Gaussian 16 GINC-IRENE6153 PENASFRA cl_benzopiperidine_hydride AS64L-G16RevC.02 22-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 227.84139999999996 -1 1 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2869,3.1947,-.4229;2.3816,2.6033,-.3425;2.4543,1.2891,.1039;1.1563,3.1642,-.6794;1.3199,.4799,.2237;3.4171,.8713,.3739;.0049,2.3949,-.5798;1.0918,4.1911,-1.0188;-.9552,2.8259,-.8381;1.3535,-1.0231,.823;.6026,-1.155,1.7598;.1149,1.083,-.1455;-1.1095,.2624,-.032;-1.8674,.539,1.2341;-1.9988,.2896,-1.24;-2.982,-.4797,1.4095;-1.1406,.4988,2.0445;-2.2509,1.5587,1.1516;-3.1059,-.742,-1.0845;-1.3608,.0858,-2.0996;-2.4084,1.2966,-1.3303;-3.909,-.5072,.1946;-3.5321,-.2304,2.3193;-2.5376,-1.469,1.5666;-3.7469,-.6877,-1.9669;-2.6619,-1.7436,-1.0734;-4.6615,-1.289,.3141;-4.4451,.4466,.1213;.6534,-2.2398,-.5414;3.0561,-1.5914,1.3187; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_benzopiperidine_hydride.log nprocshared=128 mem=30GB chk=cl_benzopiperidine_hydride.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 cl_benzopiperidine_hydride 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0843 1.3899 1.389 1.3985 1.0836 1.3884 1.0835 1.6184 1.3972 1.0837 1.3863 1.2079 1.9576 1.8621 1.4783 1.5013 1.5003 1.5201 1.0894 1.0926 1.5212 1.0898 1.0909 1.5283 1.092 1.0959 1.5285 1.0919 1.0957 1.0917 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.7287 119.8839 120.3866 122.1512 119.4043 118.444 119.3716 120.7436 119.8847 123.5171 115.2923 121.1033 119.8221 118.7514 121.4264 112.0696 108.1626 113.6376 104.498 109.186 108.8365 124.0345 117.0281 118.9249 112.3693 114.7775 112.1101 110.1227 106.4841 106.5874 112.2527 112.1332 108.9519 109.6842 106.5381 107.8157 112.329 111.1765 109.0952 111.4133 108.2117 108.9117 111.1503 110.0988 106.9154 111.3274 108.1119 109.0294 111.1126 110.1744 106.9507 110.4461 110.1189 109.513 110.1052 109.5425 107.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 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 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.8362 0.4245 0.481 -179.2582 179.6297 -0.2858 -0.688 179.3965 -176.1896 0.4388 3.552 -179.8195 179.8323 -0.0395 -0.2514 179.8768 123.4992 -121.8357 -0.8716 -52.9404 61.7247 -177.3112 -1.2174 -179.9173 175.4998 -3.2001 1.0418 179.7186 -178.8278 -0.151 98.3165 -132.0222 -80.4525 49.2088 -170.8308 -48.8915 67.3111 58.1458 -179.9149 -63.7123 171.6848 49.8722 -67.1201 -58.5263 179.661 62.6687 -55.6637 -178.1457 65.9735 -174.1164 63.4017 -52.4791 62.8422 -59.6397 -175.5206 56.6571 178.9703 -65.0985 174.9357 -62.7512 53.18 -62.4908 59.8223 175.7536 54.5144 176.3353 -66.2071 175.2895 -62.8896 54.568 -66.4311 55.3899 172.8475 -55.0953 -176.9244 65.6085 -175.6591 62.5118 -54.9553 65.9929 -55.8362 -173.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00673 0.00759 0.00826 0.01129 0.01477 0.01748 0.02161 0.02188 0.02208 0.02238 0.02258 0.02275 0.02639 0.02888 0.03589 0.04035 0.04289 0.04639 0.04961 0.05140 0.05352 0.05812 0.05959 0.06124 0.06880 0.07175 0.08022 0.08145 0.08219 0.08504 0.09016 0.09195 0.09223 0.10482 0.12032 0.12656 0.14074 0.15813 0.15977 0.16023 0.16031 0.16092 0.16370 0.17215 0.19012 0.20163 0.21826 0.21994 0.22912 0.23396 0.24267 0.24567 0.24754 0.25903 0.27932 0.28662 0.28910 0.29523 0.31058 0.31549 