Gaussian 16 GINC-IRENE4291 PENASFRA cyclo_biphenylene_prot AS64L-G16RevC.02 16-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 253.02099999999996 1 1 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;s17;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2832,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2576,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.338,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;.3179,-1.7219,.5347;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8047,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8912;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_biphenylene_prot.log nprocshared=128 mem=30GB chk=cyclo_biphenylene_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cyclo_biphenylene_prot 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 28 21 22 23 25 26 27 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.4088 1.4876 1.3727 1.5196 1.3703 1.4199 1.3638 1.3542 1.4248 1.0831 1.4166 1.469 1.379 1.0838 1.0844 1.0834 1.415 1.0856 1.3928 1.4227 1.0856 1.6303 1.4879 1.4891 1.0569 1.0894 1.0888 1.0871 1.0893 1.089 1.0881 1.631 1.6492 1.0993 1.5382 1.1011 1.1021 1.5338 1.103 1.0991 1.0979 1.5309 1.0978 1.098 1.5308 1.0996 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 17 17 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 90.4499 127.9271 141.6216 89.9579 120.6901 149.3496 88.7425 149.8554 121.3981 90.8406 147.0677 122.0697 116.247 123.4737 120.2786 117.9217 119.1216 122.9384 122.6214 118.8307 118.5463 119.723 120.7778 119.4988 124.3592 114.333 121.3074 118.3984 123.0897 118.5115 123.645 117.5416 118.8132 110.2884 119.212 130.4236 113.2371 112.1521 105.6157 112.1128 108.3788 104.6835 109.1902 108.4539 108.4126 110.2555 110.5645 109.9113 108.4497 109.3565 108.1483 110.4383 110.0016 110.389 116.0861 108.5325 109.8469 111.7994 113.2444 109.0328 109.3004 105.5168 107.5717 112.3696 111.3266 110.3368 108.4497 106.2541 107.8759 109.156 111.3831 111.583 106.3556 108.644 109.5456 110.0485 111.0522 112.3668 105.9096 107.8584 109.3532 112.2503 108.8466 110.0029 109.1172 109.9205 106.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 17 17 17 32 32 32 17 17 17 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 29 1 29 30 32 30 32 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 37 43 31 37 43 33 34 44 33 34 44 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 0.7022 -178.8908 -178.9577 1.4493 -0.7516 177.2632 178.8163 -3.1689 -1.965 175.1884 178.5828 -4.2638 -0.7358 -179.8591 178.5776 -0.5457 179.845 0.0626 0.6435 -179.139 0.697 -178.0296 -179.8189 1.4546 178.6477 -1.0539 -0.3254 179.973 -179.2021 -0.7095 -1.5447 176.9478 -0.6204 179.8567 179.0914 -0.4315 0.5883 -179.6229 -177.8425 1.9462 118.6503 -113.244 0.2067 -62.9369 65.1688 178.6196 0.5026 -179.2889 -179.9732 0.2354 179.4914 -0.732 -0.2984 179.4782 0.0727 179.9202 179.849 -0.3035 1.1779 -175.558 -178.6678 4.5963 165.0225 -70.7269 -18.4855 105.7651 67.7572 -172.0712 -52.7643 -60.369 59.8027 179.1096 -175.4126 -55.241 64.0659 174.1509 -65.3599 54.8884 -57.1508 63.3384 -176.4133 60.1262 -179.3846 -59.1363 -47.0539 76.9475 -163.334 -170.6241 -46.6227 73.0959 42.9657 -78.9087 161.3468 170.849 48.9746 -70.7698 -68.9172 174.1377 51.2929 56.4384 -60.5067 176.6484 170.5317 53.5866 -69.2582 63.6937 -179.1669 -56.3965 -60.4275 56.712 179.4823 -175.1127 -57.9732 64.7971 60.7544 -60.1456 -176.515 -59.6365 179.4635 63.0942 -175.431 63.669 -52.7004 -57.6197 63.1243 179.6031 63.8501 -175.4059 -58.9271 178.5843 -60.6717 55.8072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 143 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00224 0.00271 0.00318 0.00474 0.00506 0.00537 0.00927 0.00994 0.01099 0.01158 0.01325 0.01695 0.01708 0.01735 0.01882 0.01985 0.02019 0.02058 0.02082 0.02144 0.02199 0.02249 0.02525 0.02596 0.02792 0.03020 0.03200 0.04040 0.04139 0.04542 0.04667 0.04747 0.04857 0.05035 0.05158 0.05320 0.05553 0.05722 0.05813 0.06056 0.06545 0.06860 0.06995 0.07592 0.07769 0.07909 0.08126 0.08482 0.08639 0.11233 0.11622 0.13167 0.14056 0.14584 0.15065 0.15164 0.15421 0.15779 0.15942 0.15972 0.16022 0.16371 0.16796 0.17403 0.17569 0.18030 0.18066 0.18505 0.19843 0.20530 0.21673 0.22175 0.22415 0.22531 0.23090 0.23279 0.23922 0.25131 0.25925 0.26093 0.26370 0.27699 0.28161 0.28415 0.29329 0.29926 0.30905 0.31550 0.31708 0.32235 0.33355 0.33532 0.33640 0.33729 0.33916 0.33964 0.34131 0.34248 0.34284 0.34684 0.34836 0.35078 0.35330 0.35388 0.35515 0.35587 0.35600 0.35631 0.35775 0.36181 0.36830 0.37809 0.38349 0.39277 0.40294 0.41463 0.41696 0.42782 0.45670 0.46541 0.48073 0.49110 0.50640 0.52855 0.76363 -4.48521698e-07 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 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 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 