Gaussian 16 GINC-IRENE4839 PENASFRA me_naphtoxanthene_prot AS64L-G16RevC.02 12-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,nbo) optcyc=300 scfcyc=300 305.05249999999984 1 1 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;/rC:-2.2608,1.6421,1.2285;-.9754,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6161;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-5.5995,1.8522,-.4079; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphtoxanthene_prot.log nprocshared=128 mem=30GB chk=me_naphtoxanthene_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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_naphtoxanthene_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 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4178 1.3761 1.6418 1.3829 1.0858 1.4083 1.0857 1.4092 1.4351 1.4024 1.4251 1.3949 1.4189 1.3919 1.3337 1.4019 1.406 1.3741 1.4199 1.4292 1.4035 1.4712 1.376 1.0836 1.084 1.6333 1.6484 1.4908 1.4944 1.0344 1.0984 1.1013 1.0993 1.0999 1.0995 1.1003 1.0885 1.0884 1.0876 1.089 1.0888 1.0879 1.0845 1.3664 1.0855 1.4287 1.4335 1.3618 1.0849 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 113.2611 125.9057 120.8264 123.9833 117.6754 118.341 120.5597 120.2316 119.2083 117.4551 124.9417 117.603 118.9131 119.9432 121.1434 125.8261 116.0781 118.0957 118.3314 121.6218 120.0454 121.4669 118.0066 122.1958 119.7971 122.9301 116.5913 120.4786 118.586 116.7496 124.6644 120.6664 114.5613 124.7672 120.9575 119.405 119.6373 119.5103 120.6144 119.8753 111.8778 109.4774 110.8328 113.3756 112.3917 104.1603 112.3669 107.4221 106.3955 111.0839 112.375 113.3126 106.1556 106.6959 106.7702 111.5826 111.1992 113.7614 106.5561 106.195 107.1248 108.9851 108.4691 108.3635 110.1286 110.4356 110.4033 108.6492 108.6229 108.1278 110.7155 110.1493 110.5034 118.8721 121.0421 120.0857 119.394 122.2111 118.3947 117.7552 117.9246 124.32 120.9199 118.8641 120.2158 121.9865 118.2233 119.7902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -0.16 179.6444 178.8887 -1.3068 -0.225 179.8739 -179.3277 0.7712 13.8725 -109.3932 -167.1452 69.5891 0.3122 -179.8946 -179.491 0.3021 -0.0808 179.7633 -179.8761 -0.032 -0.2692 179.5407 179.8749 -0.3151 -179.6437 0.2956 0.2002 -179.8605 0.4466 -179.6541 -179.3609 0.5384 -179.3951 0.1622 0.4105 179.9678 178.1895 -1.7196 -0.2562 179.4739 -179.8208 -0.0906 -179.7069 0.116 -0.157 179.6659 1.9574 -178.0986 -0.9212 179.1368 179.3419 -0.6001 -179.6486 0.2638 0.0769 179.9893 -179.1621 0.0546 0.7835 -179.9998 0.2674 -179.8846 -179.6376 0.2104 179.8892 -0.1919 -0.2043 179.7147 -0.4335 179.6685 -179.5663 0.5357 125.2496 -105.9618 8.7971 -55.5706 73.2181 -172.0231 -0.0955 179.8033 -179.9431 -0.0443 176.719 -64.517 56.625 -60.7848 57.9792 179.1212 64.0043 -177.1725 -56.1193 -59.877 58.9462 179.9993 67.6174 -172.4756 -52.5981 -61.1839 58.723 178.6005 -177.8657 -57.9587 61.9188 173.8684 -65.6218 54.3282 -56.8184 63.6914 -176.3587 60.4762 -179.0141 -59.0641 -179.9244 -0.0523 -0.0065 179.8656 0.2302 -179.5803 -179.8965 0.293 -0.2361 179.9033 179.5741 -0.2865 0.078 -179.8604 179.9367 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 103 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00275 0.00371 0.00448 0.00738 0.01161 0.01261 0.01619 0.01777 0.01799 0.01808 0.01859 0.01868 0.01891 0.01927 0.01951 0.01990 0.02010 0.02047 0.02087 0.02105 0.02111 0.02126 0.02137 0.02172 0.02202 0.02234 0.02262 0.02272 0.02352 0.02680 0.03363 0.04205 0.04528 0.04943 0.05239 0.05680 0.05856 0.05980 0.06085 0.06182 0.06576 0.06714 0.07524 0.10764 0.12104 0.13794 0.14986 0.15381 0.15771 0.15899 0.15978 0.15981 0.15994 0.16004 0.16016 0.16021 0.16075 0.16086 0.16163 0.16293 0.16403 0.16818 0.17305 0.18816 0.19800 0.21497 0.21609 0.22360 0.22566 0.22628 0.22708 0.23394 0.24055 0.24461 0.24525 0.24734 0.25018 0.25076 0.25178 0.26191 0.26823 0.28362 0.29895 0.31072 0.32265 0.32951 0.33401 0.33553 0.33664 0.33753 0.33821 0.34622 0.34653 0.34919 0.35023 0.35128 0.35213 0.35307 0.35340 0.35351 0.35371 0.35403 0.35450 0.35462 0.35548 0.35575 0.35934 0.37021 0.38260 0.39020 0.39295 0.39872 0.40399 0.40807 0.41370 0.42133 0.42463 0.43105 0.43288 0.43898 0.44718 0.45107 0.46068 0.47041 0.48131 0.48466 0.50729 0.51402 0.52702 0.63856 0.96148 -3.77542470e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.68885 2.61574 2.97199 2.59249 2.04834 2.66524 2.04836 2.66168 2.70616 2.66081 2.69189 2.61615 2.67935 2.62958 2.55910 2.64900 2.66002 2.59581 2.67471 2.70083 2.65179 2.77568 2.59425 2.04665 2.04784 2.96871 2.98906 2.82750 2.82676 1.94117 2.06682 2.08054 2.06428 2.06624 2.08339 2.06633 2.05599 2.05643 2.05541 2.05751 2.05662 2.05558 2.04866 2.57518 2.04968 2.70067 2.70204 2.57064 2.04944 2.04892 2.01279 2.08794 2.18219 2.15346 2.06172 2.06792 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2.65179 2.77571 2.59423 2.04665 2.04783 2.96873 2.98904 2.82747 2.82677 1.94118 2.06681 2.08055 2.06428 2.06624 2.08339 2.06633 2.05599 2.05643 2.05542 2.05750 2.05662 2.05558 2.04866 2.57519 2.04968 2.70067 2.70204 2.57065 2.04944 2.04892 2.01281 2.08800 2.18212 2.15346 2.06171 2.06793 2.09601 2.10233 2.08483 2.06634 2.15650 2.06033 2.08520 2.09060 2.10735 2.15235 2.05798 2.07257 2.06838 2.11820 2.09656 2.11552 2.06688 2.12032 2.09599 2.13464 2.05596 2.09258 2.07165 2.04854 2.16300 2.10901 2.04331 2.13086 2.10575 2.08711 2.09031 2.09138 2.09833 2.09347 2.08651 2.14523 2.05104 1.96351 1.96854 1.83412 1.96076 1.86646 1.85947 1.96039 1.87095 2.01221 1.84388 1.90263 1.86330 1.94940 1.86173 2.00201 1.84085 1.90146 1.90055 1.89864 1.89423 1.89039 1.92358 1.92320 1.93291 1.89289 1.89974 1.88890 1.92447 1.93074 1.92616 2.07265 2.11193 2.09860 2.08989 2.12528 2.06801 2.06372 2.06188 2.15758 2.11371 2.07338 2.09610 2.12162 2.06540 2.09616 -0.02197 3.13402 3.09632 -0.03088 0.00912 -3.10651 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0.00744 -0.00115 3.14018 -3.14102 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.000901 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.778543e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4229 1.3842 1.5727 1.3719 