Gaussian 16 GINC-IRENE4947 PENASFRA me_xanthene_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=300 269.0203999999999 1 1 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:47nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3196;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8558,.6811;-.7439,.2741,1.6852;1.0333,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5145;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.376,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-5.3075,1.7399,.018; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_xanthene_prot.log nprocshared=128 mem=30GB chk=me_xanthene_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_xanthene_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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 47 32 33 34 36 37 38 40 41 42 44 45 46 1.4023 1.3879 1.6435 1.3923 1.0863 1.3933 1.0854 1.3926 1.0835 1.3913 1.5373 1.4027 1.5288 1.5459 1.532 1.3447 1.0929 1.0917 1.0928 1.093 1.094 1.0917 1.3895 1.3906 1.384 1.3961 1.0835 1.385 1.4705 1.3912 1.0831 1.0831 1.6294 1.6508 1.4926 1.4863 1.0544 1.0986 1.1 1.098 1.0984 1.0998 1.1023 1.0892 1.0891 1.0877 1.0887 1.089 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 47 43 47 47 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.3329 123.8983 121.5302 122.1935 118.861 118.8929 120.9064 119.8175 119.2237 119.5171 119.6761 120.8029 116.3387 125.4364 118.1755 127.1788 116.0391 116.5179 112.0754 109.3617 106.5084 109.0089 111.3434 108.452 112.954 110.6229 110.4156 111.6313 106.846 108.7403 108.4342 109.5979 110.392 111.4086 108.6684 108.0861 108.6151 115.5345 127.8836 116.5818 120.74 116.3309 122.8623 121.0363 120.1452 118.8178 120.2085 114.658 125.1185 121.3093 119.4917 119.1857 117.8853 121.6899 120.4078 113.5647 105.4605 111.3285 111.766 114.2217 106.566 111.7247 104.665 107.1824 111.492 112.1587 112.8457 106.1842 106.9566 106.7917 110.3296 112.4199 113.953 106.7416 105.3953 107.5192 108.7865 108.35 108.179 110.8842 110.7369 109.824 107.7611 109.5893 108.7369 110.0577 109.7185 110.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 47 47 47 23 23 23 39 39 39 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 47 39 43 47 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -3.5603 179.1089 163.858 -13.4729 8.6183 -177.5331 -159.1348 14.7138 39.8935 -82.2698 -153.6783 84.1584 -2.0276 -179.3755 175.3024 -2.0455 3.4722 -175.8058 -179.1643 1.5576 0.8461 -176.5409 -179.8841 2.7288 -7.4237 178.7533 170.1614 -3.6616 18.7382 -102.2637 140.7323 -158.6053 80.3928 -36.6112 -128.2666 46.2581 -179.9134 -61.8487 58.8534 -58.7081 59.3567 -179.9412 60.8978 178.9626 -60.3354 62.6211 -177.7194 -56.9532 -60.2255 59.434 -179.7997 178.3913 -61.9492 58.8171 38.502 -141.3898 160.9584 -18.9333 -79.1056 101.0027 -45.0218 132.0886 0.0612 -176.8554 179.9657 3.0491 179.7962 0.1043 -0.0946 -179.7865 178.8771 -2.4613 -4.0797 174.5819 -1.8509 179.4864 177.8451 -0.8177 1.9745 -179.5185 -176.5384 1.9686 89.5286 -142.3985 -24.2485 -91.8855 36.1874 154.3374 0.8893 -177.6377 179.556 1.0291 -179.3268 -60.393 60.2748 -60.4773 58.4565 179.1243 65.5803 -175.3963 -52.7391 -58.0124 61.011 -176.3318 64.4423 -174.9244 -55.9125 -64.9504 55.6829 174.6947 179.3928 -59.9739 59.038 168.5362 -71.7117 49.6701 -63.3699 56.3822 177.7641 50.7382 170.4903 -68.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00233 0.00246 0.00395 0.00465 0.00509 0.00578 0.01132 0.01278 0.01422 0.01539 0.01611 0.01777 0.01861 0.01975 0.02105 0.02126 0.02170 0.02179 0.02186 0.02186 0.02194 0.02249 0.02281 0.02322 0.02775 0.04255 0.04446 0.05154 0.05211 0.05255 0.05436 0.05466 0.05584 0.05617 0.05740 0.05758 0.06036 0.06044 0.06100 0.06154 0.06237 0.07090 0.07776 0.08193 0.09754 0.13344 0.13584 0.14747 0.15153 0.15561 0.15910 0.15941 0.15994 0.15996 0.15998 0.15999 0.16000 0.16001 0.16002 0.16008 0.16014 0.16022 0.16050 0.16095 0.16151 0.16166 0.16299 0.16626 0.17070 0.17666 0.18003 