2.66838 2.87702 2.61311 2.83324 2.58332 2.68147 2.57597 2.57555 2.67533 2.04543 2.66987 2.78021 2.60395 2.04686 2.04814 2.04633 2.66425 2.04802 2.61499 2.69533 2.04859 2.96034 2.82744 2.82716 1.93487 2.05530 2.05796 2.05625 2.05876 2.05538 2.05566 2.96462 2.99392 2.06530 2.91238 2.08820 2.07471 2.91649 2.09129 2.07130 2.06714 2.88834 2.07242 2.06629 2.88845 2.07507 2.06670 1.55763 2.15640 2.56856 1.58861 2.14379 2.55078 1.56934 2.56102 2.15267 1.56751 2.62977 2.08545 2.02643 2.14752 2.10921 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2.05873 2.05538 2.05568 2.96463 2.99389 2.06532 2.91232 2.08820 2.07469 2.91646 2.09130 2.07131 2.06712 2.88835 2.07243 2.06630 2.88849 2.07507 2.06669 1.55764 2.15636 2.56859 1.58860 2.14377 2.55081 1.56934 2.56100 2.15268 1.56751 2.62979 2.08543 2.02643 2.14751 2.10922 2.07407 2.11906 2.08997 2.12637 2.08280 2.07400 2.10125 2.10065 2.08128 2.15281 2.01189 2.11849 2.08077 2.12381 2.07859 2.16032 2.05675 2.06594 1.96994 2.21522 2.09692 1.97463 1.96544 1.84637 1.95896 1.84132 1.86524 1.90465 1.88771 1.89241 1.92448 1.92457 1.92919 1.89292 1.89906 1.89189 1.92567 1.93207 1.92138 2.13978 2.12369 2.01970 1.99518 1.98701 1.81097 1.93532 1.83235 1.88857 1.96961 1.95917 1.85691 1.91044 1.90918 1.85370 1.90110 1.92287 1.94943 1.85725 1.90534 1.92532 1.90369 1.92173 1.96247 1.85501 1.89873 1.91887 1.95687 1.90838 1.91038 1.91093 1.91519 1.85953 0.00949 -3.12937 3.12337 -0.01549 -0.01003 3.09118 -3.10901 -0.00781 -0.00028 3.09042 3.09018 -0.10230 -0.01018 -3.12945 3.12730 0.00803 -3.13168 0.01189 0.01481 -3.12480 0.00944 -3.10943 3.13638 0.01750 3.10922 -0.02569 -0.00564 -3.14056 -3.11246 0.01545 -0.01727 3.11064 -0.00570 -3.14068 3.12937 -0.00561 0.00650 -3.13601 -3.12165 0.01903 2.09916 -1.93957 0.09180 -1.05623 1.18822 -3.06359 0.00539 -3.13530 3.14040 -0.00028 -3.14153 0.00652 0.00200 -3.13313 -0.02317 3.13845 3.12488 0.00331 0.01902 -3.07553 3.14049 0.04594 2.67170 -0.46235 -0.52412 2.62502 1.23395 -2.95534 -0.86282 -1.01383 1.08006 -3.11060 -3.03885 -0.94496 1.14756 3.05462 -1.13343 0.95594 -0.97598 1.11916 -3.07466 1.03455 3.12969 -1.06413 0.22043 2.46951 -1.76493 -2.92829 -0.67921 1.36954 -0.26417 -2.43301 1.82962 2.88448 0.71564 -1.30492 -1.29967 2.95431 0.80809 0.97941 -1.04980 3.08717 2.98019 0.95097 -1.19524 1.22057 -3.03156 -0.88537 -0.98074 1.05031 -3.08668 -3.04011 -1.00906 1.13714 1.04738 -1.07537 -3.10628 -1.05608 3.10436 1.07345 -3.09101 1.06943 -0.96148 -1.00220 1.11908 -3.12898 1.10841 -3.05350 -1.01838 3.13317 -1.02874 1.00639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.000922 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.743647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 28 21 22 23 25 26 27 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.412 1.5225 1.3828 1.4993 1.367 1.419 1.3631 1.3629 1.4157 1.0824 1.4128 1.4712 1.378 1.0832 1.0838 1.0829 1.4099 1.0838 1.3838 1.4263 1.0841 1.5665 1.4962 1.4961 1.0239 1.0876 1.089 1.0881 1.0895 1.0877 1.0878 1.5688 1.5843 1.0929 1.5412 1.105 1.0979 1.5433 1.1067 1.0961 1.0939 1.5284 1.0967 1.0934 1.5285 1.0981 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 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 17 17 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 89.2457 123.5526 147.1674 91.0207 122.8299 146.1491 89.9163 146.7354 123.3389 89.8118 150.6748 119.4872 116.1059 123.044 120.849 118.8351 121.4136 119.7466 121.8325 119.3371 118.8293 120.3922 120.3611 119.2467 123.3459 115.2714 121.3826 119.2197 121.6856 119.0937 123.779 117.8396 118.3717 112.8662 126.9255 120.1449 113.1342 112.6122 105.7917 112.2429 105.5028 106.8644 109.1334 108.1596 108.4213 110.2583 110.2732 110.5362 108.4557 108.812 108.3969 110.3256 110.7016 110.0888 122.5977 121.6807 115.7203 114.3173 113.841 103.7659 110.8832 104.9867 108.209 112.8489 112.2486 106.3981 109.4548 109.3857 106.2179 108.918 110.1789 111.6975 106.4132 109.1617 110.3146 109.0705 110.1053 112.4416 106.2879 108.7897 109.9439 112.1177 109.3432 109.4559 109.4867 109.7356 106.5438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 17 17 17 32 32 32 17 17 17 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 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12.6191 141.4741 -101.1386 -167.7858 -38.9309 78.4564 -15.1359 -139.3903 104.8285 165.265 41.0106 -74.7706 -74.4499 169.2832 46.3143 56.1262 -60.1406 176.8905 170.7636 54.4968 -68.4721 69.9239 -173.7048 -50.727 -56.1934 60.1778 -176.8444 -174.1859 -57.8147 65.1631 60.0081 -61.613 -177.9767 -60.5005 177.8784 61.5147 -177.0914 61.2875 -55.0761 -57.4268 64.112 -179.2824 63.4987 -174.9626 -58.3569 179.5138 -58.