1.0839 1.4104 1.0839 1.4085 1.432 1.408 1.4245 1.3844 1.4179 1.3915 1.3542 1.4018 1.4076 1.3736 1.4154 1.4292 1.4033 1.4688 1.3728 1.083 1.0837 1.571 1.5817 1.4962 1.4959 1.0272 1.0937 1.101 1.0924 1.0934 1.1025 1.0935 1.088 1.0882 1.0877 1.0888 1.0883 1.0878 1.0841 1.3627 1.0846 1.4291 1.4299 1.3603 1.0845 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.3244 119.6303 125.0304 123.3843 118.1279 118.4828 120.0928 120.4542 119.4521 118.3923 123.5587 118.0484 119.473 119.7826 120.7428 123.3212 117.9132 118.7492 118.5096 121.3643 120.1238 121.2099 118.4236 121.4857 120.0906 122.3059 117.7962 119.8975 118.6964 117.3723 123.9313 120.8365 117.0724 122.0909 120.6513 119.5835 119.7649 119.8269 120.228 119.9448 119.5492 122.9121 117.5149 112.5005 112.7898 105.0875 112.3441 106.9371 106.5406 112.3198 107.2006 115.2928 105.6451 109.0117 106.7587 111.6913 106.6747 114.7011 105.4784 108.9451 108.8911 108.7847 108.5316 108.3115 110.2111 110.1925 110.748 108.4561 108.8467 108.2258 110.264 110.6209 110.3622 118.7541 121.0048 120.2411 119.7419 121.7697 118.4881 118.2429 118.1368 123.6199 121.1068 118.7952 120.0979 121.56 118.3382 120.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -1.2582 179.5669 177.4051 -1.7698 0.5224 -177.9873 -178.0586 3.4317 20.6411 -157.5438 -160.8345 20.9805 1.1152 -179.219 -179.7127 -0.0469 -0.1836 179.5066 -179.8527 -0.1626 -0.5087 179.9539 179.7838 0.2465 -179.8981 0.1157 -0.2069 179.8069 0.3256 178.8235 179.8584 -1.6437 179.4307 -0.0169 -0.1007 -179.5483 -178.4726 2.9477 0.6104 -179.27 -179.9349 0.1847 179.5305 -0.2537 0.0917 -179.6925 -2.509 177.7065 0.6666 -179.5532 -179.4512 0.3289 179.6228 -0.2987 -0.2556 179.8228 179.6184 -0.2111 -0.1715 179.999 0.0267 -179.7747 179.9428 0.1413 -179.8755 0.1398 0.2075 -179.7773 -0.0584 179.7423 179.7625 -0.4368 114.4617 -117.1948 -1.5308 -65.3655 62.9779 178.642 0.13 -179.6713 179.931 0.1298 154.5464 -89.8429 28.8508 -27.1717 88.439 -152.8672 152.4614 -92.7692 27.8813 -25.7582 89.0112 -150.3383 65.2635 -174.81 -54.5122 -63.3131 56.6134 176.9112 -179.8602 -59.9337 60.3641 174.4521 -65.5657 54.4 -57.123 62.8592 -177.175 59.6616 179.6438 -60.3905 179.9728 0.1347 -0.0117 -179.8498 -0.2522 179.5193 179.9077 -0.3208 0.2972 -179.8007 -179.4745 0.4276 -0.0672 179.9188 -179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 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 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 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 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 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 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;/rC:-2.2608,1.6421,1.2285;-.9753,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6162;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-5.5995,1.8522,-.4079; 0.000000 1.417758 0.000000 2.472687 1.382889 0.000000 2.891620 2.424057 1.408296 0.000000 2.473743 2.761791 2.408179 1.409249 0.000000 1.376053 2.333340 2.736686 2.421530 1.402413 0.000000 2.149219 1.085844 2.125350 3.396584 3.847501 3.321600 0.000000 3.446225 2.145430 1.085655 2.157344 3.395385 3.822144 2.445052 0.000000 3.758537 4.186678 3.720943 2.453962 1.425137 2.462740 5.272441 4.604406 0.000000 2.350888 3.609431 4.131523 3.685498 2.398936 1.394859 4.489283 5.216998 2.796415 0.000000 4.195693 5.002843 4.849458 3.735226 2.442045 2.824240 6.062005 5.826470 1.418901 2.403502 0.000000 3.591747 4.713327 4.956110 4.162561 2.753562 2.380479 5.677641 6.021847 2.417965 1.333723 1.401861 0.000000 5.598075 6.392491 6.144789 4.925209 3.750292 4.229063 7.458425 7.068528 2.473074 3.668424 1.406017 2.429205 0.000000 4.648891 5.900801 6.277322 5.534840 4.126446 3.607408 6.791695 7.353341 3.685683 2.303835 2.409868 1.374099 2.797777 0.000000 6.331067 7.323054 7.272999 6.154921 4.868785 5.028978 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0.05195 -0.02210 0.01900 0.01654 0.02581 0.02213 0.02544 0.02047 0.02258 1.09541 0.89598 0.26281 0.25880 0.26277 0.85779 0.61195 0.60810 0.61307 0.67924 0.41091 0.38395 0.40145 -0.52759 -0.01672 0.03910 -0.00621 0.00578 0.00927 0.00849 0.00671 0.00858 1.10420 0.88491 0.21188 0.21785 0.22285 0.72214 0.50272 0.51620 0.52711 0.52798 0.38265 0.38087 0.34049 0.17927 0.01618 -0.02997 -0.00654 0.00527 0.00625 0.00804 0.00141 0.00949 0.26801 0.47836 0.04963 -0.00065 0.00993 0.00777 0.00634 0.26165 0.48045 0.01995 0.00180 0.00890 0.00921 0.00661 0.26906 0.47502 0.06365 0.01437 0.00616 0.00759 0.01040 1.10423 0.88487 0.21718 0.21524 0.21704 0.72463 0.51714 0.50770 0.51092 0.53265 0.37718 0.39710 0.35485 0.14609 -0.05574 0.06980 -0.03188 0.01097 0.00442 0.00331 0.00770 0.00490 0.26822 0.47245 0.03689 -0.01098 0.00579 0.01289 0.00504 0.26358 0.49435 0.04875 0.04504 0.01179 0.00650 0.00674 0.27013 0.47832 0.06459 0.00346 0.00614 0.00571 0.01249 1.10440 0.88479 0.18480 0.23351 0.21759 0.74203 0.45910 0.54899 0.51881 0.53997 0.17989 0.34410 0.29416 0.06688 -0.01769 0.03837 -0.01556 0.00587 0.01651 0.01086 0.01074 0.01107 0.27054 0.46505 -0.00880 -0.00121 0.00759 0.00729 0.00701 0.27018 0.46861 0.00348 -0.00446 0.00551 0.01099 0.00534 0.26942 0.47099 -0.01704 0.00004 0.00344 0.00796 0.01040 1.10440 0.88479 0.23485 0.20871 0.19218 0.74202 0.55148 0.50286 0.47284 0.54180 0.34662 0.25989 0.20929 0.05855 0.02081 0.00660 -0.02975 0.00805 0.01186 0.01786 0.00867 0.00866 0.26999 0.46765 -0.00022 -0.00400 0.00656 0.01121 0.00400 0.27048 0.46499 -0.00662 0.00559 0.00821 0.00554 0.00814 0.26943 0.47123 -0.02222 0.00529 0.01161 0.00435 0.00582 1.10440 0.88468 0.22764 0.21330 0.19817 0.75470 0.51501 0.50138 0.47556 0.45493 0.18165 0.24068 0.31403 0.13143 0.08341 0.05312 0.06991 0.00694 0.01057 0.00959 0.01327 0.01632 0.27070 0.49183 0.02313 -0.02491 0.00551 0.01001 0.00942 1.10445 0.88464 0.22858 0.21436 0.19239 0.75961 0.51514 0.50189 0.46593 0.46053 0.19792 0.26937 0.26469 -0.00032 0.06122 0.07047 0.01633 0.01085 0.01080 0.00803 0.01144 0.01701 0.27085 0.49109 0.02014 -0.02990 0.00764 0.01166 0.00537 1.10437 0.88483 0.22294 0.21954 0.19658 0.75849 0.52014 0.51367 0.48388 0.36343 0.20138 0.25739 