0.19459 0.20873 0.21513 0.22052 0.22150 0.22220 0.22931 0.23565 0.24146 0.24230 0.24373 0.24722 0.25102 0.26225 0.28007 0.28231 0.28526 0.29485 0.30508 0.33093 0.33472 0.33636 0.33679 0.33769 0.33879 0.34043 0.34351 0.34470 0.34483 0.34502 0.34611 0.34643 0.34660 0.34850 0.34995 0.35095 0.35180 0.35236 0.35307 0.35348 0.35419 0.35490 0.35625 0.35667 0.35683 0.35995 0.37425 0.39184 0.40596 0.40900 0.42455 0.43636 0.44845 0.45535 0.46252 0.46691 0.46894 0.47327 0.47416 0.48488 0.53003 0.54727 1.71828 -9.41080768e-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 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 2.64613 2.64178 2.97052 2.62132 2.04959 2.62064 2.04714 2.63670 2.04561 2.62853 2.89140 2.62760 2.89783 2.92286 2.87922 2.56866 2.06170 2.06051 2.06421 2.06481 2.06616 2.06544 2.62525 2.63321 2.62735 2.62711 2.04525 2.61051 2.77590 2.62229 2.04535 2.04707 2.96580 2.98838 2.82664 2.82169 1.94199 2.06750 2.08018 2.06377 2.06858 2.08219 2.06684 2.05640 2.05811 2.05574 2.05661 2.05568 2.05501 2.02720 2.06875 2.18562 2.12030 2.08053 2.08213 2.09133 2.09983 2.09190 2.11892 2.07356 2.09039 2.03562 2.13496 2.10969 2.17175 2.02293 2.08765 1.94890 1.88706 1.89846 1.90871 1.93959 1.87907 2.06091 1.93540 1.93495 1.94512 1.85153 1.89769 1.89618 1.91866 1.92511 1.94081 1.89736 1.88817 1.89272 2.06787 2.17019 2.04209 2.14835 2.02111 2.11359 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0.00081 0.00087 0.00081 0.00035 0.00028 0.00028 0.00025 0.00019 0.00018 0.00014 0.00021 0.00018 0.00001 0.00008 0.00005 0.00009 0.00016 0.00013 0.00001 -0.00001 0.00002 0.00006 0.00005 0.00008 0.00006 0.00005 0.00007 2.64615 2.64178 2.97048 2.62132 2.04959 2.62064 2.04714 2.63673 2.04561 2.62852 2.89144 2.62756 2.89786 2.92285 2.87920 2.56864 2.06171 2.06050 2.06420 2.06482 2.06615 2.06545 2.62524 2.63320 2.62739 2.62709 2.04527 2.61055 2.77593 2.62229 2.04535 2.04706 2.96581 2.98827 2.82669 2.82172 1.94200 2.06749 2.08017 2.06378 2.06860 2.08221 2.06680 2.05641 2.05809 2.05574 2.05664 2.05565 2.05501 2.02722 2.06874 2.18561 2.12029 2.08056 2.08211 2.09133 2.09984 2.09190 2.11895 2.07353 2.09038 2.03559 2.13494 2.10973 2.17176 2.02287 2.08770 1.94892 1.88710 1.89851 1.90876 1.93947 1.87904 2.06099 1.93544 1.93498 1.94510 1.85152 1.89767 1.89617 1.91868 1.92510 1.94080 1.89737 1.88818 1.89271 2.06796 2.17012 2.04208 2.14835 2.02109 2.11361 2.12854 2.08626 2.06824 2.12044 2.02669 2.13601 2.10112 2.09305 2.08901 2.06037 2.11735 2.10544 2.08763 2.13619 2.05664 1.96129 1.98269 1.82176 1.95979 1.86365 1.86199 1.96257 1.86996 2.00575 1.84059 1.90818 1.86635 1.93158 1.89470 1.99814 1.82338 1.88745 1.92064 1.89451 1.89306 1.89089 1.92955 1.92560 1.92916 1.88605 1.90651 1.89425 1.92240 1.92717 1.92667 -0.04601 3.11875 3.03770 -0.08073 0.01133 -3.08548 -3.06800 0.11837 0.59375 -2.46683 -2.61146 0.61115 0.04180 -3.11647 -3.12298 0.00193 -0.00078 3.11379 -3.12577 -0.01120 -0.03193 3.02818 3.13694 -0.08614 0.02669 3.12194 -3.03468 0.06058 0.59392 -1.50672 2.74065 -2.63255 1.55000 -0.48582 -2.76651 0.41757 -3.12756 -1.07554 1.03894 -1.03965 1.01237 3.12685 1.03240 3.08442 -1.08429 1.06820 -3.12292 -1.02241 -1.05739 1.03468 3.13519 3.11658 -1.07454 1.02598 0.48533 -2.74242 2.63773 -0.59003 -1.55563 1.49980 -0.41913 2.73994 -0.06900 3.05421 -3.13076 -0.00755 -3.04007 0.08316 0.01653 3.13976 3.11418 -0.01698 -0.01031 -3.14147 -0.00788 3.12910 -3.13129 0.00569 0.01906 -3.12863 -3.13362 0.00187 1.82072 -2.21346 -0.19214 -1.31034 0.93867 2.95999 -0.01008 3.13756 3.13612 0.00058 2.66855 -1.60022 0.47056 -0.55040 1.46402 -2.74839 2.43185 -1.85981 0.29355 -0.63009 1.36144 -2.76839 1.14996 -3.03597 -0.94128 -1.11093 0.98633 3.08102 3.13732 -1.04861 1.04607 2.96480 -1.22691 0.87461 -1.06862 1.02285 3.12437 0.96732 3.05879 -1.12288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001507 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.029783e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 