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 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 0 253.02099999999996 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;s17;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2831,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2577,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.3379,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;.3179,-1.7219,.5347;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8046,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8913;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; 0.000000 1.408806 0.000000 2.071423 1.519608 0.000000 1.487563 2.056816 1.419853 0.000000 3.415027 2.784518 1.363809 2.427679 0.000000 2.725496 3.397511 2.427285 1.354221 2.849595 0.000000 4.097940 3.886917 2.368268 2.734433 1.424794 2.417703 0.000000 4.207472 3.278358 2.159322 3.430757 1.083138 3.932336 2.181618 0.000000 3.861626 4.136494 2.772038 2.374263 2.459679 1.416557 1.378991 3.429860 0.000000 5.171236 4.862694 3.350533 3.818100 2.166590 3.393889 1.083846 2.493624 2.122450 0.000000 4.835829 5.209061 3.855995 3.364271 3.432751 2.180496 2.133100 4.309237 1.084376 2.430896 0.000000 2.415198 1.370325 2.787450 3.405935 3.877888 4.755740 5.127471 4.082926 5.491968 6.032709 6.569280 0.000000 3.424787 2.174255 3.291283 4.210431 4.096967 5.523607 5.468916 4.011037 6.062711 6.249970 7.146293 1.083419 0.000000 2.673558 2.340528 3.859025 4.042880 5.099589 5.364149 6.223148 5.435093 6.348506 7.202188 7.387092 1.415040 2.183897 0.000000 3.758436 3.329460 4.842468 5.120568 6.015601 6.447140 7.209555 6.228495 7.405732 8.154747 8.453232 2.154524 2.494492 1.085574 0.000000 2.294051 2.741343 4.097186 3.780431 5.449511 4.954475 6.333557 6.019581 6.152733 7.386751 7.106693 2.468670 3.446429 1.392825 2.135863 0.000000 1.372664 2.499244 3.441010 2.701572 4.787594 3.702325 5.411891 5.560881 5.002909 6.493329 5.881885 2.953620 4.036626 2.481912 3.443599 1.422720 0.000000 3.297979 3.825169 5.174565 4.765012 6.530472 5.856853 7.379945 7.103489 7.119498 8.441892 8.032069 3.424776 4.305224 2.125275 2.413000 1.085595 2.165965 0.000000 3.351445 4.412189 3.761305 2.434761 4.316948 1.468975 3.782726 5.399789 2.535238 4.653864 2.786743 5.685607 6.585274 5.987796 7.060578 5.250478 3.848153 5.962661 0.000000 4.393326 5.432969 4.724857 3.491609 5.130837 2.469086 4.415185 6.185169 3.129091 5.134549 3.046348 6.695493 7.581652 6.976167 8.036143 6.191537 4.793616 6.838087 1.487897 0.000000 5.134972 6.016226 5.071442 4.005840 5.194510 2.777123 4.219659 6.203100 2.921488 4.739245 2.481276 7.338910 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AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;s17;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3779,1.2658,.2096;1.2653,2.3638,.2419;2.438,1.457,.0173;1.5658,.3379,-.0044;3.7899,1.356,-.1253;2.084,-.9137,-.1546;4.3025,.0472,-.2942;4.4509,2.213,-.1071;3.4811,-1.0591,-.3062;5.37,-.0935,-.4115;3.9191,-2.0424,-.4325;.8456,3.6504,.4346;1.5176,4.4994,.452;-.5435,3.8097,.6156;-.9459,4.8036,.7735;-1.4067,2.7282,.6044;-.9886,1.3822,.3862;-2.4629,2.922,.7526;1.2228,-2.1065,-.1444;1.3022,-2.8997,-1.4106;2.2726,-3.3879,-1.4652;.5064,-3.643,-1.3959;1.1743,-2.2201,-2.2507;1.4305,-2.9556,1.0697;.7025,-3.7659,1.0526;2.4417,-3.3557,1.0491;1.2928,-2.3335,1.9514;.2618,-1.756,-.1009;-2.0495,.2325,.3031;-3.4121,.2822,1.0791;-3.6548,1.2611,1.5001;-1.8027,-1.066,-.5704;-.9772,-.9487,-1.2846;-3.0734,-1.5146,-1.3225;-3.2942,-.7875,-2.1124;-2.8977,-2.4711,-1.8232;-4.6037,-.2839,.2823;-4.8923,.4374,-.4917;-5.4731,-.3968,.9358;-4.277,-1.6191,-.3862;-4.0739,-2.3745,.3844;-5.1459,-1.9731,-.948;-3.2404,-.3705,1.954;-1.5608,-1.8792,.1402; Gaussian 16 GINC-IRENE4291 PENASFRA cyclo_biphenylene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 253.02099999999996 AuxInfo=1/0/N:20,24,40,34,37,14,7,12,5,16,9,32,30,2,3,17,6,1,4,29,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:44nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;s17;s29;s30;s29;s32;s32;s34;s34;s30;s37;s37;s34s37;s40;s40;s30;s32;/rC:.3779,1.2658,.2096;1.2653,2.3638,.2419;2.438,1.457,.0173;1.5658,.3379,-.0044;3.7899,1.356,-.1253;2.084,-.9137,-.1546;4.3025,.0472,-.2942;4.4509,2.213,-.1071;3.4811,-1.0591,-.3062;5.37,-.0935,-.4115;3.9191,-2.0424,-.4325;.8456,3.6504,.4346;1.5176,4.4994,.452;-.5435,3.8097,.6156;-.9459,4.8036,.7735;-1.4067,2.7282,.6044;-.9886,1.3822,.3862;-2.4629,2.922,.7526;1.2228,-2.1065,-.1444;1.3022,-2.8997,-1.4106;2.2726,-3.3879,-1.4652;.5064,-3.643,-1.3959;1.1743,-2.2201,-2.2507;1.4305,-2.9556,1.0697;.7025,-3.7659,1.0526;2.4417,-3.3557,1.0491;1.2928,-2.3335,1.9514;.2618,-1.756,-.1009;-2.0495,.2325,.3031;-3.4121,.2822,1.0791;-3.6548,1.2611,1.5001;-1.8027,-1.066,-.5704;-.9772,-.9487,-1.2846;-3.0734,-1.5146,-1.3225;-3.2942,-.7875,-2.1124;-2.8977,-2.4711,-1.8232;-4.6037,-.2839,.2823;-4.8923,.4374,-.4917;-5.4731,-.3968,.9358;-4.277,-1.6191,-.3862;-4.0739,-2.3746,.3844;-5.1459,-1.9731,-.948;-3.2404,-.3705,1.954;-1.5608,-1.8792,.1402; cyclo_biphenylene_prot 