0.33467 0.34056 0.34310 0.34465 0.34542 0.34591 0.34613 0.34674 0.34813 0.34849 0.35341 0.35484 0.35568 0.35682 0.36101 0.39355 0.41619 0.43193 0.46067 0.46823 0.48177 0.49579 0.78277 -1.61052935e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.05156 2.63279 2.62146 2.64004 2.04992 2.62897 2.05162 3.05163 2.66705 2.05101 2.63866 2.26818 3.64745 3.64514 2.69011 2.74799 2.73715 2.88132 2.06042 2.09784 2.88594 2.06484 2.09784 2.88993 2.06945 2.06957 2.88973 2.06980 2.06962 2.06855 2.07667 2.09439 2.10008 2.08867 2.14023 2.07579 2.06697 2.08127 2.10638 2.09552 2.14509 2.03773 2.09856 2.08707 2.10915 2.08697 2.02715 1.89655 1.95212 1.86768 1.84123 1.87159 2.10915 2.07353 2.10043 2.00788 2.05004 1.96516 1.92345 1.89584 1.92806 1.92689 1.91407 1.87494 1.91254 1.89326 1.95940 1.92575 1.89684 1.87589 1.93258 1.91641 1.88339 1.93122 1.91586 1.88310 1.93132 1.91447 1.88723 1.93097 1.91493 1.88377 1.92842 1.93079 1.90501 1.92973 1.90323 1.86525 -3.12877 -0.00878 0.00183 3.12182 -3.14062 -0.00618 0.01201 -3.13674 3.06112 -0.01599 -0.05898 -3.13608 3.12894 -0.01113 -0.00555 3.13757 2.39176 -1.78568 0.27708 -0.81649 1.28926 -2.93117 0.01671 -3.13738 -3.06221 0.06688 -0.00361 -3.13252 3.13951 0.01060 1.43834 -2.46920 -1.71568 0.65996 -2.80627 -0.69326 1.35904 1.06452 -3.10566 -1.05336 2.81628 0.71289 -1.35745 -1.07344 3.10635 1.03601 -0.96717 -3.10489 1.13000 -3.06152 1.08395 -0.96435 1.15901 -0.97871 -3.02700 0.99255 3.12782 -1.10513 3.07608 -1.07184 0.97840 -1.15438 0.98089 3.03112 0.91450 3.05733 -1.17823 3.04357 -1.09678 0.95084 -1.16316 0.97967 3.02729 -0.92831 -3.07176 1.16550 -3.05390 1.08583 -0.96010 1.15274 -0.99071 -3.03665 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00006 -0.00000 0.00003 -0.00027 -0.00003 -0.00004 0.00001 -0.00005 -0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00007 -0.00002 0.00005 0.00000 -0.00001 -0.00005 -0.00001 -0.00000 -0.00002 -0.00004 0.00005 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00012 0.00011 0.00008 -0.00008 -0.00001 -0.00007 0.00005 -0.00005 -0.00001 0.00012 -0.00003 0.00017 0.00005 -0.00021 0.00012 0.00002 0.00012 -0.00006 -0.00009 -0.00002 0.00012 -0.00008 0.00013 -0.00009 -0.00017 -0.00013 0.00019 0.00008 0.00012 -0.00002 -0.00017 0.00005 0.00003 0.00012 -0.00002 0.00008 -0.00007 0.00002 0.00008 -0.00010 -0.00001 0.00009 -0.00003 0.00003 0.00004 -0.00012 -0.00002 0.00020 0.00022 -0.00024 -0.00022 -0.00017 -0.00039 0.00027 0.00005 0.00015 0.00004 0.00013 0.00002 -0.00035 -0.00011 -0.00012 0.00011 -0.00031 -0.00033 -0.00038 -0.00021 -0.00023 -0.00027 0.00012 0.00039 0.00002 0.00029 -0.00009 -0.00036 0.00014 -0.00013 -0.00044 -0.00007 -0.00018 0.00020 0.00047 0.00054 0.00063 0.00016 0.00022 0.00032 -0.00038 -0.00046 -0.00042 -0.00001 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-0.00020 -0.00023 -0.00024 -0.00028 -0.00031 -0.00032 -0.00009 -0.00012 -0.00014 -0.00005 -0.00013 -0.00018 -0.00024 -0.00031 -0.00037 -0.00023 -0.00031 -0.00037 0.00009 0.00016 0.00018 0.00006 0.00013 0.00015 0.00012 0.00019 0.00022 2.05157 2.63278 2.62146 2.64008 2.04995 2.62899 2.05162 3.05173 2.66706 2.05100 2.63866 2.26821 3.64744 3.64480 2.69009 2.74790 2.73719 2.88130 2.06038 2.09786 2.88598 2.06480 2.09784 2.88992 2.06947 2.06958 2.88972 2.06980 