Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 52 52 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 498.3905999999997 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;12;13;14;15;16;3;4;5;6;7;1;2;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nS0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.195,-.703,.632;-3.863,-3.88,-.053;-1.163,3.698,-.52;1.397,2.784,-2.653;2.578,3.687,-.914;-3.932,.492,2.416;-5.8,1.777,.301;.184,1.869,.105;-2.738,1.011,.462;4.408,.061,-.142;6.062,-.821,.922;7.162,-1.745,1.198;-5.828,.433,-.098;-5.661,-2.231,-.74;-3.657,-2.317,.509;-6.006,-4.438,-1.566;-.256,1.015,1.191;-1.62,1.732,1.071;-.887,2.689,.086;1.355,1.715,-.564;2.074,.574,-.46;1.603,-.653,.318;3.396,.323,-1.146;1.826,2.846,-1.471;-3.773,.47,1.206;5.318,-.908,-.176;4.589,.785,1.023;5.644,.22,1.699;-4.806,-.226,.359;5.574,-1.991,-1.223;6.622,-2.854,-.939;-4.692,-1.652,.035;7.351,-2.688,.24;-5.321,-3.495,-.872;-6.945,2.42,-.238;.269,1.215,2.132;-1.92,2.249,1.991;2.12,-.71,1.281;1.837,-1.564,-.242;-2.769,.89,-.547;3.744,1.171,-1.743;3.298,-.529,-1.825;3.952,1.626,1.222;6.157,.416,2.62;4.982,-2.079,-2.124;6.875,-3.653,-1.628;8.171,-3.37,.454;-7.858,1.955,.146;-6.929,3.469,.069;-6.929,2.374,-1.331;-6.869,-4.223,-2.054;-5.683,-5.398,-1.625; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/cephalosporins/cefozopran_0/geom/Gau-2460926.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/cephalosporins/cefozopran_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 27 28 29 30 30 31 31 33 35 35 35 17 22 15 34 19 24 24 25 13 35 17 19 20 18 25 40 23 26 27 12 26 28 33 29 32 34 32 34 51 52 18 36 19 37 21 24 22 23 38 39 41 42 29 30 28 43 44 32 31 45 33 46 47 48 49 50 1.8077 1.8259 1.6737 1.716 1.2089 1.259 1.2582 1.2206 1.4023 1.4195 1.4499 1.349 1.3574 1.4631 1.3847 1.0167 1.4494 1.3297 1.3835 1.4629 1.3292 1.3646 1.3575 1.2991 1.3692 1.3156 1.3184 1.3565 1.0145 1.0146 1.5456 1.0959 1.5567 1.0971 1.3526 1.5244 1.5273 1.5104 1.0945 1.0947 1.0939 1.0939 1.5063 1.528 1.3745 1.0736 1.0723 1.4668 1.387 1.0817 1.3961 1.085 1.0878 1.0942 1.0931 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 17 15 13 17 17 19 18 18 25 23 23 26 12 12 26 11 7 32 2 34 34 51 1 1 1 8 8 18 9 9 9 17 17 19 3 3 8 8 8 21 20 20 22 1 1 1 21 21 38 10 10 10 21 21 41 4 4 5 6 6 9 10 10 11 10 10 28 11 11 27 13 13 25 26 26 31 30 30 33 14 14 15 12 12 31 2 2 14 7 7 7 48 48 49 1 2 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 35 19 20 20 25 40 40 26 27 27 26 28 28 33 29 34 32 51 52 52 8 18 36 18 36 36 17 19 37 19 37 37 8 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 9 29 29 11 30 30 28 43 43 27 44 44 25 32 32 31 45 45 33 46 46 15 29 29 31 47 47 14 16 16 48 49 50 49 50 50 93.4618 93.1709 108.0596 97.3337 124.341 138.3246 122.686 119.6721 117.6414 126.2869 125.4527 108.2603 122.3721 127.2116 110.4163 114.2254 111.7403 106.2709 104.6963 121.8943 121.7861 116.3196 108.5368 116.5285 115.0106 86.3549 112.9699 113.8754 118.5584 113.5391 111.8583 85.3409 113.2536 111.694 134.079 136.2836 89.4976 121.0888 118.4004 120.4887 123.5672 124.7857 111.5785 114.4108 108.2047 106.0029 110.143 110.0032 107.8062 109.0596 107.2204 110.5936 113.4218 109.4479 107.0696 130.7089 114.6329 114.6582 128.5319 118.4518 113.0161 108.3149 130.4425 121.2427 107.4241 119.2338 133.3337 105.5844 118.8129 135.6019 120.1944 118.4645 121.3406 115.2968 122.4623 122.2408 119.5704 120.2904 120.1392 123.0779 118.7591 118.1629 127.2926 113.681 119.0264 112.7839 121.1481 126.068 110.3217 108.436 110.3951 108.7519 110.1776 108.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 22 22 22 17 17 17 34 15 15 35 13 13 13 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 26 26 26 27 27 27 23 23 27 27 23 23 26 26 26 28 12 12 28 28 12 12 26 26 11 11 7 7 34 34 32 32 2 2 51 51 52 52 1 1 1 8 8 8 36 36 36 9 9 17 17 37 37 8 8 24 24 8 8 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 9 9 10 10 11 11 10 10 43 43 13 13 25 25 26 26 45 45 30 30 46 46 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 17 17 17 22 22 22 15 34 34 13 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 12 12 26 26 26 26 28 28 28 28 33 33 29 29 32 32 34 34 32 32 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 29 29 29 29 30 30 30 30 28 28 28 28 32 32 32 32 31 31 31 31 33 33 33 33 8 18 36 21 38 39 32 14 16 29 48 49 50 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 29 6 29 21 41 42 21 41 42 11 30 11 30 28 43 28 43 33 33 10 30 10 30 27 44 27 44 31 47 25 32 15 29 2 16 14 29 2 14 2 14 9 19 37 9 19 37 9 19 37 3 8 3 8 3 8 22 23 22 23 4 5 4 5 1 38 39 1 38 39 10 41 42 10 41 42 13 32 13 32 31 45 31 45 11 44 11 44 14 15 14 15 33 46 33 46 12 47 12 47 60.7132 156.0173 -66.9214 -46.9443 76.2415 -168.3411 -0.0255 0.0393 -179.9637 -179.9984 61.0333 -179.9667 -60.9802 126.5155 9.7283 -104.6962 -53.2244 -170.0115 75.5639 