -0.00989 3.12956 -3.13305 0.00641 -0.00367 3.13175 -3.12101 0.01441 0.00160 -3.13591 -3.13785 0.00783 0.00518 -3.14050 -3.13020 0.00730 -3.09762 0.01249 0.00238 3.11249 3.10341 -0.05429 0.00294 3.12843 -0.00420 3.12932 -3.11503 0.01848 -0.00632 3.12943 -3.13174 0.00402 0.00080 -3.14136 -3.13257 0.00846 0.00444 -3.13664 -3.13148 0.01064 -0.00805 3.13300 1.07470 -3.13688 -1.06531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001331 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.754380e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 24 28 28 29 29 30 30 31 31 33 33 35 38 40 42 43 43 43 47 2 3 28 40 16 47 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 42 39 41 43 44 45 46 48 1.3233 1.2959 1.4565 1.4335 1.4574 1.3102 1.4871 1.4477 1.3727 1.4033 1.4043 1.3923 1.0921 1.3922 1.0929 1.395 1.092 1.3951 1.092 1.0923 1.4849 1.3635 1.4034 1.4017 1.3917 1.0929 1.3933 1.0924 1.3958 1.0921 1.3943 1.0921 1.0922 1.4072 1.4134 1.3866 1.0916 1.3774 1.091 1.4061 1.0896 1.4104 1.0912 1.3296 1.0932 1.0911 1.4157 1.1015 1.0961 1.1015 0.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 1 1 28 1 1 16 5 5 38 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 24 19 19 24 20 20 22 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 4 4 16 2 2 4 35 42 42 42 44 44 45 3 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 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 40 40 40 42 43 43 43 43 43 43 47 3 28 40 40 16 47 47 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 42 42 16 39 39 4 41 41 43 44 45 46 45 46 46 48 133.2554 117.1435 122.0295 120.6518 125.5898 118.7831 115.5205 115.9116 118.7549 125.1814 121.3804 119.6773 118.9367 120.4247 120.1576 119.396 120.4712 120.0877 119.4226 120.1917 119.6514 120.1555 120.125 119.6766 120.1984 119.8433 120.0954 120.0608 118.6339 120.0161 121.2376 120.0717 120.7255 119.1834 120.3006 120.1485 119.5424 120.3147 120.0351 119.6356 120.1851 119.6555 120.1593 120.1686 119.6215 120.2089 119.8442 120.0594 120.096 121.3804 120.2845 118.292 121.337 120.5078 118.1315 120.9051 119.2929 119.7956 119.6263 119.3018 121.0703 120.2365 121.2036 118.5591 119.602 124.2592 116.1388 130.1587 114.3631 115.4489 125.9769 116.3283 117.6352 119.9421 111.3062 106.2448 111.2467 109.136 109.6536 109.1616 109.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 3 3 2 2 1 1 40 40 1 1 28 28 1 1 47 47 1 16 38 38 40 40 5 5 40 40 5 5 38 38 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 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 33 35 35 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 42 42 2 2 3 3 28 28 28 28 40 40 40 40 16 16 16 16 47 47 5 5 5 5 38 38 38 38 40 40 40 40 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 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 42 42 43 43 28 40 16 47 29 30 29 30 4 41 4 41 17 38 17 38 48 48 6 7 6 7 16 39 16 39 2 41 2 41 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 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 42 33 42 31 42 31 42 43 43 44 45 -161.6221 23.162 23.4225 -160.5115 167.5567 -10.0159 -17.1577 165.2697 -32.8515 150.0377 152.0976 -25.0132 146.1094 -37.6953 -30.0701 146.1253 1.8473 178.3028 -140.8505 40.0202 34.9008 -144.2286 -160.1644 17.7487 24.3935 -157.6934 -177.1821 -0.105 -1.8587 175.2184 -178.8312 2.8756 0.3045 -177.9888 178.2154 -0.2136 -0.9352 -179.3642 0.3737 -179.2053 178.6798 -0.8991 0.889 -179.0239 179.3283 -0.5845 -0.429 179.8345 179.1479 -0.5887 -0.2007 179.5359 179.7117 -0.5517 -45.929 135.6872 137.9241 -40.4597 2.4038 -175.4909 178.4981 0.6034 -177.7573 1.1771 0.6514 179.5858 178.135 -3.26 -0.263 178.342 -0.5688 179.3097 -179.5097 0.3688 -0.2091 179.4366 -178.8197 0.8259 0.0914 -179.6728 -179.7864 0.4493 0.2972 -179.9387 -179.3464 0.4178 -177.4828 0.7137 0.1368 178.3333 177.8144 -3.1082 0.1679 179.2452 -0.2411 179.2973 -178.4791 1.0593 -0.3621 179.3033 -179.4349 0.2306 0.046 -179.9853 -179.4841 0.4847 0.2541 -179.7172 -179.4201 0.6087 -0.4587 179.5111 61.5747 -179.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27299999999974 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0.49527 0.50381 0.51666 0.51825 0.52105 0.52468 0.53068 0.53196 0.53500 0.54160 0.54641 0.54879 0.55625 0.55710 0.56249 0.56521 0.56903 0.57382 0.57976 0.58368 0.59348 0.59841 0.60582 0.61126 0.61982 0.62494 0.62946 0.63935 0.64746 0.64990 0.65216 0.66401 0.66712 0.67671 0.67986 0.68494 0.69306 0.70149 0.70455 0.70919 0.71157 0.71357 0.71980 0.72154 0.72375 0.72573 0.73018 0.73387 0.73699 0.73973 0.74275 0.74424 0.74821 0.74986 0.75571 0.76102 0.76272 0.77376 0.77508 0.77643 0.78577 0.78795 0.79527 0.79996 0.80479 0.81423 0.81675 0.82273 0.82333 0.83228 0.83461 0.83759 0.84378 0.85525 0.85806 0.86053 0.86534 0.87136 0.88179 0.88931 0.89273 0.90601 0.91351 0.92301 0.93358 0.95210 0.95802 0.96661 0.98547 0.99500 