Gaussian 16 GINC-IRENE4786 PENASFRA cf3_benzopiperidine_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 294.94721919999984 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14;11;12/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:37nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:1.6948,4.3591,-.5343;1.0084,3.5313,-.4187;1.498,2.2513,-.1897;-.3636,3.7427,-.4917;.6277,1.1607,-.0587;2.5703,2.0998,-.1412;-1.243,2.6795,-.3249;-.7522,4.7403,-.664;-2.3125,2.8543,-.3533;1.1818,-.2912,.0544;.5047,-1.0783,1.6287;-.0973,-.9289,1.1841;-.7565,1.3939,-.1088;-1.6311,.2822,.1304;-2.2481,.3444,1.465;-2.6455,.0806,-.9112;-2.9708,-.9611,1.7744;-1.4621,.5385,2.2007;-2.9556,1.1898,1.5256;-3.3625,-1.2449,-.6886;-2.147,.0924,-1.8789;-3.3877,.898,-.9034;-4.0063,-1.2817,.6969;-3.4445,-.883,2.7568;-2.2372,-1.7727,1.8317;-4.1168,-1.3817,-1.4686;-2.6361,-2.058,-.7858;-4.4619,-2.2576,.8847;-4.8132,-.539,.7396;.8032,-1.4351,-1.0534;2.6037,-.5341,.8025;1.9333,-1.8556,-1.6738;.2167,-2.5357,-.5376;-.0037,-.9934,-2.0355;2.8426,-1.8239,1.1183;3.6312,-.1305,.0198;2.7075,.1587,1.958; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_benzopiperidine_h2.log nprocshared=128 mem=30GB chk=cf3_benzopiperidine_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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cf3_benzopiperidine_h2 Add virtual bond connecting atoms H11 and B10 Dist= 3.56D+00. Add virtual bond connecting atoms H12 and B10 Dist= 3.44D+00. 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.0816 1.3894 1.3902 1.4015 1.084 1.3898 1.0844 1.5581 1.4046 1.0841 1.3915 1.8859 1.8218 1.6368 1.6249 0.7631 1.4345 1.4716 1.4678 1.524 1.094 1.104 1.5233 1.0886 1.1041 1.5283 1.0935 1.0956 1.5282 1.0936 1.0947 1.0932 1.0975 1.356 1.3496 1.3456 1.3493 1.3532 1.3513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.9406 120.2868 119.7719 120.8989 118.9927 120.0858 120.1217 120.1282 119.7435 120.7381 118.6464 120.515 119.8506 120.28 119.8665 108.7725 96.9771 121.3216 118.9376 100.9651 82.3857 90.7233 106.0568 114.1775 120.2322 117.7869 121.9188 111.9636 114.1739 111.0716 110.2885 108.4321 110.538 110.8679 109.9309 106.716 109.945 108.2268 110.9746 110.7834 109.0692 107.8228 110.9722 109.0676 109.1239 110.7871 109.5838 107.2165 110.5936 109.2239 108.7225 110.6762 110.0102 107.5397 110.4065 110.3986 109.1922 110.6591 109.1841 106.9183 109.4827 114.3172 113.7827 106.5046 105.5239 106.627 113.9272 110.7077 112.6004 106.6207 106.0411 106.4593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 5 11 11 11 12 12 12 31 31 31 5 5 5 11 11 11 12 12 12 30 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 34 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 35 36 37 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -178.9447 -0.6717 1.3565 179.6295 -179.1477 -0.0758 0.55 179.6219 173.8039 -2.5683 -4.4503 179.1775 178.1792 -1.1945 -0.8962 179.73 124.5379 145.6431 -119.2302 32.933 -59.1577 -38.0525 57.0741 -150.7626 1.9104 -175.2784 -174.4702 8.341 -0.0582 177.0116 -179.4319 -2.362 118.0531 -122.5701 0.2686 -121.8398 -2.463 120.3757 -143.3263 -23.9496 98.8891 -35.3348 84.042 -153.1194 165.507 -74.3427 44.6996 58.2245 178.3749 -62.5828 57.8349 177.9853 -62.9724 -40.4221 79.7283 -161.2294 105.0818 -127.6204 -72.0567 55.2412 -170.1835 -48.6148 68.0404 60.8709 -177.5604 -60.9052 170.5345 49.409 -68.7129 -61.7098 177.1647 59.0429 -56.1191 -178.4378 64.7344 -176.2309 61.4504 -55.3775 66.0158 -56.3029 -173.1307 57.8052 179.8437 -63.0799 177.3841 -60.5775 56.499 -64.0885 57.95 175.0265 52.7849 175.4658 -67.2638 174.0988 -63.2203 54.05 -67.7967 54.8842 172.1546 -53.5659 -176.0944 66.4876 -174.7478 62.7237 -54.6943 66.5508 -55.9777 -173.3957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00241 0.00328 0.00582 0.00629 0.00713 0.00898 0.01218 0.01318 0.01748 0.02010 0.02136 0.02145 0.02199 0.02220 0.02229 0.02271 0.02291 0.02499 0.02521 0.03516 0.03880 0.04043 0.04396 0.04632 0.04660 0.04795 0.04964 0.05006 0.05538 0.05746 0.06099 0.06167 0.06368 0.06744 0.06865 0.07724 0.07995 0.08169 0.08204 0.08522 0.08746 0.09134 0.09507 0.11576 0.11980 0.13183 0.14673 0.15771 0.15950 0.16009 0.16030 0.16163 0.16470 0.17440 0.19276 0.21169 0.21662 0.21912 0.22428 0.22484 0.23106 0.23259 0.24716 0.25060 0.26507 0.28156 0.28404 0.28740 0.29276 0.29540 0.30170 0.31311 0.32227 0.33250 0.33441 0.33885 0.34002 0.34252 0.34376 0.34403 0.34422 0.34450 0.34561 0.35097 0.35316 0.35464 0.35624 0.35641 0.36201 0.37496 0.39031 0.40256 0.42660 0.44960 0.46421 0.46898 0.47669 0.50338 0.51921 0.56173 0.57380 0.58386 0.79318 7.62527 -2.42420777e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.04879 2.62272 2.62845 2.64977 2.04695 2.61927 2.04743 3.06851 2.63417 2.04935 2.62335 2.31283 4.22600 3.06493 3.06982 3.15583 2.78774 2.83502 2.83687 2.87239 2.05688 2.06294 2.87356 2.05999 2.06338 2.88806 2.06336 2.07062 2.88805 2.06344 2.07118 2.06284 2.07161 2.58117 2.56724 2.58119 2.55844 2.56224 2.61980 2.08930 2.09180 2.10209 2.13272 2.07555 2.07491 2.08281 2.10660 2.09376 2.14481 2.00769 2.13062 2.09561 2.07075 2.11682 1.95921 1.28707 1.96650 1.91313 1.81393 1.83797 2.55669 1.64207 1.96773 2.17006 2.04439 2.06870 1.98824 1.97101 1.96009 1.91961 1.85953 1.86855 1.96294 1.94556 1.90333 1.92290 1.85776 1.86600 1.96121 1.95330 1.89779 1.94317 1.88691 1.90361 1.93942 1.92432 1.86415 1.94601 1.88721 1.90349 1.94037 1.92058 1.86385 1.92796 1.92293 1.91109 1.92123 1.91144 1.86823 2.01539 1.98258 1.95449 1.83056 1.83140 1.83280 2.01431 2.01693 1.92303 1.84309 1.82354 1.82378 -3.13937 0.00015 0.00006 3.13958 -3.13479 0.00272 0.00897 -3.13670 3.13774 -0.01615 -0.00178 3.12752 