47 32 33 34 36 37 38 40 41 42 44 45 46 1.4003 1.398 1.5719 1.3871 1.0846 1.3868 1.0833 1.3953 1.0825 1.391 1.5301 1.3905 1.5335 1.5467 1.5236 1.3593 1.091 1.0904 1.0923 1.0927 1.0934 1.093 1.3892 1.3934 1.3903 1.3902 1.0823 1.3814 1.4689 1.3877 1.0824 1.0833 1.5694 1.5814 1.4958 1.4932 1.0277 1.0941 1.1008 1.0921 1.0946 1.1018 1.0937 1.0882 1.0891 1.0878 1.0883 1.0878 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 47 43 47 47 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.1502 118.5307 125.2267 121.4844 119.2054 119.2971 119.8246 120.3117 119.8569 121.4053 118.8062 119.7705 116.6327 122.3241 120.8763 124.4318 115.9055 119.6138 111.6635 108.1205 108.7739 109.3613 111.1305 107.6627 118.0814 110.8904 110.8646 111.4472 106.0849 108.7296 108.6429 109.9308 110.3004 111.2002 108.711 108.1841 108.4451 118.4804 124.3426 117.0033 123.0911 115.8011 121.1 121.9552 119.5335 118.5031 121.4939 116.1209 122.3824 120.3851 119.9241 119.6903 118.0504 121.3149 120.6337 119.6165 122.3921 117.8348 112.3764 113.5948 104.3813 112.2842 106.778 106.6898 112.4434 107.1375 114.9276 105.4584 109.3289 106.9358 110.669 108.5627 114.4854 104.4743 108.1412 110.0415 108.5441 108.4576 108.3412 110.5568 110.3314 110.5369 108.0633 109.2331 108.5328 110.1463 110.419 110.3894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 47 47 47 23 23 23 39 39 39 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 47 39 43 47 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 -2.643 178.6841 174.0455 -4.6274 0.6534 -176.7859 -175.7848 6.7759 34.0244 -141.3276 -149.6149 35.0331 2.3962 -178.5544 -178.9321 0.1173 -0.037 178.4164 -179.0908 -0.6373 -1.8397 173.5003 179.7215 -4.9385 1.5331 178.8836 -173.8789 3.4716 33.9934 -86.3592 156.9982 -150.8605 88.7869 -27.8557 -158.4858 23.9436 -179.1767 -61.606 59.5445 -59.5536 58.0171 179.1676 59.1704 176.7411 -62.1084 61.2019 -178.9325 -58.5798 -60.5805 59.285 179.6378 178.5623 -61.5721 58.7806 27.8286 -157.1138 151.1529 -33.7894 -89.1068 85.9509 -24.0321 156.9706 -3.957 174.9887 -179.3777 -0.432 -174.1775 4.7691 0.9469 179.8935 178.4268 -0.9768 -0.5921 -179.9957 -0.4505 179.2802 -179.4076 0.3231 1.0939 -179.2563 -179.5401 0.1096 104.3161 -126.8322 -11.0137 -75.0817 53.77 169.5884 -0.5791 179.7687 179.6896 0.0374 152.8561 -91.7303 26.9202 -31.5817 83.8319 -157.5176 139.3149 -106.5753 16.8033 -36.1158 77.9939 -158.6275 65.8798 -173.9603 -53.9417 -63.6522 56.5077 176.5263 179.7499 -60.0902 59.9284 169.8704 -70.2965 50.1101 -61.2309 58.6022 179.0088 55.4199 175.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 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 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 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 1 No pseudopotential on this center. 42 1 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. 47 1 No pseudopotential on this center. 47 47 47 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 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:47nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3197;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8557,.6811;-.7439,.2741,1.6852;1.0332,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5144;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.3759,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-5.3075,1.7399,.018; 0.000000 1.402331 0.000000 2.446563 1.392339 0.000000 2.855456 2.423388 1.393314 0.000000 2.489099 2.795586 2.406782 1.392602 0.000000 1.387871 2.331187 2.696627 2.365225 1.391291 0.000000 2.148762 1.086300 2.140153 3.395889 3.880763 3.329572 0.000000 3.421724 2.149340 1.085417 2.143864 3.386776 3.781873 2.457173 0.000000 3.937821 3.398860 2.147143 1.083522 2.158413 3.364452 4.277150 2.459826 0.000000 3.840495 4.325437 3.859292 2.604858 1.537328 2.513743 5.409585 4.742876 2.857453 0.000000 2.367088 3.610839 4.099247 3.634669 2.376146 1.402738 4.503701 5.184411 4.527770 2.746554 0.000000 4.980000 5.148850 