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 29 29 30 30 30 32 32 32 34 34 34 37 37 37 40 40 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 29 20 24 28 21 22 23 25 26 27 30 32 31 37 43 33 34 44 35 36 40 38 39 40 41 42 1.412 1.5225 1.3828 1.4993 1.367 1.419 1.3631 1.3629 1.4157 1.0824 1.4128 1.4712 1.378 1.0832 1.0838 1.0829 1.4099 1.0838 1.3838 1.4263 1.0841 1.5665 1.4962 1.4961 1.0239 1.0876 1.089 1.0881 1.0895 1.0877 1.0878 1.5688 1.5843 1.0929 1.5412 1.105 1.0979 1.5433 1.1067 1.0961 1.0939 1.5284 1.0967 1.0934 1.5285 1.0981 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 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 17 17 30 29 29 29 31 31 37 29 29 29 33 33 34 32 32 32 35 35 36 30 30 30 38 38 39 34 34 34 37 37 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 29 29 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 32 32 31 37 43 37 43 43 33 34 44 34 44 44 35 36 40 36 40 40 38 39 40 39 40 40 37 41 42 41 42 42 89.2457 123.5526 147.1674 91.0207 122.8299 146.1491 89.9163 146.7354 123.3389 89.8118 150.6748 119.4872 116.1059 123.044 120.849 118.8351 121.4136 119.7466 121.8325 119.3371 118.8293 120.3922 120.3611 119.2467 123.3459 115.2714 121.3826 119.2197 121.6856 119.0937 123.779 117.8396 118.3717 112.8662 126.9255 120.1449 113.1342 112.6122 105.7917 112.2429 105.5028 106.8644 109.1334 108.1596 108.4213 110.2583 110.2732 110.5362 108.4557 108.812 108.3969 110.3256 110.7016 110.0888 122.5977 121.6807 115.7203 114.3173 113.841 103.7659 110.8832 104.9867 108.209 112.8489 112.2486 106.3981 109.4548 109.3857 106.2179 108.918 110.1789 111.6975 106.4132 109.1617 110.3146 109.0705 110.1053 112.4416 106.2879 108.7897 109.9439 112.1177 109.3432 109.4559 109.4867 109.7356 106.5438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 17 17 17 32 32 32 17 17 17 30 30 30 29 29 29 31 31 31 43 43 43 29 29 29 33 33 33 44 44 44 32 32 32 35 35 35 36 36 36 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 29 29 29 29 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 34 34 34 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 3 12 3 12 3 6 3 6 16 29 16 29 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 29 1 29 30 32 30 32 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 37 43 31 37 43 33 34 44 33 34 44 38 39 40 38 39 40 38 39 40 35 36 40 35 36 40 35 36 40 37 41 42 37 41 42 37 41 42 34 41 42 34 41 42 34 41 42 0.5436 -179.3006 178.9447 -0.8994 -0.5742 177.1144 -178.1163 -0.4277 -0.003 177.0761 177.0475 -5.8734 -0.5832 -179.3029 179.1817 0.462 -179.431 0.6867 0.8487 -179.0336 0.5408 -178.159 179.7003 1.0005 178.1458 -1.4753 -0.3217 -179.9428 -178.3286 0.8837 -0.9842 178.2281 -0.3308 -179.9497 179.2992 -0.3197 0.3644 -179.6866 -178.8613 1.0876 120.263 -111.1382 5.246 -60.5317 68.0671 -175.5488 0.3161 -179.6334 179.9369 -0.0126 -179.9946 0.3713 0.1206 -179.5136 -1.322 179.828 179.0434 0.1934 1.0796 -176.2204 179.9238 2.6238 153.0757 -26.4956 -30.0368 150.3919 70.6783 -169.3544 -49.4619 -58.1108 61.8565 -178.251 -174.1319 -54.1647 65.7279 175.0203 -64.9436 54.7726 -55.9179 64.1181 -176.1656 59.2787 179.3148 -60.969 12.6191 141.4741 -101.1386 -167.7858 -38.9309 78.4564 -15.1359 -139.3903 104.8285 165.265 41.0106 -74.7706 -74.4499 169.2832 46.3143 56.1262 -60.1406 176.8905 170.7636 54.4968 -68.4721 69.9239 -173.7048 -50.727 -56.1934 60.1778 -176.8444 -174.1859 -57.8147 65.1631 60.0081 -61.613 -177.9767 -60.5005 177.8784 61.5147 -177.0914 61.2875 -55.0761 -57.4268 64.112 -179.2824 63.4987 -174.9626 -58.3569 179.5138 -58.9475 57.6582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00284 0.00311 0.00343 0.00416 0.00481 0.00485 0.00836 0.01009 0.01052 0.01146 0.01380 0.01505 0.01611 0.01792 0.01891 0.01987 0.02064 0.02312 0.02445 0.02526 0.02537 0.02723 0.02868 0.02966 0.03080 0.03129 0.03217 0.03880 0.03918 0.03947 0.04227 0.04373 0.04397 0.04733 0.04812 0.04868 0.04929 0.05138 0.05377 0.05455 0.05880 0.06212 0.06643 0.07049 0.07157 0.07584 0.07710 0.08024 0.09835 0.10496 0.10687 0.10708 0.11070 0.12024 0.12116 0.12366 0.12526 0.13211 0.13363 0.13938 0.14544 0.15679 0.16235 0.16325 0.16723 0.17285 0.17697 0.17907 0.18149 0.18546 0.19047 0.19169 0.19304 0.20312 0.20464 0.20792 0.21204 0.22065 0.22813 0.24558 0.25022 0.26049 0.26688 0.27479 0.27836 0.28068 0.28807 0.30274 0.31259 0.31394 0.31743 0.32113 0.32494 0.32720 0.32816 0.32831 0.33065 0.33692 0.33733 0.33805 0.34120 0.34249 0.35385 0.35466 0.35601 0.35631 0.35814 0.35975 0.36106 0.36345 0.36385 0.36552 0.36565 0.36646 0.37419 0.39605 0.41484 0.42050 0.45599 0.47403 0.48431 0.51260 0.51495 0.52961 0.78687 Angle between quadratic step and forces= 65.75 degrees. 