1.00489 1.01904 1.03114 1.03587 1.05157 1.06445 1.07448 1.08849 1.09027 1.10045 1.11455 1.12652 1.14119 1.14422 1.15229 1.15629 1.18324 1.19630 1.21160 1.22316 1.24916 1.26521 1.27130 1.27803 1.27912 1.29477 1.30486 1.30571 1.30965 1.31763 1.32253 1.32726 1.33573 1.34004 1.35043 1.35146 1.35916 1.36621 1.37026 1.37614 1.38121 1.38492 1.38667 1.39509 1.39806 1.40532 1.42490 1.44435 1.47287 1.48137 1.51520 1.54173 1.54454 1.56678 1.58660 1.59791 1.60034 1.60622 1.62486 1.63728 1.64548 1.65729 1.66799 1.70567 1.71105 1.72765 1.73749 1.74355 1.75245 1.75894 1.76427 1.76660 1.77587 1.78012 1.78723 1.78810 1.79403 1.79549 1.80201 1.80566 1.81440 1.81625 1.81997 1.82141 1.82663 1.83038 1.83202 1.83682 1.83999 1.84513 1.85442 1.85514 1.86296 1.87050 1.87759 1.88600 1.89015 1.89243 1.89694 1.90425 1.91115 1.92533 1.93100 1.93922 1.95182 1.96066 1.96786 1.97477 1.98304 1.99127 2.00548 2.00961 2.01946 2.02179 2.02912 2.03667 2.04231 2.04614 2.05203 2.05525 2.05626 2.06603 2.06862 2.07133 2.08649 2.10204 2.13010 2.14005 2.14422 2.15343 2.16567 2.17510 2.18706 2.19202 2.20456 2.20977 2.21926 2.22198 2.22421 2.23276 2.23487 2.24124 2.24972 2.25818 2.26897 2.27649 2.29386 2.29966 2.31531 2.33307 2.34867 2.35730 2.36175 2.36955 2.37508 2.37655 2.37945 2.38421 2.39344 2.39869 2.40420 2.41049 2.41641 2.42162 2.42663 2.43894 2.44892 2.46730 2.47312 2.50110 2.50437 2.51325 2.54355 2.57363 2.59173 2.60305 2.61840 2.63195 2.64868 2.66459 2.67927 2.68555 2.69062 2.69524 2.69734 2.70312 2.71897 2.72270 2.72925 2.74436 2.75119 2.77007 2.80634 2.80917 2.80983 2.81298 2.82150 2.84010 2.84621 2.86089 2.88187 2.88698 2.92431 2.93512 2.94243 2.94832 2.95023 2.95249 2.95610 2.95970 2.96144 3.00113 3.01830 3.02622 3.06542 3.08336 3.11670 3.12600 3.15979 3.16267 3.17104 3.19868 3.21630 3.22180 3.27168 3.33522 3.34068 3.37752 3.40908 3.44825 3.52364 3.59224 3.62916 3.71095 3.71692 3.78103 3.83851 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 48 N C C C C C C C H C H C H H H C C C C C H C H C H H H C C C C H C H C H H C H C H O C H H H O H -0.108473 0.130997 0.187218 0.079883 0.014212 -0.048005 -0.046695 -0.033127 0.050784 -0.033710 0.053982 -0.018440 0.054604 0.055386 0.058123 -0.017160 0.022428 -0.033927 -0.041970 -0.038458 0.049771 -0.036007 0.049142 -0.021431 0.054264 0.054000 0.056274 0.012085 -0.020745 -0.012216 -0.128172 0.060048 -0.061873 0.049840 0.251553 0.052219 0.051301 0.016760 0.087951 -0.060215 0.090699 -0.321322 0.104346 0.069649 0.080121 0.069382 -0.133800 0.248724 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3456 -0.5568 -4.2687 5.4520 -124.1863 -123.3290 -102.6605 14.8540 35.2166 -5.1761 -7.4610 -6.6038 14.0648 14.8540 35.2166 -5.1761 146.9680 -6.5243 37.1248 -10.0144 16.7967 16.6122 -129.4045 -66.2086 108.5537 -25.8782 -5709.6341 -3903.3387 -5769.7336 -451.5872 -1730.0656 -582.8649 795.3567 -1012.0621 1107.0579 -1735.1720 -1557.0196 -1987.0500 459.2016 -876.8860 -152.8698 0 -1168.514706 9.456E-9 5.347E-6 -5.5470827,-4.9097274,10.4568101,11.043584,26.1826637,-3.84834 C01 [X(C25H20N1O2)] -0.8568443 -0.2544184 -0.4383648 0.000016351 0.000021254 0.000011508 -0.000017558 -0.000021662 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AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;28;29;30;31;33;35;38;40;43;1;42;47;9;11;13;14;15;21;23;25;26;27;32;34;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.522,1.6747,-.7091;-1.1959,.6423,-1.1899;.3879,1.7928,.206;-.4913,-1.0961,.4632;-.8208,-2.3929,1.1121;-1.5149,-3.3993,.4231;-.4491,-2.6163,2.4478;-1.8343,-4.5967,1.0578;-1.7848,-3.26,-.6259;-.7817,-3.8096,3.0831;.0828,-1.8413,3.0054;-1.473,-4.8031,2.3893;-2.3632,-5.3764,.5057;-.5001,-3.9631,4.1269;-1.7267,-5.742,2.8865;1.2764,.7308,.6607;2.6575,1.0867,1.0738;3.4297,1.9472,.2783;3.2186,.5454,2.2386;4.7406,2.247,.6365;3.0103,2.3728,-.6368;4.5288,.8547,2.5976;2.6212,-.1044,2.8824;5.2931,1.7026,1.797;5.3357,2.9089,.0038;4.9516,.434,3.5125;6.3204,1.9436,2.079;-1.8402,.8142,-2.4848;-2.3554,-.2837,-3.1984;-1.9159,2.0945,-3.0788;-2.9223,-.1259,-4.4539;-2.2913,-1.2923,-2.7857;-2.4824,2.2648,-4.3228;-1.5326,2.959,-2.5347;-2.9915,1.1553,-5.0293;-3.3006,-1.0006,-4.9819;-2.5535,3.2525,-4.7811;.8111,-.5459,.7743;1.5169,-1.2675,1.1941;-1.3811,-.5625,-.4357;-2.2965,-1.122,-.6345;-3.5147,1.4118,-6.2244;-4.0398,.3556,-7.0073;-4.8802,-.1411,-6.4973;-4.4022,.8127,-7.9353;-3.2625,-.3864,-7.2493;.6002,2.972,.736;-.0203,3.6205,.3542; Gaussian 16 GINC-EXP-2-48 