0.26019 -0.09231 -0.01190 -0.02725 -0.12499 0.01166 0.01365 0.01171 0.01792 0.01887 1.10443 0.88464 0.21766 0.22275 0.19641 0.75803 0.50782 0.50770 0.46969 0.46114 0.21566 0.25995 0.26439 0.01576 0.08469 0.05142 0.01201 0.01096 0.01096 0.00761 0.01301 0.01541 1.10441 0.88466 0.22002 0.21956 0.19853 0.75632 0.50894 0.50631 0.47314 0.45389 0.26444 0.18249 0.28408 0.14383 0.08213 -0.01378 0.05292 0.00887 0.00975 0.00980 0.01566 0.01298 0.27088 0.49166 0.02280 -0.02725 0.00809 0.01136 0.00531 0.27090 0.49185 0.02342 -0.02399 0.01326 0.00455 0.00701 0.26046 0.37291 -0.00891 -0.14822 0.01489 0.01167 0.01430 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H 0.032018 -0.007835 -0.262513 0.102239 0.156706 -0.192013 0.251582 0.224770 -0.023374 0.039391 0.157167 -0.263784 0.499892 -0.134029 -0.471312 -0.499457 0.229731 0.228923 0.317629 0.130363 -0.731239 0.180611 0.211436 0.153745 -0.720306 0.209697 0.123248 0.159162 -0.379196 0.252532 0.240334 0.254779 -0.363026 0.244804 0.243675 0.254478 -0.460689 0.214298 -0.265324 0.223148 0.195785 -0.292108 -0.378984 0.217154 0.213007 0.482885 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 82 83 84 85 86 87 88 89 90 91 O O O O O V V V V V -0.429829 -0.401071 -0.392154 -0.350612 -0.320202 -0.052908 -0.042441 -0.024216 -0.010072 -0.005466 1.233565 1.171858 1.240956 1.207046 1.417572 1.268559 1.437911 1.247731 1.353094 0.241466 1.001323174888D+03 -24.7332 13.0241 -5.9160 28.5720 27.6012 -78.7499 -124.2810 -51.1344 44.2625 -26.2473 86.0777 -20.2733 -65.8044 -51.1344 44.2625 -26.2473 181.3780 -1030.4249 169.0995 279.2542 -105.1312 -200.5654 334.9572 -409.7472 -92.3611 139.4493 -4593.6378 -10942.1027 -2508.2214 1452.7162 351.7125 3205.1978 461.2219 -1141.0900 1440.6879 -3240.8809 -1798.3424 -2291.4006 -219.7517 181.1973 934.7926 0 -1005.6018316 5.108E-9 8.322E-6 63.9966968,-15.0727358,-48.9239609,-38.0171959,32.9080506,-19.5141969 C01 [X(C22H21B1N1O1)] -3.7072854 -1.128544 -1.3360056 0.000001283 -0.000014318 0.000018260 -0.000007363 -0.000002799 -0.000001322 -0.000002754 -0.000009845 0.000004252 0.000002598 -0.000005597 0.000001956 0.000005811 -0.000005358 0.000000188 -0.000014910 -0.000004924 0.000002561 -0.000006534 -0.000010982 -0.000000332 -0.000002615 -0.000012755 0.000001731 -0.000002862 -0.000009168 0.000006133 0.000006766 -0.000010279 -0.000015204 0.000010160 0.000013205 -0.000002759 -0.000001654 -0.000007778 0.000024436 0.000009473 0.000004655 0.000011025 -0.000011602 0.000011751 -0.000001304 0.000005257 0.000003327 -0.000003349 0.000004941 0.000008541 -0.000007827 0.000009540 0.000009835 0.000002922 0.000005305 0.000001924 0.000000649 -0.000003201 -0.000003518 -0.000028593 -0.000011875 0.000008040 0.000000185 -0.000023189 -0.000005792 -0.000000204 -0.000005825 -0.000001679 -0.000002589 -0.000005795 -0.000006188 -0.000010842 -0.000011585 -0.000003287 -0.000003830 0.000000214 0.000022508 -0.000000041 -0.000012308 0.000004470 -0.000006884 -0.000006703 -0.000004834 0.000001148 -0.000000230 -0.000003155 -0.000009527 -0.000005275 0.000004293 -0.000015500 0.000007123 0.000015394 -0.000005486 -0.000002510 0.000008240 -0.000005491 0.000002218 0.000003086 0.000003908 0.000001865 0.000011604 0.000002242 -0.000003736 0.000005627 -0.000005700 0.000001749 0.000008986 -0.000006548 -0.000004082 0.000006036 -0.000008270 0.000002684 -0.000000166 -0.000002232 0.000011194 0.000004738 0.000006778 0.000015449 -0.000001339 0.000011399 0.000010423 -0.000001980 0.000006986 0.000010036 0.000001713 0.000004434 0.000002368 -0.000002310 0.000001376 0.000003593 -0.000013823 0.000012299 0.000007736 -0.000007393 0.000008419 0.000003140 -0.000010262 0.000006413 0.000005685 0.000001555 0.000004133 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;/rC:-2.0694,1.5927,1.1668;-.7939,1.7566,1.7757;.024,2.8318,1.537;-.395,3.8597,.6669;-1.6595,3.7467,.0568;-2.4577,2.6173,.321;-.4477,.984,2.4526;.993,2.9024,2.0177;-2.1127,4.7682,-.8265;-3.7081,2.5333,-.2672;-3.3847,4.6211,-1.4354;-4.1432,3.4827,-1.1294;-3.8874,5.5847,-2.3299;-5.3758,3.305,-1.7092;-5.1612,5.3744,-2.91;-5.8923,4.2529,-2.6058;-5.5604,6.1048,-3.6029;-6.864,4.1008,-3.0607;-2.9084,.2945,1.4568;-6.1172,2.0906,-1.3447;-2.5984,-.558,2.7394;-3.4657,-1.1333,3.0754;-1.8382,-1.3034,2.459;-2.1934,.002,3.5854;-4.0417,-.231,.4864;-4.1683,-1.3144,.5623;-4.9904,.2019,.8443;-3.9041,.0376,-.5645;-7.3738,2.3916,-.5904;-8.0552,2.9304,-1.2456;-7.8211,1.4513,-.2742;-7.1171,3.0049,.2704;-6.3572,1.1861,-2.5117;-6.8199,.27,-2.1483;-7.0178,1.6884,-3.2158;-5.3986,.9718,-2.9789;-3.0674,6.7243,-2.5972;-3.4336,7.4814,-3.2813;-1.8466,6.8644,-2.008;-1.241,7.7374,-2.226;-1.3306,5.8852,-1.104;-.0522,5.9872,-.4718;.3933,5.0186,.3731;.5648,6.8549,-.6779;1.3661,5.1118,.8427;-5.4975,1.5815,-.7028; Gaussian 16 GINC-IRENE4839 PENASFRA me_naphtoxanthene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.4/rA:46nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;/rC:-2.0694,1.5927,1.1668;-.7939,1.7566,1.7757;.024,2.8318,1.537;-.395,3.8597,.6669;-1.6595,3.7467,.0568;-2.4577,2.6173,.321;-.4477,.984,2.4526;.993,2.9024,2.0177;-2.1127,4.7682,-.8265;-3.7081,2.5333,-.2672;-3.3847,4.6211,-1.4354;-4.1432,3.4827,-1.1294;-3.8874,5.5847,-2.3299;-5.3758,3.305,-1.7092;-5.1612,5.3744,-2.91;-5.8923,4.2529,-2.6058;-5.5604,6.1048,-3.6029;-6.864,4.1008,-3.0607;-2.9084,.2945,1.4568;-6.1172,2.0906,-1.3447;-2.5984,-.558,2.7394;-3.4657,-1.1333,3.0754;-1.8382,-1.3034,2.459;-2.1934,.002,3.5854;-4.0417,-.231,.4864;-4.1683,-1.3144,.5623;-4.9904,.2019,.8443;-3.9041,.0376,-.5645;-7.3738,2.3916,-.5904;-8.0552,2.9304,-1.2456;-7.8211,1.4513,-.2742;-7.1171,3.0049,.2704;-6.3572,1.1861,-2.5117;-6.8199,.27,-2.1483;-7.0178,1.6884,-3.2158;-5.3986,.9718,-2.9789;-3.0674,6.7243,-2.5972;-3.4336,7.4814,-3.2813;-1.8466,6.8644,-2.008;-1.241,7.7374,-2.226;-1.3306,5.8852,-1.104;-.0522,5.9872,-.4718;.3933,5.0186,.3731;.5648,6.8549,-.6779;1.3661,5.1118,.8427;-5.4975,1.5815,-.7028; me_naphtoxanthene_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 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4229 1.3842 1.5727 1.3719 1.0839 1.4104 1.0839 1.4085 1.432 1.408 