2.06959 2.06854 2.07668 2.09438 2.10005 2.08871 2.14026 2.07575 2.06698 2.08123 2.10636 2.09556 2.14508 2.03762 2.09870 2.08717 2.10910 2.08692 2.02707 1.89671 1.95199 1.86758 1.84143 1.87153 2.10927 2.07356 2.10029 2.00802 2.05030 1.96524 1.92347 1.89583 1.92806 1.92692 1.91398 1.87499 1.91251 1.89320 1.95930 1.92577 1.89690 1.87600 1.93252 1.91636 1.88348 1.93110 1.91603 1.88308 1.93135 1.91452 1.88723 1.93091 1.91496 1.88373 1.92853 1.93072 1.90501 1.92965 1.90329 1.86524 -3.12862 -0.00880 0.00191 3.12173 -3.14055 -0.00632 0.01214 -3.13681 3.06111 -0.01630 -0.05882 -3.13622 3.12872 -0.01124 -0.00556 3.13767 2.39130 -1.78619 0.27653 -0.81664 1.28905 -2.93142 0.01704 -3.13689 -3.06217 0.06708 -0.00374 -3.13281 3.13948 0.01042 1.43790 -2.46901 -1.71597 0.66030 -2.80554 -0.69250 1.35986 1.06457 -3.10558 -1.05321 2.81572 0.71236 -1.35802 -1.07336 3.10646 1.03608 -0.96716 -3.10466 1.13024 -3.06152 1.08417 -0.96413 1.15899 -0.97851 -3.02680 0.99235 3.12759 -1.10538 3.07580 -1.07214 0.97807 -1.15447 0.98077 3.03098 0.91445 3.05721 -1.17841 3.04333 -1.09710 0.95047 -1.16339 0.97937 3.02693 -0.92822 -3.07160 1.16568 -3.05385 1.08596 -0.95995 1.15286 -0.99052 -3.03643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.001328 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.825678e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0856 1.3932 1.3872 1.397 1.0848 1.3912 1.0857 1.6149 1.4113 1.0853 1.3963 1.2003 1.9301 1.9289 1.4235 1.4542 1.4484 1.5247 1.0903 1.1101 1.5272 1.0927 1.1101 1.5293 1.0951 1.0952 1.5292 1.0953 1.0952 1.0946 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.9997 120.3255 119.6718 122.6262 118.9339 118.4286 119.2478 120.6867 120.0642 122.9048 116.7532 120.2385 119.5802 120.8452 119.5745 116.1469 108.6643 111.8481 107.0101 105.4946 107.2341 120.8456 118.8048 120.3457 115.043 117.4586 112.5954 110.2054 108.6235 110.4694 110.4029 109.6681 107.4262 109.5806 108.476 112.2654 110.3374 108.6808 107.4806 110.7288 109.8021 107.9102 110.6507 109.7708 107.8936 110.6567 109.6912 108.1306 110.6366 109.7174 107.932 110.4905 110.6261 109.1492 110.5655 109.0471 106.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 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 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 -179.265 -0.5028 0.1048 178.867 -179.9442 -0.3539 0.6881 -179.7217 175.3891 -0.916 -3.3791 -179.6842 179.2749 -0.6375 -0.318 179.7696 137.0376 -102.3118 15.8756 -46.7816 73.869 -167.9436 0.9576 -179.7584 -175.4518 3.8322 -0.207 -179.48 179.8806 0.6076 82.411 -141.4749 -98.3013 37.8128 -160.7876 -39.721 77.8673 60.9923 -177.9412 -60.3528 161.3612 40.8454 -77.7764 -61.5036 177.9805 59.3588 -55.4147 -177.8972 64.7442 -175.412 62.1055 -55.2532 66.4066 -56.0759 -173.4346 56.8689 179.2108 -63.3195 176.2464 -61.4117 56.058 -66.1411 56.2008 173.6705 52.397 175.1724 -67.5076 174.3836 -62.841 54.479 -66.6442 56.1312 173.4512 -53.188 -175.9987 66.778 -174.9757 62.2136 -55.0097 66.047 -56.7637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 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 17 No pseudopotential on this center. 30 17 No pseudopotential on this center. 