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;24;28;29;30;31;33;35;38;40;43;1;42;47;9;11;13;14;15;21;23;25;26;27;32;34;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0C0H0C0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.522,1.6747,-.7091;-1.1959,.6423,-1.1899;.3879,1.7928,.206;-.4913,-1.0961,.4632;-.8208,-2.3929,1.1121;-1.5149,-3.3993,.4231;-.4491,-2.6163,2.4478;-1.8343,-4.5967,1.0578;-1.7848,-3.26,-.6259;-.7817,-3.8096,3.0831;.0828,-1.8413,3.0054;-1.473,-4.8031,2.3893;-2.3632,-5.3764,.5057;-.5001,-3.9631,4.1269;-1.7267,-5.742,2.8865;1.2764,.7308,.6607;2.6575,1.0867,1.0738;3.4297,1.9472,.2783;3.2186,.5454,2.2386;4.7406,2.247,.6365;3.0103,2.3728,-.6368;4.5288,.8548,2.5976;2.6212,-.1044,2.8824;5.2931,1.7026,1.797;5.3357,2.9089,.0038;4.9516,.434,3.5125;6.3204,1.9436,2.079;-1.8402,.8143,-2.4848;-2.3554,-.2837,-3.1984;-1.9159,2.0945,-3.0788;-2.9223,-.1259,-4.4539;-2.2913,-1.2923,-2.7857;-2.4824,2.2648,-4.3228;-1.5326,2.959,-2.5347;-2.9915,1.1553,-5.0293;-3.3006,-1.0006,-4.9819;-2.5535,3.2525,-4.7811;.8111,-.5459,.7743;1.5169,-1.2675,1.1941;-1.3811,-.5625,-.4357;-2.2965,-1.122,-.6345;-3.5147,1.4118,-6.2244;-4.0398,.3556,-7.0073;-4.8802,-.1411,-6.4973;-4.4022,.8127,-7.9353;-3.2625,-.3864,-7.2493;.6002,2.972,.736;-.0204,3.6205,.3542; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 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 R51 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 24 28 28 29 29 30 30 31 31 33 33 35 38 40 42 43 43 43 47 2 3 28 40 16 47 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 42 39 41 43 44 45 46 48 1.3233 1.2959 1.4565 1.4335 1.4574 1.3102 1.4871 1.4477 1.3727 1.4033 1.4043 1.3923 1.0921 1.3922 1.0929 1.395 1.092 1.3951 1.092 1.0923 1.4849 1.3635 1.4034 1.4017 1.3917 1.0929 1.3933 1.0924 1.3958 1.0921 1.3943 1.0921 1.0922 1.4072 1.4134 1.3866 1.0916 1.3774 1.091 1.4061 1.0896 1.4104 1.0912 1.3296 1.0932 1.0911 1.4157 1.1015 1.0961 1.1015 0.9754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 1 1 28 1 1 16 5 5 38 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 24 19 19 24 20 20 22 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 4 4 16 2 2 4 35 42 42 42 44 44 45 3 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 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 40 40 40 42 43 43 43 43 43 43 47 3 28 40 40 16 47 47 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 42 42 16 39 39 4 41 41 43 44 45 46 45 46 46 48 133.2554 117.1435 122.0295 120.6518 125.5898 118.7831 115.5205 115.9116 118.7549 125.1814 121.3804 119.6773 118.9367 120.4247 120.1576 119.396 120.4712 120.0877 119.4226 120.1917 119.6514 120.1555 120.125 119.6766 120.1984 119.8433 120.0954 120.0608 118.6339 120.0161 121.2376 120.0717 120.7255 119.1834 120.3006 120.1485 119.5424 120.3147 120.0351 119.6356 120.1851 119.6555 120.1593 120.1686 119.6215 120.2089 119.8442 120.0594 120.096 121.3804 120.2845 118.292 121.337 120.5078 118.1315 120.9051 119.2929 119.7956 119.6263 119.3018 121.0703 120.2365 121.2036 118.5591 119.602 124.2592 116.1388 130.1587 114.3631 115.4489 125.9769 116.3283 117.6352 119.9421 111.3062 106.2448 111.2467 109.136 109.6536 109.1616 109.6905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D114 D115 3 3 2 2 1 1 40 40 1 1 28 28 1 1 47 47 1 16 38 38 40 40 5 5 40 40 5 5 38 38 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 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 33 35 35 35 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 42 42 42 2 2 3 3 28 28 28 28 40 40 40 40 16 16 16 16 47 47 5 5 5 5 38 38 38 38 40 40 40 40 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 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 42 42 43 43 43 28 40 16 47 29 30 29 30 4 41 4 41 17 38 17 38 48 48 6 7 6 7 16 39 16 39 2 41 2 41 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 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 42 33 42 31 42 31 42 43 43 44 45 46 -161.6221 23.162 23.4225 -160.5115 167.5567 -10.0159 -17.1577 165.2697 -32.8515 150.0377 152.0976 -25.0132 146.1094 -37.6953 -30.0701 146.1253 1.8473 178.3028 -140.8505 40.0202 34.9008 -144.2286 -160.1644 17.7487 24.3935 -157.6934 -177.1821 -0.105 -1.8587 175.2184 -178.8312 2.8756 0.3045 -177.9888 178.2154 -0.2136 -0.9352 -179.3642 0.3737 -179.2053 178.6798 -0.8991 0.889 -179.0239 179.3283 -0.5845 -0.429 179.8345 179.1479 -0.5887 -0.2007 179.5359 179.7117 -0.5517 -45.929 135.6872 137.9241 -40.4597 2.4038 -175.4909 178.4981 0.6034 -177.7573 1.1771 0.6514 179.5858 178.135 -3.26 -0.263 178.342 -0.5688 179.3097 -179.5097 0.3688 -0.2091 179.4366 -178.8197 0.8259 0.0914 -179.6728 -179.7864 0.4493 0.2972 -179.9387 -179.3464 0.4178 -177.4828 0.7137 0.1368 178.3333 177.8144 -3.1082 0.1679 179.2452 -0.2411 179.2973 -178.4791 1.0593 -0.3621 179.3033 -179.4349 0.2306 0.046 -179.9853 -179.4841 0.4847 0.2541 -179.7172 -179.4201 0.6087 -0.4587 179.5111 61.5747 -179.7314 -61.039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00483 0.00535 0.00703 0.00963 0.01074 0.01202 0.01332 0.01398 0.01633 0.01637 0.01699 0.01721 0.01843 0.01875 0.01891 0.01908 0.01942 0.01977 0.02054 0.02174 0.02228 0.02238 0.02313 0.02363 0.02396 0.02413 0.02556 0.02566 0.02693 0.02701 0.02809 0.02842 