174.2844 -9.6391 -6.0387 170.0378 14.5549 -167.1463 -165.057 13.2418 103.9723 -158.1982 -30.6675 -75.7461 22.0834 149.6141 -0.0439 -179.9177 179.6799 -0.1939 134.9689 -101.8444 14.5628 -45.0121 78.1747 -165.4182 -179.9411 0.0537 0.0426 -179.9627 179.9489 -0.9729 -0.0349 179.0433 0.0348 -179.9355 179.9906 -0.0047 -0.0346 179.97 179.9856 0.2653 0.0123 -179.7079 -0.0441 179.9873 -0.051 179.6787 0.0187 -179.8599 -0.0373 179.9659 0.0094 179.8887 179.9827 -0.0208 0.0121 -179.9913 -2.9773 -117.2983 131.0695 105.9424 -8.3786 -120.0108 -140.5147 105.1643 -6.4679 65.7263 -110.1951 -175.0861 8.9925 -61.8897 122.1889 4.3953 -178.8725 -173.8681 2.864 -88.2874 91.6598 90.0219 -90.0308 19.4131 -102.7211 138.583 -157.7011 80.1647 -38.5312 120.208 0.8011 -118.6845 -62.7199 177.8733 58.3877 89.8116 -89.9102 -90.3007 89.9775 179.9857 0.1043 -0.0201 -179.9016 0.0137 179.6634 -178.8804 0.7693 0.3128 -179.5718 -179.9608 0.1547 0.0134 -179.9552 179.8951 -0.0734 0.0205 179.9875 179.9891 -0.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 52 1.00e+00 60 F Berny optimization. local minimum Step number 124 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00192 0.00204 0.00262 0.00322 0.00476 0.00519 0.00638 0.00779 0.00817 0.00936 0.01019 0.01202 0.01263 0.01393 0.01422 0.01433 0.01525 0.01643 0.01708 0.01773 0.01809 0.01960 0.02030 0.02092 0.02189 0.02370 0.02411 0.02496 0.02551 0.03086 0.03240 0.03345 0.03456 0.03746 0.03943 0.03965 0.04328 0.04683 0.04872 0.05092 0.05431 0.06068 0.06277 0.06911 0.07020 0.07326 0.07524 0.08684 0.09816 0.10184 0.10414 0.10769 0.10961 0.11435 0.12118 0.12223 0.13622 0.14166 0.14847 0.15509 0.15877 0.15957 0.15981 0.16016 0.16087 0.16113 0.16173 0.18113 0.18808 0.19172 0.20584 0.20773 0.21460 0.21649 0.22116 0.22517 0.23052 0.23239 0.23248 0.24065 0.24270 0.24367 0.24598 0.24687 0.24846 0.25064 0.25255 0.25327 0.25776 0.26042 0.26230 0.26537 0.26999 0.27112 0.28349 0.28791 0.30260 0.31133 0.31760 0.31974 0.32793 0.33904 0.34045 0.34066 0.34201 0.34317 0.34333 0.34354 0.34366 0.34412 0.34524 0.34700 0.35082 0.35405 0.35640 0.35770 0.36177 0.36623 0.36947 0.36962 0.38348 0.39219 0.39905 0.40305 0.41947 0.42621 0.44955 0.45297 0.45338 0.45843 0.47022 0.47623 0.48519 0.48758 0.49137 0.49678 0.50604 0.51019 0.53209 0.55585 0.57590 0.58653 0.60103 0.61782 0.66573 0.70854 0.80446 0.82926 0.85325 -2.19360041e-11 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 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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0.13118 -2.94154 -2.50913 0.70133 2.12336 -2.41905 -0.15394 -1.02538 0.71540 2.98051 0.00404 3.14080 -3.13044 0.00632 2.13229 -2.03498 -0.01026 -1.02231 1.09360 3.11831 3.13184 -0.00959 0.00162 -3.13981 -3.13122 0.00737 -0.00060 3.13799 0.00188 3.14119 3.13757 -0.00416 -0.00205 3.13940 -3.13795 0.00529 0.00168 -3.13827 0.00073 3.14116 0.06000 3.14079 -0.00081 3.13101 0.00228 -3.11005 -0.00113 -3.13326 3.00044 -0.17391 0.21485 -2.95950 0.12724 -1.92425 2.36659 2.10142 0.04992 -1.94243 -2.19025 2.04144 0.04909 0.95525 -2.15532 3.05787 -0.05270 -1.25708 1.91553 0.02860 -3.07458 3.09517 -0.00801 -1.99888 1.18290 1.21551 -1.88589 0.46036 -1.69941 2.51275 -2.71898 1.40443 -0.66659 1.64887 -0.43489 -2.54279 -1.45747 2.74195 0.63405 1.60067 -1.48082 -1.53627 1.66542 -3.13817 0.00430 0.00360 -3.13712 -0.00066 3.13904 -3.13887 0.00084 -0.03105 3.10107 3.05302 -0.09804 -0.00129 3.14144 3.13941 -0.00104 -0.00095 -3.14132 3.13951 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000052 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.134188e-12 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 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 27 28 29 30 30 31 31 33 35 35 35 17 22 15 34 19 24 24 25 13 35 17 19 20 18 25 40 23 26 27 12 26 28 33 29 32 34 32 34 51 52 18 36 19 37 21 24 22 23 38 39 41 42 29 30 28 43 44 32 31 45 33 46 47 48 49 50 1.8291 1.8507 1.6908 1.772 1.2095 1.2496 1.258 1.2248 1.3851 1.4343 1.4651 1.3873 1.3955 1.4341 1.3617 1.0113 1.4937 1.3512 1.3815 1.3473 1.3787 1.3807 1.3145 1.2874 1.3691 1.3168 1.3198 1.343 1.0099 1.0078 1.565 1.0922 1.5557 1.0912 1.354 1.5487 1.5154 1.5068 1.0961 1.0943 1.0911 1.0907 1.5225 1.4064 1.3638 1.0849 1.0768 1.4718 1.3718 1.0822 1.4222 1.0827 1.0844 1.0937 1.0905 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 17 15 13 17 17 19 18 18 25 23 23 26 12 12 26 11 7 32 2 34 34 51 1 1 1 8 8 18 9 9 9 17 17 19 3 3 8 8 8 21 20 20 22 1 1 1 21 21 38 10 10 10 21 21 41 4 4 5 6 6 9 10 10 11 10 10 28 11 11 27 13 13 25 26 26 31 30 30 33 14 14 15 12 12 31 2 2 14 7 7 7 48 48 49 1 2 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 35 19 20 20 25 40 40 26 27 27 26 28 28 33 29 34 32 51 52 52 8 18 36 18 36 36 17 19 37 19 37 37 8 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 9 29 29 11 30 30 28 43 43 27 44 