1.4245 1.3844 1.4179 1.3915 1.3542 1.4018 1.4076 1.3736 1.4154 1.4292 1.4033 1.4688 1.3728 1.083 1.0837 1.571 1.5817 1.4962 1.4959 1.0272 1.0937 1.101 1.0924 1.0934 1.1025 1.0935 1.088 1.0882 1.0877 1.0888 1.0883 1.0878 1.0841 1.3627 1.0846 1.4291 1.4299 1.3603 1.0845 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.3244 119.6303 125.0304 123.3843 118.1279 118.4828 120.0928 120.4542 119.4521 118.3923 123.5587 118.0484 119.473 119.7826 120.7428 123.3212 117.9132 118.7492 118.5096 121.3643 120.1238 121.2099 118.4236 121.4857 120.0906 122.3059 117.7962 119.8975 118.6964 117.3723 123.9313 120.8365 117.0724 122.0909 120.6513 119.5835 119.7649 119.8269 120.228 119.9448 119.5492 122.9121 117.5149 112.5005 112.7898 105.0875 112.3441 106.9371 106.5406 112.3198 107.2006 115.2928 105.6451 109.0117 106.7587 111.6913 106.6747 114.7011 105.4784 108.9451 108.8911 108.7847 108.5316 108.3115 110.2111 110.1925 110.748 108.4561 108.8467 108.2258 110.264 110.6209 110.3622 118.7541 121.0048 120.2411 119.7419 121.7697 118.4881 118.2429 118.1368 123.6199 121.1068 118.7952 120.0979 121.56 118.3382 120.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -1.2582 179.5669 177.4051 -1.7698 0.5224 -177.9873 -178.0586 3.4317 20.6411 -157.5438 -160.8345 20.9805 1.1152 -179.219 -179.7127 -0.0469 -0.1836 179.5066 -179.8527 -0.1626 -0.5087 179.9539 179.7838 0.2465 -179.8981 0.1157 -0.2069 179.8069 0.3256 178.8235 179.8584 -1.6437 179.4307 -0.0169 -0.1007 -179.5483 -178.4726 2.9477 0.6104 -179.27 -179.9349 0.1847 179.5305 -0.2537 0.0917 -179.6925 -2.509 177.7065 0.6666 -179.5532 -179.4512 0.3289 179.6228 -0.2987 -0.2556 179.8228 179.6184 -0.2111 -0.1715 179.999 0.0267 -179.7747 179.9428 0.1413 -179.8755 0.1398 0.2075 -179.7773 -0.0584 179.7423 179.7625 -0.4368 114.4617 -117.1948 -1.5308 -65.3655 62.9779 178.642 0.13 -179.6713 179.931 0.1298 154.5464 -89.8429 28.8508 -27.1717 88.439 -152.8672 152.4614 -92.7692 27.8813 -25.7582 89.0112 -150.3383 65.2635 -174.81 -54.5122 -63.3131 56.6134 176.9112 -179.8602 -59.9337 60.3641 174.4521 -65.5657 54.4 -57.123 62.8592 -177.175 59.6616 179.6438 -60.3905 179.9728 0.1347 -0.0117 -179.8498 -0.2522 179.5193 179.9077 -0.3208 0.2972 -179.8007 -179.4745 0.4276 -0.0672 179.9188 -179.9681 0.0179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00295 0.00320 0.00332 0.00581 0.01105 0.01244 0.01382 0.01412 0.01469 0.01567 0.01610 0.01635 0.01676 0.01828 0.01897 0.01961 0.02046 0.02100 0.02139 0.02206 0.02257 0.02305 0.02357 0.02525 0.02530 0.02572 0.02617 0.02664 0.02712 0.03003 0.03411 0.03933 0.04218 0.04275 0.04774 0.04782 0.04836 0.04917 0.05165 0.05282 0.05385 0.05530 0.07123 0.09804 0.10538 0.10918 0.11002 0.11377 0.11492 0.11551 0.11676 0.11883 0.12056 0.12196 0.12335 0.12385 0.12730 0.13253 0.13889 0.15221 0.15627 0.16331 0.17100 0.17255 0.17506 0.18147 0.18509 0.18609 0.18800 0.19090 0.19506 0.19604 0.19888 0.20068 0.20132 0.20816 0.20979 0.21377 0.22370 0.23519 0.24190 0.25161 0.25869 0.26400 0.27912 0.28194 0.30008 0.30801 0.31300 0.32014 0.32344 0.32755 0.33003 0.33830 0.33999 0.34127 0.34422 0.34525 0.35330 0.35411 0.35528 0.35634 0.35790 0.35855 0.35964 0.36002 0.36108 0.36173 0.36255 0.36303 0.36396 0.36592 0.36692 0.36843 0.37884 0.38287 0.39465 0.39968 0.40824 0.41750 0.42872 0.44062 0.45074 0.45757 0.46393 0.50486 0.51277 0.52129 0.52699 0.55024 0.71987 Angle between quadratic step and forces= 77.53 degrees. 1 2 0.00030317 0.00000013 0.00000012 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 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 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 2.68885 2.61574 2.97199 2.59249 2.04834 2.66524 2.04836 2.66168 2.70616 2.66081 2.69189 2.61615 2.67935 2.62958 2.55910 2.64900 2.66002 2.59581 2.67471 2.70083 2.65179 2.77568 2.59425 2.04665 2.04784 2.96871 2.98906 2.82750 2.82676 1.94117 2.06682 2.08054 2.06428 2.06624 2.08339 2.06633 2.05599 2.05643 2.05541 2.05751 2.05662 2.05558 2.04866 2.57518 2.04968 2.70067 2.70204 2.57064 2.04944 2.04892 2.01279 2.08794 2.18219 2.15346 2.06172 2.06792 2.09601 2.10232 2.08483 2.06633 2.15651 2.06033 2.08520 2.09060 2.10736 2.15236 2.05797 2.07257 2.06838 2.11821 2.09656 2.11551 2.06688 2.12033 2.09598 2.13464 2.05593 2.09261 2.07164 2.04853 2.16301 2.10899 2.04330 2.13089 2.10576 2.08713 2.09029 2.09137 2.09837 2.09343 2.08653 2.14522 2.05102 1.96350 1.96855 1.83412 1.96077 1.86640 1.85948 1.96035 1.87100 2.01224 1.84386 1.90261 1.86329 1.94938 1.86183 2.00191 1.84095 1.90145 1.90051 1.89865 1.89423 1.89039 1.92355 1.92322 1.93292 1.89292 1.89973 1.88890 1.92447 1.93070 1.92618 2.07265 2.11193 2.09860 2.08989 2.12528 2.06801 2.06373 2.06188 2.15757 2.11371 2.07337 2.09610 2.12162 2.06539 2.09617 -0.02196 3.13403 3.09630 -0.03089 0.00912 -3.10647 -3.10771 0.05989 0.36025 -2.74966 -2.80709 0.36618 0.01946 -3.12796 -3.13658 -0.00082 -0.00320 3.13298 -3.13902 -0.00284 -0.00888 3.14079 3.13782 0.00430 -3.13981 0.00202 -0.00361 3.13822 0.00568 3.12106 3.13912 -0.02869 3.13166 -0.00030 -0.00176 -3.13371 -3.11494 0.05145 0.01065 -3.12885 -3.14046 0.00322 3.13340 -0.00443 0.00160 -3.13623 -0.04379 3.10156 0.01163 -3.13380 -3.13201 0.00574 3.13501 -0.00521 -0.00446 3.13850 3.13493 -0.00368 -0.00299 3.14157 0.00047 -3.13766 3.14059 0.00247 -3.13942 0.00244 0.00362 -3.13771 -0.00102 3.13710 3.13745 -0.00762 1.99773 -2.04544 -0.02672 -1.14084 1.09917 3.11789 0.00227 -3.13586 3.14039 0.00227 2.69734 -1.56805 0.50354 -0.47424 1.54355 -2.66804 2.66095 -1.61913 0.48662 -0.44957 1.55354 -2.62390 1.13906 -3.05101 -0.95142 -1.10502 0.98809 3.08768 -3.13915 -1.04604 1.05355 3.04476 -1.14434 0.94946 -0.99698 1.09710 -3.09229 1.04129 3.13538 -1.05401 3.14112 0.00235 -0.00020 -3.13897 -0.00440 3.13320 3.13998 -0.00560 0.00519 -3.13811 -3.13242 0.00746 -0.00117 3.14017 -3.14104 0.00031 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00008 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00011 -0.00013 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00006 -0.00012 0.00003 0.00009 0.00001 -0.00003 -0.00000 -0.00001 0.00004 -0.00000 0.00019 -0.00008 -0.00018 