0.02918 0.02934 0.02956 0.03007 0.03035 0.03048 0.03060 0.03143 0.03555 0.03791 0.04710 0.08363 0.08485 0.10646 0.10844 0.10875 0.11195 0.11302 0.11568 0.11651 0.11821 0.12032 0.12073 0.12191 0.12213 0.12631 0.12840 0.12865 0.12999 0.13174 0.13444 0.16215 0.16858 0.17303 0.17866 0.18697 0.18779 0.18891 0.19072 0.19201 0.19246 0.19253 0.19395 0.19702 0.19887 0.19915 0.20342 0.20511 0.21055 0.22392 0.24054 0.25539 0.27132 0.28789 0.30042 0.30266 0.30946 0.32722 0.33314 0.33801 0.34159 0.34497 0.35582 0.35673 0.36273 0.36292 0.36368 0.36487 0.36502 0.36527 0.36543 0.36638 0.36673 0.36713 0.36726 0.36802 0.36834 0.37213 0.37321 0.37442 0.37907 0.38615 0.39520 0.40056 0.43456 0.43493 0.43654 0.44250 0.44495 0.45000 0.46658 0.48374 0.48971 0.49061 0.49093 0.49147 0.49241 0.51702 0.52391 0.52815 0.52863 0.53822 0.54141 0.58382 0.59394 0.68669 Angle between quadratic step and forces= 68.30 degrees. 1 2 0.00036646 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.50062 2.44881 2.75235 2.70888 2.75402 2.47585 2.81025 2.73572 2.59408 2.65191 2.65368 2.63112 2.06372 2.63089 2.06525 2.63622 2.06361 2.63629 2.06359 2.06407 2.80601 2.57673 2.65197 2.64881 2.62989 2.06536 2.63305 2.06441 2.63764 2.06372 2.63480 2.06375 2.06405 2.65919 2.67087 2.62023 2.06290 2.60292 2.06171 2.65723 2.05900 2.66530 2.06214 2.51261 2.06587 2.06192 2.67526 2.08149 2.07133 2.08156 1.84327 2.32574 2.04454 2.12982 2.10577 2.19196 2.07316 2.01621 2.02304 2.07266 2.18483 2.11849 2.08876 2.07584 2.10181 2.09715 2.08385 2.10262 2.09593 2.08432 2.09774 2.08831 2.09711 2.09658 2.08875 2.09786 2.09166 2.09606 2.09546 2.07055 2.09468 2.11600 2.09565 2.10706 2.08014 2.09964 2.09699 2.08641 2.09989 2.09501 2.08803 2.09763 2.08838 2.09718 2.09734 2.08779 2.09804 2.09168 2.09543 2.09607 2.11849 2.09936 2.06459 2.11773 2.10326 2.06178 2.11019 2.08205 2.09083 2.08787 2.08221 2.11308 2.09852 2.11540 2.06925 2.08745 2.16873 2.02700 2.27170 1.99601 2.01496 2.19871 2.03031 2.05312 2.09338 1.94266 1.85432 1.94162 1.90478 1.91382 1.90523 1.91446 -2.82084 0.40425 0.40880 -2.80145 2.92442 -0.17481 -0.29946 2.88450 -0.57337 2.61865 2.65460 -0.43656 2.55009 -0.65791 -0.52482 2.55037 0.03224 3.11197 -2.45831 0.69848 0.60913 -2.51726 -2.79540 0.30977 0.42575 -2.75227 -3.09241 -0.00183 -0.03244 3.05814 -3.12119 0.05019 0.00531 -3.10649 3.11045 -0.00373 -0.01632 -3.13050 0.00652 -3.12772 3.11855 -0.01569 0.01552 -3.12456 3.12987 -0.01020 -0.00749 3.13870 3.12672 -0.01028 -0.00350 3.13349 3.13656 -0.00963 -0.80161 2.36819 2.40723 -0.70616 0.04195 -3.06289 3.11538 0.01053 -3.10245 0.02054 0.01137 3.13436 3.10904 -0.05690 -0.00459 3.11266 -0.00993 3.12954 -3.13303 0.00644 -0.00365 3.13176 -3.12099 0.01442 0.00160 -3.13588 -3.13787 0.00784 0.00519 -3.14052 -3.13018 0.00729 -3.09766 0.01246 0.00239 3.11250 3.10345 -0.05425 0.00293 3.12842 -0.00421 3.12933 -3.11505 0.01849 -0.00632 3.12943 -3.13173 0.00402 0.00080 -3.14134 -3.13259 0.00846 0.00443 -3.13666 -3.13147 0.01062 -0.00801 3.13306 1.07468 -3.13690 -1.06533 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00007 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00007 0.00006 -0.00001 -0.00002 -0.00010 -0.00005 -0.00009 -0.00004 0.00009 -0.00000 0.00008 -0.00001 -0.00014 -0.00016 -0.00013 -0.00015 -0.00007 -0.00008 -0.00000 0.00004 -0.00001 0.00003 0.00007 0.00011 0.00008 0.00012 -0.00021 -0.00011 -0.00021 -0.00012 0.00004 0.00006 -0.00000 0.00002 -0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00009 0.00019 0.00011 0.00021 0.00012 0.00008 0.00010 0.00006 0.00006 0.00011 -0.00003 0.00002 -0.00006 -0.00007 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00002 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00022 -0.00022 0.00014 0.00014 0.00014 2.50067 2.44877 2.75235 2.70885 2.75405 2.47589 2.81024 2.73572 2.59410 2.65192 2.65369 2.63112 2.06372 2.63089 2.06525 2.63622 2.06361 2.63629 2.06359 2.06407 2.80600 2.57673 2.65198 2.64881 2.62988 2.06536 2.63305 2.06441 2.63764 2.06372 2.63480 2.06375 2.06405 2.65920 2.67087 2.62023 2.06290 2.60292 2.06171 2.65723 2.05900 2.66530 2.06214 2.51260 2.06587 2.06192 2.67526 2.08149 2.07133 2.08156 1.84327 2.32568 2.04451 2.12981 2.10581 2.19199 2.07316 2.01617 2.02306 2.07267 2.18480 2.11852 2.08874 2.07583 2.10181 2.09716 2.08384 2.10262 2.09592 2.08432 2.09774 2.08831 2.09711 2.09657 2.08875 2.09786 2.09166 2.09606 2.09546 2.07055 2.09466 2.11601 2.09565 2.10706 2.08014 2.09964 2.09699 2.08641 2.09989 2.09498 2.08805 2.09763 2.08838 2.09718 2.09733 2.08779 2.09804 2.09168 2.09543 2.09607 2.11849 2.09936 2.06458 2.11774 2.10325 2.06178 2.11019 2.08206 2.09083 2.08787 2.08222 2.11307 2.09853 2.11540 2.06924 2.08745 2.16873 2.02700 2.27167 1.99603 2.01498 2.19877 2.03029 2.05309 2.09338 1.94266 1.85432 1.94161 1.90478 1.91382 1.90524 1.91443 -2.82076 0.40432 0.40879 -2.80148 2.92432 -0.17486 -0.29955 2.88446 -0.57328 2.61865 2.65468 -0.43658 2.54995 -0.65807 -0.52495 2.55022 0.03217 3.11189 -2.45831 0.69853 0.60912 -2.51723 -2.79532 0.30989 0.42583 -2.75215 -3.09262 -0.00195 -0.03265 3.05802 -3.12115 0.05025 0.00531 -3.10647 3.11040 -0.00376 -0.01632 -3.13048 0.00653 -3.12772 3.11854 -0.01571 0.01552 -3.12455 3.12986 -0.01021 -0.00749 3.13869 3.12672 -0.01028 -0.00350 3.13350 3.13656 -0.00962 -0.80152 2.36837 2.40734 -0.70595 0.04207 -3.06282 3.11547 0.01059 -3.10239 0.02066 0.01134 3.13438 3.10898 -0.05697 -0.00456 3.11268 -0.00991 3.12955 -3.13307 0.00639 -0.00367 3.13175 -3.12101 0.01441 0.00159 -3.13591 -3.13786 0.00783 0.00519 -3.14050 -3.13019 0.00731 -3.09760 0.01252 0.00240 3.11251 3.10340 -0.05430 0.00293 3.12842 -0.00421 3.12931 -3.11505 0.01847 -0.00633 3.12943 -3.13174 0.00402 0.00079 -3.14134 -3.13259 0.00847 0.00445 -3.13665 -3.13146 0.01063 -0.00823 3.13284 1.07482 -3.13676 -1.06519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001629 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.712164e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 24 28 28 29 29 30 30 31 31 33 33 35 38 40 42 43 43 43 47 2 3 28 40 16 47 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 42 39 41 43 44 45 46 48 1.3233 1.2959 1.4565 1.4335 1.4574 1.3102 1.4871 1.4477 1.3727 1.4033 1.4043 1.3923 1.0921 1.3922 1.0929 1.395 1.092 1.3951 1.092 1.0923 1.4849 1.3635 1.4034 1.4017 1.3917 1.0929 1.3933 1.0924 1.3958 1.0921 1.3943 1.0921 1.0922 1.4072 1.4134 1.3866 1.0916 1.3774 1.091 1.4061 1.0896 1.4104 1.0912 1.3296 1.0932 1.0911 1.4157 1.1015 1.0961 1.1015 0.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 1 1 28 1 1 16 5 5 38 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 24 19 19 24 20 20 22 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 4 4 16 2 2 4 35 42 42 42 44 44 45 3 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 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 40 40 40 42 43 43 43 43 43 43 47 3 28 40 40 16 47 47 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 42 42 16 39 39 4 41 41 43 44 45 46 45 46 46 48 133.2554 117.1435 122.0295 120.6518 125.5898 118.7831 115.5205 115.9116 118.7549 125.1814 121.3804 119.6773 118.9367 120.4247 120.1576 119.396 120.4712 120.0877 119.4226 120.1917 119.6514 120.1555 120.125 119.6766 120.1984 119.8433 120.0954 120.0608 118.6339 120.0161 121.2376 120.0717 120.7255 119.1834 120.3006 120.1485 119.5424 120.3147 120.0351 119.6356 120.1851 119.6555 120.1593 120.1686 119.6215 120.2089 119.8442 120.0594 120.096 121.3804 120.2845 118.292 121.337 120.5078 118.1315 120.9051 119.2929 119.7956 119.6263 119.3018 121.0703 120.2365 121.2036 118.5591 119.602 124.2592 116.1388 130.1587 114.3631 115.4489 125.9769 116.3283 117.6352 119.9421 111.3062 106.2448 111.2467 109.136 109.6536 109.1616 109.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 3 3 2 2 1 1 40 40 1 1 28 28 1 1 47 47 1 16 38 38 40 40 5 5 40 40 5 5 38 38 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 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 33 35 35 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 42 42 2 2 3 3 28 28 28 28 40 40 40 40 16 16 16 16 47 47 5 5 5 5 38 38 38 38 40 40 40 40 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 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 42 42 43 43 28 40 16 47 29 30 29 30 4 41 4 41 17 38 17 38 48 48 6 7 6 7 16 39 16 39 2 41 2 41 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 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 42 33 42 31 42 31 42 43 43 44 45 -161.6221 23.162 23.4225 -160.5115 167.5567 -10.0159 -17.1577 165.2697 -32.8515 150.0377 152.0976 -25.0132 146.1094 -37.6953 -30.0701 146.1253 1.8473 178.3028 -140.8505 40.0202 34.9008 -144.2286 -160.1644 17.7487 24.3935 -157.6934 -177.1821 -0.105 -1.8587 175.2184 -178.8312 2.8756 0.3045 -177.9888 178.2154 -0.2136 -0.9352 -179.3642 0.3737 -179.2053 178.6798 -0.8991 0.889 -179.0239 179.3283 -0.5845 -0.429 179.8345 179.1479 -0.5887 -0.2007 179.5359 179.7117 -0.5517 -45.929 135.6872 137.9241 -40.4597 2.4038 -175.4909 178.4981 0.6034 -177.7573 1.1771 0.6514 179.5858 178.135 -3.26 -0.263 178.342 -0.5688 179.3097 -179.5097 0.3688 -0.2091 179.4366 -178.8197 0.8259 0.0914 -179.6728 -179.7864 0.4493 0.2972 -179.9387 -179.3464 0.4178 -177.4828 0.7137 0.1368 178.3333 177.8144 -3.1082 0.1679 179.2452 -0.2411 179.2973 -178.4791 1.0593 -0.3621 179.3033 -179.4349 0.2306 0.046 -179.9853 -179.4841 0.4847 0.2541 -179.7172 -179.4201 0.6087 -0.4587 179.5111 61.5747 -179.