1 2 3 0.00162890 0.00000179 0.00000000 0.00000112 0.00000002 0.00000002 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 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 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 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2.502909 1.083764 0.000000 2.340787 2.720949 4.091682 3.862622 5.423944 5.101407 6.370990 5.923036 6.250058 7.410659 7.224782 2.439694 3.422221 1.383794 2.132572 0.000000 1.382801 2.462598 3.447160 2.787097 4.805821 3.873510 5.499128 5.524613 5.139770 6.576167 6.040108 2.917512 4.000341 2.478704 3.443526 1.426308 0.000000 3.332904 3.804213 5.167746 4.845741 6.505399 6.017469 7.425009 7.003024 7.231982 8.473703 8.171873 3.402691 4.292224 2.119247 2.417051 1.084069 2.163111 0.000000 3.494541 4.487132 3.768435 2.472308 4.310389 1.471226 3.761059 5.392561 2.494647 4.617675 2.712374 5.798270 6.639346 6.220869 7.300317 5.554231 4.164432 6.298811 0.000000 4.564100 5.516909 4.723295 3.539625 5.094301 2.476463 4.351164 6.144325 3.058630 5.041831 2.922264 6.820376 7.633003 7.247663 8.316513 6.562915 5.177871 7.262769 1.496217 0.000000 5.296378 6.083607 5.069299 4.063849 5.157751 2.806194 4.158357 6.161091 2.868296 4.642985 2.363832 7.428546 8.152006 8.004093 9.081291 7.431476 6.067609 8.195004 2.118571 1.087620 0.000000 5.166340 6.272148 5.633643 4.348133 6.114416 3.388017 5.407581 7.177209 4.088146 6.101030 3.890533 7.527306 8.410506 7.790515 8.840829 6.946517 5.537439 7.518821 2.107204 1.089026 1.785813 0.000000 4.340366 5.218534 4.501284 3.426726 4.913997 2.632059 4.330641 5.914657 3.232710 5.050670 3.297159 6.463879 7.250805 6.893846 7.935516 6.268864 4.960549 6.977823 2.109884 1.088119 1.785231 1.789237 0.000000 4.434880 5.385907 4.646837 3.466835 5.058144 2.468867 4.373276 6.100940 3.113675 5.089719 3.046894 6.662217 7.481067 7.062031 8.120289 6.369601 5.013508 7.057285 1.496068 2.484257 2.705851 2.721369 3.410529 0.000000 5.112175 6.208591 5.600165 4.324749 6.095370 3.391281 5.414221 7.151364 4.110223 6.116836 3.939832 7.443422 8.327103 7.689830 8.731002 6.842740 5.459511 7.405247 2.111179 2.679007 2.991158 2.459391 3.677439 1.089450 0.000000 5.130533 5.894704 4.922011 3.939480 5.039566 2.745939 4.104504 6.031876 2.862122 4.620627 2.470335 7.211862 7.931790 7.774463 8.838818 7.212604 5.886721 7.971978 2.114395 2.748905 2.520165 3.131445 3.712758 1.087662 1.786927 0.000000 4.101918 4.998695 4.406751 3.321997 4.915357 2.660260 4.446229 5.906030 3.392611 5.217739 3.558825 6.189335 6.999085 6.549412 7.572039 5.892531 4.632520 6.569774 2.109210 3.409331 3.707378 3.679344 4.205260 1.087806 1.791117 1.783005 0.000000 3.039941 4.254031 3.882363 2.468610 4.704540 2.008169 4.429037 5.770711 3.300301 5.380939 3.683456 5.464149 6.404119 5.669115 6.726837 4.836237 3.412979 5.480490 1.023888 2.026315 2.927070 2.301720 2.381111 2.043365 2.358917 2.938307 2.368163 0.000000 2.639890 3.941297 4.660291 3.629889 5.961888 4.313829 6.382713 6.807744 5.712035 7.461004 6.429653 4.481207 5.563521 3.893871 4.725833 2.594718 1.566543 2.757925 4.047151 4.897108 5.908862 4.943627 4.788522 4.781463 4.911490 5.796797 4.524590 3.075615 0.000000 4.010957 5.187624 6.060550 5.094719 7.380485 5.758371 7.839363 8.182955 7.157806 8.915627 7.838014 5.467026 6.517647 4.570243 5.159257 3.198434 2.750131 2.824153 5.355841 6.208657 7.228971 6.073526 6.195424 5.825305 5.772151 6.892171 5.453276 4.363906 1.568808 0.000000 4.234190 5.196729 6.273639 5.510927 7.620614 6.356215 8.246897 8.318100 7.717985 9.323986 8.485971 5.205562 6.191815 4.118007 4.518270 2.829960 2.892067 2.176612 6.151125 7.096224 8.095664 7.053604 7.036116 6.620148 6.667639 7.660663 6.132141 5.196684 2.251152 1.092909 0.000000 3.286450 4.672827 4.969253 3.692917 6.110691 3.911766 6.211948 7.076210 5.290364 7.240044 5.806069 5.501637 6.560722 5.173475 6.082075 3.991622 2.751546 4.253264 3.227606 3.702512 4.774862 3.557313 3.607974 4.088244 4.024814 5.087224 4.188929 2.226727 1.584312 2.669923 3.623898 0.000000 2.995567 4.281556 4.375579 3.124290 5.420402 3.263260 5.463318 6.391143 4.565722 6.463804 5.088758 5.237435 6.238765 5.142195 6.109487 4.156089 2.867879 4.619569 2.735042 3.002952 4.067299 3.077769 2.679234 3.920134 4.027441 4.788374 4.188304 1.894179 2.250829 3.609855 4.450593 1.097890 0.000000 4.689374 6.026090 6.403194 5.166400 7.535173 5.322033 7.609279 8.484531 6.648496 8.610548 7.068654 6.717444 7.771414 6.205298 6.988485 4.949022 3.956928 4.935813 4.493991 4.590481 5.666514 4.165460 4.404796 5.299511 4.996707 6.279408 5.518381 3.560096 2.596829 3.018401 4.001204 1.543339 2.171625 0.000000 4.805440 6.021790 6.513884 5.415680 7.663346 5.724814 7.855699 8.544570 7.017167 8.856810 7.511848 6.581802 7.594766 6.011901 6.715853 4.827427 4.033093 4.760203 5.100588 5.106937 6.178171 4.807516 4.694519 6.095036 5.904375 7.035005 6.320165 4.198697 2.902470 3.368030 4.168556 2.163377 2.465706 1.096085 0.000000 5.369074 6.706066 6.876519 5.578649 7.890075 5.479660 