Gaussian 16 GINC-IRENE4934 PENASFRA tbu_quinoline_h2 ES64L-G16RevC.02 15-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 228.99959999999987 0 1 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;s16;/rC:.3801,1.9123,-.4499;.2815,.5728,-.1403;1.5239,-.1084,.0278;2.7795,.5285,-.1199;2.8056,1.9057,-.443;1.6219,2.5743,-.5995;-.5218,2.4985,-.5846;3.9379,-.2597,.0703;3.7585,2.4105,-.5592;1.6283,3.6311,-.8437;3.8231,-1.5881,.3887;2.5363,-2.143,.5228;4.9152,.1998,-.0378;4.6948,-2.2117,.5398;2.4004,-3.189,.7778;1.4526,-1.4268,.3483;-1.1187,-.2219,.0567;-1.8708,-.5203,-1.3811;-.9228,-1.3324,-2.2847;.0235,-.8085,-2.4537;-.6904,-2.31,-1.8476;-1.3812,-1.5119,-3.2655;-3.1696,-1.3271,-1.2359;-3.9485,-.7544,-.7252;-3.5621,-1.5998,-2.2243;-3.0123,-2.2551,-.6759;-2.2102,.7798,-2.1339;-2.7564,.5469,-3.0571;-2.8383,1.4517,-1.5427;-1.3086,1.3265,-2.4221;-1.9057,.198,1.4485;-2.8021,-.9254,2.0018;-3.2438,-.6206,2.9594;-3.6235,-1.1794,1.3314;-2.2275,-1.8404,2.1861;-.8783,.5149,2.5524;-.1997,-.3301,2.7198;-.2656,1.3857,2.3049;-1.3848,.7222,3.5037;-2.7832,1.4434,1.2411;-3.6008,1.249,.5413;-3.2326,1.7578,2.1923;-2.2083,2.2927,.859;-.7437,-1.3051,.3368;.5567,-1.8587,.4531; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_quinoline_h2.log nprocshared=128 mem=30GB chk=tbu_quinoline_h2.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 tbu_quinoline_h2 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 45 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3783 1.4152 1.0841 1.4268 1.6221 1.4156 1.3587 1.4148 1.4139 1.3684 1.0846 1.0846 1.3709 1.0853 1.4077 1.0824 1.0852 1.3107 1.0 1.6498 1.6531 1.18 1.541 1.5359 1.5402 1.0948 1.0959 1.0974 1.0934 1.0979 1.0953 1.0976 1.0934 1.0931 1.5401 1.541 1.5375 1.0977 1.0903 1.096 1.0966 1.0932 1.0975 1.0937 1.098 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 45 45 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 122.7599 119.6034 117.6365 115.3526 124.4123 120.2272 123.0393 116.446 120.5142 118.5612 117.5077 123.9309 119.0662 119.5854 121.3482 121.2189 118.9959 119.7852 120.183 119.2366 120.5804 118.7262 121.5464 119.7272 121.1143 121.8565 117.0292 121.2112 119.3944 119.3944 112.1009 112.8802 101.782 124.2389 100.703 100.6424 109.0215 113.462 111.9488 107.3843 107.0829 107.6544 111.7196 111.5142 110.6926 107.7676 107.5441 107.4015 111.8012 110.3468 111.8365 107.214 107.8951 107.5339 109.9741 112.3946 111.6737 107.4154 107.1467 108.0047 113.2197 109.7517 111.3412 106.3009 107.89 108.0924 110.1852 112.8036 111.3624 107.3294 107.2225 107.6914 111.3172 112.0468 110.6156 107.5447 107.3882 107.7233 111.6503 110.4085 112.0812 107.4107 107.8924 107.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 45 12 45 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 45 3 45 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 0.3076 179.2853 -179.4923 -0.5147 0.0636 -179.9839 179.8672 -0.1802 -0.4905 179.2772 -179.5144 0.2533 74.8335 -71.3158 -178.3408 -106.2358 107.6149 0.5899 0.3007 -179.8561 -179.4578 0.3854 179.9106 -0.0894 -0.3154 179.6846 0.0945 179.9534 -179.7379 0.121 -0.1731 179.8981 179.661 -0.2678 -0.2734 179.7745 179.8703 -0.0818 -0.1042 -179.9594 179.8237 -0.0316 -179.7494 0.1915 0.1085 -179.9505 0.0207 -179.9793 179.9639 -0.0361 57.8033 177.4169 -60.4865 -160.5702 -40.9567 81.14 -49.7164 69.8971 -168.0062 -152.3799 -33.7885 85.8514 66.2504 -175.1583 -55.5184 -44.6334 73.9579 -166.4022 -57.9018 62.7688 -177.7243 178.7842 -60.5451 58.9618 63.4009 -175.9284 -56.4216 67.5724 -173.1997 -53.5461 -171.8845 -52.6566 66.9971 -56.8811 62.3467 -177.9996 -176.95 -57.3332 64.2341 63.6138 -176.7694 -55.2021 -51.5891 68.0277 -170.405 176.045 -64.0323 57.1944 55.475 175.3977 -63.3756 -60.2718 59.6509 -179.1224 -56.441 64.0332 -175.7513 66.3417 -173.184 -52.9685 -178.0482 -57.5739 62.6416 65.2662 -175.3156 -55.9149 -59.5476 59.8707 179.2714 -174.1138 -54.6955 64.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00233 0.00244 0.00261 0.00285 0.00398 0.00507 0.00749 0.01235 0.01508 0.01839 0.01926 0.01963 0.01978 0.02109 0.02134 0.02176 0.02181 0.02253 0.02257 0.02319 0.02433 0.02511 0.02884 0.03608 0.04057 0.04834 0.05052 0.05173 0.05241 0.05267 0.05288 0.05328 0.05364 0.05401 0.05414 0.05437 0.05451 0.05471 0.05495 0.05636 0.05950 0.06169 0.06787 0.07179 0.12729 0.13993 0.14967 0.15058 0.15516 0.15712 0.15899 0.15937 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16041 0.16062 0.16073 0.16157 0.16333 0.16431 0.18188 0.19059 0.21462 0.21994 0.22121 0.22407 0.23338 0.23471 0.24053 0.24961 0.27158 0.27410 0.27916 0.28394 0.28470 0.28767 0.29159 0.29431 0.32247 0.32801 0.33911 0.33923 0.33940 0.33963 0.33969 0.34014 0.34051 0.34125 0.34142 0.34228 0.34277 0.34418 0.34474 0.34511 0.34713 0.34885 0.35261 0.35361 0.35370 0.35442 0.35448 0.35712 0.36280 0.38100 0.38580 0.41393 0.41999 0.42321 0.43027 0.44239 0.47961 0.48121 0.50143 0.52161 0.56212 0.61583 -8.59492924e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.61483 2.67163 2.04757 2.68478 3.10712 2.68322 2.58256 2.66996 2.66396 2.58674 2.04830 2.04953 2.60160 2.05043 2.63462 2.04271 2.04455 2.49296 1.96264 3.15571 3.15893 2.37687 2.91123 2.90179 2.90793 2.07209 2.07200 2.07695 2.06686 2.07805 2.06960 2.07728 2.06592 2.06819 2.91056 2.91096 2.90491 2.07817 2.06231 2.06983 2.07375 2.06773 2.07706 2.06716 2.07805 2.06863 2.16331 2.07132 2.04856 1.97591 2.18039 2.12677 2.17930 2.05944 2.04445 2.06081 2.06480 2.15758 2.06958 2.08903 2.12458 2.11744 2.07671 2.08904 2.11477 2.07487 2.09355 2.07070 2.12534 2.08714 2.14991 2.09207 2.04120 2.17955 1.94332 2.16027 1.89638 1.94354 1.88867 2.12019 1.80713 1.78781 1.89432 1.95144 2.00472 1.86521 1.86346 1.87790 1.95088 1.93965 1.94184 1.88365 1.86977 1.87451 1.95123 1.93396 1.94345 1.87012 1.88079 1.88097 1.92925 1.95965 1.95020 1.87380 1.86551 1.88113 1.93403 1.91134 2.00985 1.84888 1.87248 1.87965 1.93256 1.96402 1.93553 1.87340 1.87922 1.87556 1.93791 1.95806 1.93830 1.87598 1.87458 1.87530 1.94830 1.93326 1.96219 1.87148 1.87762 1.86647 0.00218 -3.12374 -3.13916 0.01811 