44 25 32 32 31 45 45 33 46 46 15 29 29 31 47 47 14 16 16 48 49 50 49 50 50 93.2666 91.2391 109.6179 95.393 126.9808 133.5061 122.2198 119.1041 118.6749 127.0215 124.2078 108.7673 125.5518 125.1476 109.3005 114.7193 111.6771 108.7425 107.3435 118.0023 121.3922 117.5071 111.1171 118.7063 109.6261 88.0682 112.5803 115.0874 119.3916 116.3184 107.9476 85.0963 112.7598 114.1422 132.7653 135.9313 91.2773 119.3461 116.0754 124.4494 124.8619 118.502 116.602 114.9503 108.0126 104.5108 111.9751 109.9784 106.8675 112.1571 107.1643 106.7212 110.3369 111.8052 108.4415 129.728 117.025 113.1977 124.4215 121.0595 114.5184 106.9516 133.9662 119.0821 108.5744 120.8898 130.5356 106.406 121.5646 132.0292 123.1616 118.9933 117.7575 116.4246 121.0613 122.514 119.5675 120.9846 119.4479 121.0417 121.0921 117.8639 124.6543 114.7074 120.6382 111.633 123.8761 124.4682 110.762 105.2111 110.7671 110.0426 109.9452 110.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 22 22 22 17 17 17 34 15 15 35 13 13 13 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 26 26 26 27 27 27 23 23 27 27 23 23 26 26 26 28 12 12 28 28 12 12 26 26 11 11 7 7 34 34 32 32 2 2 51 51 52 52 1 1 1 8 8 8 36 36 36 9 9 17 17 37 37 8 8 24 24 8 8 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 9 9 10 10 11 11 10 10 43 43 13 13 25 25 26 26 45 45 30 30 46 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 17 17 17 22 22 22 15 34 34 13 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 12 12 26 26 26 26 28 28 28 28 33 33 29 29 32 32 34 34 32 32 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 29 29 29 29 30 30 30 30 28 28 28 28 32 32 32 32 31 31 31 31 33 33 33 8 18 36 21 38 39 32 14 16 29 48 49 50 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 29 6 29 21 41 42 21 41 42 11 30 11 30 28 43 28 43 33 33 10 30 10 30 27 44 27 44 31 47 25 32 15 29 2 16 14 29 2 14 2 14 9 19 37 9 19 37 9 19 37 3 8 3 8 3 8 22 23 22 23 4 5 4 5 1 38 39 1 38 39 10 41 42 10 41 42 13 32 13 32 31 45 31 45 11 44 11 44 14 15 14 15 33 46 33 46 12 47 12 54.8284 154.6336 -70.2523 -49.1421 76.6803 -169.7838 0.1123 -0.1473 178.1878 179.6205 61.0618 179.9372 -61.2089 116.9329 -3.2103 -119.6615 -42.5739 -162.7171 80.8317 -175.0878 3.2285 -17.7683 160.548 7.5164 -168.5377 -143.762 40.1839 121.6586 -138.6025 -8.8214 -58.7506 40.9883 170.7694 0.2317 179.9546 -179.3608 0.3621 122.1721 -116.5948 -0.5873 -58.5739 62.6591 178.6667 179.4411 -0.5496 0.0928 -179.898 -179.4056 0.4225 -0.0347 179.7934 0.1077 179.977 179.7692 -0.2384 -0.1176 179.8748 -179.7914 0.303 0.0959 -179.8097 0.0417 179.9754 3.4378 179.9539 -0.0462 179.3939 0.1307 -178.1927 -0.0649 -179.5225 171.9121 -9.9652 12.3111 -169.5661 7.2907 -110.2513 135.5957 120.4023 2.8603 -111.2927 -125.4918 116.9662 2.8132 54.7317 -123.4911 175.203 -3.0198 -72.0258 109.7514 1.6387 -176.1606 177.34 -0.4592 -114.5288 67.7744 69.6426 -108.0542 26.3764 -97.3697 143.9695 -155.7866 80.4673 -38.1935 94.473 -24.9175 -145.6913 -83.5074 157.102 36.3282 91.712 -84.8444 -88.0211 95.4224 -179.8038 0.2462 0.2063 -179.7438 -0.0378 179.8539 -179.8436 0.0481 -1.7789 177.6784 174.9255 -5.6171 -0.0742 179.9913 179.875 -0.0594 -0.0543 -179.9843 179.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 498.3905999999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;12;13;14;15;16;3;4;5;6;7;1;2;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nS0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.195,-.703,.632;-3.863,-3.88,-.053;-1.163,3.698,-.52;1.397,2.784,-2.653;2.578,3.687,-.914;-3.932,.492,2.416;-5.8,1.777,.301;.184,1.869,.105;-2.738,1.011,.462;4.408,.061,-.142;6.062,-.821,.922;7.162,-1.745,1.198;-5.828,.433,-.098;-5.661,-2.231,-.74;-3.657,-2.317,.509;-6.006,-4.438,-1.566;-.256,1.015,1.191;-1.62,1.732,1.071;-.887,2.689,.086;1.355,1.715,-.564;2.074,.574,-.46;1.603,-.653,.318;3.396,.323,-1.146;1.826,2.846,-1.471;-3.773,.47,1.206;5.318,-.908,-.176;4.589,.785,1.023;5.644,.22,1.699;-4.806,-.226,.359;5.574,-1.991,-1.223;6.622,-2.854,-.939;-4.692,-1.652,.035;7.351,-2.688,.24;-5.321,-3.495,-.872;-6.945,2.42,-.238;.269,1.215,2.132;-1.92,2.249,1.991;2.12,-.71,1.281;1.837,-1.564,-.242;-2.769,.89,-.547;3.744,1.171,-1.743;3.298,-.529,-1.825;3.952,1.626,1.222;6.157,.416,2.62;4.982,-2.079,-2.124;6.875,-3.653,-1.628;8.171,-3.37,.454;-7.858,1.955,.146;-6.929,3.469,.069;-6.929,2.374,-1.331;-6.869,-4.223,-2.054;-5.683,-5.398,-1.625; 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4.17744 4.18813 4.19411 4.21552 4.24802 4.28268 4.33272 4.36028 4.37511 4.42570 4.43321 4.45516 4.48241 4.49684 4.57169 4.61670 4.62165 4.70248 4.72255 4.76968 4.94225 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 49 50 51 52 S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.085024 0.362098 -0.500093 -0.609500 -0.608497 -0.528248 -0.391051 -0.494618 -0.489129 -0.538010 -0.346512 -0.256250 -0.208344 -0.502282 -0.592911 -0.620597 -0.064856 -0.061882 0.589135 0.245515 0.035165 -0.399732 -0.140500 0.472270 0.583178 0.634388 0.098700 0.093182 0.179528 -0.026199 -0.096043 0.452936 0.122295 0.312473 -0.066761 0.176083 0.179667 0.172279 0.162331 0.308121 0.178773 0.154062 0.189103 0.191947 0.183610 0.168199 0.174446 0.129443 0.138483 0.129246 0.318238 0.322096 -0.00000 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-0.000003859 0.000000065 -0.000000423 -0.000004809 -0.000001075 -0.000000008 0.000002726 0.000000657 -0.000000465 0.000002899 -0.000005621 -0.000000724 -0.000000471 -0.000006364 -0.000000962 0.000004799 -0.000011000 -0.000000397 -0.000002829 0.000000054 0.000000209 -0.000001933 0.000002933 0.000000652 -0.000000749 0.000004806 0.000000302 0.000000065 0.000004012 0.000000214 0.000000583 0.000001150 -0.000000171 0.000000094 -0.000002256 0.000000228 0.000002036 0.000001563 0.000000973 0.000000644 0.000007123 0.000000152 -0.000001640 0.000000629 -0.000000185 -0.000001459 -0.000000716 0.000000256 -0.000003468 0.000004264 0.000000003 -0.000005052 0.000002735 0.000000241 0.000000653 -0.000000567 -0.000000576 0.000000909 -0.000002815 -0.000000377 -0.000000043 -0.000004980 -0.000000467 0.000001194 -0.000004290 -0.000000930 -0.000003557 -0.000003512 -0.000001371 0.000002941 -0.000009218 0.000000946 0.000003894 0.000006102 -0.000000225 -0.000004940 0.000000255 0.000000023 -0.000004977 0.000003185 -0.000000541 -0.000002416 -0.000003147 -0.000000275 0.000001924 -0.000003776 0.000000263 0.000001956 0.000000824 0.000000652 0.000003182 0.000003823 0.000000274 0.000003480 -0.000000291 0.000000389 -0.000003606 0.000005621 0.000000208 -0.000007370 0.000003894 -0.000000225 0.000003132 -0.000003964 -0.000000750 0.000001097 -0.000006895 -0.000000681 -0.000003987 -0.000005053 0.000000838 0.000003204 0.000005652 0.000001225 0.000003160 0.000008636 0.000000995 0.000006328 0.000005750 -0.000000674 0.000006003 -0.000010026 -0.000001274 0.000004465 -0.000013439 498.3905999999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;12;13;14;15;16;3;4;5;6;7;1;2;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nS0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-1.2046,-.0648;-4.8541,-4.0436,.3896;-1.0834,3.2685,.0065;2.1382,3.2292,-1.7213;2.4942,3.4516,.5098;-4.1237,.4257,2.3438;-5.5965,1.9133,-.138;.3264,1.4085,.475;-2.7996,.5653,.4819;4.6151,.275,-.321;6.4461,-.3286,.726;7.5597,-1.0054,1.0677;-5.9144,.5823,-.3526;-6.3326,-2.1805,-.5786;-4.3925,-2.4477,.7039;-7.1184,-4.3223,-1.1569;-.3004,.2264,1.0718;-1.6319,1.0439,1.163;-.8317,2.172,.4508;1.5209,1.4519,-.2451;2.1384,.2934,-.5765;1.6133,-1.0911,-.2541;3.4707,.3635,-1.277;2.0947,2.8624,-.5275;-3.9612,.291,1.1374;5.6099,-.6395,-.3252;4.8249,1.1553,.7229;5.9623,.7874,1.3794;-5.089,-.2057,.2434;5.914,-1.7476,-1.136;7.044,-2.4526,-.8075;-5.2782,-1.6603,.123;7.8306,-2.0399,.3032;-6.2592,-3.4947,-.5402;-6.5361,2.7499,-.8269;.1437,-.0439,2.0324;-1.9142,1.2776,2.1908;2.0735,-1.5038,.6511;1.8478,-1.7797,-1.0717;-2.7646,.4317,-.52;3.5693,1.3101,-1.8105;3.5957,-.4504,-1.9923;4.1394,1.9761,.9057;6.4687,1.2043,2.2334;5.2822,-2.018,-1.9719;7.3473,-3.3187,-1.3819;8.7272,-2.5842,.5782;-7.5505,2.5824,-.454;-6.2222,3.7715,-.6101;-6.5,2.5678,-1.9047;-7.9561,-3.9241,-1.5566;-7.1155,-5.3133,-.9742; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 0 0 0 0 498.3905999999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;8;9;10;11;12;13;14;15;16;3;4;5;6;7;1;2;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52/rA:52nS0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-1.2046,-.0648;-4.8541,-4.0436,.3896;-1.0834,3.2685,.0065;2.1382,3.2292,-1.7213;2.4942,3.4516,.5098;-4.1237,.4256,2.3438;-5.5965,1.9133,-.138;.3264,1.4085,.475;-2.7996,.5653,.4819;4.6151,.2751,-.321;6.4461,-.3286,.726;7.5597,-1.0054,1.0677;-5.9144,.5823,-.3526;-6.3326,-2.1805,-.5786;-4.3925,-2.4477,.7039;-7.1184,-4.3223,-1.1569;-.3004,.2264,1.0718;-1.6319,1.0439,1.163;-.8317,2.172,.4508;1.5209,1.4519,-.2451;2.1384,.2934,-.5765;1.6133,-1.0911,-.2541;3.4707,.3635,-1.277;2.0947,2.8624,-.5275;-3.9612,.291,1.1374;5.6099,-.6395,-.3252;4.8249,1.1553,.7229;5.9623,.7874,1.3794;-5.089,-.2057,.2434;5.914,-1.7476,-1.136;7.044,-2.4526,-.8075;-5.2782,-1.6603,.123;7.8306,-2.0399,.3032;-6.2592,-3.4947,-.5402;-6.5361,2.7499,-.8269;.1437,-.0439,2.0324;-1.9142,1.2776,2.1908;2.0735,-1.5038,.6511;1.8478,-1.7797,-1.0717;-2.7646,.4317,-.52;3.5693,1.3101,-1.8105;3.5957,-.4504,-1.9923;4.1394,1.9761,.9057;6.4687,1.2043,2.2334;5.2822,-2.018,-1.9719;7.3473,-3.3187,-1.3819;8.7272,-2.5842,.5782;-7.5505,2.5824,-.454;-6.2222,3.7715,-.6101;-6.5,2.5678,-1.9047;-7.9561,-3.9241,-1.5566;-7.1155,-5.3133,-.9742; NEW-compound opt 6-31G** 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 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 27 27 28 29 30 30 31 31 33 