3.13831 -0.00093 0.00076 -3.13848 -2.69839 3.09437 -0.65763 1.54874 0.45635 -0.03408 2.49710 -1.57971 0.02505 -3.12510 -3.12873 0.00431 -0.01709 3.13316 3.12688 -0.00605 1.19925 -2.96801 -0.89527 -2.95867 -0.84274 1.22999 2.85149 -1.31577 0.75697 -0.97754 1.13839 -3.07206 -3.12016 -0.95825 1.10343 1.05194 -3.06933 -1.00766 1.86821 -2.25306 -0.19139 -0.91448 1.24743 -2.97408 2.09597 -1.92396 -1.05366 1.20959 -3.00319 -0.87115 1.16346 1.01128 -3.13986 -1.10525 3.00129 0.87053 -1.15562 -1.00436 -3.13513 1.12191 -0.98237 -3.11739 1.14500 -3.05186 1.09631 -0.92449 1.08739 -1.04763 -3.06843 0.96821 3.10643 -1.15622 3.03657 -1.10840 0.91214 -1.10542 1.03279 3.05333 0.96023 3.08668 -1.14623 3.06465 -1.09208 0.95819 -1.15508 0.97138 3.02165 -0.95306 -3.08052 1.15319 -3.06045 1.09527 -0.95420 1.16144 -0.96602 -3.01550 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00001 -0.00008 0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00004 -0.00000 -0.00000 0.00000 -0.00006 -0.00002 0.00008 0.00001 -0.00001 -0.00000 -0.00007 -0.00008 0.00001 -0.00012 0.00012 0.00007 -0.00020 0.00028 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00007 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00009 0.00001 0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00006 0.00004 -0.00007 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00013 0.00015 -0.00002 -0.00009 0.00002 -0.00006 0.00005 -0.00048 -0.00013 -0.00037 -0.00044 -0.00030 0.00005 -0.00019 -0.00026 0.00017 0.00024 0.00000 0.00007 -0.00012 -0.00018 -0.00001 -0.00008 -0.00003 -0.00003 0.00004 -0.00003 -0.00004 0.00004 -0.00027 -0.00028 -0.00020 0.00012 0.00011 0.00019 0.00005 0.00003 0.00001 0.00016 0.00015 0.00012 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00007 -0.00029 -0.00030 -0.00023 -0.00024 0.00010 0.00010 0.00006 0.00006 0.00006 0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00007 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 0.00003 0.00006 0.00007 0.00004 0.00007 0.00008 0.00002 0.00005 0.00006 0.00003 0.00005 0.00007 0.00002 0.00004 0.00005 0.00002 0.00005 0.00006 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 2.04878 2.62272 2.62845 2.64978 2.04695 2.61926 2.04743 3.06859 2.63417 2.04935 2.62335 2.31273 4.22600 3.06489 3.06982 3.15540 2.78768 2.83506 2.83683 2.87237 2.05686 2.06294 2.87358 2.05998 2.06338 2.88807 2.06336 2.07062 2.88805 2.06344 2.07118 2.06284 2.07162 2.58117 2.56716 2.58123 2.55845 2.56221 2.61979 2.08930 2.09180 2.10209 2.13273 2.07558 2.07488 2.08281 2.10660 2.09376 2.14475 2.00767 2.13069 2.09562 2.07074 2.11682 1.95913 1.28699 1.96651 1.91301 1.81406 1.83804 2.55649 1.64235 1.96774 2.17008 2.04435 2.06872 1.98818 1.97108 1.96007 1.91959 1.85951 1.86853 1.96296 1.94561 1.90331 1.92290 1.85778 1.86602 1.96119 1.95328 1.89780 1.94316 1.88690 1.90360 1.93941 1.92435 1.86415 1.94599 1.88721 1.90349 1.94040 1.92056 1.86386 1.92795 1.92293 1.91109 1.92125 1.91141 1.86824 2.01530 1.98259 1.95452 1.83060 1.83137 1.83284 2.01431 2.01691 1.92306 1.84310 1.82355 1.82376 -3.13933 0.00009 0.00010 3.13951 -3.13478 0.00271 0.00899 -3.13671 3.13778 -0.01627 -0.00163 3.12750 3.13822 -0.00092 0.00071 -3.13843 -2.69887 3.09424 -0.65801 1.54830 0.45604 -0.03402 2.49691 -1.57997 0.02521 -3.12486 -3.12873 0.00438 -0.01721 3.13298 3.12687 -0.00613 1.19922 -2.96804 -0.89523 -2.95871 -0.84279 1.23003 2.85122 -1.31605 0.75677 -0.97742 1.13850 -3.07187 -3.12012 -0.95822 1.10343 1.05210 -3.06919 -1.00753 1.86824 -2.25305 -0.19139 -0.91451 1.24738 -2.97415 2.09567 -1.92427 -1.05389 1.20935 -3.00310 -0.87105 1.16352 1.01134 -3.13980 -1.10523 3.00127 0.87052 -1.15566 -1.00441 -3.13517 1.12184 -0.98242 -3.11742 1.14497 -3.05188 1.09630 -0.92449 1.08734 -1.04767 -3.06846 0.96824 3.10649 -1.15615 3.03661 -1.10833 0.91222 -1.10541 1.03284 3.05339 0.96026 3.08674 -1.14616 3.06467 -1.09204 0.95825 -1.15505 0.97142 3.02171 -0.95307 -3.08053 1.15316 -3.06046 1.09526 -0.95424 1.16141 -0.96605 -3.01555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.000885 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.211241e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.0842 1.3879 1.3909 1.4022 1.0832 1.3861 1.0835 1.6238 1.3939 1.0845 1.3882 1.2239 2.2363 1.6219 1.6245 1.67 1.4752 1.5002 1.5012 1.52 1.0885 1.0917 1.5206 1.0901 1.0919 1.5283 1.0919 1.0957 1.5283 1.0919 1.096 1.0916 1.0963 1.3659 1.3585 1.3659 1.3539 1.3559 1.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.7079 119.8511 120.4409 122.1957 118.9205 118.8837 119.3363 120.6995 119.9637 122.8885 115.0324 122.0753 120.0697 118.6451 121.285 112.2543 73.7435 112.6724 109.6142 103.9307 105.308 146.4874 94.0838 112.7426 124.3355 117.1352 118.5276 113.9177 112.9304 112.3049 109.9858 106.5431 107.0598 112.468 111.4726 109.0527 110.1743 106.4417 106.9139 112.3691 111.9159 108.7356 111.3352 108.112 109.0688 111.1203 110.2556 106.8081 111.498 108.1291 109.062 111.1748 110.0409 106.7907 110.4638 110.176 109.4972 110.0782 109.5174 107.0414 115.4734 113.5936 111.9838 104.8832 104.9312 105.0119 115.4113 115.5616 110.1814 105.6014 104.4809 104.