30 30 30 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 0 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2869,3.1947,-.4229;2.3816,2.6033,-.3425;2.4543,1.2891,.1039;1.1564,3.1642,-.6794;1.3199,.48,.2237;3.4171,.8714,.3739;.0049,2.3949,-.5798;1.0918,4.1911,-1.0188;-.9552,2.8259,-.8381;1.3535,-1.0231,.823;.6026,-1.155,1.7598;.1149,1.083,-.1455;-1.1095,.2624,-.032;-1.8674,.539,1.2341;-1.9988,.2896,-1.24;-2.982,-.4796,1.4095;-1.1406,.4988,2.0445;-2.2509,1.5587,1.1516;-3.1059,-.742,-1.0845;-1.3608,.0858,-2.0996;-2.4084,1.2966,-1.3303;-3.909,-.5072,.1946;-3.5321,-.2304,2.3193;-2.5376,-1.469,1.5666;-3.7469,-.6877,-1.9669;-2.6619,-1.7436,-1.0734;-4.6615,-1.289,.3141;-4.4451,.4466,.1213;.6534,-2.2398,-.5415;3.0561,-1.5914,1.3187; 0.000000 1.084282 0.000000 2.145261 1.389896 0.000000 2.146130 1.389028 2.411294 0.000000 3.414207 2.440581 1.398510 2.836790 0.000000 2.459631 2.141269 1.083640 3.387823 2.138634 0.000000 3.381693 2.397654 2.773103 1.388380 2.458048 3.856662 0.000000 2.483166 2.154548 3.396870 1.083497 3.920274 4.285689 2.144907 0.000000 4.278293 3.380801 3.856727 2.144371 3.436190 4.940277 1.083653 2.467153 0.000000 4.804141 3.945384 2.659853 4.452980 1.618440 2.837050 3.933078 5.536096 4.785842 0.000000 5.557885 4.659405 3.484922 4.991190 2.355313 3.734774 4.293374 6.044942 5.002407 1.207921 0.000000 3.820693 2.736469 2.361700 2.387651 1.397198 3.349489 1.386262 3.373030 2.159295 2.628267 2.979425 0.000000 5.298987 4.214767 3.711229 3.738114 2.452507 4.585339 2.467688 4.610265 2.691727 2.906836 2.854972 1.478309 0.000000 6.030376 4.980131 4.529610 4.438055 3.344183 5.364349 3.200033 5.212571 3.218147 3.603234 3.040840 2.475630 1.501337 0.000000 6.086544 5.034610 4.757689 4.304961 3.632201 5.681131 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4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 30 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 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 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 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 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|14 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 0.27329 0.49991 0.04862 -0.03779 0.01170 0.00693 0.00587 1.10439 0.88473 0.22926 0.22572 0.18515 0.75207 0.51629 0.51395 0.45697 0.44823 0.22023 0.22346 0.34049 0.32236 0.05492 0.04310 -0.00367 0.00800 0.00787 0.00833 0.01550 0.01927 1.10444 0.88469 0.23349 0.22405 0.17849 0.75655 0.52665 0.51019 0.44328 0.45319 0.25067 0.19687 0.33767 -0.17601 -0.04913 -0.04146 0.02582 0.00562 0.00905 0.00903 0.01824 0.01777 1.10440 0.88472 0.23807 0.21839 0.18292 0.75324 0.53260 0.50110 0.45237 0.43910 0.16118 0.27869 0.35389 0.06465 -0.00271 0.06344 0.04228 0.00470 0.01309 0.00688 0.01965 0.01536 1.10452 0.88470 0.22610 0.22854 0.17184 0.76115 0.51562 0.53281 0.43311 0.46209 0.14734 0.28589 0.31778 -0.02016 -0.45900 -0.19202 -0.01446 0.00524 0.01099 0.00615 0.01496 0.01743 0.27321 0.48110 0.06578 -0.01077 0.01157 0.00704 0.00682 1.10437 0.88468 0.22976 0.22324 0.18903 0.75069 0.51850 0.50662 0.46344 0.45590 0.22251 0.20827 0.36084 -0.08473 0.11453 -0.20063 0.03399 0.00566 0.00892 0.00861 0.01704 0.01595 0.27328 0.49934 0.04587 -0.04313 0.00434 0.01259 0.00762 0.27342 0.49398 0.06863 -0.01138 0.01188 0.00612 0.00704 1.13275 0.85483 0.13664 0.15475 0.13516 0.62449 0.35550 0.38708 0.36137 