4.334435 2.961830 2.543074 3.796476 6.193742 4.973898 2.651890 1.528807 4.220019 0.000000 5.904391 6.188308 5.418440 4.040544 3.492566 4.638710 7.245552 6.060028 3.699201 2.169967 4.804874 1.092926 0.000000 5.257319 5.192449 4.170793 2.810020 2.808591 4.178758 6.200336 4.640721 2.187119 2.166465 4.810022 1.091739 1.754411 0.000000 5.008120 5.073606 4.248000 3.005374 2.803872 3.986544 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0.00718 0.26963 0.46917 -0.02517 0.00868 0.01022 0.00428 0.00730 0.25921 0.37005 0.00671 -0.17546 0.01689 0.01216 0.01348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H H 0.148584 -0.001954 -0.634968 -0.471679 0.469007 0.071111 0.246582 0.260668 0.174197 0.021810 -0.048453 -0.592692 0.174017 0.183552 0.215335 -0.775928 0.200982 0.197200 0.207983 0.116208 -0.069909 -0.044728 0.507719 -0.547158 0.186328 -0.794414 0.281064 0.209611 0.329022 0.082680 -0.790073 0.165937 0.201094 0.174942 -0.799920 0.218937 0.127735 0.181617 -0.425081 0.264482 0.248531 0.253745 -0.357896 0.255236 0.226091 0.255890 0.496957 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.430902 -0.403272 -0.394424 -0.373766 -0.352078 -0.030596 -0.021926 -0.008202 -0.004715 0.009546 1.496844 1.236649 1.234990 1.180311 1.539541 1.104101 1.319964 1.228790 0.364638 0.213174 8.897227396249D+02 -25.1026 12.5137 -4.6557 28.4325 37.6500 -72.7363 -116.2050 -55.7143 33.2788 -19.8068 88.0805 -22.3059 -65.7746 -55.7143 33.2788 -19.8068 182.7068 -841.7237 76.8064 239.5996 -18.5177 -169.8465 348.8333 -329.2202 -60.8131 103.3502 -4632.5952 -8295.1965 -1848.9685 1260.1631 366.5578 2803.1064 422.7358 -787.3459 837.3263 -2647.3355 -1802.8768 -1694.9484 -258.5341 117.1871 916.0912 0 -893.6908319 6.712E-9 7.194E-6 65.4856654,-16.5838955,-48.90177,-41.4222479,24.7419841,-14.7258892 C01 [X(C19H25B1N1O1)] -3.3974077 -0.6015594 -1.2214496 -0.000010527 0.000001886 0.000000879 0.000000157 -0.000006897 0.000009459 0.000003313 -0.000003125 -0.000010240 0.000007728 -0.000008319 0.000007698 -0.000009353 -0.000012235 -0.000010856 0.000002752 -0.000000775 -0.000006614 0.000004728 -0.000003471 -0.000005259 0.000000574 -0.000001761 -0.000001852 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Gaussian 16 GINC-IRENE4947 PENASFRA me_xanthene_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 0 269.0203999999999 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me_xanthene_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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 47 32 33 34 36 37 38 40 41 42 44 45 46 1.4003 1.398 1.5719 1.3871 1.0846 1.3868 1.0833 1.3953 1.0825 1.391 1.5301 1.3905 1.5335 1.5467 1.5236 1.3593 1.091 1.0904 1.0923 1.0927 1.0934 1.093 1.3892 1.3934 1.3903 1.3902 1.0823 1.3814 1.4689 1.3877 1.0824 1.0833 1.5694 1.5814 1.4958 1.4932 1.0277 1.0941 1.1008 1.0921 1.0946 1.1018 1.0937 1.0882 1.0891 1.0878 1.0883 1.0878 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 47 43 47 47 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.1502 118.5307 125.2267 121.4844 119.2054 119.2971 119.8246 120.3117 119.8569 121.4053 118.8062 119.7705 116.6327 122.3241 120.8763 124.4318 115.9055 119.6138 111.6635 108.1205 108.7739 109.3613 111.1305 107.6627 118.0814 110.8904 110.8646 111.4472 106.0849 108.7296 108.6429 109.9308 110.3004 111.2002 108.711 108.1841 108.4451 118.4804 124.3426 117.0033 123.0911 115.8011 121.1 121.9552 119.5335 118.5031 121.4939 116.1209 122.3824 120.3851 119.9241 119.6903 118.0504 121.3149 120.6337 119.6165 122.3921 117.8348 112.3764 113.5948 104.3813 112.2842 106.778 106.6898 112.4434 107.1375 114.9276 105.4584 109.3289 106.9358 110.669 108.5627 114.4854 104.4743 108.1412 110.0415 108.5441 108.4576 108.3412 110.5568 110.3314 110.5369 108.0633 109.2331 108.5328 110.1463 110.419 110.3894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 47 47 47 23 23 23 39 39 39 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 47 39 43 47 