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 5 11 11 11 12 12 12 31 31 31 5 5 5 11 11 11 12 12 12 30 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 34 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 35 36 37 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8727 0.0086 0.0033 179.8845 -179.6103 0.1561 0.514 -179.7196 179.7791 -0.9252 -0.1022 179.1935 179.8117 -0.0535 0.0436 -179.8217 -154.6064 177.2946 -37.6797 88.7365 26.1467 -1.9524 143.0734 -90.5104 1.435 -179.055 -179.263 0.247 -0.9794 179.517 179.1571 -0.3466 68.7118 -170.0544 -51.2954 -169.5195 -48.2856 70.4734 163.3782 -75.3879 43.3711 -56.0091 65.2248 -176.0162 -178.772 -54.9038 63.2217 60.2719 -175.8599 -57.7344 107.0408 -129.091 -10.9656 -52.3958 71.4724 -170.4021 120.09 -110.235 -60.3705 69.3045 -172.0703 -49.9131 66.6612 57.9422 -179.9006 -63.3263 171.9614 49.8775 -66.2121 -57.5457 -179.6296 64.2808 -56.2856 -178.6132 65.6035 -174.8585 62.8138 -52.9695 62.3028 -60.0249 -175.8082 55.4744 177.9853 -66.2463 173.9825 -63.5065 52.2618 -63.3362 59.1748 174.9431 55.0172 176.8539 -65.674 175.5916 -62.5716 54.9004 -66.181 55.6557 173.1278 -54.6065 -176.5009 66.0727 -175.3511 62.7545 -54.6719 66.5455 -55.3488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 9 No pseudopotential on this center. 37 9 No pseudopotential on this center. 37 37 37 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 0 294.94721919999984 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 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|15 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|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 F 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 F 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|34 F 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-0.02362 0.00538 0.00429 0.01120 0.27352 0.46351 0.00642 -0.00448 0.00680 0.01005 0.00369 1.10430 0.88503 0.21158 0.22140 0.20579 0.72948 0.50903 0.52170 0.50757 0.49829 0.26553 0.38258 0.20177 0.34679 -0.05048 0.07588 -0.05883 0.01564 0.01350 0.00741 0.00499 0.01650 0.27124 0.47726 0.01152 -0.02792 0.00592 0.00476 0.01174 0.27131 0.47404 0.01844 0.00628 0.00765 0.00951 0.00430 0.27120 0.47720 0.01185 -0.02744 0.00927 0.00488 0.00828 0.27135 0.47508 0.01964 0.01395 0.00740 0.00987 0.00422 0.27261 0.47878 0.01233 -0.02726 0.00647 0.01068 0.00503 0.27241 0.48260 0.03785 0.02534 0.00804 0.00888 0.00431 1.10542 0.88447 0.18117 0.15350 0.19872 0.81047 0.46260 0.41110 0.49363 0.30950 0.15764 0.12263 0.17594 0.26402 0.03622 0.03470 0.02115 0.05247 0.04285 0.04023 0.05666 0.05050 1.10545 0.88437 0.15481 0.15194 0.22554 0.81344 0.41297 0.40806 0.53934 0.29442 0.11891 0.10063 0.21679 0.30301 0.05190 0.03166 0.01900 0.03912 0.05102 0.03793 0.05378 0.05918 1.07786 0.91679 0.34395 0.40587 0.42607 1.08468 0.70989 0.80551 0.83777 0.89985 0.46834 0.59718 0.63329 -0.12185 -0.00696 0.00342 0.01156 0.00073 0.00082 0.00019 0.00138 0.00166 1.07786 0.91681 0.42117 0.32928 0.42539 1.08559 0.83074 0.68848 0.83724 0.89429 0.62303 0.42797 0.62984 -0.11367 0.00529 -0.00433 0.01281 0.00076 0.00007 0.00094 0.00204 0.00110 1.07786 0.91679 0.41435 0.41836 0.34312 1.08443 0.81961 0.82566 0.70875 0.90155 0.60892 0.62217 0.46520 -0.13291 0.01030 0.00774 -0.02037 0.00192 0.00140 0.00101 0.00019 0.00023 1.07786 0.91679 0.41116 0.33971 0.42499 1.08504 0.81540 0.70458 0.83627 0.89889 0.60411 0.44828 0.62674 -0.13429 0.00040 -0.00757 0.00473 0.00076 0.00019 0.00098 0.00164 0.00147 1.07786 0.91678 0.37102 0.38841 0.41648 1.08452 0.75262 0.77978 0.82279 0.90250 0.52004 0.55332 0.61208 -0.13745 0.00351 0.00450 -0.00614 0.00069 0.00090 0.00062 0.00086 0.00193 1.07786 0.91679 0.37468 0.42280 0.37854 1.08358 0.75698 0.83158 0.76200 0.90524 0.53946 0.63818 0.55089 -0.11644 -0.00348 0.01808 -0.00914 0.00082 0.00194 0.00040 0.00071 0.00042 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H C C F F F F F F 0.236094 -0.464772 -0.462579 -0.628151 0.188305 0.260692 -0.254809 0.244483 0.204397 -0.103239 -0.031162 0.239739 0.250624 0.389664 -0.182325 -0.237178 -0.369532 0.298015 0.225957 -0.347740 0.282799 0.240492 -0.615436 0.245486 0.208468 0.244755 0.198495 0.241368 0.160563 -0.065588 -0.073267 -0.097991 -0.092711 -0.076297 -0.058121 -0.067608 -0.131892 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.404628 -0.398255 -0.391987 -0.348609 -0.337490 0.029529 0.035278 0.039324 0.040794 0.047120 2.116144 1.829018 1.791491 1.194065 1.293010 0.165464 1.243550 1.137890 0.305523 0.192679 1.179728679042D+03 -13.3880 4.1403 2.0746 14.1663 -112.1779 -117.3935 -129.1687 9.5274 -3.2951 -2.6734 7.4021 2.1866 -9.5887 9.5274 -3.2951 -2.6734 -82.3781 4.7448 15.5171 -13.8769 1.5471 11.4697 -28.5668 -11.5572 -8.2139 -9.1179 -3556.5130 -1934.5492 -1406.6580 126.5051 360.9047 99.9804 76.7361 365.0911 139.0716 -926.8332 -835.2936 -608.0036 22.2554 104.5809 47.2781 0 -1183.7277096 3.722E-9 7.207E-6 5.5033075,1.6256607,-7.1289682,7.083366,-2.4498526,-1.9876233 C01 [X(C13H16B1F6N1)] -5.2672404 1.6289321 0.8162207 -0.000004220 0.000000895 0.000005123 -0.000001045 0.000001389 0.000002905 0.000003193 0.000014068 0.000010471 -0.000003447 -0.000001153 0.000004339 -0.000013249 0.000000060 -0.000001636 -0.000003704 -0.000000486 -0.000000906 -0.000001341 0.000006276 -0.000002240 -0.000002056 0.000000627 0.000007416 -0.000002435 -0.000000771 0.000004423 0.000007238 -0.000034034 -0.000016715 0.000004391 0.000019838 0.000005100 0.000003978 -0.000013401 -0.000001945 -0.000007634 0.000004873 0.000007191 0.000005448 0.000008960 -0.000007614 -0.000003971 0.000000388 0.000004063 0.000009609 0.000001242 -0.000000897 0.000005665 -0.000007885 -0.000001814 -0.000003769 -0.000004088 -0.000000681 0.000004430 -0.000003268 0.000004322 -0.000005394 -0.000001706 -0.000003705 -0.000002679 0.000002408 0.000003062 -0.000002427 0.000000815 0.000003212 -0.000000244 -0.000005632 0.000000982 0.000000742 -0.000004024 -0.000000730 0.000004237 -0.000002169 -0.000001897 0.000002997 -0.000000829 -0.000001028 0.000001335 -0.000001132 -0.000000429 0.000002312 -0.000002639 0.000000404 0.000000385 -0.000002252 -0.000000671 -0.000001084 -0.000025499 0.000001111 0.000013116 0.000004898 -0.000005755 