0.00009 0.00001 -0.00003 -0.00003 -0.00006 0.00008 -0.00011 -0.00004 0.00014 -0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00005 0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00008 -0.00002 0.00001 -0.00011 0.00004 -0.00008 0.00018 0.00000 0.00015 -0.00003 0.00004 0.00008 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00000 -0.00001 0.00002 0.00003 0.00015 0.00002 0.00014 0.00007 0.00008 0.00007 0.00009 -0.00030 -0.00041 -0.00003 0.00005 -0.00005 0.00004 -0.00005 -0.00005 -0.00003 -0.00004 0.00047 0.00020 -0.00024 0.00003 -0.00032 -0.00005 -0.00016 -0.00002 -0.00007 0.00007 0.00043 0.00013 0.00017 -0.00013 0.00008 0.00010 -0.00007 -0.00006 0.00001 -0.00001 0.00016 0.00014 -0.00016 -0.00022 0.00016 0.00010 0.00027 0.00024 0.00022 -0.00003 -0.00007 -0.00009 0.00003 0.00009 0.00002 0.00008 0.00070 0.00086 0.00066 0.00087 0.00103 0.00083 -0.00002 -0.00020 -0.00002 -0.00020 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-0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00006 -0.00012 0.00003 0.00009 0.00001 -0.00003 -0.00000 -0.00001 0.00004 -0.00000 0.00019 -0.00008 -0.00018 0.00009 0.00001 -0.00003 -0.00003 -0.00006 0.00008 -0.00011 -0.00004 0.00014 -0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00005 0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00008 -0.00002 0.00001 -0.00011 0.00004 -0.00008 0.00018 0.00000 0.00015 -0.00003 0.00004 0.00008 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00000 -0.00001 0.00002 0.00003 0.00015 0.00002 0.00014 0.00007 0.00008 0.00007 0.00009 -0.00030 -0.00041 -0.00003 0.00005 -0.00005 0.00004 -0.00005 -0.00005 -0.00003 -0.00004 0.00047 0.00020 -0.00024 0.00003 -0.00032 -0.00005 -0.00016 -0.00002 -0.00007 0.00007 0.00043 0.00013 0.00017 -0.00013 0.00008 0.00010 -0.00007 -0.00006 0.00001 -0.00001 0.00016 0.00014 -0.00016 -0.00022 0.00016 0.00010 0.00027 0.00024 0.00022 -0.00003 -0.00007 -0.00009 0.00003 0.00009 0.00002 0.00008 0.00070 0.00086 0.00066 0.00087 0.00103 0.00083 -0.00002 -0.00020 -0.00002 -0.00020 -0.00037 -0.00019 -0.00099 -0.00093 -0.00100 -0.00095 -0.00088 -0.00095 -0.00097 -0.00090 -0.00097 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00013 -0.00006 -0.00006 -0.00008 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00000 0.00005 0.00002 0.00003 -0.00000 2.68883 2.61573 2.97192 2.59249 2.04835 2.66524 2.04836 2.66168 2.70615 2.66081 2.69188 2.61613 2.67935 2.62960 2.55906 2.64903 2.66001 2.59582 2.67473 2.70083 2.65179 2.77570 2.59425 2.04665 2.04783 2.96870 2.98898 2.82747 2.82676 1.94119 2.06679 2.08056 2.06429 2.06624 2.08339 2.06632 2.05598 2.05643 2.05543 2.05751 2.05662 2.05558 2.04866 2.57520 2.04968 2.70066 2.70203 2.57066 2.04944 2.04892 2.01281 2.08805 2.18207 2.15345 2.06172 2.06793 2.09602 2.10232 2.08483 2.06633 2.15651 2.06033 2.08520 2.09061 2.10735 2.15235 2.05797 2.07258 2.06839 2.11820 2.09655 2.11552 2.06687 2.12033 2.09598 2.13465 2.05594 2.09259 2.07165 2.04853 2.16300 2.10900 2.04330 2.13088 2.10576 2.08711 2.09031 2.09138 2.09831 2.09349 2.08641 2.14525 2.05111 1.96351 1.96852 1.83412 1.96077 1.86645 1.85948 1.96054 1.87093 2.01206 1.84395 1.90263 1.86326 1.94936 1.86176 2.00199 1.84084 1.90142 1.90064 1.89864 1.89424 1.89038 1.92360 1.92323 1.93287 1.89292 1.89974 1.88893 1.92447 1.93070 1.92614 2.07266 2.11193 2.09859 2.08988 2.12528 2.06802 2.06372 2.06187 2.15758 2.11372 2.07337 2.09610 2.12162 2.06540 2.09616 -0.02200 3.13404 3.09623 -0.03091 0.00913 -3.10657 -3.10767 0.05981 0.36044 -2.74966 -2.80694 0.36615 0.01950 -3.12788 -3.13660 -0.00079 -0.00320 3.13301 -3.13906 -0.00286 -0.00892 3.14076 3.13777 0.00425 -3.13985 0.00202 -0.00363 3.13824 0.00571 3.12121 3.13914 -0.02854 3.13172 -0.00021 -0.00168 -3.13362 -3.11523 0.05103 0.01062 -3.12880 -3.14050 0.00326 3.13335 -0.00448 0.00157 -3.13626 -0.04332 3.10177 0.01140 -3.13376 -3.13234 0.00569 3.13485 -0.00523 -0.00454 3.13857 3.13536 -0.00356 -0.00283 3.14144 0.00055 -3.13757 3.14052 0.00241 -3.13941 0.00243 0.00378 -3.13757 -0.00118 3.13688 3.13761 -0.00753 1.99800 -2.04520 -0.02650 -1.14088 1.09911 3.11780 0.00230 -3.13577 3.14041 0.00234 2.69804 -1.56719 0.50420 -0.47337 1.54458 -2.66721 2.66093 -1.61932 0.48660 -0.44976 1.55317 -2.62409 1.13807 -3.05194 -0.95241 -1.10597 0.98721 3.08673 -3.14012 -1.04694 1.05258 3.04468 -1.14442 0.94935 -0.99709 1.09699 -3.09242 1.04123 3.13532 -1.05409 3.14111 0.00237 -0.00023 -3.13897 -0.00440 3.13321 3.14002 -0.00556 0.00517 -3.13811 -3.13244 0.00746 -0.00113 3.14019 -3.14101 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001766 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.738113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4229 1.3842 1.5727 1.3719 1.0839 1.4104 1.0839 1.4085 1.432 1.408 1.4245 1.3844 1.4179 1.3915 1.3542 1.4018 1.4076 1.3736 1.4154 1.4292 1.4033 1.4688 1.3728 1.083 1.0837 1.571 1.5817 1.4962 1.4959 1.0272 1.0937 1.101 1.0924 1.0934 1.1025 1.0935 1.088 1.0882 1.0877 1.0888 1.0883 1.0878 1.0841 1.3627 1.0846 1.4291 1.4299 1.3603 1.0845 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 21 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 25 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.3244 119.6303 125.0304 123.3843 118.1279 118.4828 120.0928 120.4542 119.4521 118.3923 123.5587 118.0484 119.473 119.7826 120.7428 123.3212 117.9132 118.7492 118.5096 121.3643 120.1238 121.2099 118.4236 121.4857 120.0906 122.3059 117.7962 119.8975 118.6964 117.3723 123.9313 120.8365 117.0724 122.0909 120.6513 119.5835 119.7649 119.8269 120.228 119.9448 119.5492 122.9121 117.5149 112.5005 112.7898 105.0875 112.3441 106.9371 106.5406 112.3198 107.2006 115.2928 105.6451 109.0117 106.7587 111.6913 106.6747 114.7011 105.4784 108.9451 108.8911 108.7847 108.5316 108.3115 110.2111 110.1925 110.748 108.4561 108.8467 108.2258 110.264 110.6209 110.3622 118.7541 121.0048 120.2411 119.7419 121.7697 118.4881 118.2429 118.1368 123.6199 121.1068 118.7952 120.0979 121.56 118.3382 120.