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -2.643 178.6841 174.0455 -4.6274 0.6534 -176.7859 -175.7848 6.7759 34.0244 -141.3276 -149.6149 35.0331 2.3962 -178.5544 -178.9321 0.1173 -0.037 178.4164 -179.0908 -0.6373 -1.8397 173.5003 179.7215 -4.9385 1.5331 178.8836 -173.8789 3.4716 33.9934 -86.3592 156.9982 -150.8605 88.7869 -27.8557 -158.4858 23.9436 -179.1767 -61.606 59.5445 -59.5536 58.0171 179.1676 59.1704 176.7411 -62.1084 61.2019 -178.9325 -58.5798 -60.5805 59.285 179.6378 178.5623 -61.5721 58.7806 27.8286 -157.1138 151.1529 -33.7894 -89.1068 85.9509 -24.0321 156.9706 -3.957 174.9887 -179.3777 -0.432 -174.1775 4.7691 0.9469 179.8935 178.4268 -0.9768 -0.5921 -179.9957 -0.4505 179.2802 -179.4076 0.3231 1.0939 -179.2563 -179.5401 0.1096 104.3161 -126.8322 -11.0137 -75.0817 53.77 169.5884 -0.5791 179.7687 179.6896 0.0374 152.8561 -91.7303 26.9202 -31.5817 83.8319 -157.5176 139.3149 -106.5753 16.8033 -36.1158 77.9939 -158.6275 65.8798 -173.9603 -53.9417 -63.6522 56.5077 176.5263 179.7499 -60.0902 59.9284 169.8704 -70.2965 50.1101 -61.2309 58.6022 179.0088 55.4199 175.2529 -64.3405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00065 0.00182 0.00309 0.00390 0.00420 0.00498 0.00906 0.01046 0.01311 0.01536 0.01588 0.01664 0.01756 0.01808 0.01924 0.01991 0.02037 0.02165 0.02402 0.02440 0.02491 0.02631 0.02807 0.02921 0.02959 0.03740 0.03973 0.04400 0.04427 0.04465 0.04536 0.04564 0.04669 0.04780 0.04815 0.04916 0.04968 0.05115 0.05246 0.05425 0.05556 0.05661 0.06922 0.07250 0.09345 0.09913 0.10313 0.10868 0.10977 0.11081 0.11283 0.11459 0.11953 0.12002 0.12144 0.12250 0.12508 0.12552 0.12662 0.13120 0.13343 0.13891 0.13943 0.14624 0.15099 0.15149 0.15956 0.16112 0.16967 0.17576 0.17871 0.17906 0.18772 0.19075 0.19104 0.19308 0.19493 0.19743 0.19870 0.20916 0.21808 0.22446 0.22853 0.24315 0.25438 0.25534 0.26346 0.27787 0.27925 0.28884 0.29271 0.30630 0.31817 0.32457 0.32729 0.32928 0.33729 0.33908 0.33986 0.34005 0.34047 0.34279 0.34326 0.34449 0.34479 0.34518 0.34614 0.35019 0.35202 0.35416 0.35550 0.35599 0.35738 0.35969 0.36116 0.36288 0.36380 0.36512 0.36837 0.37091 0.37231 0.38985 0.39835 0.40812 0.41959 0.43702 0.46045 0.47389 0.47618 0.48407 0.50549 0.51991 0.53512 1.68475 Angle between quadratic step and forces= 84.46 degrees. 1 2 3 0.00315674 0.00000443 0.00000000 0.00000303 0.00000036 0.00000036 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 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 2.64613 2.64178 2.97052 2.62132 2.04959 2.62064 2.04714 2.63670 2.04561 2.62853 2.89140 2.62760 2.89783 2.92286 2.87922 2.56866 2.06170 2.06051 2.06421 2.06481 2.06616 2.06544 2.62525 2.63321 2.62735 2.62711 2.04525 2.61051 2.77590 2.62229 2.04535 2.04707 2.96580 2.98838 2.82664 2.82169 1.94199 2.06750 2.08018 2.06377 2.06858 2.08219 2.06684 2.05640 2.05811 2.05574 2.05661 2.05568 2.05501 2.02720 2.06875 2.18562 2.12030 2.08053 2.08213 2.09133 2.09983 2.09190 2.11892 2.07356 2.09039 2.03562 2.13496 2.10969 2.17175 2.02293 2.08765 1.94890 1.88706 1.89846 1.90871 1.93959 1.87907 2.06091 1.93540 1.93495 1.94512 1.85153 1.89769 1.89618 1.91866 1.92511 1.94081 1.89736 1.88817 1.89272 2.06787 2.17019 2.04209 2.14835 2.02111 2.11359 2.12852 2.08625 2.06827 2.12047 2.02669 2.13598 2.10112 2.09307 2.08899 2.06037 2.11734 2.10546 2.08770 2.13615 2.05661 1.96134 1.98260 1.82180 1.95973 1.86363 1.86209 1.96251 1.86990 2.00587 1.84060 1.90815 1.86638 1.93154 1.89478 1.99815 1.82342 1.88742 1.92059 1.89445 1.89294 1.89091 1.92958 1.92565 1.92923 1.88606 1.90648 1.89425 1.92242 1.92718 1.92666 -0.04613 3.11863 3.03767 -0.08076 0.01140 -3.08550 -3.06802 0.11826 0.59384 -2.46663 -2.61127 0.61144 0.04182 -3.11636 -3.12295 0.00205 -0.00065 3.11395 -3.12572 -0.01112 -0.03211 3.02815 3.13673 -0.08619 0.02676 3.12211 -3.03476 0.06059 0.59330 -1.50725 2.74013 -2.63301 1.54962 -0.48617 -2.76610 0.41789 -3.12722 -1.07523 1.03925 -1.03941 1.01259 3.12707 1.03272 3.08471 -1.08400 