0.000004000 0.000014057 0.000002847 -0.000004491 0.000023687 -0.000003257 -0.000001846 0.000008067 -0.000009054 0.000004302 -0.000000121 -0.000003606 -0.000012540 -0.000005840 -0.000003976 0.000000197 0.000004377 0.000001585 294.94721919999984 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,14.4,21.4/rA:37nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:1.6755,4.097,-1.1563;.988,3.3141,-.8568;1.4301,2.0004,-.7864;-.3307,3.6313,-.5483;.5854,.9471,-.408;2.4615,1.7808,-1.0338;-1.1984,2.6231,-.1588;-.6814,4.6548,-.6062;-2.2282,2.8575,.0874;1.0833,-.5963,-.325;.1623,-1.3889,-.4708;-1.046,-.5879,.3582;-.7191,1.3221,-.0904;-1.642,.2527,.3349;-2.2014,.4447,1.7136;-2.7112,-.0346,-.6789;-2.9778,-.7919,2.1361;-1.3543,.6471,2.3664;-2.8433,1.327,1.6787;-3.5009,-1.269,-.2729;-2.2034,-.1628,-1.635;-3.3436,.8538,-.7341;-4.082,-1.1247,1.1332;-3.391,-.61,3.1303;-2.2844,-1.635,2.2306;-4.2897,-1.4259,-1.0115;-2.8443,-2.1454,-.3199;-4.5904,-2.0456,1.4249;-4.8338,-.327,1.1387;2.122,-.9826,-1.5093;1.6788,-.8983,1.1559;3.3485,-.3863,-1.4326;2.3851,-2.313,-1.5892;1.6417,-.6422,-2.7419;2.154,-2.1516,1.3465;2.6667,-.0669,1.5699;.6831,-.7562,2.1099; Gaussian 16 GINC-IRENE4786 PENASFRA cf3_benzopiperidine_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.94721919999984 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,14.4,21.4/rA:37nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:1.6755,4.097,-1.1563;.988,3.3141,-.8568;1.4301,2.0004,-.7864;-.3307,3.6313,-.5483;.5854,.9471,-.408;2.4615,1.7808,-1.0338;-1.1984,2.6231,-.1588;-.6814,4.6548,-.6062;-2.2282,2.8575,.0874;1.0833,-.5963,-.325;.1623,-1.3889,-.4708;-1.046,-.5879,.3582;-.7191,1.3221,-.0904;-1.642,.2527,.3349;-2.2014,.4447,1.7136;-2.7112,-.0346,-.6789;-2.9778,-.7919,2.1361;-1.3543,.6472,2.3664;-2.8433,1.327,1.6787;-3.5009,-1.269,-.2729;-2.2034,-.1628,-1.635;-3.3436,.8538,-.7341;-4.082,-1.1247,1.1332;-3.391,-.61,3.1303;-2.2844,-1.635,2.2306;-4.2897,-1.4259,-1.0115;-2.8443,-2.1454,-.3199;-4.5904,-2.0456,1.4249;-4.8338,-.327,1.1387;2.122,-.9826,-1.5093;1.6788,-.8983,1.1559;3.3485,-.3863,-1.4326;2.3851,-2.3129,-1.5892;1.6417,-.6422,-2.7419;2.154,-2.1516,1.3465;2.6667,-.0669,1.5699;.6831,-.7562,2.1099; cf3_benzopiperidine_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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.0842 1.3879 1.3909 1.4022 1.0832 1.3861 1.0835 1.6238 1.3939 1.0845 1.3882 1.2239 2.2363 1.6219 1.6245 1.67 1.4752 1.5002 1.5012 1.52 1.0885 1.0917 1.5206 1.0901 1.0919 1.5283 1.0919 1.0957 1.5283 1.0919 1.096 1.0916 1.0963 1.3659 1.3585 1.3659 1.3539 1.3559 1.3863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.7079 119.8511 120.4409 122.1957 118.9205 118.8837 119.3363 120.6995 119.9637 122.8885 115.0324 122.0753 120.0697 118.6451 121.285 112.2543 73.7435 112.6724 109.6142 103.9307 105.308 146.4874 94.0838 112.7426 124.3355 117.1352 118.5276 113.9177 112.9304 112.3049 109.9858 106.5431 107.0598 112.468 111.4726 109.0527 110.1743 106.4417 106.9139 112.3691 111.9159 108.7356 111.3352 108.112 109.0688 111.1203 110.2556 106.8081 111.498 108.1291 109.062 111.1748 110.0409 106.7907 110.4638 110.176 109.4972 110.0782 109.5174 107.0414 115.4734 113.5936 111.9838 104.8832 104.9312 105.0119 115.4113 115.5616 110.1814 105.6014 104.4809 104.495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 5 11 11 11 12 12 12 31 31 31 5 5 5 11 11 11 12 12 12 30 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 34 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 35 36 37 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.8727 0.0086 0.0033 179.8845 -179.6103 0.1561 0.514 -179.7196 179.7791 -0.9252 -0.1022 179.1935 179.8117 -0.0535 0.0436 -179.8217 -154.6064 177.2946 -37.6797 88.7365 26.1467 -1.9524 143.0734 -90.5104 1.435 -179.055 -179.263 0.247 -0.9794 179.517 179.1571 -0.3466 68.7118 -170.0544 -51.2954 -169.5195 -48.2856 70.4734 163.3782 -75.3879 43.3711 -56.0091 65.2248 -176.0162 -178.772 -54.9038 63.2217 60.2719 -175.8599 -57.7344 107.0408 -129.091 -10.9656 -52.3958 71.4724 -170.4021 120.09 -110.235 -60.3705 69.3045 -172.0703 -49.9131 66.6612 57.9422 -179.9006 -63.3263 171.9614 49.8775 -66.2121 -57.5457 -179.6296 64.2808 -56.2856 -178.6132 65.6035 -174.8585 62.8138 -52.9695 62.3028 -60.0249 -175.8082 55.4744 177.9853 -66.2463 173.9825 -63.5065 52.2618 -63.3362 59.1748 174.9431 55.0172 176.8539 -65.674 175.5916 -62.5716 54.9004 -66.181 55.6557 173.1278 -54.6065 -176.5009 66.0727 -175.3511 62.7545 -54.6719 66.5455 -55.3488 -172.7753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00216 0.00368 0.00490 0.00525 0.00739 0.00964 0.01150 0.01377 0.01718 0.01759 0.01834 0.01883 0.02103 0.02188 0.02335 0.02478 0.02624 0.02763 0.02977 0.03308 0.03741 0.03835 0.03906 0.03980 0.04032 0.04234 0.04459 0.04776 0.05139 0.05417 0.05650 0.05991 0.06395 0.06693 0.07017 0.07060 0.07243 0.07501 0.07853 0.07970 0.08308 0.08585 0.08677 0.10333 0.11131 0.11623 0.11957 0.12175 0.12572 0.12831 0.14514 0.14718 0.17857 0.18265 0.18922 0.19030 0.19521 0.19721 0.19934 0.20298 0.20431 0.21632 0.22340 0.22777 0.23224 0.24033 0.25854 0.25930 0.26114 0.26375 0.26645 0.28627 0.28893 0.29118 0.29327 0.30114 0.30631 0.31823 0.32499 0.33266 0.33360 0.33497 0.34272 0.34315 0.34372 0.34478 0.34569 0.34939 0.35028 0.35407 0.36121 0.36267 0.36405 0.36742 0.39261 0.42582 0.46890 0.48222 0.50021 0.50320 0.51590 0.57382 0.73550 8.20682 Angle between quadratic step and forces= 73.76 degrees. 