7.779615 8.881831 6.707014 8.717840 6.970353 7.522204 8.559191 7.137200 7.967036 5.928742 4.834641 5.992482 4.464264 4.241795 5.263077 3.625441 4.101992 5.228488 4.786223 6.127126 5.641481 3.668790 3.542669 4.033470 5.054450 2.177888 2.509192 1.093883 1.753728 0.000000 5.217621 6.438682 7.258478 6.207350 8.561956 6.731439 8.930946 9.400578 8.143160 9.999621 8.731578 6.722888 7.770394 5.775328 6.285146 4.404281 3.981877 3.883532 6.119787 6.677401 7.744103 6.341394 6.599204 6.645997 6.393200 7.724059 6.461756 5.097685 2.605935 1.541165 2.184139 3.030585 4.006100 2.536077 2.775450 3.482497 0.000000 5.380841 6.493447 7.418297 6.477209 8.738298 7.113891 9.205171 9.518147 8.508097 10.276355 9.153852 6.641173 7.647028 5.613471 6.019811 4.312648 4.111202 3.690973 6.632229 7.095945 8.180207 6.827426 6.852697 7.343588 7.166187 8.399350 7.204243 5.614982 2.958894 2.163875 2.485359 3.436902 4.228270 2.794426 2.584770 3.769770 1.096680 0.000000 6.125864 7.314908 8.177073 7.139280 9.486853 7.652783 9.862636 10.314226 9.064133 10.930688 9.632881 7.520480 8.548497 6.488360 6.896799 5.139218 4.855653 4.484321 6.994604 7.594343 8.643254 7.192281 7.593735 7.363735 7.035758 8.450518 7.110439 5.984173 3.537954 2.174701 2.524566 4.023452 5.044588 3.479576 3.767177 4.306688 1.093434 1.752409 0.000000 5.508746 6.853805 7.397001 6.173638 8.601963 6.404161 8.740297 9.536157 7.778712 9.766942 8.207128 7.394787 8.468530 6.664463 7.327455 5.302768 4.518579 5.020873 5.526653 5.815226 6.869477 5.291226 5.792564 6.040010 5.610201 7.086390 6.082502 4.549795 2.977472 2.551477 3.498692 2.542092 3.485023 1.528442 2.153445 2.166477 1.528503 2.149156 2.161502 0.000000 5.753395 7.139921 7.564325 6.270097 8.718671 6.351654 8.745783 9.693188 7.699672 9.747998 8.041423 7.778461 8.861178 7.124791 7.839702 5.762015 4.861240 5.548345 5.329732 5.692063 6.687653 5.075174 5.874527 5.577221 5.019554 6.622462 5.590860 4.406334 3.301740 2.824714 3.826057 2.789655 3.795778 2.157255 3.059517 2.503249 2.159146 3.056873 2.484599 1.098082 0.000000 6.507265 7.831270 8.379332 7.160923 9.571262 7.350083 9.684130 10.503791 8.699054 10.696097 9.079925 8.332784 9.394519 7.554448 8.156472 6.204464 5.506511 5.835518 6.420631 6.530773 7.569889 5.910871 6.457777 6.948836 6.435890 7.966954 7.070590 5.477977 4.002285 3.493148 4.321733 3.484707 4.305964 2.155403 2.488103 2.463476 2.159019 2.466457 2.478008 1.093653 1.756640 0.000000 4.337379 5.541527 6.271669 5.237966 7.531846 5.752388 7.881854 8.371245 7.124678 8.933718 7.729695 5.930619 6.972135 5.151614 5.781803 3.845279 3.255834 3.590037 5.228468 6.192911 7.154557 5.997470 6.370969 5.411249 5.280847 6.481970 4.939872 4.290338 2.123034 1.105029 1.743602 2.987149 3.993138 3.474518 4.088090 4.335613 2.158847 3.059905 2.454065 2.847820 2.678547 3.823801 0.000000 3.695228 5.098993 5.209137 3.835613 6.258343 3.782002 6.186928 7.276478 5.127655 7.178402 5.512144 6.037738 7.089451 5.798683 6.740776 4.633299 3.320265 4.923420 2.807344 3.412236 4.421347 3.121598 3.648748 3.312184 3.084573 4.361899 3.410186 1.842583 2.173637 2.996704 4.011924 1.106664 1.799068 2.135564 3.044816 2.448036 3.438623 4.106670 4.258641 2.778945 2.573016 3.747854 2.895977 0.000000 0.4145089 0.2551027 0.1687810 1 -817.182562720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.00D-14 1.00D-09 XBig12= 1.54D+02 4.53D+00. AX will form 65 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.00D-14 1.00D-09 XBig12= 1.27D+01 4.21D-01. 132 vectors produced by pass 2 Test12= 4.00D-14 1.00D-09 XBig12= 3.34D-01 9.51D-02. 132 vectors produced by pass 3 Test12= 4.00D-14 1.00D-09 XBig12= 3.30D-03 6.39D-03. 132 vectors produced by pass 4 Test12= 4.00D-14 1.00D-09 XBig12= 2.97D-05 5.24D-04. 132 vectors produced by pass 5 Test12= 4.00D-14 1.00D-09 XBig12= 2.10D-07 3.27D-05. 130 vectors produced by pass 6 Test12= 4.00D-14 1.00D-09 XBig12= 1.44D-09 2.39D-06. 43 vectors produced by pass 7 Test12= 4.00D-14 1.00D-09 XBig12= 8.83D-12 1.71D-07. 3 vectors produced by pass 8 Test12= 4.00D-14 1.00D-09 XBig12= 5.81D-14 1.35D-08. 1 vectors produced by pass 9 Test12= 4.00D-14 1.00D-09 XBig12= 3.93D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.49D-15 Solved reduced A of dimension 969 with 135 vectors. Isotropic polarizability for W= 0.000000 274.