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 1.323272 0.000000 1.295852 2.404240 0.000000 3.008713 2.500246 3.030604 0.000000 4.466725 3.827908 4.449942 1.487119 0.000000 5.292768 4.363334 5.534031 2.520766 1.403333 0.000000 5.327614 4.940538 5.016538 2.500280 1.404269 2.418323 0.000000 6.646397 5.736500 6.818297 3.796274 2.426286 1.392331 2.788013 0.000000 5.094406 3.986649 5.562668 2.746231 2.168366 1.092076 3.412589 2.150325 0.000000 6.672729 6.184619 6.405611 3.783031 2.427557 2.789470 1.392209 2.414379 3.881281 0.000000 5.150287 5.040241 4.597406 2.710684 2.169132 3.412924 1.092884 3.880802 4.322801 2.151170 0.000000 7.243369 6.522308 7.192719 4.291359 2.804551 2.416251 2.415368 1.395026 3.401415 1.395064 3.401792 0.000000 7.388120 6.361094 7.684787 4.671978 3.412944 2.153018 3.879944 1.092017 2.468660 3.405708 4.972767 2.160821 0.000000 7.427817 7.068446 7.020854 4.652205 3.414267 3.881444 2.153167 3.406009 4.973283 1.092003 2.469762 2.161299 4.310625 0.000000 8.329853 7.593296 8.272173 5.383588 3.896812 3.406022 3.405120 2.160383 4.301157 2.160048 4.301591 1.092260 2.491322 2.491487 0.000000 2.449759 3.089420 1.457367 2.549728 3.789400 4.990534 4.168187 6.181943 5.191596 5.542450 3.679395 6.416474 7.111191 6.099474 7.474592 0.000000 3.692369 4.491130 2.530379 3.879720 4.920143 6.160881 5.025024 7.244152 6.443351 6.311824 4.351264 7.313086 8.203808 6.692763 8.314933 1.484876 0.000000 4.082289 5.025356 3.046600 4.966855 6.131753 7.283871 6.369978 8.434438 7.424516 7.664390 5.743797 8.605735 9.340500 8.073837 9.618428 2.502522 1.403362 0.000000 4.894508 5.590307 3.701397 4.428268 5.120444 6.423556 4.846794 7.305259 6.907964 5.973347 4.014610 7.116129 8.320281 6.141722 8.025348 2.509265 1.401690 2.419190 0.000000 5.462005 6.415055 4.397529 6.211219 7.258422 8.429585 7.339312 9.499670 8.631466 8.553613 6.634859 9.559560 10.421072 8.843884 10.522017 3.781622 2.424240 1.391677 2.789110 0.000000 3.601349 4.581743 2.814956 5.050172 6.359898 7.410676 6.809774 8.655407 7.397422 8.151004 6.292430 8.986146 9.498995 8.669501 10.035068 2.717767 2.169015 1.092944 3.413374 2.152028 0.000000 6.092410 6.867512 4.873107 5.793376 6.432159 7.704028 6.070451 8.519340 8.196599 7.084756 5.215584 8.250847 9.523882 7.130310 9.095737 3.787557 2.424407 2.789366 1.393348 2.414359 3.882253 0.000000 5.093457 5.631250 3.968596 4.064905 4.496484 5.831939 3.990625 6.584944 6.455886 5.034733 3.078219 6.251654 7.634614 5.116776 7.119465 2.727989 2.165882 3.412280 1.092439 3.881370 4.321174 2.154110 0.000000 6.332160 7.221652 5.157554 6.562831 7.390683 8.617758 7.214516 9.540853 8.977449 8.303125 6.416145 9.405054 10.507127 8.431542 10.290143 4.285982 2.801546 2.416256 2.416201 1.395778 3.403453 1.394275 3.403307 0.000000 6.028648 7.016006 5.076233 7.085571 8.200062 9.322057 8.364526 10.433363 9.442165 9.593939 7.692058 10.560523 11.321362 9.913763 11.533706 4.653421 3.411498 2.152522 3.881169 1.092075 2.470921 3.405676 4.973445 2.161586 0.000000 7.022856 7.742514 5.797065 6.423694 6.860992 8.127312 6.293244 8.796677 8.726405 7.145835 5.398057 8.364414 9.813658 7.030885 9.117797 4.661295 3.411134 3.881406 2.153671 3.406243 4.974312 1.092090 2.473363 2.160774 4.310865 0.000000 7.393529 8.299007 6.223012 7.632148 8.410534 9.627061 8.170359 10.503229 10.004412 9.194974 7.354700 10.312663 11.465754 9.252204 11.156902 5.378187 3.893793 3.405677 3.406185 2.160665 4.303089 2.159703 4.303955 1.092247 2.491559 2.491482 0.000000 2.372962 1.456481 3.627947 3.762875 4.925730 5.129904 6.167134 6.467487 4.478649 7.314443 6.394659 7.446227 6.895019 8.266402 8.476277 4.428731 5.741643 6.057194 6.926293 7.423077 5.419506 8.148397 7.039441 8.366942 7.878714 9.068558 9.417974 0.000000 3.659660 2.497191 4.840154 4.188297 5.038296 4.850668 6.399530 6.081843 3.975172 7.373268 6.845270 7.240595 6.297349 8.404773 8.198392 5.395483 6.727423 7.108535 7.830536 8.453645 6.512224 9.070941 7.859638 9.348687 8.921876 9.946946 10.396182 1.407184 0.000000 2.781153 2.489004 4.023504 4.975431 6.236995 6.527348 7.408501 7.867037 5.891075 8.608907 7.516840 8.813250 8.298407 9.519538 9.850406 5.102363 6.259046 6.314068 7.552333 7.624720 5.505297 8.677173 7.807428 8.711844 7.921616 9.662503 9.719181 1.413362 2.421376 0.000000 4.798629 3.771494 6.029348 5.570324 6.366818 6.039993 7.742843 7.179885 5.076468 8.657796 8.222772 8.414654 7.244220 9.706769 9.319377 6.672446 7.947291 8.187743 9.107716 9.500693 7.483926 10.305561 9.195175 10.483754 9.862860 11.214883 11.506027 2.435611 1.386564 2.798831 0.000000 4.030570 2.736628 5.064162 3.719343 4.308909 3.916481 5.703997 5.089238 2.965354 6.561839 6.282842 6.306822 5.245835 7.624003 7.231299 5.357109 6.711602 7.253421 7.679799 8.584066 6.793938 8.950082 7.594103 9.353784 9.143480 9.752215 10.406612 2.175202 1.091641 3.420069 2.131100 0.000000 4.153290 3.755278 5.382460 6.177774 7.347994 7.452614 8.590626 8.743590 6.684083 9.728122 8.783038 9.799273 9.039719 10.682365 10.800557 6.427747 7.545111 7.498223 8.860521 8.761648 6.615688 9.951715 9.141829 9.910838 8.958614 10.954702 10.889187 2.427886 2.788368 