1 2 0.00015765 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 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 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 2.04879 2.62272 2.62845 2.64977 2.04695 2.61927 2.04743 3.06851 2.63417 2.04935 2.62335 2.31283 4.22600 3.06493 3.06982 3.15583 2.78774 2.83502 2.83687 2.87239 2.05688 2.06294 2.87356 2.05999 2.06338 2.88806 2.06336 2.07062 2.88805 2.06344 2.07118 2.06284 2.07161 2.58117 2.56724 2.58119 2.55844 2.56224 2.61980 2.08930 2.09180 2.10209 2.13272 2.07555 2.07491 2.08281 2.10660 2.09376 2.14481 2.00769 2.13062 2.09561 2.07075 2.11682 1.95921 1.28707 1.96650 1.91313 1.81393 1.83797 2.55669 1.64207 1.96773 2.17006 2.04439 2.06870 1.98824 1.97101 1.96009 1.91961 1.85953 1.86855 1.96294 1.94556 1.90333 1.92290 1.85776 1.86600 1.96121 1.95330 1.89779 1.94317 1.88691 1.90361 1.93942 1.92432 1.86415 1.94601 1.88721 1.90349 1.94037 1.92058 1.86385 1.92796 1.92293 1.91109 1.92123 1.91144 1.86823 2.01539 1.98258 1.95449 1.83056 1.83140 1.83280 2.01431 2.01693 1.92303 1.84309 1.82354 1.82378 -3.13937 0.00015 0.00006 3.13958 -3.13479 0.00272 0.00897 -3.13670 3.13774 -0.01615 -0.00178 3.12752 3.13831 -0.00093 0.00076 -3.13848 -2.69839 3.09437 -0.65763 1.54874 0.45635 -0.03408 2.49710 -1.57971 0.02505 -3.12510 -3.12873 0.00431 -0.01709 3.13316 3.12688 -0.00605 1.19925 -2.96801 -0.89527 -2.95867 -0.84274 1.22999 2.85149 -1.31577 0.75697 -0.97754 1.13839 -3.07206 -3.12016 -0.95825 1.10343 1.05194 -3.06933 -1.00766 1.86821 -2.25306 -0.19139 -0.91448 1.24743 -2.97408 2.09597 -1.92396 -1.05366 1.20959 -3.00319 -0.87115 1.16346 1.01128 -3.13986 -1.10525 3.00129 0.87053 -1.15562 -1.00436 -3.13513 1.12191 -0.98237 -3.11739 1.14500 -3.05186 1.09631 -0.92449 1.08739 -1.04763 -3.06843 0.96821 3.10643 -1.15622 3.03657 -1.10840 0.91214 -1.10542 1.03279 3.05333 0.96023 3.08668 -1.14623 3.06465 -1.09208 0.95819 -1.15508 0.97138 3.02165 -0.95306 -3.08052 1.15319 -3.06045 1.09527 -0.95420 1.16144 -0.96602 -3.01550 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00040 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00008 0.00002 0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00000 -0.00006 -0.00004 -0.00000 -0.00012 0.00017 0.00004 -0.00011 0.00020 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00011 0.00004 0.00004 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 -0.00007 0.00002 -0.00001 0.00002 -0.00002 0.00006 -0.00007 0.00013 0.00001 -0.00005 0.00001 -0.00001 0.00005 -0.00041 -0.00010 -0.00023 -0.00034 -0.00027 0.00003 -0.00010 -0.00020 0.00011 0.00016 -0.00002 0.00004 -0.00008 -0.00014 -0.00002 -0.00008 -0.00004 -0.00005 0.00002 -0.00000 -0.00002 0.00006 -0.00019 -0.00020 -0.00012 0.00013 0.00012 0.00019 0.00005 0.00007 0.00003 0.00016 0.00018 0.00014 0.00003 0.00005 0.00000 -0.00005 -0.00003 -0.00008 -0.00016 -0.00017 -0.00011 -0.00012 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00005 0.00005 0.00005 0.00008 0.00009 0.00007 0.00010 0.00011 0.00006 0.00009 0.00010 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 2.04879 2.62271 2.62845 2.64979 2.04695 2.61925 2.04742 3.06860 2.63417 2.04935 2.62336 2.31275 4.22601 3.06489 3.06982 3.15543 2.78771 2.83504 2.83685 2.87238 2.05687 2.06293 2.87358 2.05998 2.06338 2.88806 2.06336 2.07062 2.88805 2.06344 2.07119 2.06284 2.07162 2.58121 2.56715 2.58122 2.55845 2.56220 2.61981 2.08930 2.09180 2.10209 2.13272 2.07558 2.07488 2.08281 2.10660 2.09376 2.14477 2.00768 2.13066 2.09562 2.07074 2.11682 1.95915 1.28702 1.96650 1.91301 1.81410 1.83801 2.55658 1.64227 1.96772 2.17007 2.04436 2.06872 1.98820 1.97106 1.96007 1.91961 1.85953 1.86855 1.96292 1.94561 1.90331 1.92290 1.85778 1.86601 1.96122 1.95328 1.89780 1.94317 1.88690 1.90359 1.93940 1.92435 1.86416 1.94599 1.88722 1.90349 1.94040 1.92056 1.86385 1.92795 1.92292 1.91108 1.92125 1.91142 1.86823 2.01528 1.98262 1.95452 1.83059 1.83139 1.83282 2.01433 2.01692 1.92302 1.84310 1.82355 1.82376 -3.13936 0.00008 0.00006 3.13951 -3.13477 0.00271 0.00899 -3.13671 3.13779 -0.01622 -0.00165 3.12752 3.13826 -0.00092 0.00075 -3.13843 -2.69880 3.09427 -0.65787 1.54840 0.45607 -0.03404 2.49700 -1.57991 0.02515 -3.12494 -3.12875 0.00435 -0.01717 3.13302 3.12686 -0.00613 1.19921 -2.96806 -0.89525 -2.95868 -0.84276 1.23005 2.85130 -1.31596 0.75685 -0.97741 1.13851 -3.07187 -3.12011 -0.95818 1.10345 1.05211 -3.06915 -1.00752 1.86824 -2.25302 -0.19138 -0.91453 1.24740 -2.97415 2.09580 -1.92413 -1.05377 1.20948 -3.00315 -0.87113 1.16345 1.01130 -3.13987 -1.10528 3.00126 0.87048 -1.15568 -1.00441 -3.13519 1.12183 -0.98237 -3.11737 1.14501 -3.05184 1.09634 -0.92445 1.08742 -1.04758 -3.06838 0.96826 3.10651 -1.15613 3.03664 -1.10830 0.91225 -1.10536 1.03289 3.05343 0.96024 3.08671 -1.14620 3.06464 -1.09207 0.95821 -1.15507 0.97141 3.02168 -0.95308 -3.08054 1.15315 -3.06049 1.09524 -0.95426 1.16140 -0.96606 -3.01556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.000674 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.233535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 12 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.0842 1.3879 1.3909 1.4022 1.0832 1.3861 1.0835 1.6238 1.3939 1.0845 1.3882 1.2239 2.2363 1.6219 1.6245 1.67 1.4752 1.5002 1.5012 1.52 1.0885 1.0917 1.5206 1.0901 1.0919 1.5283 1.0919 1.0957 1.5283 1.0919 1.096 1.0916 1.0963 1.3659 1.3585 1.3659 1.3539 1.3559 1.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 5 11 11 12 12 30 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 12 30 31 30 31 30 31 31 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.7079 119.8511 120.4409 122.1957 118.9205 118.8837 119.3363 120.6995 119.9637 122.8885 115.0324 122.0753 120.0697 118.6451 121.285 112.2543 73.7435 112.6724 109.6142 103.9307 105.308 146.4874 94.0838 112.7426 124.3355 117.1352 118.5276 113.9177 112.9304 112.3049 109.9858 106.5431 107.0598 112.468 111.4726 109.0527 110.1743 106.4417 106.9139 112.3691 111.9159 108.7356 111.3352 108.112 109.0688 111.1203 110.2556 106.8081 111.498 108.1291 109.062 111.1748 110.0409 106.7907 110.4638 110.176 109.4972 110.0782 109.5174 107.0414 115.4734 113.5936 111.9838 104.8832 104.9312 105.0119 115.4113 115.5616 110.1814 105.6014 104.4809 104.