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-0.00001 -0.00001 -0.00005 -0.00002 -0.00005 -0.00009 -0.00006 0.00001 -0.00003 -0.00000 -0.00009 -0.00011 -0.00012 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00012 0.00005 0.00007 0.00006 0.00009 0.00012 0.00010 0.00008 0.00011 0.00009 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00015 -0.00014 -0.00017 -0.00019 -0.00017 -0.00020 -0.00016 -0.00014 -0.00017 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 2.61483 2.67163 2.04757 2.68477 3.10712 2.68323 2.58257 2.66995 2.66396 2.58674 2.04830 2.04954 2.60161 2.05043 2.63460 2.04270 2.04455 2.49297 1.96259 3.15575 3.15891 2.37686 2.91121 2.90181 2.90795 2.07209 2.07200 2.07695 2.06686 2.07805 2.06960 2.07729 2.06592 2.06819 2.91057 2.91096 2.90494 2.07817 2.06233 2.06983 2.07375 2.06773 2.07706 2.06716 2.07805 2.06863 2.16331 2.07130 2.04857 1.97591 2.18036 2.12681 2.17930 2.05946 2.04442 2.06080 2.06480 2.15758 2.06958 2.08903 2.12458 2.11744 2.07671 2.08903 2.11478 2.07486 2.09354 2.07070 2.12534 2.08714 2.14991 2.09206 2.04121 2.17958 1.94335 2.16021 1.89635 1.94354 1.88866 2.12018 1.80715 1.78785 1.89434 1.95140 2.00475 1.86518 1.86345 1.87793 1.95088 1.93966 1.94183 1.88366 1.86977 1.87450 1.95123 1.93398 1.94345 1.87012 1.88079 1.88096 1.92928 1.95964 1.95019 1.87380 1.86551 1.88112 1.93401 1.91130 2.00990 1.84890 1.87249 1.87963 1.93255 1.96402 1.93555 1.87340 1.87922 1.87555 1.93791 1.95807 1.93828 1.87598 1.87459 1.87531 1.94831 1.93328 1.96220 1.87149 1.87760 1.86646 0.00223 -3.12356 -3.13917 0.01823 0.00357 -3.14089 -3.13822 0.00052 -0.00757 3.13736 3.11877 -0.01949 1.30786 -1.07214 -3.02418 -1.81663 2.08655 0.13451 0.00704 -3.13191 -3.13786 0.00638 3.13148 -0.01996 -0.00704 3.12470 -0.00069 -3.14136 3.13811 -0.00256 -0.00096 3.14038 -3.13976 0.00159 -0.00429 3.14019 3.13636 -0.00235 -0.00431 3.14035 3.13754 -0.00099 -3.13516 0.00406 0.00344 -3.14053 0.00179 -3.12877 3.14115 0.01059 1.08717 3.14023 -0.99659 -2.90791 -0.85485 1.29152 -0.91774 1.13533 -3.00149 -2.68409 -0.65074 1.47004 1.33109 -2.91874 -0.79797 -0.66895 1.36441 -2.79800 -1.05915 1.04657 3.13453 3.11678 -1.06069 1.02727 1.11111 -3.06636 -0.97840 1.20694 -2.99138 -0.89798 -3.00577 -0.92091 1.17250 -1.00986 1.07500 -3.11478 -3.09465 -1.00273 1.11330 1.08766 -3.10360 -0.98757 -0.90940 1.18252 -2.98464 3.07109 -1.11547 0.98601 0.99957 3.09620 -1.08550 -1.00454 1.09208 -3.08962 -0.91400 1.18561 -2.99857 1.17248 -3.01110 -0.91209 -3.11148 -1.01188 1.08714 1.10759 -3.09141 -1.00435 -1.05427 1.02992 3.11698 -3.03776 -0.95357 1.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000772 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.995537e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 45 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3837 1.4138 1.0835 1.4207 1.6442 1.4199 1.3666 1.4129 1.4097 1.3688 1.0839 1.0846 1.3767 1.085 1.3942 1.081 1.0819 1.3192 1.0386 1.6699 1.6716 1.2578 1.5406 1.5356 1.5388 1.0965 1.0965 1.0991 1.0937 1.0997 1.0952 1.0993 1.0932 1.0944 1.5402 1.5404 1.5372 1.0997 1.0913 1.0953 1.0974 1.0942 1.0991 1.0939 1.0997 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 45 45 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 123.9487 118.6776 117.3737 113.2114 124.9272 121.8552 124.8645 117.9971 117.1381 118.0755 118.3042 123.6201 118.5781 119.6925 121.7294 121.3201 118.9866 119.6931 121.1675 118.8811 119.9514 118.6424 121.7727 119.5846 123.1806 119.8669 116.9523 124.8792 111.3441 123.7741 108.6547 111.3565 108.2129 121.4779 103.5412 102.4338 108.5365 111.8091 114.8621 106.8689 106.7684 107.5958 111.7769 111.134 111.2595 107.925 107.1297 107.4013 111.7972 110.8079 111.3512 107.1502 107.7616 107.7718 110.5376 112.2796 111.7385 107.3609 106.8857 107.7809 110.8119 109.5115 115.1562 105.933 107.2852 107.6958 110.7273 112.5299 110.898 107.338 107.6714 107.4616 111.0342 112.1887 111.0561 107.4857 107.4055 107.447 111.6295 110.7679 112.4253 107.2282 107.5798 106.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 45 12 45 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 45 3 45 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 0.1249 -178.9773 -179.8604 1.0374 0.2051 -179.9575 -179.8094 0.028 -0.4294 179.7606 178.7039 -1.1061 74.9401 -61.4263 -173.2677 -104.0884 119.5452 7.7038 0.4003 -179.4477 -179.7882 0.3637 179.4232 -1.1401 -0.4017 179.0351 -0.0392 -179.9864 179.8002 -0.147 -0.0539 179.9304 -179.8929 0.0915 -0.2449 179.9188 179.7012 -0.1351 -0.2476 179.9271 179.7682 -0.0571 -179.6335 0.2336 0.1957 -179.9372 0.1008 -179.2681 179.976 0.6071 62.2906 179.925 -57.0989 -166.6085 -48.9741 74.002 -52.5831 65.0514 -171.9726 -153.782 -37.2784 84.234 76.268 -167.2284 -45.716 -38.3229 78.1807 -160.3069 -60.6875 59.9598 179.5922 178.5729 -60.7798 58.8526 63.6569 -175.6958 -56.0633 69.1561 -171.3902 -51.4471 -172.2138 -52.7602 67.183 -57.8557 61.5979 -178.4589 -177.302 -57.4446 63.7968 62.3291 -177.8135 -56.5721 -52.096 67.7614 -170.9972 175.9612 -63.9108 56.4953 57.2695 177.3976 -62.1964 -57.5583 62.5697 -177.0242 -52.3695 67.9292 -171.8064 67.1794 -172.522 -52.2576 -178.2742 -57.9756 62.2888 63.4603 -177.1252 -57.5459 -60.4046 59.0099 178.5891 -174.0492 -54.