1.377406 2.434311 3.879655 0.000000 2.450219 2.699739 3.543994 5.149272 6.515265 7.012614 7.555275 8.371686 6.510212 8.828157 7.506316 9.192338 8.911383 9.662211 10.253435 4.802679 5.838136 5.793245 7.154306 7.065240 4.958227 8.216436 7.482178 8.181217 7.322654 9.218909 9.164479 2.167214 3.410589 1.091012 3.889793 4.325677 2.140333 0.000000 5.003202 4.269430 6.263757 6.441011 7.417454 7.256279 8.751835 8.454413 6.351467 9.764384 9.109698 9.635553 8.584548 10.781500 10.575016 7.125338 8.316424 8.368346 9.579100 9.647725 7.536411 10.715171 9.781765 10.748546 9.886839 11.686457 11.741384 2.813594 2.414012 2.417253 1.406147 3.393320 1.410418 3.406502 0.000000 5.756317 4.637748 6.951467 6.127854 6.725003 6.177154 8.120467 7.180543 5.135942 8.903892 8.715015 8.493196 7.081015 9.979482 9.320367 7.468999 8.748014 9.036433 9.850204 10.333243 8.371855 11.054069 9.885259 11.274443 10.711157 11.929435 12.291840 3.415039 2.142078 3.888292 1.089574 2.434614 3.430285 4.979251 2.178491 0.000000 4.816444 4.642535 5.971126 7.117996 8.342895 8.509409 9.546114 9.809217 7.763393 10.717195 9.670946 10.838633 10.121553 11.646251 11.848063 7.116217 8.131760 7.943611 9.482761 9.141483 6.993246 10.504994 9.837463 10.355810 9.233311 11.534894 11.292530 3.424511 3.879312 2.155336 3.414161 4.970483 1.091237 2.484926 2.156769 4.322916 0.000000 2.984726 3.049272 2.443633 1.447681 2.487739 3.698079 2.945350 4.846436 4.008238 4.303393 2.680703 5.094041 5.786449 4.963543 6.156402 1.363548 2.482759 3.649423 3.021717 4.822895 3.917453 4.371221 2.813374 5.117584 5.744706 5.059720 6.184818 4.415988 5.087033 5.408769 6.438090 4.780776 6.687830 5.359726 7.143918 7.088570 7.524074 0.000000 4.054094 4.085372 3.408242 2.143970 2.595851 3.785662 2.693748 4.725826 4.264296 3.913357 2.380484 4.782142 5.693275 4.465026 5.779861 2.082175 2.618653 3.851120 2.696814 4.801511 4.339804 3.942720 2.328569 4.841911 5.782927 4.479533 5.845263 5.397954 5.937742 6.430005 7.273930 5.508378 7.675096 6.408324 8.057686 7.837339 8.526574 1.093210 0.000000 2.412045 1.433480 3.014710 1.372730 2.461709 2.966964 3.660708 4.325568 2.734155 4.825377 3.952118 5.096231 5.002453 5.758249 6.163023 3.152275 4.616134 5.472854 5.434724 6.820459 5.285926 6.792412 5.218966 7.393266 7.573640 7.528836 8.480415 2.510984 2.942708 3.785747 4.325722 2.623628 4.931105 4.102397 5.161910 4.954277 5.900176 2.504032 3.398794 0.000000 3.313016 2.152395 4.050734 2.112919 2.616045 2.629764 3.891815 3.892433 2.198384 4.830951 4.407656 4.834480 4.405065 5.828387 5.836610 4.227994 5.686732 6.560686 6.438256 7.904883 6.354211 7.806382 6.130888 8.455335 8.654889 8.494296 9.540040 2.716768 2.698085 4.057750 3.996417 2.157854 5.010788 4.566017 4.998293 4.463499 6.032992 3.460358 4.231718 1.091120 0.000000 6.280440 5.595989 7.531631 7.755907 8.692396 8.446050 10.041403 9.589384 7.494135 11.016395 10.426583 10.816179 9.628114 12.046865 11.720974 8.415619 9.563744 9.528739 10.849452 10.766636 8.644103 11.951436 11.085181 11.916554 10.925304 12.939865 12.882493 4.140763 3.657246 3.593989 2.418698 4.542420 2.325830 4.464984 1.329615 2.722014 2.528843 8.457391 9.355770 6.477610 6.257063 0.000000 7.333641 6.481685 8.584968 8.396874 9.156526 8.699789 10.541535 9.717816 7.673387 11.392100 11.048822 11.022605 9.597568 12.455995 11.849816 9.338125 10.521028 10.554935 11.756155 11.794110 9.713700 12.881186 11.932561 12.900862 11.982288 13.838928 13.871407 5.049954 4.213536 4.792430 2.828544 4.857479 3.643786 5.750418 2.377197 2.547154 3.944198 9.214012 10.038689 7.148287 6.770149 1.415686 0.000000 7.469572 6.508193 8.742262 8.283894 8.913648 8.356664 10.284726 9.284910 7.333694 11.047123 10.854644 10.597903 9.098701 12.110607 11.374069 9.481598 10.753882 10.923591 11.932233 12.212916 10.145222 13.124009 12.010442 13.254833 12.487308 14.042435 14.260186 5.123965 4.156684 5.046870 2.830067 4.669462 4.033180 6.043076 2.720865 2.351652 4.458174 9.242935 10.067298 7.011752 6.481500 2.085810 1.101478 0.000000 8.247245 7.470604 9.496652 9.459026 10.244941 9.794964 11.627267 10.804257 8.767324 12.485120 12.118492 12.112627 10.663683 13.547395 12.931865 10.302619 11.448920 11.405661 12.714418 12.614449 10.518881 13.809681 12.930237 13.766169 12.737756 14.788078 14.715259 6.022651 5.275413 5.604453 3.897614 5.950264 4.341047 6.481298 3.248466 3.636499 4.395332 10.241201 11.077446 8.201386 7.840828 2.018358 1.096100 1.790599 0.000000 7.384637 6.484253 8.582307 8.225902 8.938770 8.426020 10.340247 9.421999 7.369605 11.163786 10.884224 10.752317 9.265489 12.240980 11.566085 9.187909 10.319408 10.339079 11.527947 11.539989 9.522951 12.617741 11.719567 12.625273 11.721631 13.563169 13.574913 5.115210 4.152503 5.035964 2.828077 4.657020 4.025183 6.034193 2.716416 2.349398 4.453798 8.999924 9.742222 7.070791 6.725280 2.085115 1.101516 1.800759 