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 3 13 13 13 13 3 3 10 10 4 4 9 9 5 5 5 11 11 11 12 12 12 31 31 31 5 5 5 11 11 11 12 12 12 30 30 30 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 12 30 31 11 12 30 31 7 14 7 14 5 14 5 14 32 33 34 32 33 34 32 33 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-65.674 175.5916 -62.5716 54.9004 -66.181 55.6557 173.1278 -54.6065 -176.5009 66.0727 -175.3511 62.7545 -54.6719 66.5455 -55.3488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084175 0.000000 2.143143 1.387884 0.000000 2.147390 1.390915 2.411839 0.000000 3.416228 2.442578 1.402198 2.839728 0.000000 2.449018 2.133912 1.083200 3.384751 2.146347 0.000000 3.380354 2.396847 2.773209 1.386055 2.460316 3.856214 0.000000 2.483718 2.155749 3.396606 1.083451 3.923172 4.280285 2.143617 0.000000 4.280436 3.382866 3.857648 2.145581 3.436809 4.940679 1.084467 2.470563 0.000000 4.802980 3.947463 2.659988 4.463366 1.623785 2.837667 3.949472 5.546789 4.802619 0.000000 5.731993 4.790519 3.632406 5.044998 2.374846 3.956147 4.247986 6.103833 4.904953 1.223897 0.000000 5.625746 4.564943 3.760369 4.374391 2.367419 4.455518 3.255940 5.343101 3.652667 2.236305 1.669995 0.000000 3.817123 2.733007 2.358671 2.386020 1.393944 3.349143 1.388214 3.372589 2.160273 2.642670 2.875949 1.989017 0.000000 5.292286 4.208180 3.707990 3.730248 2.448490 4.587740 2.461599 4.602915 2.681471 2.929742 2.568894 1.030654 1.475210 0.000000 6.050287 5.001211 4.675218 4.332466 3.538300 5.574623 3.042580 5.041473 2.909818 4.003626 3.704129 2.058674 2.494285 1.500228 0.000000 6.044941 4.992892 4.615497 4.372959 3.450293 5.493539 3.102005 5.110316 3.030653 3.852167 3.183473 2.038320 2.481036 1.501209 2.492760 0.000000 7.509612 6.445412 5.980553 5.811864 4.710895 6.800998 4.482723 6.516083 4.251723 4.752717 4.124602 2.633286 3.811550 2.473840 1.520004 2.927280 0.000000 5.787065 4.794490 4.418561 4.295143 3.398408 5.235147 3.210165 5.034870 3.292927 3.838176 3.807211 2.377591 2.625770 2.089335 1.088454 3.402935 2.181674 0.000000 6.010783 5.005554 4.979138 4.072170 4.031676 5.975356 2.786022 4.579123 2.291973 4.809607 4.585860 2.939517 2.764432 2.098411 1.091658 2.725817 2.171853 1.775446 0.000000 7.507979 6.441684 5.938587 5.842884 4.650450 6.740242 4.523613 6.568998 4.333353 4.633585 3.670430 2.624601 3.805989 2.477996 2.927742 1.520621 2.510884 3.904536 3.313737 0.000000 5.781157 4.783251 4.313000 4.368482 3.242671 5.089328 3.309186 5.155988 3.477037 3.564640 2.907814 2.343780 2.606552 2.090053 3.403260 1.090102 3.900831 4.169904 3.689161 2.182271 0.000000 5.990656 4.982999 4.909710 4.102024 3.943585 5.886321 2.839565 4.642266 2.435918 4.676289 4.170185 2.924141 2.742580 2.097529 2.731878 1.091892 3.328665 3.689577 2.509178 2.178062 1.773467 0.000000 8.102887 7.026168 6.620696 6.286449 5.334005 7.480345 4.902076 6.927600 4.515353 5.393138 4.544890 3.178943 4.335097 2.913432 2.517227 2.520173 1.528296 3.478578 2.800534 1.528290 3.480961 2.818979 0.000000 8.136340 7.104240 6.737751 6.394220 5.545761 7.570214 5.106686 7.001464 4.757594 5.653260 5.118618 3.630940 4.609212 3.408448 2.129440 3.911930 1.091881 2.512445 2.481705 3.468124 4.931325 4.132556 2.174962 0.000000 7.746468 6.688305 6.009612 6.266837 4.675976 6.696874 5.001997 7.083646 4.977876 4.353374 3.652959 2.477037 4.072041 2.751308 2.144593 3.347966 1.095725 2.468146 3.064374 2.807350 4.137228 4.013158 2.166983 1.756342 0.000000 8.130626 7.095400 6.671243 6.439222 5.455385 7.474117 5.165023 7.082249 4.879025 5.479827 4.484801 3.619336 4.598803 3.411832 3.909738 2.130233 3.468450 4.931934 4.111928 1.091927 2.517240 2.483785 2.175673 4.315917 3.817828 0.000000 7.752174 6.691812 5.972888 6.304037 4.618857 6.639052 5.047135 7.141591 5.057141 4.222107 3.103954 2.473756 4.073413 2.761344 3.355128 2.145267 2.807420 4.151433 4.006508 1.096024 2.463913 3.068579 2.164482 3.815728 2.660616 1.756420 0.000000 9.146365 8.065379 7.583271 7.366553 6.253345 8.391476 5.984190 8.018747 5.604414 6.111814 5.158761 3.978115 5.350202 3.894032 3.462989 3.464354 2.162892 4.313917 3.806763 2.161651 4.313408 3.823925 1.091608 2.531338 2.476982 2.531878 2.470443 0.000000 8.198194 7.150712 6.954087 6.228368 5.777840 7.898439 4.858281 6.716026 4.246838 6.101475 5.355309 3.876190 4.600161 3.342189 2.802829 2.809783 2.157734 3.816241 2.643825 2.157987 3.826140 2.668790 1.096251 2.475494 3.066407 2.475272 3.064679 1.759198 0.000000 5.111379 4.491405 3.146289 5.312901 2.701392 2.824472 5.084272 6.360376 6.018314 1.621893 2.254828 3.698621 3.923810 4.369691 5.578157 4.994796 6.271632 5.455377 6.336532 5.764310 4.404215 5.817725 6.744788 7.215127 5.816263 6.446220 5.237479 7.402444 7.471643 0.000000 5.504459 4.719303 3.498051 5.240186 2.654535 3.547511 4.733615 6.285875 5.523851 1.624480 2.277423 2.856119 3.497585 3.609217 4.143778 4.835805 4.759900 3.612948 5.067038 5.385924 4.837550 5.645055 5.765294 5.448417 4.171947 6.371720 4.918539 6.379058 6.537728 2.703073 0.000000 4.793305 4.426798 3.129567 5.519036 3.234597 2.375345 5.599440 6.506619 6.628185 2.530178 3.475982 4.749693 4.611430 5.332643 6.433550 6.116512 7.274779 6.133215 7.138214 7.002699 5.560111 6.841781 7.895592 8.141954 6.834319 7.720074 6.533255 8.599129 8.577059 1.365894 3.122514 0.000000 6.463663 5.843958 