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 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 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 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 0 228.99959999999987 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3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 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 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 1 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|2 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|3 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|4 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88455 0.23043 0.23847 0.16560 0.75767 0.52468 0.52857 0.41898 0.47821 0.23256 0.21602 0.35715 -0.26878 0.18422 -0.06421 0.00806 0.00433 0.00591 0.00777 0.01611 0.02529 1.10462 0.88444 0.23655 0.23353 0.15044 0.76418 0.54687 0.52687 0.38257 0.50349 0.19871 0.21635 0.32976 -0.29549 0.02637 -0.19942 -0.09055 0.00448 0.00870 0.00897 0.01858 0.01769 1.10449 0.88464 0.25034 0.20538 0.17360 0.76689 0.56060 0.48057 0.44791 0.39887 0.12764 0.07478 0.33481 0.11182 0.21038 0.37060 0.20188 0.00658 0.01215 0.01491 0.03603 0.02435 1.10436 0.88478 0.23059 0.23707 0.17346 0.75698 0.52780 0.53754 0.45215 0.40345 0.16977 0.23755 0.35734 -0.26284 0.19802 -0.17009 -0.12323 0.00530 0.00805 0.01271 0.02164 0.02501 1.10437 0.88467 0.23888 0.22718 0.17593 0.75159 0.52862 0.51922 0.44567 0.46275 0.23370 0.16114 0.36633 0.07327 0.04924 -0.12592 0.04433 0.00412 0.00678 0.00824 0.02011 0.01830 1.10445 0.88462 0.24081 0.23152 0.16393 0.75783 0.53531 0.52308 0.42055 0.45877 0.14735 0.25412 0.35240 0.09862 0.11701 0.07317 0.02088 0.00380 0.01191 0.00428 0.02274 0.01656 0.27446 0.47967 0.04181 -0.05906 0.01264 0.00675 0.00539 1.10453 0.88456 0.23636 0.24084 0.15273 0.76834 0.53609 0.53687 0.39543 0.45651 0.21886 0.15721 0.31480 -0.65145 0.09097 -0.05304 0.03418 0.00433 0.00581 0.01103 0.01813 0.02118 0.27118 0.49166 0.02871 -0.04248 0.01194 0.00686 0.00623 0.27211 0.49302 0.01970 -0.05922 0.00421 0.01435 0.00571 1.10433 0.88468 0.23183 0.23666 0.17778 0.74778 0.52346 0.52960 0.45442 0.48663 0.24124 0.18983 0.36765 0.55006 0.08376 0.09116 -0.00324 0.00425 0.00585 0.00725 0.01560 0.02163 1.10450 0.88457 0.23251 0.23604 0.16429 0.76546 0.51503 0.52835 0.41938 0.46434 0.08557 0.19584 0.30656 -0.35726 -0.02761 0.09470 0.02370 0.00531 0.01880 0.00656 0.02675 0.02422 0.27048 0.48773 0.00714 -0.05725 0.01310 0.00637 0.00482 0.27006 0.48571 -0.00098 -0.04676 0.01179 0.00749 0.00584 0.26994 0.48485 -0.01091 -0.05639 0.00335 0.01526 0.00533 1.09529 0.89579 0.27514 0.26539 0.26280 0.85966 0.62254 0.60472 0.60366 0.65474 0.30716 0.31691 0.51323 -0.33519 -0.14013 -0.03858 -0.07958 0.00273 0.00368 0.00630 0.01126 0.01001 1.13205 0.85476 0.15558 0.15222 0.17433 0.58559 0.35701 0.34590 0.38365 0.21363 0.11150 0.13276 0.11963 0.22793 0.31625 0.49496 0.18943 0.02898 0.02239 0.01655 0.01745 0.02100 1.10448 0.88511 0.20041 0.19554 0.21965 0.72418 0.48727 0.48180 0.52783 0.52719 0.26919 0.25012 0.35057 -0.32701 -0.02561 -0.09715 0.04744 0.01086 0.01259 0.01544 0.01323 0.01680 1.10435 0.88485 0.21407 0.21283 0.21210 0.73805 0.50544 0.50286 0.50213 0.48752 0.31289 0.32197 0.32913 0.13165 -0.02109 0.01872 0.03050 0.01326 0.00757 0.00794 0.01067 0.00878 0.27336 0.47967 0.07752 -0.02426 0.01064 0.00655 0.00497 0.27314 0.48330 0.07496 -0.03348 0.00493 0.01066 0.00625 0.27224 0.47961 0.07686 -0.00081 0.00586 0.00488 0.01088 1.10433 0.88487 0.21249 0.21357 0.21435 0.73701 0.50495 0.50501 0.50414 0.47936 0.27694 0.32357 0.34957 0.15946 0.01486 0.00253 0.01582 0.00745 0.01126 0.01015 0.00931 0.00985 0.27383 0.47960 0.08135 -0.00664 0.00851 0.00724 0.00681 0.27254 0.48187 0.08364 -0.00049 0.00541 0.00517 0.01107 0.27313 0.47811 0.06816 -0.00837 0.00474 0.01002 0.00711 1.10432 0.88486 0.21480 0.21468 0.21171 0.73569 0.50514 0.50825 0.50169 0.48517 0.34575 0.28569 0.33650 0.10015 0.01690 -0.00022 0.01504 0.00960 0.01002 0.00923 0.00539 0.01336 0.27227 0.48038 0.08061 -0.01088 0.00649 0.00485 0.01032 0.27379 0.47547 0.07974 0.00235 0.00756 0.00767 0.00742 0.27365 0.47887 0.07374 0.00006 0.01084 0.00641 0.00526 1.10448 0.88514 0.20250 0.19829 0.21439 0.72365 0.49270 0.48669 0.51911 0.53529 0.28456 0.26106 0.32959 -0.31289 -0.03734 -0.12760 0.08614 0.01159 0.01573 0.01185 0.01035 0.01892 1.10434 0.88486 0.21397 0.21352 0.21267 0.73800 0.50606 0.50523 0.50220 0.48000 0.31352 0.29631 0.33349 0.13575 0.01670 -0.01339 -0.00152 0.00673 0.01480 0.00751 0.00663 0.01213 0.27264 0.48269 0.08974 0.00038 0.00639 0.00539 0.00987 0.27424 0.47719 0.08358 0.02151 0.00866 0.00550 0.00893 0.27307 0.48152 0.07502 -0.01080 0.00713 0.00956 0.00527 1.10434 0.88486 0.21477 0.21354 0.21105 0.73786 0.50666 0.50389 0.50095 0.48168 0.30831 0.34238 0.30890 0.17419 0.00201 0.01417 0.04831 0.01259 0.01140 0.00576 0.00280 0.01574 0.27283 0.48456 0.07675 -0.03548 0.00757 0.00918 0.00500 0.27361 0.47919 0.06467 0.00857 0.00731 0.00969 0.00540 0.27247 0.48064 0.07654 -0.00803 0.00657 0.00519 0.00985 1.10433 0.88484 0.21289 0.21259 0.21477 0.73689 0.50358 0.50438 0.50500 0.47959 0.32107 0.28789 0.34506 0.00907 0.02813 0.00948 0.01317 0.00548 0.01480 0.00903 0.00724 0.01151 0.27371 0.47799 0.08093 -0.02708 0.00867 0.00520 0.00866 0.27226 0.48064 0.08391 -0.01418 0.00626 0.00528 0.01012 0.27414 0.48453 0.09384 0.00601 0.00709 0.00923 0.00602 0.26442 0.56221 0.36424 -0.13411 0.00280 0.00582 0.00249 0.24555 0.38788 0.01719 -0.18041 0.03368 0.00793 0.00837 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 C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H H -0.056056 0.422289 -0.799210 0.212578 -0.198522 -0.443693 0.238343 0.515727 0.225896 0.250122 -0.952221 0.282371 0.267615 0.266845 0.288580 0.282470 -1.053545 0.110079 -0.536184 0.171544 0.180249 0.150473 -0.550864 0.149283 0.140782 0.167102 -0.513726 0.155973 0.146000 0.151176 0.085810 -0.489493 0.132900 0.120397 0.159237 -0.606152 0.179573 0.151563 0.156761 -0.420797 0.171920 0.155723 0.119150 -0.067876 0.479807 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.353412 -0.339252 -0.330924 -0.310814 -0.291449 -0.037973 0.015594 0.030817 0.041524 0.045666 1.175662 1.319794 1.254771 1.219533 1.306413 1.439458 1.342696 0.136933 0.121063 0.132746 7.394864755830D+02 10.6316 -1.6940 -0.1033 10.7662 -103.5269 -107.4336 -132.9059 -9.3467 1.4687 -4.9697 11.0952 7.1885 -18.2837 -9.3467 1.4687 -4.9697 169.8555 -11.5892 -1.7711 54.4829 -17.4099 -4.4835 11.2387 -0.7086 2.6655 -9.6370 -3752.5539 -1346.3506 -1568.2562 -72.2900 61.7200 -40.6013 -96.7796 73.3877 -42.0530 -865.6116 -1021.8321 -530.9394 -41.8066 29.6618 2.5309 0 -743.0229551 4.193E-9 4.015E-6 8.2490331,5.344475,-13.5935081,-6.9490082,1.0919506,-3.6948808 C01 [X(C17H26B1N1)] 4.1827818 -0.6664713 -0.0406424 -0.000002085 0.000000559 0.000001392 0.000005249 -0.000002368 0.000004318 -0.000011877 0.000005508 0.000000880 0.000001956 0.000005592 -0.000001796 -0.000004326 -0.000001775 0.000002309 0.000004575 -0.000006957 0.000001463 0.000000820 -0.000002837 0.000000747 -0.000002322 0.000003064 -0.000001488 0.000000051 0.000000704 0.000002230 0.000002267 0.000002142 0.000000878 -0.000005452 -0.000009883 0.000003608 0.000008375 -0.000004922 -0.000005051 0.000001303 -0.000000847 0.000000938 -0.000002471 0.000000791 0.000000706 0.000000630 -0.000001697 -0.000000058 -0.000011275 0.000002631 -0.000001612 -0.000001013 -0.000012016 0.000008669 0.000008145 0.000010117 -0.000004062 -0.000004455 0.000002369 0.000002702 0.000001768 0.000002467 -0.000000428 -0.000001371 -0.000000270 -0.000002253 -0.000001096 0.000002045 -0.000000957 -0.000001241 -0.000010027 0.000004004 -0.000000218 0.000000640 -0.000000223 -0.000001574 0.000001500 -0.000000825 -0.000000561 0.000000310 -0.000003017 -0.000002748 -0.000002181 -0.000006535 0.000000396 0.000004827 -0.000001872 0.000002604 0.000000452 -0.000001668 0.000003558 0.000004282 0.000002798 0.000002416 0.000002009 -0.000002894 0.000001637 -0.000007126 0.000001786 0.000000795 0.000000281 -0.000001474 -0.000004433 -0.000002151 -0.000006865 -0.000001138 -0.000000636 -0.000001663 0.000002782 -0.000001244 0.000001136 -0.000000892 -0.000000582 -0.000001498 0.000001627 0.000000193 0.000001919 -0.000002232 -0.000001547 -0.000001219 -0.000002992 0.000003171 0.000006062 0.000000359 0.000002397 -0.000000795 -0.000000649 0.000001601 0.000000267 -0.000002346 0.000000360 -0.000000031 -0.000000091 0.000005033 -0.000003935 0.000017543 0.000004021 0.000003409 228.99959999999987 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;s16;/rC:.3796,1.8597,-.2976;.2906,.5029,-.0408;1.5564,-.1389,.0241;2.8058,.5099,-.1599;2.802,1.8988,-.4195;1.5996,2.5499,-.4818;-.5346,2.4375,-.3634;3.9803,-.2654,-.0772;3.741,2.4205,-.5644;1.5756,3.6162,-.6787;3.925,-1.6174,.1764;2.6775,-2.2131,.357;4.9401,.2207,-.2174;4.8192,-2.2215,.2407;2.5492,-3.267,.5654;1.5826,-1.4814,.2784;-1.1148,-.3281,.1536;-1.8256,-.533,-1.3435;-.8807,-1.3735,-2.2234;.0875,-.8795,-2.3677;-.6943,-2.357,-1.776;-1.3099,-1.5422,-3.221;-3.1487,-1.3061,-1.2459;-3.927,-.7183,-.7509;-3.5248,-1.5649,-2.2463;-3.0256,-2.2379,-.6837;-2.1044,.7711,-2.1113;-2.6141,.5577,-3.0616;-2.7414,1.4567,-1.5462;-1.1795,1.3014,-2.3588;-1.9843,.2438,1.4617;-2.8939,-.8575,2.0379;-3.411,-.5022,2.9411;-3.6595,-1.1802,1.3304;-2.3095,-1.7414,2.3155;-1.0149,.6278,2.5956;-.3313,-.199,2.8264;-.4034,1.4982,2.3394;-1.5619,.8693,3.5179;-2.8724,1.4648,1.1727;-3.6569,1.2301,.4473;-3.3701,1.8109,2.0901;-2.3019,2.3125,.78;-.832,-1.5012,.5084;.6247,-1.8594,.4134; Gaussian 16 GINC-IRENE4934 PENASFRA tbu_quinoline_h2 ES64L-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 0 228.99959999999987 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;s16;/rC:.3796,1.8597,-.2976;.2906,.5029,-.0408;1.5564,-.1389,.0241;2.8058,.5099,-.1599;2.802,1.8988,-.4195;1.5996,2.5499,-.4818;-.5346,2.4375,-.3634;3.9803,-.2654,-.0772;3.741,2.4205,-.5644;1.5756,3.6162,-.6787;3.925,-1.6174,.1764;2.6775,-2.2131,.357;4.9401,.2207,-.2174;4.8192,-2.2215,.2407;2.5492,-3.267,.5654;1.5826,-1.4814,.2784;-1.1148,-.3281,.1536;-1.8256,-.533,-1.3435;-.8807,-1.3735,-2.2234;.0875,-.8795,-2.3677;-.6943,-2.357,-1.776;-1.3099,-1.5422,-3.221;-3.1487,-1.3061,-1.2459;-3.927,-.7183,-.7509;-3.5248,-1.5649,-2.2463;-3.0256,-2.2379,-.6837;-2.1044,.7711,-2.1113;-2.6141,.5577,-3.0616;-2.7414,1.4567,-1.5462;-1.1795,1.3014,-2.3588;-1.9843,.2438,1.4617;-2.8939,-.8575,2.0379;-3.411,-.5022,2.9411;-3.6595,-1.1802,1.3304;-2.3095,-1.7414,2.3155;-1.0149,.6278,2.5956;-.3313,-.199,2.8264;-.4034,1.4982,2.3394;-1.5619,.8693,3.5179;-2.8724,1.4648,1.1727;-3.6569,1.2301,.4473;-3.3701,1.8109,2.0901;-2.3019,2.3125,.78;-.832,-1.5012,.5084;.6247,-1.8594,.4134; tbu_quinoline_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 45 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3837 1.4138 1.0835 1.4207 1.6442 1.4199 1.3666 1.4129 1.4097 1.3688 1.0839 1.0846 1.3767 1.085 1.3942 1.081 1.0819 1.3192 1.0386 1.6699 1.6716 1.2578 1.5406 1.5356 1.5388 1.0965 1.0965 1.0991 1.0937 1.0997 1.0952 1.0993 1.0932 1.0944 1.5402 1.5404 1.5372 1.0997 1.0913 1.0953 1.0974 1.0942 1.0991 1.0939 1.0997 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 45 45 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 123.9487 118.6776 117.3737 113.2114 124.9272 121.8552 124.8645 117.9971 117.1381 118.0755 118.3042 123.6201 118.5781 119.6925 121.7294 121.3201 118.9866 119.6931 121.1675 118.8811 119.9514 118.6424 121.7727 119.5846 123.1806 119.8669 116.9523 124.8792 111.3441 123.7741 108.6547 111.3565 108.2129 121.4779 103.5412 102.4338 108.5365 111.8091 114.8621 106.8689 106.7684 107.5958 111.7769 111.134 111.2595 107.925 107.1297 107.4013 111.7972 110.8079 111.3512 107.1502 107.7616 107.7718 110.5376 112.2796 111.7385 107.3609 106.8857 107.7809 110.8119 109.5115 115.1562 105.933 107.2852 107.6958 110.7273 112.5299 110.898 107.338 107.6714 107.4616 111.0342 112.1887 111.0561 107.4857 107.4055 107.447 111.6295 110.7679 112.4253 107.2282 107.5798 106.9408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 45 12 45 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 45 3 45 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 0.1249 -178.9773 -179.8604 1.0374 0.2051 -179.9575 -179.8094 0.028 -0.4294 179.7606 178.7039 -1.1061 74.9401 -61.4263 -173.2677 -104.0884 119.5452 7.7038 0.4003 -179.4477 -179.7882 0.3637 179.4232 -1.1401 -0.4017 179.0351 -0.0392 -179.9864 179.8002 -0.147 -0.0539 179.9304 -179.8929 0.0915 -0.2449 179.9188 179.7012 -0.1351 -0.2476 179.9271 179.7682 -0.0571 -179.6335 0.2336 0.1957 -179.9372 0.1008 -179.2681 179.976 0.6071 62.2906 179.925 -57.0989 -166.6085 -48.9741 74.002 -52.5831 65.0514 -171.9726 -153.782 -37.2784 84.234 76.268 -167.2284 -45.716 -38.3229 78.1807 -160.3069 -60.6875 59.9598 179.5922 178.5729 -60.7798 58.8526 63.6569 -175.6958 -56.0633 69.1561 -171.3902 -51.4471 -172.2138 -52.7602 67.183 -57.8557 61.5979 -178.4589 -177.302 -57.4446 63.7968 62.3291 -177.8135 -56.5721 -52.096 67.7614 -170.9972 175.9612 -63.9108 56.4953 57.2695 177.3976 -62.1964 -57.5583 62.5697 -177.0242 -52.3695 67.9292 -171.8064 67.1794 -172.522 -52.2576 -178.2742 -57.9756 62.2888 63.4603 -177.1252 -57.5459 -60.4046 59.0099 178.5891 -174.0492 -54.6347 64.9446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00275 0.00355 0.00419 0.00424 0.00507 0.00546 0.00706 0.01195 0.01296 0.01350 0.01525 0.01706 0.01829 0.01967 0.02126 0.02202 0.02364 0.02482 0.02682 0.02721 0.02845 0.02996 0.03137 0.03554 0.03748 0.04071 0.04422 0.04458 0.04494 0.04544 0.04558 0.04589 0.04612 0.04640 0.04676 0.04691 0.04711 0.04740 0.04801 0.04963 0.05429 0.05627 0.05715 0.06383 0.10990 0.11253 0.11361 0.11529 0.11563 0.11590 0.11659 0.11757 0.11974 0.12059 0.12212 0.12426 0.12540 0.12863 0.12985 0.13238 0.13505 0.13593 0.13980 0.14080 0.14209 0.14288 0.14791 0.14927 0.15224 0.15622 0.16007 0.16077 0.16732 0.16914 0.17198 0.17806 0.18520 0.19490 0.19855 0.20219 0.20515 0.21736 0.23624 0.24750 0.26885 0.27128 0.27437 0.27629 0.28774 0.29240 0.29967 0.30800 0.31053 0.31992 0.32272 0.32309 0.32397 0.32414 0.32609 0.32759 0.33012 0.33094 0.33470 0.33505 0.33674 0.33716 0.34019 0.34106 0.34243 0.34452 0.34705 0.35220 0.36105 0.36151 0.36276 0.36684 0.36896 0.37039 0.38428 0.40304 0.40881 0.42136 0.45552 0.48497 0.50713 0.51811 0.56885 0.62311 Angle between quadratic step and forces= 63.64 degrees. 1 2 0.00015549 0.00000001 0.00000001 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 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 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 2.61483 2.67163 2.04757 2.68478 3.10712 2.68322 2.58256 2.66996 2.66396 2.58674 2.04830 2.04953 2.60160 2.05043 2.63462 2.04271 2.04455 2.49296 1.96264 3.15571 3.15893 2.37687 2.91123 2.90179 2.90793 2.07209 2.07200 2.07695 2.06686 2.07805 2.06960 2.07728 2.06592 2.06819 2.91056 2.91096 2.90491 2.07817 2.06231 2.06983 2.07375 2.06773 2.07706 2.06716 2.07805 2.06863 2.16331 2.07132 2.04856 1.97591 2.18039 2.12677 2.17930 2.05944 2.04445 2.06081 2.06480 2.15758 2.06958 2.08903 2.12458 2.11744 2.07671 2.08904 2.11477 2.07487 2.09355 2.07070 2.12534 2.08714 2.14991 2.09207 2.04120 2.17955 1.94332 2.16027 1.89638 1.94354 1.88867 2.12019 1.80713 1.78781 1.89432 1.95144 2.00472 1.86521 1.86346 1.87790 1.95088 1.93965 1.94184 1.88365 1.86977 1.87451 1.95123 1.93396 1.94345 1.87012 1.88079 1.88097 1.92925 1.95965 1.95020 1.87380 1.86551 1.88113 1.93403 1.91134 2.00985 1.84888 1.87248 1.87965 1.93256 1.96402 1.93553 1.87340 1.87922 1.87556 1.93791 1.95806 1.93830 1.87598 1.87458 1.87530 1.94830 1.93326 1.96219 1.87148 1.87762 1.86647 0.00218 -3.12374 -3.13916 0.01811 0.00358 -3.14085 -3.13827 0.00049 -0.00749 3.13741 3.11897 -0.01930 1.30795 -1.07209 -3.02409 -1.81669 2.08646 0.13446 0.00699 -3.13195 -3.13790 0.00635 3.13152 -0.01990 -0.00701 3.12475 -0.00068 -3.14135 3.13810 -0.00257 -0.00094 3.14038 -3.13972 0.00160 -0.00427 3.14018 3.13638 -0.00236 -0.00432 3.14032 3.13755 -0.00100 -3.13520 0.00408 0.00342 -3.14050 0.00176 -3.12882 3.14117 0.01060 1.08718 3.14028 -0.99656 -2.90787 -0.85476 1.29158 -0.91775 1.13536 -3.00149 -2.68400 -0.65063 1.47016 1.33113 -2.91869 -0.79790 -0.66886 1.36451 -2.79788 -1.05920 1.04650 3.13448 3.11668 -1.06081 1.02717 1.11102 -3.06647 -0.97849 1.20700 -2.99132 -0.89792 -3.00570 -0.92084 1.17256 -1.00977 1.07509 -3.11470 -3.09450 -1.00260 1.11346 1.08785 -3.10343 -0.98737 -0.90925 1.18266 -2.98446 3.07110 -1.11545 0.98603 0.99954 3.09617 -1.08553 -1.00458 1.09205 -3.08966 -0.91402 1.18559 -2.99859 1.17250 -3.01108 -0.91207 -3.11147 -1.01187 1.08715 1.10759 -3.09142 -1.00437 -1.05426 1.02992 3.11697 -3.03773 -0.95355 1.13350 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00002 0.00000 0.00002 0.00003 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00007 0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00005 0.00004 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00001 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-0.00005 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00000 0.00002 0.00002 2.61483 2.67163 2.04757 2.68477 3.10712 2.68323 2.58257 2.66995 2.66395 2.58673 2.04830 2.04954 2.60162 2.05043 2.63459 2.04270 2.04455 2.49297 1.96257 3.15575 3.15891 2.37682 2.91122 2.90183 2.90794 2.07210 2.07200 2.07695 2.06686 2.07805 2.06960 2.07729 2.06592 2.06820 2.91058 2.91096 2.90493 2.07817 2.06233 2.06983 2.07375 2.06773 2.07706 2.06716 2.07805 2.06863 2.16331 2.07130 2.04857 1.97591 2.18036 2.12680 2.17930 2.05946 2.04442 2.06080 2.06480 2.15758 2.06958 2.08904 2.12457 2.11744 2.07672 2.08902 2.11478 2.07487 2.09353 2.07070 2.12533 2.08715 2.14991 2.09206 2.04121 2.17958 1.94336 2.16020 1.89634 1.94356 1.88866 2.12018 1.80715 1.78785 1.89434 1.95139 2.00476 1.86518 1.86344 1.87794 1.95088 1.93966 1.94182 1.88366 1.86977 1.87450 1.95123 1.93397 1.94344 1.87011 1.88080 1.88097 1.92929 1.95965 1.95019 1.87380 1.86551 1.88110 1.93399 1.91131 2.00992 1.84889 1.87248 1.87964 1.93254 1.96401 1.93554 1.87341 1.87923 1.87556 1.93790 1.95808 1.93828 1.87598 1.87459 1.87531 1.94831 1.93328 1.96220 1.87149 1.87759 1.86646 0.00222 -3.12355 -3.13916 0.01825 0.00357 -3.14088 -3.13822 0.00051 -0.00756 3.13737 3.11877 -0.01949 1.30789 -1.07211 -3.02417 -1.81659 2.08659 0.13454 0.00703 -3.13191 -3.13787 0.00637 3.13148 -0.01994 -0.00704 3.12474 -0.00069 -3.14136 3.13811 -0.00257 -0.00095 3.14038 -3.13974 0.00159 -0.00429 3.14019 3.13637 -0.00234 -0.00431 3.14034 3.13755 -0.00099 -3.13517 0.00406 0.00343 -3.14053 0.00179 -3.12880 3.14116 0.01057 1.08716 3.14021 -0.99660 -2.90791 -0.85486 1.29151 -0.91773 1.13532 -3.00149 -2.68405 -0.65071 1.47010 1.33114 -2.91871 -0.79790 -0.66890 1.36445 -2.79793 -1.05921 1.04650 3.13447 3.11673 -1.06074 1.02723 1.11105 -3.06641 -0.97845 1.20695 -2.99139 -0.89798 -3.00577 -0.92093 1.17248 -1.00987 1.07498 -3.11480 -3.09464 -1.00271 1.11330 1.08767 -3.10358 -0.98757 -0.90939 1.18254 -2.98463 3.07106 -1.11550 0.98598 0.99954 3.09617 -1.08554 -1.00457 1.09205 -3.08965 -0.91397 1.18563 -2.99854 1.17249 -3.01109 -0.91208 -3.11149 -1.01188 1.08713 1.10758 -3.09140 -1.00435 -1.05426 1.02994 3.11700 -3.03773 -0.95354 1.13352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000791 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.800612e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 45 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3837 1.4138 1.0835 1.4207 1.6442 1.4199 1.3666 1.4129 1.4097 1.3688 1.0839 1.0846 1.3767 1.085 1.3942 1.081 1.0819 1.3192 1.0386 1.6699 1.6716 1.2578 1.5406 1.5356 1.5388 1.0965 1.0965 1.0991 1.0937 1.0997 1.0952 1.0993 1.0932 1.0944 1.5402 1.5404 1.5372 1.0997 1.0913 1.0953 1.0974 1.0942 1.0991 1.0939 1.0997 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 45 45 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 123.9487 118.6776 117.3737 113.2114 124.9272 121.8552 124.8645 117.9971 117.1381 118.0755 118.3042 123.6201 118.5781 119.6925 121.7294 121.3201 118.9866 119.6931 121.1675 118.8811 119.9514 118.6424 121.7727 119.5846 123.1806 119.8669 116.9523 124.8792 111.3441 123.7741 108.6547 111.3565 108.2129 121.4779 103.5412 102.4338 108.5365 111.8091 114.8621 106.8689 106.7684 107.5958 111.7769 111.134 111.2595 107.925 107.1297 107.4013 111.7972 110.8079 111.3512 107.1502 107.7616 107.7718 110.5376 112.2796 111.7385 107.3609 106.8857 107.7809 110.8119 109.5115 115.1562 105.933 107.2852 107.6958 110.7273 112.5299 110.898 107.338 107.6714 107.4616 111.0342 112.1887 111.0561 107.4857 107.4055 107.447 111.6295 110.7679 112.4253 107.2282 107.5798 106.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 45 12 45 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 45 3 45 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 0.1249 -178.9773 -179.8604 1.0374 0.2051 -179.9575 -179.8094 0.028 -0.4294 179.7606 178.7039 -1.1061 74.9401 -61.4263 -173.2677 -104.0884 119.5452 7.7038 0.4003 -179.4477 -179.7882 0.3637 179.4232 -1.1401 -0.4017 179.0351 -0.0392 -179.9864 179.8002 -0.147 -0.0539 179.9304 -179.8929 0.0915 -0.2449 179.9188 179.7012 -0.1351 -0.2476 179.9271 179.7682 -0.0571 -179.6335 0.2336 0.1957 -179.9372 0.1008 -179.2681 179.976 0.6071 62.2906 179.925 -57.0989 -166.6085 -48.9741 74.002 -52.5831 65.0514 -171.9726 -153.782 -37.2784 84.234 76.268 -167.2284 -45.716 -38.3229 78.1807 -160.3069 -60.6875 59.9598 179.5922 178.5729 -60.7798 58.8526 63.6569 -175.6958 -56.0633 69.1561 -171.3902 -51.4471 -172.2138 -52.7602 67.183 -57.8557 61.5979 -178.4589 -177.302 -57.4446 63.7968 62.3291 -177.8135 -56.5721 -52.096 67.7614 -170.9972 175.9612 -63.9108 56.4953 57.2695 177.3976 -62.1964 -57.5583 62.5697 -177.0242 -52.3695 67.9292 -171.8064 67.1794 -172.522 -52.2576 -178.2742 -57.9756 62.2888 63.4603 -177.1252 -57.5459 -60.4046 59.0099 178.5891 -174.0492 -54.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.383707 0.000000 2.341518 1.420727 0.000000 2.779811 2.518114 1.419899 0.000000 2.425781 2.898134 2.429132 1.412885 0.000000 1.413767 2.469475 2.736403 2.391711 1.368846 0.000000 1.083530 2.127826 3.340733 3.862074 3.380303 2.140431 0.000000 4.186795 3.769029 2.429310 1.409705 2.487792 3.709115 5.269899 0.000000 3.418271 3.982046 3.416082 2.165249 1.083915 2.146905 4.280357 2.740194 0.000000 2.158965 3.427957 3.820407 3.381053 2.126224 1.084566 2.437588 4.605550 2.476212 0.000000 4.988494 4.213383 2.796390 2.427228 3.738980 4.817470 6.051660 1.376709 4.109436 5.800176 0.000000 4.721910 3.637674 2.381170 2.774639 4.186397 4.955011 5.697817 2.383096 4.842529 6.022275 1.394181 0.000000 4.846750 4.661475 3.411386 2.154563 2.725488 4.080991 5.908331 1.085041 2.529305 4.802308 2.136406 3.372348 0.000000 6.054357 5.292444 3.876829 3.416807 4.634773 5.801215 7.122792 2.151971 4.833049 6.741246 1.080955 2.144828 2.487701 0.000000 5.633330 4.436332 3.326157 3.854490 5.264876 5.986231 6.550862 3.386793 5.919812 7.062152 2.182967 1.081927 4.300395 2.520213 0.000000 3.597515 2.389361 1.366634 2.377825 3.660585 4.102478 4.500322 2.711813 4.538066 5.186742 2.348594 1.319216 3.796852 3.320306 2.050546 0.000000 2.687613 1.644218 2.680982 4.021451 4.541900 4.006847 2.872744 5.100672 5.625748 4.846531 5.202203 4.239847 6.091061 6.229327 4.715003 2.936290 0.000000 3.417895 2.692328 3.669251 4.892748 5.308708 4.688209 3.384021 5.948387 6.349597 5.406183 6.046151 5.098295 6.900091 7.036602 5.500638 3.891810 1.669929 0.000000 3.968672 3.107528 3.537595 4.625555 5.246347 4.957653 4.254784 5.427984 6.205373 5.772087 5.377132 4.474863 6.359818 6.267342 4.809004 3.512650 2.607240 1.540558 0.000000 3.445836 2.714260 2.902899 3.767525 4.345451 4.195735 3.925179 4.558205 5.243079 5.027813 4.663016 3.988856 5.420519 5.567195 4.512542 3.098377 2.847237 2.197504 1.096503 0.000000 4.595587 3.487172 3.636735 4.804415 5.672422 5.569139 5.000849 5.395625 6.630597 6.483554 5.069270 3.992489 6.389132 5.872358 4.102492 3.189332 2.831341 2.189425 1.096455 1.773296 0.000000 4.793087 4.105884 4.551446 5.524611 6.049563 5.719657 4.960379 6.284928 6.947862 6.434249 6.241244 5.399295 7.154917 7.071873 5.674892 4.540571 3.591667 2.192980 1.099076 1.766408 1.769455 0.000000 4.834339 4.068645 5.011310 6.319380 6.809252 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0.5639622 0.2732868 0.2642273 1 -743.022955052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.39D+02 4.90D+00. AX will form 66 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 1.26D+01 4.99D-01. 135 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.03D-01 7.23D-02. 135 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.09D-03 6.74D-03. 135 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 2.70D-05 5.79D-04. 135 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.89D-07 2.83D-05. 133 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.14D-09 1.94D-06. 45 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 6.41D-12 2.24D-07. 3 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 3.96D-14 1.33D-08. 