35 35 35 17 22 15 34 19 24 24 25 13 35 17 19 20 18 25 40 23 26 27 12 26 28 33 29 32 34 32 34 51 52 18 36 19 37 21 24 22 23 38 39 41 42 29 30 28 43 44 32 31 45 33 46 47 48 49 50 1.8291 1.8507 1.6908 1.772 1.2095 1.2496 1.258 1.2248 1.3851 1.4343 1.4651 1.3873 1.3955 1.4341 1.3617 1.0113 1.4937 1.3512 1.3815 1.3473 1.3787 1.3807 1.3145 1.2874 1.3691 1.3168 1.3198 1.343 1.0099 1.0078 1.565 1.0922 1.5557 1.0912 1.354 1.5487 1.5154 1.5068 1.0961 1.0943 1.0911 1.0907 1.5225 1.4064 1.3638 1.0849 1.0768 1.4718 1.3718 1.0822 1.4222 1.0827 1.0844 1.0937 1.0905 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 17 15 13 17 17 19 18 18 25 23 23 26 12 12 26 11 7 32 2 34 34 51 1 1 1 8 8 18 9 9 9 17 17 19 3 3 8 8 8 21 20 20 22 1 1 1 21 21 38 10 10 10 21 21 41 4 4 5 6 6 9 10 10 11 10 10 28 11 11 27 13 13 25 26 26 31 30 30 33 14 14 15 12 12 31 2 2 14 7 7 7 48 48 49 1 2 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 22 34 35 19 20 20 25 40 40 26 27 27 26 28 28 33 29 34 32 51 52 52 8 18 36 18 36 36 17 19 37 19 37 37 8 18 18 21 24 24 22 23 23 21 38 39 38 39 39 21 41 42 41 42 42 5 20 20 9 29 29 11 30 30 28 43 43 27 44 44 25 32 32 31 45 45 33 46 46 15 29 29 31 47 47 14 16 16 48 49 50 49 50 50 93.2666 91.2391 109.6179 95.393 126.9808 133.5061 122.2198 119.1041 118.6749 127.0215 124.2078 108.7673 125.5518 125.1476 109.3005 114.7193 111.6771 108.7425 107.3435 118.0023 121.3922 117.5071 111.1171 118.7063 109.6261 88.0682 112.5803 115.0874 119.3916 116.3184 107.9476 85.0963 112.7598 114.1422 132.7653 135.9313 91.2773 119.3461 116.0754 124.4494 124.8619 118.502 116.602 114.9503 108.0126 104.5108 111.9751 109.9784 106.8675 112.1571 107.1643 106.7212 110.3369 111.8052 108.4415 129.728 117.025 113.1977 124.4215 121.0595 114.5184 106.9516 133.9662 119.0821 108.5744 120.8898 130.5356 106.406 121.5646 132.0292 123.1616 118.9933 117.7575 116.4246 121.0613 122.514 119.5675 120.9846 119.4479 121.0417 121.0921 117.8639 124.6543 114.7074 120.6382 111.633 123.8761 124.4682 110.762 105.2111 110.7671 110.0426 109.9452 110.0223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 22 22 22 17 17 17 34 15 15 35 13 13 13 19 19 19 20 20 20 17 17 20 20 17 17 19 19 25 25 25 40 40 40 18 18 40 40 26 26 26 27 27 27 23 23 27 27 23 23 26 26 26 28 12 12 28 28 12 12 26 26 11 11 7 7 34 34 32 32 2 2 51 51 52 52 1 1 1 8 8 8 36 36 36 9 9 17 17 37 37 8 8 24 24 8 8 21 21 20 20 20 23 23 23 20 20 20 22 22 22 6 6 9 9 10 10 11 11 10 10 43 43 13 13 25 25 26 26 45 45 30 30 46 46 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 14 14 14 14 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 17 17 17 22 22 22 15 34 34 13 35 35 35 17 17 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 25 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 12 12 26 26 26 26 28 28 28 28 33 33 29 29 32 32 34 34 32 32 34 34 34 34 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 22 22 22 22 22 22 23 23 23 23 23 23 29 29 29 29 30 30 30 30 28 28 28 28 32 32 32 32 31 31 31 31 33 33 33 33 8 18 36 21 38 39 32 14 16 29 48 49 50 1 18 36 1 18 36 3 18 3 18 21 24 21 24 17 19 37 17 19 37 6 29 6 29 21 41 42 21 41 42 11 30 11 30 28 43 28 43 33 33 10 30 10 30 27 44 27 44 31 47 25 32 15 29 2 16 14 29 2 14 2 14 9 19 37 9 19 37 9 19 37 3 8 3 8 3 8 22 23 22 23 4 5 4 5 1 38 39 1 38 39 10 41 42 10 41 42 13 32 13 32 31 45 31 45 11 44 11 44 14 15 14 15 33 46 33 46 12 47 12 47 54.8284 154.6336 -70.2523 -49.1421 76.6803 -169.7838 0.1123 -0.1473 178.1878 179.6205 61.0618 179.9372 -61.2089 116.9329 -3.2103 -119.6615 -42.5739 -162.7171 80.8317 -175.0878 3.2285 -17.7683 160.548 7.5164 -168.5377 -143.762 40.1839 121.6586 -138.6025 -8.8214 -58.7506 40.9883 170.7694 0.2317 179.9546 -179.3608 0.3621 122.1721 -116.5948 -0.5873 -58.5739 62.6591 178.6667 179.4411 -0.5496 0.0928 -179.898 -179.4056 0.4225 -0.0347 179.7934 0.1077 179.977 179.7692 -0.2384 -0.1176 179.8748 -179.7914 0.303 0.0959 -179.8097 0.0417 179.9754 3.4378 179.9539 -0.0462 179.3939 0.1307 -178.1927 -0.0649 -179.5225 171.9121 -9.9652 12.3111 -169.5661 7.2907 -110.2513 135.5957 120.4023 2.8603 -111.2927 -125.4918 116.9662 2.8132 54.7317 -123.4911 175.203 -3.0198 -72.0258 109.7514 1.6387 -176.1606 177.34 -0.4592 -114.5288 67.7744 69.6426 -108.0542 26.3764 -97.3697 143.9695 -155.7866 80.4673 -38.1935 94.473 -24.9175 -145.6913 -83.5074 157.102 36.3282 91.712 -84.8444 -88.0211 95.4224 -179.8038 0.2462 0.2063 -179.7438 -0.0378 179.8539 -179.8436 0.0481 -1.7789 177.6784 174.9255 -5.6171 -0.0742 179.9913 179.875 -0.0594 -0.0543 -179.9843 179.8811 -0.0489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00198 0.00207 0.00266 0.00297 0.00371 0.00396 0.00502 0.00601 0.00679 0.00752 0.00915 0.00937 0.00962 0.01163 0.01278 0.01344 0.01419 0.01571 0.01741 0.01754 0.01846 0.02038 0.02143 0.02221 0.02494 0.02532 0.02902 0.03055 0.03277 0.03344 0.03405 0.03608 0.03642 