4.490139 6.617663 3.906682 4.131988 6.265197 7.675905 7.129379 2.497982 2.654410 4.305959 5.009595 5.148024 6.288844 5.656172 6.704701 6.196133 7.159978 6.121066 5.067556 6.601370 7.116664 7.651020 6.070861 6.758223 5.383912 7.603613 7.968651 1.358524 3.167917 2.159739 0.000000 4.997586 4.430927 3.294221 5.192787 3.014727 3.075843 5.039918 6.165729 5.935409 2.480898 2.811422 4.103323 4.057324 4.587970 5.983448 4.855145 6.719857 6.060701 6.598058 5.738841 4.029870 5.578730 6.928849 7.733763 6.412876 6.228093 5.315039 7.626950 7.555821 1.365909 3.906296 2.166287 2.161616 0.000000 6.748218 6.007300 4.723580 6.573131 3.891077 4.607012 6.025147 7.627557 6.773518 2.521789 2.801943 3.696177 4.731334 4.605756 5.083775 5.679263 5.367266 4.602274 6.097844 5.947970 5.641936 6.601863 6.323500 6.025426 4.554957 6.899772 5.268725 6.745668 7.225096 3.085982 1.353869 3.502380 2.949219 4.388079 0.000000 5.074759 4.487549 3.369740 5.210387 3.045020 3.199325 5.016356 6.183855 5.891572 2.525491 3.490587 3.940022 4.018624 4.493547 4.897003 5.829251 5.718959 4.160804 5.684594 6.548259 5.830850 6.502288 6.844986 6.278997 5.235323 7.543290 6.185662 7.523411 7.517427 3.258323 1.355878 3.095503 3.886398 4.469119 2.158416 0.000000 5.933501 5.045893 4.067568 5.229139 3.041443 4.413867 4.484046 6.206257 5.062140 2.472808 2.707682 2.467084 3.335645 3.094249 3.149510 4.451927 3.661173 2.487145 4.118355 4.842137 4.765341 5.186003 4.878057 4.202517 3.097241 5.909305 4.502925 5.471904 5.618199 3.901339 1.386338 4.448680 4.359381 4.946873 2.166465 2.168249 0.000000 0.3872395 0.2407875 0.2048908 1 -1183.72770962 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 8.12D+01 3.73D+00. AX will form 54 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 8.25D+00 3.64D-01. 111 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 3.06D-01 8.22D-02. 111 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 3.57D-03 6.55D-03. 111 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 3.65D-05 5.01D-04. 111 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 2.38D-07 2.93D-05. 110 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 1.53D-09 2.92D-06. 41 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 8.60D-12 1.78D-07. 3 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 4.86D-14 1.35D-08. 2 vectors produced by pass 9 Test12= 3.94D-14 1.00D-09 XBig12= 2.96D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 822 with 114 vectors. Isotropic polarizability for W= 0.000000 191.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.404628 -0.398255 -0.391987 -0.348609 -0.337490 0.029529 0.035278 0.039324 0.040794 0.047120 2.116144 1.829018 1.791490 1.194065 1.293010 0.165464 1.243550 1.137890 0.305524 0.192679 1.179728678151D+03 PT100174.200S Tue Jun 6 18:46:07 2023 -24.80685 -14.56876 -10.48836 -10.48372 -10.36236 -10.35995 -10.35118 -10.31564 -10.31410 -10.31330 -10.30884 -10.30442 -10.29918 -10.29502 -10.29366 -6.80352 -1.39025 -1.38425 -1.30258 -1.30098 -1.29551 -1.29519 -1.14365 -0.97998 -0.94101 -0.90941 -0.86968 -0.86297 -0.80148 -0.79606 -0.77316 -0.77231 -0.74715 -0.71823 -0.70225 -0.68545 -0.65938 -0.65798 -0.65293 -0.64932 -0.64438 -0.63468 -0.62132 -0.60533 -0.59843 -0.57997 -0.55413 -0.55295 -0.54976 -0.54269 -0.53890 -0.53374 -0.53322 -0.53084 -0.52271 -0.52047 -0.50694 -0.50491 -0.50016 -0.48976 -0.48908 -0.48026 -0.47918 -0.47729 -0.47301 -0.47123 -0.45350 -0.44463 -0.43980 -0.43428 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 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|15 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|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|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 F 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 F 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|34 F 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|35 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 F 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 F 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 0.27207 0.49344 0.02065 -0.04664 0.00851 0.00964 0.00624 1.10442 0.88466 0.23135 0.23637 0.17027 0.75682 0.52283 0.52920 0.43324 0.45783 0.19356 0.21246 0.34664 0.24107 -0.02713 0.10136 0.01113 0.00404 0.00809 0.00836 0.01659 0.02161 1.10444 0.88463 0.23019 0.23616 0.16992 0.75738 0.52294 0.52627 0.43042 0.45713 0.28566 0.16776 0.34987 -0.14224 0.19165 0.23704 -0.00562 0.00439 0.00503 0.01033 0.02230 0.01692 1.10440 0.88469 0.23392 0.23141 0.17399 0.75488 0.52705 0.52144 0.44081 0.45164 0.17767 0.25993 0.34474 0.30995 0.01808 0.12087 0.01389 0.00553 0.01000 0.00547 0.01901 0.01877 1.10451 0.88464 0.22223 0.24244 0.16260 0.75658 0.50752 0.55532 0.41381 0.43838 0.18047 0.25931 0.33859 -0.34578 0.11813 -0.00569 -0.07903 0.00498 0.00999 0.00826 0.01818 0.01623 0.27261 0.48146 0.01418 -0.05437 0.01453 0.00498 0.00592 1.10436 0.88464 0.22858 0.23556 0.17964 0.75079 0.51520 0.52622 0.45050 0.45324 0.25453 0.15674 0.36844 0.08250 0.16213 -0.18365 0.02812 0.00481 0.00514 0.01209 0.02071 0.01451 0.27202 0.49233 0.01676 -0.05025 0.00534 0.01361 0.00571 0.27194 0.48974 0.04069 -0.03212 0.01387 0.00495 0.00653 1.13163 0.85485 0.17060 0.17577 0.17093 0.60024 0.38912 0.40029 0.38110 0.24259 0.24215 0.14085 0.14664 0.11170 -0.10622 -0.00960 -0.03878 0.02413 0.02433 0.01334 0.01550 0.02206 0.26144 0.55517 0.18770 0.01433 0.00464 0.00540 0.00249 0.25905 0.37176 0.05685 0.02946 0.01601 0.01978 0.00736 1.10448 0.88458 0.22169 0.21257 0.19498 0.75326 0.50637 0.49299 0.48531 0.42636 0.15983 0.12343 0.37302 -0.12806 -0.32136 0.20940 -0.03619 0.00640 0.01192 0.01293 0.02131 0.03413 