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 1 1 1 21 21 21 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 21 25 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -1.2582 179.5669 177.4051 -1.7698 0.5224 -177.9873 -178.0586 3.4317 20.6411 -157.5438 -160.8345 20.9805 1.1152 -179.219 -179.7127 -0.0469 -0.1836 179.5066 -179.8527 -0.1626 -0.5087 179.9539 179.7838 0.2465 -179.8981 0.1157 -0.2069 179.8069 0.3256 178.8235 179.8584 -1.6437 179.4307 -0.0169 -0.1007 -179.5483 -178.4726 2.9477 0.6104 -179.27 -179.9349 0.1847 179.5305 -0.2537 0.0917 -179.6925 -2.509 177.7065 0.6666 -179.5532 -179.4512 0.3289 179.6228 -0.2987 -0.2556 179.8228 179.6184 -0.2111 -0.1715 179.999 0.0267 -179.7747 179.9428 0.1413 -179.8755 0.1398 0.2075 -179.7773 -0.0584 179.7423 179.7625 -0.4368 114.4617 -117.1948 -1.5308 -65.3655 62.9779 178.642 0.13 -179.6713 179.931 0.1298 154.5464 -89.8429 28.8508 -27.1717 88.439 -152.8672 152.4614 -92.7692 27.8813 -25.7582 89.0112 -150.3383 65.2635 -174.81 -54.5122 -63.3131 56.6134 176.9112 -179.8602 -59.9337 60.3641 174.4521 -65.5657 54.4 -57.123 62.8592 -177.175 59.6616 179.6438 -60.3905 179.9728 0.1347 -0.0117 -179.8498 -0.2522 179.5193 179.9077 -0.3208 0.2972 -179.8007 -179.4745 0.4276 -0.0672 179.9188 -179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.422880 0.000000 2.460666 1.371887 0.000000 2.862274 2.410718 1.410382 0.000000 2.457610 2.768490 2.421208 1.408499 0.000000 1.384190 2.371809 2.771980 2.432692 1.408040 0.000000 2.157249 1.083937 2.115495 3.385424 3.852390 3.354356 0.000000 3.437682 2.136455 1.083947 2.160442 3.404927 3.855858 2.438279 0.000000 3.749551 4.192961 3.728479 2.450758 1.424486 2.462182 5.276868 4.606088 0.000000 2.372070 3.642792 4.156139 3.688989 2.402976 1.384406 4.519786 5.240022 2.802322 0.000000 4.203874 5.022842 4.863744 3.733298 2.442849 2.821232 6.080375 5.834521 1.417853 2.414127 0.000000 3.625648 4.757865 4.989929 4.173480 2.765099 2.386088 5.721114 6.051583 2.422273 1.354216 1.401793 0.000000 5.609643 6.409414 6.150681 4.914626 3.746773 4.228082 7.474662 7.065033 2.465050 3.687478 1.407624 2.434138 0.000000 4.704833 5.961208 6.318195 5.546300 4.138192 3.620710 6.855188 7.390057 3.683443 2.335750 2.402395 1.373641 2.792363 0.000000 6.362448 7.356506 7.288863 6.148619 4.869654 5.034847 8.381552 8.262402 3.741919 4.143326 2.428594 2.790220 1.415395 2.402109 0.000000 5.993628 7.170984 7.361051 6.409773 5.026159 4.799730 8.118908 8.402826 4.209119 3.632664 2.791687 2.414989 2.422639 1.403268 1.372817 0.000000 7.436141 8.399784 8.265418 7.067760 5.845623 6.098049 9.435659 9.208335 4.624015 5.226175 3.410761 3.873250 2.165621 3.385105 1.083042 2.129282 0.000000 6.866618 8.107568 8.378202 7.470014 6.077114 5.749068 9.015534 9.431789 5.292644 4.496643 3.875326 3.393319 3.405302 2.162092 2.131703 1.083669 2.451415 0.000000 1.572708 2.590504 3.878619 4.433018 3.929068 2.624605 2.742660 4.726205 5.085366 2.936698 5.225999 4.286918 6.579027 5.017420 7.067466 6.409133 8.148193 7.109295 0.000000 4.789577 6.179491 6.824088 6.318192 4.957633 4.055062 6.912815 7.906924 4.845031 2.675901 3.725381 2.425051 4.260433 1.468828 3.761291 2.513296 4.639341 2.746513 4.622805 0.000000 2.716306 3.089030 4.451229 5.354042 5.158318 3.993860 2.661816 5.039172 6.428080 4.452831 6.698516 5.803555 8.067954 6.513581 8.583516 7.909841 9.663909 8.575593 1.570976 6.006387 0.000000 3.608836 4.144817 5.501573 6.337211 6.015753 4.761313 3.738883 6.106243 7.203063 4.967545 7.312141 6.280695 8.632899 6.799979 9.002776 8.196086 10.068670 8.751915 2.229179 6.079567 1.093714 0.000000 3.179712 3.304651 4.627915 5.652550 5.595155 4.508499 2.676834 5.089106 6.909003 5.064533 7.256546 6.410638 8.635885 7.150232 9.190279 8.541679 10.270476 9.215804 2.168655 6.655597 1.100976 1.748665 0.000000 2.897389 2.883030 4.137662 5.160708 5.172843 4.191128 2.301024 4.585073 6.495202 4.852249 6.925509 6.176217 8.308176 7.004951 8.936409 8.371486 10.012564 9.098574 2.264423 6.638023 1.092369 1.779855 1.760393 0.000000 2.771034 4.020042 5.197527 5.483077 4.656334 3.263267 4.272993 6.124607 5.516974 2.884576 5.260038 4.051259 6.463576 4.370828 6.649017 5.752580 7.692304 6.269943 1.581743 3.612559 2.695516 2.801554 3.145845 3.615744 0.000000 3.636228 4.721229 5.976351 6.404655 5.671368 4.294461 4.764315 6.821936 6.569066 3.962937 6.311502 5.086691 7.486062 5.287408 7.601471 6.633536 8.621548 7.051032 2.230675 4.362175 2.788658 2.615760 3.004522 3.843451 1.093409 0.000000 3.251189 4.571095 5.704402 5.876039 4.927517 3.538655 4.881995 6.668588 5.650113 2.883589 5.225364 3.921301 6.345565 4.037096 6.393603 5.396956 7.412595 5.827578 2.172125 3.102973 3.144903 3.014180 3.848298 3.921261 1.102482 1.747692 0.000000 2.963452 4.255000 5.258724 5.332741 4.379681 3.087191 4.684594 6.233501 5.065213 2.520984 4.694316 3.499242 5.821244 3.761920 5.963438 5.088061 6.984665 5.612601 2.267833 3.117867 3.602174 3.848711 3.899755 4.488800 1.093453 1.779750 1.786540 0.000000 5.644727 7.021228 7.710255 7.241556 5.908395 5.004971 7.694965 8.778779 5.777869 3.682646 4.647373 3.452237 5.037517 2.465425 4.378686 3.117889 5.113864 3.046882 5.341235 1.496247 6.526307 6.413791 7.320888 7.069921 4.375056 5.033751 3.540362 4.192988 0.000000 6.590760 7.951869 8.545511 7.949792 6.577800 5.820949 8.679758 9.618670 6.234290 4.473413 4.970725 3.952462 5.058769 2.744907 4.137416 2.877047 4.675256 2.466451 6.382750 2.114442 7.604280 7.499829 8.384477 8.140824 5.394663 6.032754 4.604901 5.105226 1.087983 0.000000 5.931140 7.326473 8.168984 7.863385 6.583625 5.520833 7.875321 9.222082 6.625184 4.252919 5.574758 4.287751 6.065025 3.387504 5.423348 4.123796 6.151926 3.962360 5.335626 2.111390 6.355771 6.072025 7.131206 6.976201 4.206297 4.657439 3.290163 4.174427 1.088215 1.784934 0.000000 5.317606 6.618720 7.254651 6.787824 5.511965 4.675759 7.302520 8.296818 5.418198 3.483182 4.410549 3.321435 4.883409 2.653531 4.422075 3.366051 5.199576 3.515858 5.144589 2.108179 6.261701 6.190757 7.156695 6.651971 4.469465 5.238028 3.564999 4.452578 1.087677 1.784290 1.790495 0.000000 5.664114 7.046853 7.734395 7.266330 5.934875 5.027762 7.720591 8.802669 5.804109 3.724282 4.668403 3.476618 5.047854 2.469250 4.373888 3.103310 