1 vectors produced by pass 9 Test12= 3.67D-14 1.00D-09 XBig12= 1.30D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 992 with 138 vectors. Isotropic polarizability for W= 0.000000 264.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.353412 -0.339252 -0.330924 -0.310814 -0.291449 -0.037973 0.015594 0.030817 0.041524 0.045666 1.175662 1.319794 1.254771 1.219533 1.306413 1.439458 1.342696 0.136933 0.121063 0.132746 7.394864755502D+02 PT121618.800S 2023-03-15T19:59:33.000 -10.33370 -10.30715 -10.30538 -10.29529 -10.27930 -10.24488 -10.24189 -10.24124 -10.24017 -10.23939 -10.23917 -10.23806 -10.23632 -6.75836 -1.13617 -0.98339 -0.95482 -0.89108 -0.87873 -0.86374 -0.85834 -0.78804 -0.76703 -0.75788 -0.75366 -0.74877 -0.74418 -0.74343 -0.66506 -0.65159 -0.64146 -0.62992 -0.60059 -0.60005 -0.57152 -0.56437 -0.55260 -0.54571 -0.52876 -0.51164 -0.50861 -0.50156 -0.49745 -0.49170 -0.48486 -0.47831 -0.46469 -0.45712 -0.45196 -0.44663 -0.43977 -0.43686 -0.42924 -0.42397 -0.41998 -0.41531 -0.38772 -0.38322 -0.37107 -0.36819 -0.35341 -0.33925 -0.33092 -0.31081 -0.29145 -0.03797 0.01559 0.03082 0.04152 0.04567 0.05478 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0 6D+1 6D-1 6D+2 6D-2 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 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 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 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 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 1 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|2 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|3 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|4 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 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|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88455 0.23043 0.23847 0.16560 0.75767 0.52468 0.52857 0.41898 0.47821 0.23256 0.21602 0.35715 -0.26878 0.18422 -0.06421 0.00806 0.00433 0.00591 0.00777 0.01611 0.02529 1.10462 0.88444 0.23655 0.23353 0.15044 0.76418 0.54687 0.52687 0.38257 0.50349 0.19871 0.21635 0.32976 -0.29549 0.02637 -0.19942 -0.09055 0.00448 0.00870 0.00897 0.01858 0.01769 1.10449 0.88464 0.25034 0.20538 0.17360 0.76689 0.56060 0.48057 0.44791 0.39887 0.12764 0.07478 0.33481 0.11182 0.21038 0.37060 0.20188 0.00658 0.01215 0.01491 0.03603 0.02435 1.10436 0.88478 0.23059 0.23707 0.17346 0.75698 0.52780 0.53754 0.45215 0.40345 0.16977 0.23755 0.35734 -0.26284 0.19802 -0.17009 -0.12323 0.00530 0.00805 0.01271 0.02164 0.02501 1.10437 0.88467 0.23888 0.22718 0.17593 0.75159 0.52862 0.51922 0.44567 0.46275 0.23370 0.16114 0.36633 0.07327 0.04924 -0.12592 0.04433 0.00412 0.00678 0.00824 0.02011 0.01830 1.10445 0.88462 0.24081 0.23152 0.16393 0.75783 0.53531 0.52308 0.42055 0.45877 0.14735 0.25412 0.35240 0.09862 0.11701 0.07317 0.02088 0.00380 0.01191 0.00428 0.02274 0.01656 0.27446 0.47967 0.04181 -0.05906 0.01264 0.00675 0.00539 1.10453 0.88456 0.23636 0.24084 0.15273 0.76834 0.53609 0.53687 0.39543 0.45651 0.21886 0.15721 0.31480 -0.65145 0.09097 -0.05304 0.03418 0.00433 0.00581 0.01103 0.01813 0.02118 0.27118 0.49166 0.02871 -0.04248 0.01194 0.00686 0.00623 0.27211 0.49302 0.01970 -0.05922 0.00421 0.01435 0.00571 1.10433 0.88468 0.23183 0.23666 0.17778 0.74778 0.52346 0.52960 0.45442 0.48663 0.24124 0.18983 0.36765 0.55006 0.08376 0.09116 -0.00324 0.00425 0.00585 0.00725 0.01560 0.02163 1.10450 0.88457 0.23251 0.23604 0.16429 0.76546 0.51503 0.52835 0.41938 0.46434 0.08557 0.19584 0.30656 -0.35726 -0.02761 0.09470 0.02370 0.00531 0.01880 0.00656 0.02675 0.02422 0.27048 0.48773 0.00714 -0.05725 0.01310 0.00637 0.00482 0.27006 0.48571 -0.00098 -0.04676 0.01179 0.00749 0.00584 0.26994 0.48485 -0.01091 -0.05639 0.00335 0.01526 0.00533 1.09529 0.89579 0.27514 0.26539 0.26280 0.85966 0.62254 0.60472 0.60366 0.65474 0.30716 0.31691 0.51323 -0.33519 -0.14013 -0.03858 -0.07958 0.00273 0.00368 0.00630 0.01126 0.01001 1.13205 0.85476 0.15558 0.15222 0.17433 0.58559 0.35701 0.34590 0.38365 0.21363 0.11150 0.13276 0.11963 0.22793 0.31625 0.49496 0.18943 0.02898 0.02239 0.01655 0.01745 0.02100 1.10448 0.88511 0.20041 0.19554 0.21965 0.72418 0.48727 0.48180 0.52783 0.52719 0.26919 0.25012 0.35057 -0.32701 -0.02561 -0.09715 0.04744 0.01086 0.01259 0.01544 0.01323 0.01680 1.10435 0.88485 0.21407 0.21283 0.21210 0.73805 0.50544 0.50286 0.50213 0.48752 0.31289 0.32197 0.32913 0.13165 -0.02109 0.01872 0.03050 0.01326 0.00757 0.00794 0.01067 0.00878 0.27336 0.47967 0.07752 -0.02426 0.01064 0.00655 0.00497 0.27314 0.48330 0.07496 -0.03348 0.00493 0.01066 0.00625 0.27224 0.47961 0.07686 -0.00081 0.00586 0.00488 0.01088 1.10433 0.88487 0.21249 0.21357 0.21435 0.73701 0.50495 0.50501 0.50414 0.47936 0.27694 0.32357 0.34957 0.15946 0.01486 0.00253 0.01582 0.00745 0.01126 0.01015 0.00931 0.00985 0.27383 0.47960 0.08135 -0.00664 0.00851 0.00724 0.00681 0.27254 0.48187 0.08364 -0.00049 0.00541 0.00517 0.01107 0.27313 0.47811 0.06816 -0.00837 0.00474 0.01002 0.00711 1.10432 0.88486 0.21480 0.21468 0.21171 0.73569 0.50514 0.50825 0.50169 0.48517 0.34575 0.28569 0.33650 0.10015 0.01690 -0.00022 0.01504 0.00960 0.01002 0.00923 0.00539 0.01336 0.27227 0.48038 0.08061 -0.01088 0.00649 0.00485 0.01032 0.27379 0.47547 0.07974 0.00235 0.00756 0.00767 0.00742 0.27365 0.47887 0.07374 0.00006 0.01084 0.00641 0.00526 1.10448 0.88514 0.20250 0.19829 0.21439 0.72365 0.49270 0.48669 0.51911 0.53529 0.28456 0.26106 0.32959 -0.31289 -0.03734 -0.12760 0.08614 0.01159 0.01573 0.01185 0.01035 0.01892 1.10434 0.88486 0.21397 0.21352 0.21267 0.73800 0.50606 0.50523 0.50220 0.48000 0.31352 0.29631 0.33349 0.13575 0.01670 -0.01339 -0.00152 0.00673 0.01480 0.00751 0.00663 0.01213 0.27264 0.48269 0.08974 0.00038 0.00639 0.00539 0.00987 0.27424 0.47719 0.08358 0.02151 0.00866 0.00550 0.00893 0.27307 0.48152 0.07502 -0.01080 0.00713 0.00956 0.00527 1.10434 0.88486 0.21477 0.21354 0.21105 0.73786 0.50666 0.50389 0.50095 0.48168 0.30831 0.34238 0.30890 0.17419 0.00201 0.01417 0.04831 0.01259 0.01140 0.00576 0.00280 0.01574 0.27283 0.48456 0.07675 -0.03548 0.00757 0.00918 0.00500 0.27361 0.47919 