1.790914 0.000000 2.242924 3.516024 1.310165 4.220786 5.562638 6.720502 5.937989 7.957114 6.810355 7.308087 5.346549 8.214839 8.861781 7.797737 9.272121 2.342159 2.810850 3.043957 3.873240 4.204598 2.837650 4.835512 4.260885 4.975926 4.792221 5.751867 5.965056 4.580918 5.900386 4.653385 6.995704 6.240765 5.966052 3.904728 7.031306 7.980801 6.361120 3.524369 4.361538 4.217971 5.199071 8.234937 9.398627 9.594136 10.241022 9.484988 0.000000 2.273422 3.554661 1.878607 4.741284 6.113613 7.177480 6.592719 8.444403 7.170446 7.951881 6.072121 8.786853 9.298211 8.483790 9.847834 3.182085 3.756178 3.835180 4.847465 4.963193 3.424007 5.777298 5.219572 5.830291 5.414513 6.696858 6.781759 4.387097 5.772006 4.208056 6.750876 6.257109 5.456526 3.327241 6.624710 7.783921 5.737971 4.269230 5.192365 4.469143 5.352569 7.769621 9.000410 9.203870 9.787771 9.185890 0.975419 0.000000 0.1983975 0.1061768 0.0732970 1 -1168.51470604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.65D+02 5.76D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.38D+01 6.15D-01. 144 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 3.58D-01 5.58D-02. 144 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 4.48D-03 5.78D-03. 144 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 3.36D-05 4.61D-04. 144 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 2.13D-07 3.72D-05. 133 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.21D-09 2.17D-06. 52 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 5.90D-12 1.56D-07. 3 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 2.97D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1052 with 147 vectors. Isotropic polarizability for W= 0.000000 446.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.59224 3.62916 3.71095 3.71692 3.78103 3.83851 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 48 N C C C C C C C H C H C H H H C C C C C H C H C H H H C C C C H C H C H H C H C H O C H H H O H -0.108472 0.130998 0.187219 0.079882 0.014212 -0.048005 -0.046695 -0.033127 0.050784 -0.033710 0.053982 -0.018440 0.054604 0.055386 0.058123 -0.017161 0.022427 -0.033927 -0.041970 -0.038458 0.049771 -0.036006 0.049142 -0.021431 0.054264 0.054000 0.056274 0.012085 -0.020745 -0.012217 -0.128172 0.060048 -0.061873 0.049840 0.251553 0.052219 0.051301 0.016761 0.087951 -0.060214 0.090699 -0.321322 0.104346 0.069649 0.080121 0.069382 -0.133801 0.248724 1.00000 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 24 28 29 30 31 33 35 38 40 42 43 47 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 C O -0.108472 0.130998 0.187219 0.079882 0.014212 0.002779 0.007287 0.021477 0.021676 0.039683 -0.017161 0.022427 0.015845 0.007172 0.015807 0.017993 0.034843 0.012085 0.039303 0.037624 -0.075953 -0.010572 0.251553 0.104712 0.030484 -0.321322 0.323499 0.114923 1.00000 400.439 75.492 422.374 185.829 -89.752 516.710 296.713 51.302 339.669 101.653 -49.361 369.903 -8.4884 -0.0006 0.0002 0.0004 6.3448 9.7548 21.3151 39.1495 44.3844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4941 39.1177 44.3491 52.4125 55.0616 62.0484 78.4553 98.8677 110.9912 124.0871 161.1180 170.2443 219.6982 222.0559 232.1785 250.8820 258.5833 261.6552 278.0920 321.9688 329.4137 376.4628 399.4957 422.3563 425.0326 431.0121 447.9371 467.5406 490.9657 502.1939 525.8425 536.8874 577.9825 619.6847 630.1520 632.7448 635.5527 647.7736 652.3050 663.6810 682.1323 707.8024 727.6831 728.6397 768.9558 774.5725 782.2861 799.5040 808.6643 824.4609 840.5914 864.4967 876.6058 881.9749 883.3458 908.9992 933.3085 966.9501 979.9247 993.9329 1007.6377 1009.8499 1018.1059 1018.7532 1020.2114 1027.3055 1028.0307 1029.5427 1050.4225 1053.1763 1063.2285 1069.6246 1079.8402 1087.6617 1103.9738 1120.9259 1122.3424 1131.6655 1171.4128 1172.5015 1177.5187 1196.3551 1206.6214 1207.5809 1212.3664 1239.3039 1272.5616 1305.5939 1319.0297 1330.3009 1334.2108 1343.2925 1356.5162 1370.1373 1371.0803 1375.0605 1395.4392 1429.1715 1466.6997 1473.0466 1482.2603 1485.2110 1489.1511 1493.7366 1512.9818 1532.0605 1542.2462 1547.4091 1582.1851 1604.6354 1643.5712 1651.6707 1665.6559 1666.6223 1685.8715 1692.2312 1694.1764 1739.7968 3047.6765 3147.0609 3199.8932 3206.4124 3207.9805 3209.5288 3212.6171 3213.6854 3217.3830 3220.9517 3224.4608 3227.9858 3228.7859 3232.7449 3234.2733 3234.7534 3239.6170 3241.4509 3255.1893 3732.5410 5.1811 3.6686 4.8578 4.6222 4.6133 4.1606 4.6485 5.1583 4.4981 4.4619 4.6306 4.8143 2.3903 4.5000 2.3269 3.2522 4.1945 4.5127 5.6013 4.5214 5.0516 4.6378 5.9501 2.8960 2.9124 3.0543 6.0692 3.8604 4.2637 4.2311 3.7994 2.6045 5.3264 4.5647 4.3013 3.8828 3.8257 2.8571 4.1334 2.8200 4.5398 3.5880 1.6221 1.6356 3.6580 3.2162 3.8623 3.0450 3.2109 3.6009 1.2648 5.3609 1.8710 1.2502 1.2554 5.5079 1.6975 1.3899 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