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 70 71 72 73 74 75 76 77 78 79 O O O O O V V V V V -0.422371 -0.416501 -0.408265 -0.384602 -0.338239 -0.061234 -0.048940 -0.008314 -0.001740 0.009878 1.157433 1.421876 1.301511 1.175433 1.250953 1.186580 1.223042 0.458937 0.838732 0.265084 8.134742793601D+02 PT106811.500S 2024-02-16T20:15:49.000 -10.37028 -10.36961 -10.36658 -10.36034 -10.35730 -10.35593 -10.34821 -10.34243 -10.34049 -10.33462 -10.32495 -10.32201 -10.31295 -10.31231 -10.29676 -6.89518 -1.20485 -1.07777 -1.01481 -0.96614 -0.95618 -0.93904 -0.92516 -0.90646 -0.88488 -0.88077 -0.85730 -0.83412 -0.80882 -0.79461 -0.75607 -0.74748 -0.72653 -0.70711 -0.70169 -0.68762 -0.66629 -0.65423 -0.63743 -0.62293 -0.61572 -0.60597 -0.59880 -0.59134 -0.58305 -0.57298 -0.56924 -0.56828 -0.56502 -0.56360 -0.55962 -0.54849 -0.53436 -0.52320 -0.50815 -0.50663 -0.50207 -0.49233 -0.48784 -0.47570 -0.46532 -0.46102 -0.44384 -0.43473 -0.42237 -0.41650 -0.40827 -0.38460 -0.33824 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-0.06203 0.01445 0.00370 0.01851 0.00568 0.01255 0.27051 0.46417 0.00097 0.00657 0.01207 0.00643 0.00345 0.26990 0.46746 -0.00878 -0.01228 0.00948 0.00896 0.00327 0.26932 0.46879 -0.02836 0.00604 0.00483 0.00731 0.00964 1.10440 0.88479 0.23435 0.21271 0.18873 0.74243 0.55088 0.51015 0.46592 0.53333 0.34678 0.27453 0.19743 0.03451 0.03858 0.00678 -0.05368 0.01379 0.00390 0.01850 0.00682 0.01196 0.26975 0.46990 0.00020 -0.00736 0.00853 0.00991 0.00340 0.27042 0.46333 -0.00644 -0.01091 0.01280 0.00567 0.00345 0.26940 0.47033 -0.02123 -0.00017 0.00484 0.00659 0.01038 0.26268 0.38048 -0.00624 0.17559 0.02625 0.00904 0.00745 1.13280 0.85370 0.18741 0.17156 0.09840 0.66263 0.38728 0.35643 0.22322 0.30508 0.02260 0.01766 0.03138 0.08769 0.14938 0.00962 0.07217 0.01461 0.02020 0.02087 0.02862 0.02962 1.10425 0.88495 0.22041 0.21212 0.21233 0.72540 0.53033 0.50280 0.50970 0.48862 0.27973 0.37689 0.34340 -0.05127 -0.05000 0.02746 -0.06930 0.00475 0.00897 0.01186 0.01077 0.00727 0.27162 0.47867 0.05993 -0.01045 0.00576 0.01167 0.00644 1.10429 0.88490 0.20589 0.22436 0.21086 0.72643 0.49438 0.53169 0.50258 0.52111 0.36298 0.36817 0.33598 -0.00707 -0.09142 -0.09812 -0.05354 0.00329 0.01381 0.01105 0.00945 0.00610 0.27218 0.48460 0.04333 -0.00999 0.00881 0.00616 0.00894 1.10435 0.88505 0.20325 0.21825 0.21229 0.73307 0.50057 0.51481 0.50895 0.48758 0.20395 0.36335 0.28425 0.17043 0.02425 0.07988 -0.05999 0.00633 0.01386 0.01707 0.01439 0.00816 0.27283 0.48213 0.02959 -0.00344 0.00467 0.00817 0.00853 0.27417 0.48419 0.04334 -0.01979 0.00450 0.01088 0.00634 1.10434 0.88505 0.20992 0.20952 0.21486 0.73139 0.50548 0.50839 0.51363 0.49549 0.29434 0.24848 0.30622 0.24827 -0.00740 -0.00531 0.05028 0.00590 0.01531 0.01562 0.01367 0.00913 0.27321 0.48495 0.03860 0.00303 0.00489 0.00789 0.00853 0.27387 0.48293 0.03624 -0.01048 0.00973 0.00458 0.00750 1.10431 0.88504 0.21296 0.21154 0.21289 0.73167 0.51074 0.50996 0.51145 0.49038 0.29438 0.26589 0.29733 0.03422 0.02380 -0.07443 0.00090 0.00583 0.01426 0.01677 0.01265 0.00906 0.27296 0.48499 0.05317 0.01735 0.00466 0.00801 0.00851 0.27301 0.48172 0.03225 -0.03067 0.00977 0.00540 0.00670 0.26386 0.48569 0.03143 -0.02531 0.00609 0.00755 0.01022 0.26599 0.50093 0.04658 0.08700 0.00501 0.01070 0.00886 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 C C C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H 0.286040 0.202929 0.000020 -0.019737 -0.223097 -0.081521 -0.297989 0.232061 -0.478312 0.276080 0.211830 -0.383063 0.246654 -0.581805 0.260381 -0.242265 0.310260 0.214714 0.093665 -0.379909 0.235827 0.261995 0.262418 -0.327590 0.245681 0.261679 0.259855 0.144753 0.117053 -0.291434 0.176357 -0.267162 0.185961 -0.494086 0.197513 0.196383 -0.572606 0.178897 0.195625 -0.281619 0.150351 0.221809 0.220469 0.074932 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 24 29 30 32 34 37 40 C C C C C C C C C C C C N C C B C C C C C 0.286040 0.202929 0.000020 -0.019737 0.008965 -0.081521 -0.021909 -0.266482 -0.136408 -0.321424 -0.027551 0.310260 0.238417 0.380332 0.439625 0.117053 0.105392 -0.006268 -0.100191 -0.198084 0.090541 1.00000 345.017 -17.693 308.986 -17.160 22.755 170.684 304.586 -15.230 293.098 -14.159 13.068 185.315 -0.0002 0.0003 0.0003 10.6372 15.1369 19.7272 47.0688 53.4037 75.5987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7440 52.9177 74.2488 85.1677 111.6378 115.6329 124.8317 151.1332 177.3965 208.5914 241.9414 251.3361 275.6248 296.2169 300.3850 312.8980 329.7925 337.4450 366.7485 403.4268 435.5599 455.0357 463.6694 476.2221 491.1346 508.8055 554.1744 596.9155 614.0641 631.4784 653.6628 680.8028 706.6957 730.3474 739.4789 744.4216 773.4283 798.5031 824.4851 834.7913 850.8016 866.5766 876.4384 913.6299 918.9912 924.9275 954.9001 957.5392 1000.0416 1005.3726 1008.5587 1021.0002 1023.7081 1029.6964 1038.8871 1049.3745 1059.5749 1082.9162 1086.6352 1099.4543 1138.3823 1143.4186 1152.4699 1159.0048 1181.0070 1192.6283 1202.6820 1213.6988 1219.3540 1225.3000 1253.5501 1271.3371 1289.7248 1290.5421 1301.5096 1317.2427 1329.7554 1349.9531 1371.3070 1393.9181 1398.3955 1408.5868 1429.5139 1440.6474 1446.5606 1462.3713 1477.9575 1487.3100 1490.3794 1492.8545 1497.4277 1501.2294 1508.4983 1510.5080 1511.7507 1514.3787 1517.0658 1526.0153 1533.6202 1644.9354 1671.7335 1695.3435 1740.6387 2947.9081 