1.09542 0.89592 0.26253 0.26870 0.25459 0.86137 0.60870 0.61852 0.60112 0.66825 0.40586 0.42462 0.38340 -0.56397 -0.10549 -0.02137 -0.08560 0.00941 0.00848 0.00558 0.00441 0.00989 1.10446 0.88477 0.22563 0.22627 0.17575 0.74556 0.53619 0.53827 0.44253 0.49595 0.31881 0.29233 0.16905 -0.07328 0.04905 0.02110 -0.04163 0.01923 0.01833 0.00842 0.00967 0.01585 1.10447 0.88476 0.19895 0.22643 0.20157 0.74602 0.48756 0.53942 0.48956 0.49625 0.22360 0.29223 0.26027 -0.04166 -0.01132 0.04073 0.02667 0.01327 0.02184 0.00745 0.01186 0.01725 1.10428 0.88498 0.21323 0.20971 0.21806 0.73003 0.51674 0.50852 0.51899 0.50082 0.26488 0.26005 0.32842 0.10242 -0.03825 -0.00383 -0.00644 0.01409 0.01068 0.00628 0.00774 0.01812 0.27208 0.45850 -0.02320 -0.02685 0.01039 0.00454 0.00652 0.27399 0.46494 0.01668 -0.00221 0.00746 0.01020 0.00298 1.10428 0.88499 0.21668 0.20918 0.21493 0.73031 0.51793 0.50650 0.51974 0.49733 0.33035 0.25350 0.26809 0.09850 0.01798 -0.04150 -0.03795 0.01301 0.01445 0.00746 0.00676 0.01520 0.27196 0.46389 -0.01591 -0.02362 0.00538 0.00429 0.01120 0.27352 0.46351 0.00642 -0.00448 0.00680 0.01005 0.00369 1.10430 0.88503 0.21158 0.22140 0.20579 0.72948 0.50903 0.52170 0.50757 0.49829 0.26553 0.38258 0.20177 0.34679 -0.05048 0.07588 -0.05883 0.01564 0.01350 0.00741 0.00499 0.01650 0.27124 0.47726 0.01152 -0.02792 0.00592 0.00476 0.01174 0.27131 0.47404 0.01844 0.00628 0.00765 0.00951 0.00430 0.27120 0.47720 0.01185 -0.02744 0.00927 0.00488 0.00828 0.27135 0.47508 0.01964 0.01395 0.00740 0.00987 0.00422 0.27261 0.47878 0.01233 -0.02726 0.00647 0.01068 0.00503 0.27241 0.48260 0.03785 0.02534 0.00804 0.00888 0.00431 1.10542 0.88447 0.18117 0.15350 0.19872 0.81047 0.46260 0.41110 0.49363 0.30950 0.15764 0.12263 0.17594 0.26402 0.03622 0.03470 0.02115 0.05247 0.04285 0.04023 0.05666 0.05050 1.10545 0.88437 0.15481 0.15194 0.22554 0.81344 0.41297 0.40806 0.53934 0.29442 0.11891 0.10063 0.21679 0.30301 0.05190 0.03166 0.01900 0.03912 0.05102 0.03793 0.05378 0.05918 1.07786 0.91679 0.34395 0.40587 0.42607 1.08468 0.70989 0.80551 0.83777 0.89985 0.46834 0.59718 0.63329 -0.12185 -0.00696 0.00342 0.01156 0.00073 0.00082 0.00019 0.00138 0.00166 1.07786 0.91681 0.42117 0.32928 0.42539 1.08559 0.83074 0.68848 0.83724 0.89429 0.62303 0.42797 0.62984 -0.11367 0.00529 -0.00433 0.01281 0.00076 0.00007 0.00094 0.00204 0.00110 1.07786 0.91679 0.41435 0.41836 0.34312 1.08443 0.81961 0.82566 0.70875 0.90155 0.60892 0.62217 0.46520 -0.13291 0.01030 0.00774 -0.02037 0.00192 0.00140 0.00101 0.00019 0.00023 1.07786 0.91679 0.41116 0.33971 0.42499 1.08504 0.81540 0.70458 0.83627 0.89889 0.60411 0.44828 0.62674 -0.13429 0.00040 -0.00757 0.00473 0.00076 0.00019 0.00098 0.00164 0.00147 1.07786 0.91678 0.37102 0.38841 0.41648 1.08452 0.75262 0.77978 0.82279 0.90250 0.52004 0.55332 0.61208 -0.13745 0.00351 0.00450 -0.00614 0.00069 0.00090 0.00062 0.00086 0.00193 1.07786 0.91679 0.37468 0.42280 0.37854 1.08358 0.75698 0.83158 0.76200 0.90524 0.53946 0.63818 0.55089 -0.11644 -0.00348 0.01808 -0.00914 0.00082 0.00194 0.00040 0.00071 0.00042 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H C C F F F F F F 0.236094 -0.464772 -0.462579 -0.628151 0.188305 0.260691 -0.254809 0.244483 0.204397 -0.103239 -0.031162 0.239739 0.250624 0.389664 -0.182325 -0.237178 -0.369532 0.298015 0.225957 -0.347740 0.282799 0.240492 -0.615436 0.245486 0.208468 0.244755 0.198495 0.241368 0.160563 -0.065588 -0.073267 -0.097991 -0.092711 -0.076297 -0.058121 -0.067608 -0.131892 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 32 33 34 35 36 37 C C C C C B C N C C C C C C C F F F F F F -0.228678 -0.201888 -0.383668 0.188305 -0.050411 -0.134401 0.250624 0.629403 0.341648 0.286113 0.084422 0.095510 -0.213505 -0.065588 -0.073267 -0.097991 -0.092711 -0.076297 -0.058121 -0.067608 -0.131892 0.00000 208.693 6.162 209.337 -17.448 -11.253 155.507 197.932 -0.996 200.915 -11.392 -6.395 155.389 -6.2579 0.0005 0.0006 0.0008 4.3361 9.1758 25.2775 44.6877 59.5236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1103 44.6582 59.2882 61.9746 66.2587 70.7645 97.3994 121.7550 136.4096 187.3382 191.7767 236.4110 251.2826 264.6446 277.9621 289.4127 307.5603 321.1343 336.1115 385.5615 461.7575 482.3049 498.0719 507.3443 520.2046 522.5390 530.1095 531.5881 557.3688 632.9458 651.3818 659.0270 698.3804 751.1100 782.5696 786.0876 792.0727 813.6499 819.9929 850.1421 865.4961 890.5566 898.2011 925.0516 927.8349 961.3154 976.4596 987.9150 1029.0687 1036.0403 1046.4484 1048.8002 1058.2959 1067.5988 1076.5130 1082.0228 1101.3589 1110.1983 1121.9164 1154.4380 1172.6879 1184.3701 1196.6578 1198.0657 1232.5889 1243.6098 1281.7021 1288.7532 1299.8177 1310.7520 1323.3962 1330.3866 1355.7012 1364.1643 1400.5014 1403.2887 1405.2915 1416.0913 1443.6383 1473.1723 1491.3731 1493.9553 1499.1353 1500.5846 1508.4353 1515.6836 1537.1870 1645.6383 1686.8353 2389.3095 3047.1510 3055.7566 3058.4738 3092.5054 3100.2866 3116.0232 3119.2445 3122.2356 3156.4584 3173.3489 3191.9520 3199.0259 3214.6781 3221.6149 3332.7649 8.4066 14.2138 4.0446 8.5022 5.6533 4.9926 4.4426 11.1555 5.8166 4.1309 4.7981 5.5224 1.9412 14.8049 10.2194 6.0873 8.4235 3.3563 3.8494 2.0994 3.0173 3.9437 3.3572 8.6004 4.7791 17.5939 9.7754 2.5366 3.6186 6.7035 4.3481 6.7168 11.2833 3.2812 1.8845 3.5053 2.6696 3.0710 1.4622 3.7184 3.8240 1.5839 1.3957 2.7123 1.9708 2.7221 1.7045 1.4055 1.3623 2.7038 5.6635 3.1105 1.9927 2.5882 3.7892 2.3062 4.2927 2.3567 2.8802 1.0842 1.6337 1.6554 1.7625 1.5016 2.9932 1.5418 7.4160 1.3968 3.3424 1.2366 2.7331 1.8387 1.3515 1.3006 1.4949 1.3873 1.4061 1.3605 1.2914 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