1.06818 -3.12296 -1.02241 -1.05733 1.03472 3.13527 3.11650 -1.07464 1.02591 0.48570 -2.74215 2.63812 -0.58974 -1.55521 1.50013 -0.41944 2.73965 -0.06906 3.05413 -3.13073 -0.00754 -3.03997 0.08324 0.01653 3.13973 3.11414 -0.01705 -0.01033 -3.14152 -0.00786 3.12903 -3.13125 0.00564 0.01909 -3.12861 -3.13357 0.00191 1.82066 -2.21364 -0.19223 -1.31042 0.93846 2.95988 -0.01011 3.13756 3.13618 0.00065 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5.714977 6.930598 6.492531 4.691579 2.021783 5.998743 6.487258 6.775145 6.022537 5.288452 6.126828 5.828112 4.719201 3.745692 2.359669 4.531411 1.990916 4.358759 5.592337 3.272262 5.337611 3.699139 3.324473 1.027656 4.656793 4.728600 5.339892 5.298843 2.418711 3.315306 2.009408 2.077669 2.044729 2.938700 2.364212 2.360793 2.041327 2.324274 2.940605 2.388902 0.000000 0.3536754 0.2922564 0.1754938 1 -893.690831874 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.53D-14 1.00D-09 XBig12= 1.23D+02 3.49D+00. AX will form 46 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.53D-14 1.00D-09 XBig12= 1.04D+01 3.71D-01. 141 vectors produced by pass 2 Test12= 4.53D-14 1.00D-09 XBig12= 2.41D-01 7.09D-02. 141 vectors produced by pass 3 Test12= 4.53D-14 1.00D-09 XBig12= 2.43D-03 5.69D-03. 141 vectors produced by pass 4 Test12= 4.53D-14 1.00D-09 XBig12= 2.08D-05 3.67D-04. 141 vectors produced by pass 5 Test12= 4.53D-14 1.00D-09 XBig12= 1.33D-07 2.53D-05. 135 vectors produced by pass 6 Test12= 4.53D-14 1.00D-09 XBig12= 7.86D-10 1.91D-06. 46 vectors produced by pass 7 Test12= 4.53D-14 1.00D-09 XBig12= 4.11D-12 1.19D-07. 3 vectors produced by pass 8 Test12= 4.53D-14 1.00D-09 XBig12= 2.27D-14 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1030 with 144 vectors. Isotropic polarizability for W= 0.000000 270.09 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88474 0.23416 0.22308 0.18163 0.74963 0.54058 0.52270 0.45271 0.45915 0.22269 0.18557 0.33557 -0.05845 -0.07608 -0.18084 0.01660 0.00737 0.00895 0.00945 0.01324 0.01458 1.10446 0.88465 0.23521 0.22103 0.17811 0.75883 0.52898 0.50669 0.44176 0.46560 0.17120 0.28237 0.32960 -0.16928 -0.13506 0.16071 -0.02369 0.00482 0.01219 0.00795 0.01785 0.01798 1.10438 0.88468 0.23186 0.22523 0.18414 0.75393 0.52267 0.51331 0.45657 0.44840 0.24785 0.19219 0.32078 0.27495 0.04207 0.16290 0.01077 0.00675 0.00760 0.00952 0.01957 0.01482 1.10442 0.88465 0.23144 0.22569 0.18093 0.75768 0.52240 0.51276 0.44795 0.46413 0.19679 0.25896 0.31276 -0.03846 0.07433 0.21530 0.06124 0.00756 0.01071 0.00669 0.01437 0.01937 1.10438 0.88475 0.23518 0.21650 0.18614 0.75244 0.52950 0.50473 0.46547 0.38305 0.20276 0.17511 0.33369 -0.28036 -0.10558 -0.12704 0.00288 0.00628 0.01289 0.00939 0.01680 0.02203 1.10461 0.88453 0.17667 0.24583 0.19412 0.76254 0.43964 0.54585 0.47974 0.45478 -0.00276 0.20808 0.31601 0.07857 0.00455 0.05671 -0.13458 0.01211 0.02175 0.01254 0.03692 0.03070 0.27283 0.48481 0.02507 -0.05387 0.00518 0.01168 0.00772 0.27166 0.49169 0.01399 -0.06271 0.01402 0.00457 0.00611 0.27263 0.48987 0.04324 -0.00549 0.00918 0.01052 0.00585 1.10446 0.88499 0.20514 0.20556 0.20775 0.72703 0.50417 0.50971 0.51321 0.52744 0.27483 0.27223 0.29605 -0.37776 0.04105 0.08269 -0.08397 0.01299 0.01929 0.01921 0.01738 0.01476 1.08447 0.90861 0.30030 0.34751 0.32857 0.98292 0.65513 0.72866 0.69884 0.87636 0.45750 0.55193 0.51148 -0.10660 -0.11929 -0.09549 -0.07764 0.00325 0.00236 0.00341 0.00406 0.00212 1.10426 0.88495 0.21364 0.21751 0.21577 0.73167 0.50542 0.51347 0.50968 0.50014 0.29562 0.32616 0.30536 0.20738 -0.02385 0.07426 -0.03270 0.00469 0.01171 0.01143 0.00827 0.00784 0.27214 0.48116 0.05246 -0.00273 0.00581 0.01112 0.00602 0.27203 0.47882 0.04690 -0.00430 0.01034 0.00572 0.00695 0.27083 0.47616 0.02224 -0.00637 0.00513 0.00734 0.00934 1.10432 0.88482 0.22006 0.21239 0.20975 0.73821 0.51796 0.50281 0.50041 0.47878 0.34286 0.29272 0.26779 0.32270 0.04275 0.04862 0.04468 0.00466 0.01391 0.01031 0.00780 