5.100913 3.008950 5.332717 1.495859 6.689139 6.704931 7.164285 7.477511 4.044591 4.526930 3.754921 3.335901 2.485582 2.743835 2.686931 3.409633 0.000000 5.941975 7.343098 8.184395 7.879780 6.601547 5.534978 7.891974 9.237269 6.643768 4.283038 5.589440 4.304008 6.072817 3.389702 5.420944 4.115077 6.143908 3.938242 5.319483 2.110509 6.511247 6.364495 6.965653 7.372309 3.861539 4.109559 3.508184 3.326314 2.689827 3.068959 2.431058 3.663094 1.088785 0.000000 6.610827 7.978533 8.572280 7.978167 6.607428 5.845152 8.705923 9.645527 6.265314 4.512394 4.997036 3.979403 5.075954 2.753108 4.138462 2.866303 4.666730 2.422267 6.376738 2.115141 7.748658 7.756190 8.245148 8.507289 5.123276 5.604483 4.775383 4.410146 2.741140 2.549584 3.058490 3.727812 1.088317 1.786250 0.000000 5.353128 6.665244 7.297789 6.831332 5.558431 4.716486 7.349332 8.339390 5.462815 3.556536 4.444717 3.361671 4.897277 2.656403 4.409478 3.338934 5.173255 3.456095 5.131760 2.106813 6.548321 6.694959 6.886503 7.369065 3.911096 4.390961 3.921251 2.989217 3.409170 3.727992 3.662520 4.200580 1.087768 1.789667 1.786481 0.000000 6.441837 6.997848 6.465323 5.099252 4.229921 5.074963 8.081767 7.238168 2.805911 4.837736 2.423632 3.717529 1.429216 4.220035 2.510849 3.753381 2.758681 4.638104 7.602816 5.686967 9.040543 9.699485 9.566615 9.174807 7.670362 8.707198 7.621254 7.038725 6.430023 6.410846 7.469868 6.201433 6.442227 7.479426 6.430306 6.218593 0.000000 7.504904 8.081796 7.535937 6.159428 5.313997 6.130945 9.165698 8.285016 3.890014 5.800293 3.404573 4.596081 2.169942 4.866786 2.749933 4.113938 2.553762 4.821290 8.624213 6.325586 10.078609 10.706191 10.614566 10.228880 8.605046 9.627003 8.510874 7.938022 6.976549 6.798145 8.040821 6.798667 6.983624 8.047111 6.812472 6.806397 1.084106 0.000000 6.157947 6.443233 5.685842 4.276812 3.744169 4.882210 7.512259 6.321987 2.420918 5.025335 2.779565 4.181206 2.430263 5.021299 3.744387 4.852277 4.112515 5.824080 7.503096 6.439514 8.842826 9.613900 9.309539 8.859948 7.834896 8.881998 7.899867 7.274758 7.250232 7.389461 8.246364 6.918481 7.269303 8.260780 7.415595 6.948482 1.362729 2.126127 0.000000 7.067883 7.210006 6.310751 4.911370 4.616511 5.846657 8.253948 6.810053 3.396258 6.083273 3.864185 5.265769 3.413030 6.083563 4.628213 5.824148 4.818594 6.748362 8.469977 7.512725 9.762766 10.570938 10.200094 9.721888 8.871126 9.913589 8.959266 8.315023 8.298490 8.396561 9.307147 7.947195 8.317318 9.321693 8.422724 7.976565 2.121322 2.446819 1.084642 0.000000 4.912027 5.062264 4.258321 2.848561 2.455372 3.739027 6.119730 4.903181 1.391514 4.193799 2.434535 3.699131 2.851398 4.836005 4.265715 5.072341 4.917717 6.134442 6.348488 6.112983 7.608800 8.443115 8.039181 7.572729 6.876578 7.916024 7.034878 6.411566 6.999266 7.346486 7.904096 6.608247 7.023557 7.921766 7.376801 6.648671 2.439307 3.422157 1.429134 2.167393 0.000000 5.105434 4.847604 3.741303 2.437291 2.807579 4.215596 5.808647 4.099453 2.420203 5.033578 3.728298 4.841648 4.280629 6.088163 5.694119 6.455115 6.337069 7.527420 6.654628 7.261529 7.722298 8.656578 8.057993 7.541017 7.449814 8.445392 7.719250 7.088228 8.157750 8.601782 8.998300 7.704423 8.183239 9.016639 8.633025 7.747464 3.761975 4.643319 2.519874 2.748444 1.429859 0.000000 4.293156 3.743947 2.504569 1.432037 2.435462 3.727875 4.616205 2.746327 2.789564 4.838185 4.207324 5.019591 5.094240 6.368211 6.462054 6.997741 7.241207 8.080942 5.864500 7.342351 6.756267 7.748547 7.021187 6.494216 6.873085 7.807054 7.239168 6.645020 8.255747 8.851943 8.978887 7.776332 8.281264 8.996505 8.882254 7.820327 4.869168 5.836579 3.754246 4.101031 2.429974 1.360326 0.000000 6.167095 5.818892 4.624262 3.420725 3.892090 5.300112 6.730033 4.803318 3.397865 6.091228 4.600245 5.808747 4.915808 6.996856 6.321560 7.223673 6.829116 8.273488 7.723966 8.233647 8.754149 9.702831 9.064900 8.529084 8.531452 9.522520 8.799982 8.152281 9.107759 9.488344 9.984287 8.644897 9.133094 10.002927 9.519992 8.687197 4.110216 4.812254 2.753994 2.536992 2.171306 1.084519 2.122812 0.000000 4.928695 4.098030 2.735287 2.168025 3.411060 4.595284 4.787586 2.530094 3.873795 5.799013 5.291529 6.074199 6.155361 7.431652 7.533773 8.081699 8.290101 9.164788 6.469584 8.361355 7.173670 8.205710 7.350837 6.804580 7.610300 8.485563 8.031927 7.450030 9.264980 9.893422 9.952468 8.759649 9.290494 9.970002 9.923768 8.803696 5.838572 6.757184 4.638950 4.807014 3.414666 2.122621 1.084240 2.447976 0.000000 3.904782 5.319552 6.088278 5.753378 4.471615 3.370620 5.984473 7.160465 4.650512 2.073022 3.773562 2.372860 4.611410 1.999528 4.401190 3.303569 5.373506 3.711296 3.608808 1.027223 4.983074 5.076741 5.631188 5.639135 2.611326 3.428356 2.134001 2.223019 2.046815 2.942040 2.366375 2.365615 2.041493 2.357660 2.939040 2.358469 5.995206 6.761425 6.552977 7.637616 6.003802 7.008177 6.904488 8.034991 7.871501 0.000000 0.2630229 0.2589259 0.1348581 1 -1005.60183164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.13D-14 1.00D-09 XBig12= 1.86D+02 5.50D+00. AX will form 45 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.13D-14 1.00D-09 XBig12= 1.75D+01 4.66D-01. 138 vectors produced by pass 2 Test12= 5.13D-14 1.00D-09 XBig12= 5.36D-01 1.04D-01. 138 vectors produced by pass 3 Test12= 5.13D-14 1.00D-09 XBig12= 5.73D-03 8.30D-03. 138 vectors produced by pass 4 Test12= 5.13D-14 1.00D-09 XBig12= 4.90D-05 6.05D-04. 138 vectors produced by pass 5 Test12= 5.13D-14 1.00D-09 XBig12= 3.94D-07 5.00D-05. 136 vectors produced by pass 6 Test12= 5.13D-14 1.00D-09 XBig12= 2.75D-09 3.42D-06. 65 vectors produced by pass 7 Test12= 5.13D-14 1.00D-09 XBig12= 1.69D-11 3.43D-07. 3 vectors produced by pass 8 Test12= 5.13D-14 1.00D-09 XBig12= 1.07D-13 2.15D-08. 3 vectors produced by pass 9 Test12= 5.13D-14 1.00D-09 XBig12= 6.50D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.34D-15 Solved reduced A of dimension 1035 with 141 vectors. Isotropic polarizability for W= 0.000000 335.00 Bohr**3. 