2975.7544 3023.6693 3035.1274 3038.2182 3051.5666 3085.7059 3090.4506 3092.8789 3096.7441 3097.1664 3099.0246 3195.9369 3198.8560 3200.6929 3202.6346 3208.5452 3210.3615 3211.3547 3218.0776 3224.9556 3230.1642 3436.9906 3.8344 3.0997 3.0738 3.0764 3.8876 4.4802 3.3446 3.9859 3.6454 2.5393 2.3212 1.4376 2.3251 1.6906 2.8020 1.7546 2.2799 3.1394 4.2618 3.3767 3.1635 2.9614 4.0463 3.0123 2.6131 2.4723 3.4469 5.5624 4.5063 4.1320 4.1945 3.1091 1.4537 2.5204 6.2523 4.2538 1.8396 1.6309 3.2941 3.7462 2.2603 1.4060 1.7279 2.8700 2.4643 1.3586 1.4810 2.7069 4.2572 1.3425 3.0053 1.3514 1.8678 2.1178 1.8530 1.3034 2.1360 1.4036 1.5602 1.8121 2.6488 1.7887 1.9490 1.5411 1.7598 1.8115 1.7576 1.9921 1.7995 1.5796 2.0108 1.7467 1.6759 1.3922 1.6399 1.9061 1.6682 1.6903 1.3785 1.4801 1.5653 2.1145 1.9734 1.1840 1.1114 1.1585 1.4481 1.1279 1.1486 1.0604 1.0899 1.0923 1.4079 1.3478 1.7843 1.2449 1.0809 1.2080 4.4765 8.7583 6.6086 7.8353 8.2547 1.0633 1.0706 1.0694 1.0646 1.0721 1.0811 1.1021 1.0947 1.1022 1.0316 1.0877 1.0309 1.0876 1.1080 1.1041 1.0930 1.1077 1.1070 1.0930 1.0935 1.0971 1.0974 1.0770 0.0045 0.0051 0.0100 0.0131 0.0285 0.0353 0.0307 0.0536 0.0676 0.0651 0.0801 0.0535 0.1041 0.0874 0.1490 0.1012 0.1461 0.2106 0.3377 0.3238 0.3536 0.3613 0.5125 0.4025 0.3714 0.3771 0.6237 1.1677 1.0012 0.9708 1.0559 0.8491 0.4277 0.7921 2.0144 1.3889 0.6484 0.6127 1.3193 1.5381 0.9640 0.6221 0.7820 1.4114 1.2262 0.6848 0.7956 1.4623 2.5085 0.7995 1.8011 0.8300 1.1533 1.3230 1.1783 0.8456 1.4129 0.9698 1.0855 1.2906 2.0225 1.3778 1.5252 1.2197 1.4461 1.5181 1.4979 1.7290 1.5764 1.3973 1.8617 1.6633 1.6424 1.3662 1.6366 1.9486 1.7380 1.8149 1.5273 1.6944 1.8035 2.4719 2.3759 1.4478 1.3702 1.4597 1.8637 1.4700 1.5032 1.3923 1.4399 1.4503 1.8876 1.8119 2.4025 1.6821 1.4657 1.6575 6.2033 13.9627 10.8816 13.2686 14.7357 5.4443 5.5859 5.7607 5.7781 5.8306 5.9316 6.1828 6.1599 6.2123 5.8286 6.1472 5.8332 6.5454 6.6797 6.6642 6.6051 6.7189 6.7222 6.6412 6.6719 6.7230 6.7462 7.4957 0.6382 0.3724 2.2599 1.4983 2.8532 6.9099 3.0064 1.8984 0.5731 1.0900 0.2692 0.4124 1.0531 1.0484 0.5089 0.5576 1.4788 2.2821 1.2682 1.9453 1.2760 0.7100 0.5782 2.1698 4.4561 1.7769 4.8689 3.1725 1.9145 12.1780 0.9737 8.6327 3.0377 42.6557 1.7989 8.4017 3.8421 62.0570 7.0107 0.9349 1.4136 2.0839 8.1144 26.2178 9.4283 8.6702 3.8910 19.6905 34.7671 0.0632 19.5521 0.9142 20.0449 16.9327 13.0675 4.0678 1.5645 8.2914 39.0258 2.4566 25.8282 2.4733 43.0231 32.0836 31.6871 2.5727 13.6071 3.2417 12.9583 3.8170 27.6001 8.2640 31.4376 12.8128 59.5925 25.4649 81.5427 117.8071 2.1613 2.5327 5.1804 7.0280 65.6001 12.6337 22.4417 11.0652 14.3011 0.5451 8.4582 1.1376 8.4659 15.5497 3.8065 0.7591 3.6453 9.9846 45.6776 63.1718 0.4713 43.0712 34.8320 10.5822 0.6663 59.2322 18.1522 31.5200 39.4507 35.3626 61.4682 43.0773 66.1290 52.2433 3.1585 33.5402 1.1425 1.3799 2.3595 2.0437 0.6793 3.0021 0.4059 9.5324 2.1173 9.9215 2.6512 369.9383 0.01 0.01 -0.06 0.01 0.01 -0.01 0.02 -0.00 0.07 0.01 0.01 -0.01 0.03 -0.01 0.17 0.00 0.01 -0.01 0.02 -0.02 0.18 0.04 -0.02 0.24 0.01 -0.01 0.08 0.03 -0.03 0.25 0.01 -0.01 0.09 0.01 0.01 -0.03 0.01 0.01 0.01 -0.00 0.02 -0.10 -0.01 0.02 -0.13 -0.01 0.02 -0.13 0.00 0.02 -0.10 -0.01 0.02 -0.17 -0.01 0.02 -0.09 0.05 0.04 -0.10 0.05 0.05 -0.07 0.05 0.03 -0.15 0.08 0.05 -0.10 -0.09 -0.01 -0.10 -0.08 -0.01 -0.16 -0.08 0.01 -0.04 -0.16 -0.02 -0.09 -0.01 0.03 -0.14 0.01 0.01 -0.06 0.08 -0.02 0.06 0.09 -0.02 0.06 -0.04 0.02 -0.09 -0.09 0.02 -0.15 -0.10 0.01 0.01 -0.19 0.04 0.06 -0.13 0.04 -0.04 0.01 -0.07 0.19 -0.11 -0.07 0.24 0.10 -0.12 0.29 -0.00 -0.05 0.13 0.10 -0.06 0.09 -0.05 -0.06 0.21 0.19 0.01 0.06 0.02 0.01 -0.12 -0.00 -0.02 -0.00 -0.02 -0.00 -0.05 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.02 0.02 -0.02 0.03 -0.05 0.02 0.01 0.04 0.01 0.03 0.02 0.03 0.01 0.07 -0.05 -0.01 -0.09 -0.07 0.01 -0.13 -0.06 -0.03 -0.07 -0.07 -0.04 -0.10 -0.03 -0.05 -0.01 0.00 -0.05 0.02 -0.03 -0.08 0.01 0.02 -0.01 0.04 0.03 -0.00 0.03 0.05 0.04 0.01 0.07 -0.04 0.03 -0.00 -0.00 0.04 0.04 -0.02 0.03 0.06 -0.03 0.02 0.05 -0.01 0.02 0.04 -0.03 0.03 0.02 -0.02 0.04 0.04 -0.08 0.08 0.08 -0.13 0.15 0.15 -0.18 0.30 -0.01 -0.02 -0.02 0.00 -0.02 0.00 -0.04 0.17 -0.09 0.02 0.28 -0.00 -0.11 0.22 -0.21 0.03 0.07 0.06 0.09 0.20 0.17 0.02 0.05 0.05 -0.06 0.14 -0.12 -0.14 0.02 -0.22 -0.08 0.29 -0.18 0.04 -0.29 0.04 -0.09 -0.12 -0.10 -0.00 -0.02 0.03 -0.01 -0.02 0.02 -0.00 -0.01 0.05 0.01 -0.02 0.05 -0.00 0.02 0.05 0.03 -0.01 0.03 0.02 0.03 0.03 -0.02 0.03 0.05 0.03 0.02 0.02 0.02 0.04 0.03 0.05 0.03 -0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.06 -0.02 -0.00 -0.09 -0.03 0.00 -0.14 -0.01 -0.01 -0.07 -0.01 -0.02 -0.01 -0.02 -0.00 -0.10 0.06 -0.03 0.00 -0.01 0.10 -0.09 0.03 0.19 -0.23 0.06 0.03 -0.09 -0.14 0.17 -0.00 0.19 -0.15 -0.10 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