0.03747 0.03775 0.04309 0.04620 0.04738 0.04764 0.05063 0.05167 0.05475 0.05567 0.05684 0.06257 0.06647 0.06756 0.07318 0.08442 0.08493 0.08559 0.09192 0.09390 0.10059 0.10765 0.10997 0.11018 0.11504 0.11967 0.12283 0.12540 0.12594 0.12993 0.13096 0.14153 0.14760 0.15319 0.15992 0.16231 0.16973 0.17162 0.17477 0.17648 0.17754 0.18048 0.18131 0.18338 0.18522 0.18735 0.19038 0.19227 0.19362 0.19415 0.19720 0.20412 0.20772 0.20939 0.22017 0.22639 0.22903 0.23053 0.23495 0.24224 0.24379 0.25427 0.26180 0.27021 0.27433 0.27746 0.28403 0.28560 0.29590 0.30824 0.31627 0.32310 0.32659 0.33168 0.33830 0.34077 0.34105 0.34260 0.34267 0.34621 0.34860 0.34928 0.35310 0.35684 0.36073 0.36479 0.36722 0.37104 0.37211 0.37309 0.37483 0.38585 0.38830 0.39675 0.40768 0.41442 0.42393 0.45774 0.45839 0.45939 0.46900 0.47462 0.47584 0.48387 0.49522 0.52616 0.53071 0.55035 0.57259 0.59248 0.59441 0.60584 0.70822 0.76830 0.82371 0.85982 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00004820 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.45653 3.49734 3.19511 3.34856 2.28568 2.36146 2.37735 2.31446 2.61753 2.71050 2.76861 2.62166 2.63705 2.71006 2.57320 1.91114 2.82276 2.55347 2.61071 2.54597 2.60542 2.60920 2.48395 2.43277 2.58719 2.48848 2.49413 2.53784 1.90841 1.90437 2.95742 2.06399 2.93986 2.06205 2.55876 2.92660 2.86374 2.84750 2.07135 2.06789 2.06183 2.06111 2.87716 2.65763 2.57717 2.05017 2.03494 2.78121 2.59234 2.04506 2.68761 2.04596 2.04914 2.06672 2.06069 2.06673 1.62781 1.59242 1.91319 1.66492 2.21623 2.33012 2.13314 2.07876 2.07127 2.21694 2.16783 1.89835 2.19129 2.18424 1.90765 2.00223 1.94913 1.89791 1.87350 2.05953 2.11869 2.05089 1.93936 2.07182 1.91334 1.53708 1.96490 2.00865 2.08378 2.03014 1.88404 1.48521 1.96803 1.99216 2.31719 2.37245 1.59309 2.08298 2.02590 2.17205 2.17925 2.06825 2.03509 2.00626 1.88518 1.82406 1.95433 1.91948 1.86519 1.95751 1.87037 1.86264 1.92574 1.95137 1.89266 2.26418 2.04247 1.97567 2.17156 2.11289 1.99872 1.86666 2.33815 2.07838 1.89498 2.10993 2.27828 1.85714 2.12170 2.30434 2.14957 2.07682 2.05526 2.03199 2.11292 2.13827 2.08685 2.11158 2.08476 2.11258 2.11346 2.05711 2.17563 2.00202 2.10553 1.94836 2.16205 2.17238 1.93316 1.83628 1.93325 1.92061 1.91891 1.92025 0.95694 2.69887 -1.22613 -0.85769 1.33832 -2.96329 0.00196 -0.00257 3.10996 3.13497 1.06573 3.14050 -1.06830 2.04086 -0.05603 -2.08849 -0.74305 -2.83995 1.41078 -3.05586 0.05635 -0.31012 2.80209 0.13119 -2.94154 -2.50912 0.70134 2.12334 -2.41907 -0.15396 -1.02539 0.71538 2.98049 0.00404 3.14080 -3.13044 0.00632 2.13231 -2.03496 -0.01025 -1.02231 1.09361 3.11832 3.13184 -0.00959 0.00162 -3.13981 -3.13122 0.00737 -0.00061 3.13799 0.00188 3.14119 3.13756 -0.00416 -0.00205 3.13941 -3.13795 0.00529 0.00167 -3.13827 0.00073 3.14116 0.06000 3.14079 -0.00081 3.13101 0.00228 -3.11005 -0.00113 -3.13326 3.00043 -0.17393 0.21487 -2.95949 0.12725 -1.92425 2.36659 2.10142 0.04992 -1.94242 -2.19024 2.04145 0.04910 0.95525 -2.15533 3.05787 -0.05271 -1.25709 1.91552 0.02860 -3.07458 3.09517 -0.00802 -1.99890 1.18289 1.21549 -1.88590 0.46036 -1.69942 2.51274 -2.71899 1.40442 -0.66660 1.64887 -0.43489 -2.54279 -1.45748 2.74195 0.63405 1.60068 -1.48081 -1.53626 1.66544 -3.13817 0.00430 0.00360 -3.13712 -0.00066 3.13904 -3.13886 0.00084 -0.03105 3.10107 3.05303 -0.09804 -0.00130 3.14144 3.13941 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2.04596 2.04914 2.06672 2.06069 2.06673 1.62781 1.59242 1.91319 1.66492 2.21623 2.33012 2.13314 2.07876 2.07127 2.21694 2.16784 1.89835 2.19129 2.18424 1.90765 2.00223 1.94913 1.89791 1.87350 2.05953 2.11869 2.05089 1.93936 2.07182 1.91334 1.53708 1.96489 2.00865 2.08378 2.03014 1.88404 1.48521 1.96803 1.99216 2.31719 2.37245 1.59309 2.08298 2.02590 2.17205 2.17925 2.06825 2.03509 2.00626 1.88518 1.82406 1.95433 1.91948 1.86519 1.95751 1.87037 1.86263 1.92574 1.95137 1.89266 2.26418 2.04247 1.97567 2.17156 2.11289 1.99872 1.86666 2.33815 2.07838 1.89498 2.10993 2.27827 1.85714 2.12170 2.30435 2.14958 2.07682 2.05526 2.03199 2.11292 2.13827 2.08685 2.11158 2.08476 2.11258 2.11346 2.05711 2.17563 2.00202 2.10553 1.94836 2.16205 2.17238 1.93316 1.83628 1.93325 1.92061 1.91891 1.92025 0.95693 2.69887 -1.22613 -0.85769 1.33833 -2.96328 0.00196 -0.00257 3.10996 3.13497 1.06576 3.14053 -1.06827 2.04086 -0.05603 -2.08849 -0.74305 -2.83995 1.41078 -3.05586 0.05635 -0.31012 2.80209 0.13118 -2.94154 -2.50912 0.70135 2.12331 -2.41910 -0.15399 -1.02542 0.71536 2.98047 0.00405 3.14080 -3.13044 0.00631 2.13232 -2.03495 -0.01024 -1.02230 1.09362 3.11834 3.13184 -0.00959 0.00162 -3.13981 -3.13122 0.00737 -0.00060 3.13799 0.00188 3.14119 3.13757 -0.00416 -0.00205 3.13941 -3.13795 0.00529 0.00168 -3.13827 0.00073 3.14116 0.06000 3.14079 -0.00081 3.13101 0.00228 -3.11005 -0.00113 -3.13326 3.00043 -0.17393 0.21487 -2.95949 0.12725 -1.92425 2.36659 2.10142 0.04993 -1.94242 -2.19025 2.04145 0.04910 0.95525 -2.15533 3.05787 -0.05271 -1.25709 1.91552 0.02860 -3.07458 3.09517 -0.00801 -1.99892 1.18287 1.21548 -1.88592 0.46036 -1.69942 2.51274 -2.71899 1.40442 -0.66660 1.64886 -0.43490 -2.54280 -1.45749 2.74194 0.63404 1.60066 -1.48083 -1.53627 1.66542 -3.13817 0.00430 0.00360 -3.13712 -0.00066 3.13904 -3.13886 0.00084 -0.03104 3.10108 3.05304 -0.09803 -0.00129 3.14144 3.13941 -0.00104 -0.00095 -3.14132 3.13951 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000253 0.000048 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -3.205484e-11 6-31G(d,p) (6D, 7F) 52 52 52 1.00e+00 60 F 0.1886084 0.0439283 0.0376806 1 -2399.44952117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 6.45D-14 1.00D-09 XBig12= 3.99D+02 7.04D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 6.45D-14 1.00D-09 XBig12= 8.50D+01 2.25D+00. 156 vectors produced by pass 2 Test12= 6.45D-14 1.00D-09 XBig12= 9.25D-01 1.63D-01. 156 vectors produced by pass 3 Test12= 6.45D-14 1.00D-09 XBig12= 8.59D-03 1.51D-02. 156 vectors produced by pass 4 Test12= 6.45D-14 1.00D-09 XBig12= 2.54D-05 4.97D-04. 146 vectors produced by pass 5 Test12= 6.45D-14 1.00D-09 XBig12= 3.67D-08 1.79D-05. 58 vectors produced by pass 6 Test12= 6.45D-14 1.00D-09 XBig12= 4.01D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 6.45D-14 1.00D-09 XBig12= 3.86D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 987 with 159 vectors. Isotropic polarizability for W= 0.000000 411.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28663.400S 2025-11-20T19:12:36.000 -19.08323 -19.08173 -14.48929 -14.44389 -14.41922 -14.40882 -14.39149 -14.38739 -14.37842 -14.36181 -14.33958 -10.32036 -10.31728 -10.31193 -10.30874 -10.27722 -10.27120 -10.26971 -10.26857 -10.26293 -10.26044 -10.25791 -10.25768 -10.25511 -10.25333 -10.24482 -10.23698 -10.23634 -10.23158 -10.20875 -7.99815 -7.94908 -5.96332 -5.95883 -5.95385 -5.91385 -5.91110 -5.90354 -1.12335 -1.10881 -1.06713 -1.05739 -1.03132 -1.02086 -1.01717 -0.99390 -0.94870 -0.94531 -0.92979 -0.91379 -0.89478 -0.87161 -0.86676 -0.83954 -0.80739 -0.80302 -0.77800 -0.76973 -0.72491 -0.70740 -0.69826 -0.69577 -0.67691 -0.67421 -0.65147 -0.63489 -0.63067 -0.61101 -0.60869 -0.58359 -0.57769 -0.56358 -0.56058 -0.55304 -0.53490 -0.53354 -0.53091 -0.51599 -0.50790 -0.50575 -0.50469 -0.49127 -0.48421 -0.48360 -0.47578 -0.47406 -0.46700 -0.46549 -0.45777 -0.45632 -0.45322 -0.44458 -0.44142 -0.43603 -0.43233 -0.42987 -0.41886 -0.41567 -0.40451 -0.40177 -0.39667 -0.39602 -0.39147 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0.56946 0.57033 0.57221 0.57467 0.58060 0.59003 0.59463 0.59952 0.60779 0.61526 0.62499 0.62937 0.63448 0.63650 0.63813 0.64494 0.65187 0.65584 0.65925 0.66886 0.67504 0.68072 0.68568 0.70179 0.70353 0.70994 0.71594 0.72445 0.73272 0.74602 0.74765 0.75094 0.75333 0.75660 0.76848 0.77122 0.77612 0.78414 0.78610 0.78974 0.79088 0.79748 0.80098 0.80380 0.80772 0.81475 0.82320 0.82356 0.83460 0.83655 0.83834 0.84289 0.84614 0.85475 0.85788 0.85866 0.86279 0.86738 0.86911 0.87026 0.87783 0.87878 0.88291 0.88771 0.89182 0.90147 0.90926 0.91532 0.91944 0.92572 0.92701 0.93101 0.93829 0.94434 0.95065 0.95586 0.96263 0.97477 0.98192 0.98529 0.99113 0.99776 1.00569 1.00817 1.01168 1.01473 1.02450 1.03050 1.04125 1.04381 1.04797 1.06149 1.06464 1.08062 1.08534 1.09384 1.09962 1.11158 1.11818 1.12288 1.13333 1.14422 1.16490 1.17621 1.18588 1.19286 1.19951 1.20506 1.22222 1.23784 1.24530 1.24887 1.26412 1.27388 1.28040 1.28450 1.28662 1.29386 1.30568 1.30955 1.31587 1.32492 1.32762 1.33137 1.33309 1.34485 1.36255 1.37100 1.37325 1.38055 1.38721 1.39755 1.40305 1.40575 1.41112 1.41721 1.43612 1.43737 1.45132 1.45889 1.48089 1.48907 1.49605 1.50539 1.51482 1.53062 1.54309 1.56265 1.57882 1.59611 1.60410 1.61231 1.61597 1.62940 1.63480 1.64262 1.65303 1.66132 1.67243 1.69049 1.70084 1.72319 1.72757 1.73303 1.73876 1.75236 1.75349 1.75675 1.76694 1.77318 1.78105 1.78814 1.79008 1.80472 1.80869 1.81810 1.82305 1.82812 1.83945 1.84525 1.85145 1.85638 1.85928 1.86420 1.86764 1.87486 1.88523 1.89437 1.89703 1.90184 1.90836 1.91055 1.91494 1.92400 1.93150 1.93945 1.94944 1.95807 1.96124 1.96978 1.97165 1.97765 1.98540 1.99170 1.99912 2.00465 2.01465 2.01721 2.02170 2.02350 2.03325 2.03794 2.04639 2.04768 2.04944 2.06444 2.06555 2.07255 2.08063 2.09684 2.09853 2.10438 2.11295 2.11900 2.13218 2.13516 2.14657 2.15202 2.15795 2.16346 2.17284 2.17610 2.19908 2.20244 2.21155 2.21572 2.23729 2.25015 2.25258 2.25675 2.26488 2.26534 2.27072 2.28900 2.29200 2.29612 2.31035 2.32288 2.33124 2.33381 2.34572 2.35131 2.35614 2.37325 2.38517 2.39099 2.40539 2.42206 2.42413 2.43513 2.44307 2.44753 2.46204 2.46804 2.47668 2.47977 2.48109 2.48642 2.49105 2.49884 2.50236 2.51085 2.51898 2.52493 2.53199 2.54129 