0.06467 0.00857 0.00731 0.00969 0.00540 0.27247 0.48064 0.07654 -0.00803 0.00657 0.00519 0.00985 1.10433 0.88484 0.21289 0.21259 0.21477 0.73689 0.50358 0.50438 0.50500 0.47959 0.32107 0.28789 0.34506 0.00907 0.02813 0.00948 0.01317 0.00548 0.01480 0.00903 0.00724 0.01151 0.27371 0.47799 0.08093 -0.02708 0.00867 0.00520 0.00866 0.27226 0.48064 0.08391 -0.01418 0.00626 0.00528 0.01012 0.27414 0.48453 0.09384 0.00601 0.00709 0.00923 0.00602 0.26442 0.56221 0.36424 -0.13411 0.00280 0.00582 0.00249 0.24555 0.38788 0.01719 -0.18041 0.03368 0.00793 0.00837 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 C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H H -0.056056 0.422289 -0.799210 0.212578 -0.198522 -0.443693 0.238343 0.515727 0.225896 0.250122 -0.952221 0.282371 0.267615 0.266845 0.288580 0.282470 -1.053545 0.110079 -0.536184 0.171544 0.180249 0.150473 -0.550864 0.149283 0.140782 0.167102 -0.513726 0.155973 0.146000 0.151176 0.085810 -0.489493 0.132900 0.120397 0.159237 -0.606152 0.179573 0.151563 0.156761 -0.420797 0.171920 0.155723 0.119150 -0.067876 0.479807 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 23 27 31 32 36 40 C C C C C C C C C N B C C C C C C C C 0.182287 0.422289 -0.799210 0.212578 0.027374 -0.193571 0.783342 -0.685375 0.570950 0.762277 -1.121421 0.110079 -0.033917 -0.093698 -0.060577 0.085810 -0.076959 -0.118255 0.025996 0.00000 310.178 -15.575 278.265 -1.771 -11.116 204.231 278.591 -16.039 287.434 -0.829 -16.481 196.670 -5.3789 -0.0004 -0.0003 0.0002 1.4154 4.5669 27.7622 59.4744 66.3717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6965 59.4588 66.3675 83.8239 137.8860 160.5012 164.3195 183.6866 228.0136 232.8446 247.3075 257.7450 275.8216 279.4827 285.9905 289.5906 316.7722 320.5758 325.9908 358.9424 385.4375 396.2263 411.1006 415.1659 424.5364 428.9227 473.5389 481.4944 528.3569 533.2337 550.6364 579.4397 638.8322 645.9528 735.8940 746.6795 762.1865 780.3963 806.7089 825.4665 842.3267 853.7399 890.2995 907.1749 941.1467 944.1195 946.2728 948.0562 951.5665 952.6826 954.5700 966.1482 998.7953 1012.4352 1020.2686 1029.0305 1036.5016 1040.3607 1048.3234 1051.7310 1077.9672 1085.5721 1094.7205 1167.9805 1184.5147 1198.2693 1212.2348 1223.4041 1229.5300 1232.6432 1240.4299 1243.1393 1251.0662 1268.4336 1278.5035 1320.5969 1373.3451 1384.6268 1388.5378 1392.1499 1392.8662 1414.0933 1421.2475 1435.4575 1439.3798 1478.1971 1480.6367 1482.6251 1483.0532 1486.5980 1490.1214 1493.4194 1500.6940 1503.1483 1507.1675 1514.4868 1516.4676 1519.1753 1523.2923 1589.1029 1651.5871 1656.4705 1700.7922 2102.5965 2993.9217 2995.1232 2996.8740 2997.2065 3003.2467 3007.0612 3056.5912 3057.7647 3068.6014 3070.7296 3074.0599 3078.0611 3080.4291 3096.0875 3104.8686 3108.5294 3118.1939 3131.7794 3172.7166 3190.8553 3199.4129 3207.3066 3216.1059 3235.0135 3248.0553 3.8634 2.7075 3.6866 2.8293 4.0100 3.9586 3.8903 3.8857 1.3197 1.9343 1.7929 1.7104 1.5462 2.5752 2.5398 1.3462 1.4301 1.2804 1.4347 1.1218 2.2737 2.3706 2.2006 2.1080 3.3681 3.2067 2.6903 2.6616 5.4204 4.4388 3.2161 3.7246 6.1954 3.4313 4.6539 4.3429 3.0426 1.2897 2.6736 5.1831 1.7786 2.9123 2.5670 2.5572 1.6208 1.6292 1.4953 1.6338 1.4003 1.3009 1.3263 1.3753 1.4512 3.3155 1.3867 1.3508 1.3838 1.3838 1.4345 1.2425 2.3400 1.3462 2.0263 1.3127 1.4818 1.7934 2.6240 2.3332 2.5195 1.5193 2.7053 2.6154 1.9682 1.7066 1.4415 1.8892 2.4479 1.2405 1.2398 1.2423 1.2466 1.2250 1.2328 2.0755 5.4724 1.0623 1.0499 2.0872 1.0690 1.0475 1.0475 1.0542 1.0566 1.0534 1.0605 1.0789 1.0555 2.1370 1.0665 2.8896 5.3027 6.3873 5.6688 1.0755 1.0398 1.0414 1.0466 1.0444 1.0469 1.0472 1.0979 1.0969 1.0906 1.0895 1.0889 1.0882 1.0998 1.0978 1.1008 1.1003 1.0990 1.0946 1.0857 1.0871 1.0918 1.0927 1.0957 1.0923 1.0991 0.0017 0.0056 0.0096 0.0117 0.0449 0.0601 0.0619 0.0772 0.0404 0.0618 0.0646 0.0669 0.0693 0.1185 0.1224 0.0665 0.0845 0.0775 0.0898 0.0852 0.1990 0.2193 0.2191 0.2141 0.3577 0.3476 0.3554 0.3636 0.8915 0.7436 0.5745 0.7368 1.4897 0.8435 1.4849 1.4266 1.0414 0.4628 1.0251 2.0808 0.7435 1.2506 1.1988 1.2399 0.8459 0.8556 0.7889 0.8652 0.7470 0.6957 0.7121 0.7564 0.8529 2.0023 0.8505 0.8428 0.8759 0.8825 0.9289 0.8097 1.6020 0.9347 1.4307 1.0551 1.2249 1.5172 2.2719 2.0575 2.2441 1.3601 2.4525 2.3814 1.8150 1.6178 1.3882 1.9412 2.7202 1.4013 1.4084 1.4185 1.4249 1.4432 1.4672 2.5197 6.6800 1.3677 1.3561 2.7032 1.3853 1.3640 1.3704 1.3853 1.4020 1.4023 1.4193 1.4580 1.4302 2.9058 1.4581 4.2993 8.5221 10.3260 9.6614 2.8015 5.4913 5.5042 5.5380 5.5276 5.5633 5.5791 6.0434 6.0425 6.0507 6.0530 6.0625 6.0745 6.1489 6.1999 6.2525 6.2640 6.2960 6.3256 6.4390 6.5213 6.5844 6.6228 6.6775 6.7350 6.8319 2.1130 0.5174 0.1660 0.1612 9.1463 2.2077 1.0361 2.9249 0.5427 7.2673 1.4525 0.1736 0.2592 1.5968 0.5116 0.6877 0.2646 0.2360 0.3608 0.2043 2.5708 3.2174 0.0167 0.2339 7.4985 2.7746 0.0383 2.6547 7.7258 2.4367 0.4713 3.8059 0.3394 3.6876 1.4592 0.0669 2.7996 5.2202 31.5868 3.9914 91.7302 7.3588 5.3959 13.9811 0.2958 2.3885 1.0474 1.2996 0.4047 0.8870 1.4549 1.4569 17.8674 1.0059 2.9732 0.9848 1.5496 4.4591 5.8638 5.6338 16.3945 52.5808 19.5176 10.0483 15.9050 80.2352 1.0178 4.8753 2.8121 18.6285 2.7392 1.4934 9.3615 26.0160 85.8616 0.9843 29.1861 2.3292 1.6855 3.8358 28.2984 21.3208 16.3459 49.6889 170.8787 1.4845 0.9052 15.9082 1.7068 1.8893 1.2942 9.9314 7.6996 2.5808 7.6589 10.5400 26.0959 12.0299 23.8604 109.9227 5.1736 11.7492 99.4981 405.7452 43.5457 62.5928 34.2093 112.2395 250.0481 106.3971 47.8037 83.7395 34.5022 104.4222 96.6009 46.2261 70.3155 44.6146 57.9290 20.3088 53.8274 51.5903 887.5153 4.3374 6.0458 6.3444 18.4167 0.4059 0.0361 -0.01 -0.02 -0.14 -0.01 -0.01 -0.09 -0.00 0.00 -0.01 -0.00 0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.02 -0.11 -0.01 -0.03 -0.19 0.01 0.04 0.14 -0.01 0.01 0.01 -0.02 -0.02 -0.15 0.01 0.05 0.19 0.01 0.03 0.14 0.01 0.04 0.17 0.02 0.06 0.27 0.01 0.04 0.17 0.00 0.01 0.04 -0.01 -0.02 -0.07 -0.08 0.03 -0.04 -0.11 0.04 -0.10 -0.11 0.03 -0.10 -0.12 0.03 -0.13 -0.14 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