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1.10437 0.88483 0.22294 0.21954 0.19658 0.75849 0.52014 0.51367 0.48388 0.36343 0.20138 0.25739 0.26019 -0.09231 -0.01190 -0.02725 -0.12499 0.01166 0.01365 0.01171 0.01792 0.01887 1.10443 0.88464 0.21766 0.22275 0.19641 0.75803 0.50782 0.50770 0.46969 0.46114 0.21566 0.25995 0.26439 0.01576 0.08469 0.05142 0.01201 0.01096 0.01096 0.00761 0.01301 0.01541 1.10441 0.88466 0.22002 0.21956 0.19853 0.75632 0.50894 0.50631 0.47314 0.45389 0.26444 0.18249 0.28408 0.14383 0.08213 -0.01378 0.05292 0.00887 0.00975 0.00980 0.01566 0.01298 0.27088 0.49166 0.02280 -0.02725 0.00809 0.01136 0.00531 0.27090 0.49185 0.02342 -0.02399 0.01326 0.00455 0.00701 0.26046 0.37291 -0.00891 -0.14822 0.01489 0.01167 0.01430 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H 0.032018 -0.007835 -0.262513 0.102239 0.156706 -0.192013 0.251582 0.224769 -0.023374 0.039391 0.157167 -0.263784 0.499892 -0.134029 -0.471312 -0.499457 0.229731 0.228923 0.317629 0.130363 -0.731239 0.180611 0.211436 0.153745 -0.720307 0.209697 0.123248 0.159163 -0.379196 0.252532 0.240334 0.254779 -0.363026 0.244804 0.243675 0.254478 -0.460689 0.214298 -0.265324 0.223148 0.195785 -0.292109 -0.378984 0.217154 0.213007 0.482885 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 39 41 42 43 C C C C C C C O C C C C C C B N C C C C C C C C C 0.032018 0.243747 -0.037744 0.102239 0.156706 -0.192013 -0.023374 0.039391 0.157167 -0.263784 0.499892 -0.134029 -0.241581 -0.270534 0.317629 0.613248 -0.185447 -0.228198 0.368450 0.379931 -0.246391 -0.042176 0.195785 -0.074954 -0.165977 1.00000 367.532 48.073 363.772 84.434 -98.531 273.706 347.735 38.296 340.747 64.448 -75.306 270.646 0.0001 0.0004 0.0004 12.1113 14.7975 22.0560 52.2135 63.5927 83.2364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7424 63.5405 82.7171 90.3292 110.1120 115.1209 130.3425 136.8120 179.4760 201.1712 226.2292 243.5642 264.1105 273.1256 288.9061 293.8446 301.6931 305.0931 313.1806 355.4494 394.9548 409.4646 411.1437 429.2012 434.0382 443.8106 469.3396 484.1210 493.1485 502.9354 520.4860 564.0101 587.7716 590.3053 625.9195 631.6139 641.1608 661.7778 668.7312 686.7226 704.3769 715.8241 740.2823 777.3212 787.6664 788.7268 806.2927 824.9162 829.8567 855.7059 862.9667 868.4224 880.1699 881.8050 932.1869 942.1006 991.0946 996.2608 1006.2068 1009.5772 1018.1519 1019.8882 1025.1082 1079.3892 1087.1174 1128.0408 1129.8538 1168.3607 1170.6812 1180.5396 1185.2143 1192.6316 1216.8431 1219.4290 1239.5419 1251.9302 1254.1147 1269.2637 1279.0768 1309.5947 1323.6225 1332.9280 1341.8639 1380.2009 1393.2846 1410.5971 1444.5340 1449.2480 1453.0076 1458.7070 1463.8890 1466.5672 1468.5676 1478.5518 1485.4539 1488.1822 1492.9286 1493.9312 1499.3454 1503.3614 1512.0383 1517.2359 1521.4050 1545.2926 1557.3416 1580.8143 1660.6566 1674.6127 1683.0573 1696.5839 1723.4867 2997.4009 3012.4192 3087.6616 3089.9145 3094.7904 3100.4012 3129.4967 3131.0365 3193.1232 3194.4412 3198.5221 3200.5241 3201.9302 3205.7725 3208.8515 3209.3375 3210.4712 3211.2149 3214.6572 3223.6945 3403.7159 3.7155 3.7275 3.5201 4.0284 3.1398 3.0894 3.2950 1.2054 3.4697 3.4999 3.8429 4.8398 1.6335 1.8128 1.7207 2.4034 1.9604 4.6885 2.8251 1.2709 3.8714 3.6845 3.6557 3.8648 3.3164 3.6193 3.5872 4.0778 4.3339 3.6007 4.5303 3.9201 4.6665 4.5228 5.3366 4.4043 6.3348 3.7974 5.7514 3.0674 1.6186 3.9799 4.5776 3.5834 7.9881 5.4124 1.4712 3.1769 1.5155 3.9078 1.6183 1.3668 2.6152 1.7030 2.2485 3.7186 2.6909 1.5678 1.3234 1.3156 1.3379 3.6084 2.2145 2.0249 1.4419 3.3328 2.7157 1.7698 1.6732 1.3568 1.6078 1.8887 2.6645 1.6697 2.0728 2.2526 1.8321 1.6750 1.9280 2.7187 2.0252 1.5683 1.5616 5.3695 4.3127 3.7689 1.5388 1.0806 1.1281 1.9747 1.2186 2.5010 6.4910 2.5989 1.1723 1.1458 1.3845 1.9569 1.0744 1.3009 1.0574 1.1376 1.1238 3.3128 3.6040 4.4123 9.8419 6.3816 6.8198 8.2227 8.3446 1.0509 1.0486 1.0825 1.0797 1.0319 1.0318 1.1026 1.1014 1.0881 1.0881 1.0878 1.1085 1.1090 1.1076 1.1036 1.0963 1.0949 1.0964 1.0961 1.0968 1.0774 0.0059 0.0089 0.0142 0.0194 0.0224 0.0241 0.0330 0.0133 0.0658 0.0835 0.1159 0.1692 0.0671 0.0797 0.0846 0.1223 0.1051 0.2571 0.1633 0.0946 0.3558 0.3640 0.3641 0.4195 0.3681 0.4200 0.4656 0.5631 0.6210 0.5366 0.7231 0.7347 0.9499 0.9286 1.2318 1.0352 1.5343 0.9799 1.5154 0.8523 0.4732 1.2015 1.4780 1.2757 2.9200 1.9838 0.5635 1.2737 0.6149 1.6859 0.7100 0.6073 1.1937 0.7802 1.1512 1.9446 1.5573 0.9168 0.7895 0.7900 0.8172 2.2114 1.3711 1.3900 1.0040 2.4987 2.0426 1.4234 1.3511 1.1141 1.3307 1.5828 2.3245 1.4629 1.8764 2.0802 1.6978 1.5899 1.8584 2.7472 2.0905 1.6417 1.6567 6.0266 4.9326 4.4185 1.8918 1.3373 1.4033 2.4756 1.5387 3.1693 8.2480 3.3475 1.5241 1.4951 1.8182 2.5733 1.4230 1.7323 1.4244 1.5429 1.5326 4.6609 5.1499 6.4964 15.9915 10.5441 11.3821 13.9448 14.6040 5.5627 5.6063 6.0803 6.0734 5.8229 5.8436 6.3624 6.3619 6.5367 6.5420 6.5571 6.6900 6.6991 6.7064 6.6950 6.6530 6.6488 6.6612 6.6737 6.7158 7.3540 0.5823 3.6712 0.9802 0.8453 4.4914 5.7004 0.6840 3.1586 2.5589 1.5457 0.2940 0.8953 1.5441 1.1865 0.9844 3.0097 0.1728 0.1378 0.6999 1.2833 3.9100 0.6964 0.3143 0.7078 0.7310 7.3354 10.2848 3.5498 1.5746 0.5878 1.7805 8.2815 16.6979 23.9809 1.9297 7.8594 3.8938 2.3316 0.4378 5.3378 15.3055 2.8697 9.4902 1.4462 0.3223 3.9639 0.8043 9.9452 9.0976 6.0976 6.2810 0.9391 18.8738 109.9496 21.4986 24.1758 0.5670 0.5557 1.2284 0.4604 0.5637 13.4333 16.9988 30.7104 18.3607 21.4117 145.9031 48.6580 38.6774 28.6495 4.5713 3.0241 73.6435 7.0278 98.2394 83.5591 8.4869 36.2473 54.6477 115.9357 36.9006 184.6036 54.3604 94.0535 238.4013 82.1842 25.3818 1.2599 1.4801 12.8415 14.2232 37.6971 8.3168 1.9518 36.1135 1.1599 2.3781 18.8611 12.8305 11.3174 25.7272 17.9812 34.2810 51.0777 51.8079 8.1177 34.8699 62.1786 20.7091 165.3691 63.0732 20.4769 0.6186 14.4736 24.4028 5.9804 0.7436 20.9410 46.2526 0.2392 1.9162 0.8568 5.6200 1.7048 0.1089 1.7114 0.3133 5.5836 20.9883 18.0154 3.6703 221.0468 0.02 -0.01 -0.03 0.03 -0.03 -0.05 0.05 -0.06 -0.09 0.04 -0.05 -0.07 0.03 -0.03 -0.05 0.03 -0.03 -0.05 0.02 -0.03 -0.04 0.06 -0.07 -0.11 0.01 -0.01 -0.01 0.03 -0.03 -0.05 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.04 0.04 0.07 0.01 -0.01 -0.01 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