2.54924 2.55499 2.56020 2.57643 2.58147 2.59174 2.59583 2.60232 2.60772 2.62759 2.64182 2.64954 2.65803 2.65915 2.66909 2.67350 2.67942 2.69028 2.70015 2.70745 2.71145 2.71485 2.72317 2.72590 2.74097 2.74640 2.75547 2.76333 2.79003 2.80576 2.81311 2.83894 2.84042 2.85291 2.86144 2.86598 2.88279 2.88894 2.89391 2.90424 2.91412 2.92578 2.93185 2.94554 2.97392 2.97932 2.99141 3.00451 3.01751 3.02956 3.04575 3.06456 3.08857 3.11042 3.13881 3.14708 3.19257 3.20773 3.21712 3.23115 3.23880 3.25589 3.26048 3.28144 3.30931 3.32520 3.34052 3.34815 3.40253 3.40475 3.42357 3.43864 3.44510 3.49068 3.50831 3.52976 3.71470 3.73425 3.82288 3.83433 3.91048 3.94936 3.95229 3.97377 3.97965 4.04118 4.04846 4.07751 4.11431 4.13766 4.14311 4.15311 4.17744 4.18813 4.19411 4.21552 4.24802 4.28268 4.33272 4.36028 4.37511 4.42570 4.43321 4.45516 4.48241 4.49684 4.57169 4.61670 4.62165 4.70248 4.72255 4.76968 4.94225 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 49 50 51 52 S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.085024 0.362099 -0.500093 -0.609499 -0.608498 -0.528249 -0.391051 -0.494618 -0.489128 -0.538010 -0.346511 -0.256250 -0.208345 -0.502282 -0.592911 -0.620597 -0.064855 -0.061882 0.589134 0.245515 0.035166 -0.399732 -0.140501 0.472270 0.583178 0.634388 0.098699 0.093182 0.179529 -0.026199 -0.096043 0.452936 0.122295 0.312472 -0.066761 0.176083 0.179667 0.172279 0.162331 0.308121 0.178773 0.154062 0.189103 0.191947 0.183610 0.168199 0.174446 0.129443 0.138483 0.129246 0.318238 0.322096 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C 0.085024 0.362099 -0.500093 -0.609499 -0.608498 -0.528249 -0.391051 -0.494618 -0.181007 -0.538010 -0.346511 -0.256250 -0.208345 -0.502282 -0.592911 0.019737 0.111228 0.117785 0.589134 0.245515 0.035166 -0.065122 0.192335 0.472270 0.583178 0.634388 0.287802 0.285129 0.179529 0.157411 0.072156 0.452936 0.296741 0.312472 0.330412 0.00000 452.943 -80.558 485.855 30.514 28.017 296.633 504.314 -108.203 579.480 54.283 36.372 399.959 -5.3170 -0.0018 -0.0015 -0.0015 2.8927 7.3283 9.2764 14.3967 19.0618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5568 12.6763 18.7164 29.4647 37.9997 43.0481 46.3946 50.1692 56.0153 68.3089 85.4604 89.6134 97.6042 106.3916 118.5119 124.5895 137.7549 150.3240 156.8279 161.1016 171.3371 201.7624 224.8163 225.3321 232.4327 250.6799 267.1347 274.0083 281.8594 293.2183 305.8042 331.0301 332.1659 349.9715 371.3271 382.5435 403.7457 417.9338 420.8771 427.7218 436.6919 485.7955 493.3294 503.2743 544.7534 567.9222 582.4621 586.5337 595.7541 605.7613 614.7372 619.5178 652.9266 656.2812 659.8006 683.7497 703.6862 715.3546 733.7023 745.8373 746.8595 758.0768 762.3995 779.3889 780.7419 786.0024 787.6903 792.7882 809.0310 815.5545 864.1247 891.6686 898.8402 922.1498 927.8941 946.9768 956.1444 967.4420 982.9481 996.9907 1010.1546 1022.0029 1051.6324 1057.7005 1058.0118 1079.2533 1079.8370 1120.1626 1139.8873 1157.5578 1172.0054 1173.9400 1180.3728 1196.2429 1208.3495 1214.2852 1221.8526 1226.0495 1257.4320 1267.9495 1279.0461 1287.3703 1303.6201 1314.4072 1316.0194 1317.3971 1346.9438 1351.4366 1376.4608 1385.8027 1404.9074 1423.3653 1424.2250 1427.4845 1444.7899 1467.5688 1469.5012 1482.5364 1496.6117 1503.0981 1505.8185 1547.3281 1554.9141 1575.0016 1576.5660 1604.0670 1651.7950 1664.3681 1665.9446 1682.2981 1719.3755 1755.8250 1843.8444 3048.7651 3050.3408 3101.3665 3103.5183 3104.4042 3129.0739 3138.1405 3159.8713 3168.5202 3206.2828 3228.5599 3245.1821 3256.4015 3325.1841 3604.1535 3623.9507 3731.8686 7.1047 8.1590 7.1423 6.9390 7.7149 6.5114 7.6389 7.9083 11.2767 4.6238 4.6411 5.9515 2.6485 5.3897 10.1182 5.7890 8.2894 7.8824 4.4494 4.0188 2.1128 8.7223 1.6989 3.2303 5.6971 4.3265 7.8063 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2.1591 10.3215 1.8632 12.3340 6.2759 5.4498 21.6961 4.6195 5.2723 7.6793 1.1411 3.1485 308.3443 57.2945 21.4610 35.3141 12.4890 4.1680 4.8688 7.5094 34.0041 17.1747 10.7233 10.7856 29.2397 3.7836 2.4505 4.2271 13.4866 1.5149 2.8319 32.9967 120.2337 29.3788 16.4915 40.6788 9.4856 6.2307 0.7746 2.0823 1.6338 5.5558 4.5590 2.0201 13.8524 1.6501 16.5489 13.4926 23.7762 44.6593 34.2685 36.9457 1.9180 33.5404 43.7531 44.5622 53.1868 16.7492 53.5949 23.2862 50.2669 86.9289 20.0677 30.4131 7.1080 5.3199 18.5171 0.1004 34.0868 5.0610 1.0845 79.7747 19.6735 131.5505 55.3782 391.6202 168.9504 11.8573 103.1995 60.9355 21.6269 0.9926 14.5476 90.5557 35.6150 151.1041 57.4036 14.6881 39.5152 39.1245 25.6687 113.3532 39.1274 68.9156 115.8184 48.4557 72.1974 162.1946 348.6451 163.1205 304.7996 75.4492 88.8074 292.6201 2.7739 6.8511 8.5334 9.1741 110.8716 74.7410 45.7360 40.6575 568.7079 35.2057 177.9432 60.3823 493.6495 24.4090 180.1541 5.7418 649.4404 506.3436 1107.0886 34.1666 105.7999 10.9060 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