0.00764 0.27089 0.47594 0.03000 0.00007 0.01003 0.00488 0.00720 0.27107 0.47870 0.03183 -0.00084 0.00597 0.01082 0.00525 0.27148 0.48236 0.03766 -0.02152 0.00865 0.00586 0.00753 1.10440 0.88470 0.21521 0.21251 0.20912 0.75643 0.50760 0.49652 0.49410 0.37947 0.22809 0.22244 0.26051 -0.12397 0.01396 -0.08552 0.03890 0.01243 0.01528 0.01146 0.01439 0.01573 1.10449 0.88460 0.23084 0.21124 0.18602 0.75950 0.52626 0.49692 0.46187 0.39799 0.17738 0.16399 0.12703 -0.03456 0.04938 0.07694 0.13119 0.02662 0.01994 0.02474 0.02644 0.02109 1.10442 0.88464 0.22290 0.21167 0.20315 0.75714 0.51015 0.49413 0.48055 0.47189 0.21963 0.27875 0.25347 -0.28962 0.04353 0.08869 0.05143 0.01191 0.01215 0.00872 0.01080 0.01463 1.10436 0.88465 0.22040 0.19486 0.22404 0.74716 0.50933 0.47765 0.52326 0.39822 0.19883 0.14419 0.29364 -0.36850 -0.11736 0.11055 -0.13607 0.01445 0.01590 0.01444 0.01821 0.02005 1.10439 0.88471 0.22273 0.21296 0.20412 0.75416 0.51099 0.49750 0.48575 0.44618 0.20074 0.25540 0.30854 0.27879 0.01555 0.00431 0.10205 0.00804 0.01162 0.01046 0.01383 0.01434 0.27175 0.48760 0.03619 -0.00742 0.00800 0.01173 0.00583 1.10437 0.88463 0.22261 0.21692 0.20359 0.75271 0.50922 0.50271 0.48323 0.46292 0.27172 0.22900 0.25591 0.47967 0.12525 -0.00560 0.03745 0.01187 0.00954 0.01121 0.01368 0.01182 0.27095 0.48816 0.00109 -0.06617 0.00560 0.00873 0.01058 0.27017 0.48729 0.02028 -0.01290 0.01323 0.00509 0.00723 1.13283 0.85396 0.12907 0.15134 0.17070 0.66506 0.27959 0.32499 0.36183 0.32355 0.06110 0.04845 0.02621 0.01097 -0.00729 -0.01573 0.03733 0.02577 0.02380 0.02523 0.01974 0.02247 1.09541 0.89597 0.26442 0.25885 0.26228 0.85783 0.61448 0.60750 0.61272 0.67431 0.41073 0.38288 0.39850 -0.47267 -0.02534 0.04553 -0.00463 0.00576 0.00940 0.00829 0.00647 0.00864 1.10419 0.88492 0.21174 0.21831 0.22273 0.72232 0.50231 0.51777 0.52710 0.52441 0.37885 0.37884 0.33662 0.24578 0.01460 -0.03059 -0.00021 0.00514 0.00701 0.00752 0.00220 0.00849 0.26749 0.47944 0.04785 0.01516 0.01045 0.00726 0.00640 0.26171 0.48042 0.01824 0.01373 0.00807 0.01011 0.00663 0.26902 0.47380 0.04976 0.00862 0.00647 0.00719 0.01019 1.10423 0.88487 0.21715 0.21517 0.21743 0.72421 0.51646 0.50828 0.51154 0.53642 0.37248 0.41289 0.35191 0.18924 -0.03656 0.08105 -0.03798 0.00948 0.00528 0.00475 0.00886 0.00274 0.26630 0.47134 0.02503 -0.00559 0.00578 0.01304 0.00517 0.26421 0.49267 0.03473 0.05556 0.01209 0.00596 0.00704 0.27067 0.48308 0.05371 -0.01325 0.00592 0.00622 0.01203 1.10440 0.88476 0.19292 0.23171 0.21096 0.74304 0.47341 0.54573 0.50676 0.53369 0.20920 0.34113 0.27091 0.09501 -0.00493 0.04752 -0.01634 0.00481 0.01830 0.01194 0.00854 0.01162 0.27035 0.46562 -0.01350 -0.00871 0.00835 0.00719 0.00620 0.27001 0.46951 0.00125 -0.01111 0.00559 0.01051 0.00571 0.26948 0.47041 -0.02126 0.00582 0.00417 0.00812 0.00952 1.10439 0.88479 0.23140 0.20622 0.19891 0.74153 0.54528 0.49803 0.48495 0.54000 0.33549 0.25790 0.22582 0.07761 0.01567 -0.01299 -0.03238 0.00547 0.01444 0.01785 0.00870 0.00880 0.27019 0.46585 -0.00784 -0.00515 0.00586 0.01110 0.00476 0.27076 0.46535 0.00514 0.01072 0.00956 0.00520 0.00718 0.26963 0.46917 -0.02517 0.00868 0.01022 0.00428 0.00730 0.25921 0.37005 0.00671 -0.17546 0.01689 0.01216 0.01348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H H 0.148584 -0.001954 -0.634968 -0.471679 0.469007 0.071111 0.246582 0.260668 0.174197 0.021810 -0.048453 -0.592692 0.174017 0.183552 0.215335 -0.775928 0.200982 0.197200 0.207983 0.116208 -0.069909 -0.044728 0.507719 -0.547158 0.186328 -0.794414 0.281064 0.209611 0.329022 0.082680 -0.790073 0.165937 0.201094 0.174942 -0.799920 0.218936 0.127735 0.181617 -0.425082 0.264482 0.248531 0.253745 -0.357896 0.255236 0.226091 0.255890 0.496957 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 43 C C C C C C C O C C C C C C C C B N C C C C 0.148584 0.244628 -0.374300 -0.297481 0.469007 0.071111 0.021810 -0.048453 -0.019788 -0.169763 0.116208 -0.069909 0.141600 0.507719 -0.266094 -0.584802 0.329022 0.579637 -0.248100 -0.271631 0.341675 0.379321 1.00000 296.355 21.260 285.950 43.202 -53.837 227.967 278.645 17.452 266.841 26.385 -39.189 228.114 -13.5503 -0.0003 0.0005 0.0006 9.7995 16.3495 30.3752 49.4015 56.6261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6521 48.9357 56.4048 92.6295 99.7326 131.4693 149.8749 161.3594 163.1873 184.7824 189.8094 239.3611 248.7669 266.5615 276.6425 285.4712 291.9882 303.7620 317.0040 319.4560 335.2045 347.2406 348.2702 366.1896 383.3672 416.8160 420.0171 454.2719 472.8974 487.4083 527.0746 539.1405 552.5620 564.8258 589.0059 608.7607 626.9991 648.8984 687.9548 723.4507 729.7348 770.1331 775.9311 795.5087 819.9221 822.8461 836.2976 853.4791 862.2859 887.6217 905.9975 935.2454 951.5329 956.3154 957.9095 963.1663 1000.6308 1013.4792 1018.4129 1034.9525 1038.6637 1079.8926 1090.6824 1113.4643 1119.9145 1140.5041 1163.0191 1173.7780 1187.5008 1195.3363 1203.2763 1218.3806 1224.7121 1240.1314 1263.9951 1279.8516 1286.9463 1297.4180 1321.5887 1323.1784 1327.4257 1331.6143 1340.9631 1348.2917 1405.0958 1430.4120 1435.2442 1444.2619 1451.4801 1468.9258 1470.4779 1475.6151 1478.5470 1486.1000 1489.4808 1494.4013 1499.2075 1502.1727 1515.8202 1517.2717 1521.0952 1522.7354 1526.7179 1538.1875 1548.7754 1560.8867 1645.6490 1666.5825 1684.5509 1703.0927 3018.0708 3024.2962 3043.1682 3064.3134 3088.0445 3089.1630 3092.2701 3103.5053 3123.0572 3126.8479 3131.8757 3132.1356 3143.0279 3148.5167 3192.7485 3195.9166 3201.9279 3206.7663 3210.8748 3212.6892 3215.6763 3227.0530 3228.2748 3236.8650 3401.6818 3.6466 2.1389 2.7839 1.9316 2.1015 3.6181 3.4285 2.8985 2.1349 2.5546 3.7042 1.4120 4.1764 2.4930 1.5825 1.7069 1.4808 2.7922 2.4206 2.7458 1.3028 1.3357 2.4196 1.9154 3.7326 3.0804 3.0190 3.4496 3.1274 2.8740 3.8889 4.2189 3.5208 3.7528 4.6047 4.6892 3.5057 4.1218 6.5142 3.2203 1.5129 1.9693 2.2299 2.9155 1.9454 2.4228 4.1111 1.5023 2.8834 2.1751 5.9788 2.0717 1.5866 1.4497 1.9635 1.5009 2.2930 1.3545 1.3449 1.3277 2.1209 2.4502 1.2909 2.3619 2.1585 2.3523 2.0552 2.6477 2.2600 1.4208 1.7178 1.5325 1.6519 2.2579 2.8420 1.8556 2.2511 2.6703 2.3526 2.6755 1.5511 2.7541 1.7202 4.1718 1.2178 1.2302 1.4011 1.0663 1.3329 1.7039 1.1532 1.1147 1.0435 1.1378 1.0569 1.2113 1.2150 1.1312 1.1470 1.5996 1.2297 1.2673 1.4362 1.2313 2.3203 1.0874 5.4495 7.4124 7.5161 7.1104 1.0461 1.0395 1.0341 1.0370 1.0773 1.0429 1.0852 1.0305 1.1016 1.1037 1.1031 1.1024 1.1016 1.1026 1.1086 1.0881 1.1089 1.1075 1.1044 1.0922 1.0908 1.0932 1.0951 1.0959 1.0759 0.0011 0.0030 0.0052 0.0098 0.0123 0.0368 0.0454 0.0445 0.0335 0.0514 0.0786 0.0477 0.1523 0.1044 0.0714 0.0820 0.0744 0.1518 0.1433 0.1651 0.0862 0.0949 0.1729 0.1513 0.3232 0.3153 0.3138 0.4194 0.4121 0.4023 0.6365 0.7225 0.6334 0.7054 0.9412 1.0239 0.8120 1.0226 1.8165 0.9930 0.4747 0.6882 0.7910 1.0871 0.7705 0.9665 1.6941 0.6447 1.2632 1.0097 2.8915 1.0676 0.8464 0.7811 1.0615 0.8204 1.3527 0.8197 0.8218 0.8379 1.3481 1.6835 0.9048 1.7253 1.5951 1.8028 1.6378 2.1493 1.8777 1.1961 1.4654 1.3403 1.4599 2.0460 2.6752 1.7908 2.1967 2.6484 2.4210 2.7599 1.6103 2.8773 1.8225 4.4683 1.4166 1.4830 1.7005 1.3104 1.6545 2.1662 1.4692 1.4301 1.3441 1.4805 1.3815 1.5938 1.6090 1.5039 1.5528 2.1696 1.6764 1.7314 1.9724 1.7165 3.2793 1.5609 8.6952 12.1300 12.5663 12.1513 5.6142 5.6015 5.6426 5.7374 6.0527 5.8635 6.1138 5.8477 6.3305 6.3577 6.3752 6.3717 6.4114 6.4399 6.6583 6.5482 6.6982 6.7099 6.7086 6.6419 6.6454 6.7075 6.7245 6.7649 7.3354 0.3012 0.6679 0.5282 3.4286 2.9941 0.5423 0.5584 0.3723 2.5598 0.7948 5.8372 0.0465 2.2934 3.0666 0.0909 0.8352 0.1716 0.8355 0.3637 0.3442 0.6384 0.2151 1.2238 0.0541 1.2687 0.5706 3.0028 10.8884 3.9919 13.5391 2.9116 6.9629 3.4002 2.6069 2.3992 2.4285 2.6572 1.1973 1.2096 3.3094 9.6171 24.0405 55.8135 7.4171 20.4321 14.1443 12.4222 0.1756 1.1013 6.5895 45.0414 15.3093 4.0260 0.9967 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