0.31419 0.18040 0.12849 0.13850 0.19917 0.13253 0.12994 0.13777 0.02284 0.03434 0.03561 0.03310 0.02040 0.27004 0.52103 0.23840 -0.04336 0.00580 0.00204 0.00430 1.10453 0.88472 0.21490 0.21852 0.18981 0.75773 0.50334 0.50676 0.46440 0.42068 0.10302 0.16685 0.35778 0.82182 -0.05082 0.08504 -0.04299 0.00958 0.01335 0.01043 0.03432 0.03027 1.09531 0.89601 0.23826 0.32856 0.22878 0.83882 0.55920 0.71587 0.54643 0.69496 0.32990 0.59367 0.30493 -0.55554 -0.22243 -0.00445 -0.12876 0.00804 0.01045 0.00464 0.00373 0.00706 1.10444 0.88490 0.21662 0.21347 0.19674 0.74436 0.51778 0.51624 0.47967 0.44984 0.29494 0.28224 0.21495 0.05760 0.00946 0.08472 0.00259 0.01788 0.02169 0.01306 0.01111 0.01836 1.10443 0.88493 0.20891 0.21362 0.20514 0.74189 0.50555 0.51525 0.49353 0.46011 0.24893 0.29100 0.25526 -0.16186 -0.01984 -0.05010 0.00813 0.01685 0.02198 0.00929 0.01161 0.02272 1.10431 0.88501 0.21272 0.21442 0.21161 0.73575 0.51408 0.51551 0.50661 0.47407 0.25638 0.29326 0.29415 0.09024 -0.04702 -0.02801 0.01016 0.01418 0.01417 0.00418 0.00902 0.01590 0.27511 0.46512 0.05447 0.02048 0.00912 0.00482 0.00785 0.27302 0.48351 0.09010 -0.00017 0.00582 0.01050 0.00309 1.10431 0.88500 0.21391 0.21361 0.21076 0.73589 0.51300 0.51342 0.50726 0.47556 0.28471 0.29276 0.27447 0.31592 0.04910 -0.02282 0.00086 0.01281 0.01616 0.00544 0.00847 0.01468 0.27511 0.47610 0.04306 -0.00094 0.00627 0.00447 0.01003 0.27368 0.48408 0.10197 -0.00134 0.00594 0.01055 0.00329 1.10432 0.88506 0.21127 0.21614 0.20900 0.73273 0.50704 0.51083 0.51296 0.48538 0.29545 0.35642 0.20847 0.07395 -0.06375 0.04247 -0.04084 0.01711 0.01384 0.00600 0.00392 0.01831 0.27363 0.48966 0.05732 -0.01829 0.00644 0.00475 0.01072 0.27245 0.47194 0.04630 0.03008 0.00695 0.01036 0.00420 0.27376 0.48922 0.05611 -0.00919 0.00809 0.00470 0.00908 0.27253 0.47527 0.04150 0.02933 0.00687 0.01035 0.00423 0.27406 0.48788 0.05402 -0.02085 0.00760 0.00972 0.00458 0.27339 0.48710 0.06826 0.02281 0.00664 0.00999 0.00441 0.77750 1.18746 0.89416 1.08892 0.98256 1.06279 -0.08114 -0.09394 -0.03046 -0.04927 1.54189 1.54401 1.54501 0.42895 0.42504 0.42325 0.38523 0.36309 0.35220 1.02814 0.96617 0.94149 0.61499 0.50623 0.44016 0.00256 0.00146 0.00480 0.00160 0.00079 0.77750 1.18747 0.89400 1.08919 0.98144 1.06011 -0.11608 -0.06061 -0.07152 -0.05885 1.54545 1.54217 1.54321 0.42241 0.42849 0.42659 0.34796 0.38151 0.37069 0.92569 1.02432 0.99489 0.41402 0.60974 0.53799 0.00129 0.00401 0.00090 0.00317 0.00194 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 H C C C C H C H H B H C N C C C H H C H H C H H H H H H Cl Cl 0.191465 -0.576622 0.080829 -0.327998 0.559350 0.165252 -0.037212 0.200097 0.150316 -0.649855 0.001748 -0.804037 0.506534 -0.352674 0.012659 -0.300693 0.163032 0.134133 -0.625287 0.185903 0.121823 -0.306087 0.175780 0.157735 0.168228 0.159923 0.183002 0.127400 -0.255670 -0.209075 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.285526 -0.278622 -0.270611 -0.263455 -0.228726 0.072655 0.078730 0.086217 0.088858 0.097531 2.166615 1.563161 1.915614 1.471783 1.608045 0.134692 0.116990 0.114436 0.124670 0.117532 1.424073845277D+03 -8.1164 5.9963 -2.7121 10.4492 -127.3755 -127.3691 -119.2644 11.4413 -8.0258 1.7640 -2.7058 -2.6994 5.4053 11.4413 -8.0258 1.7640 -48.4354 9.5611 -65.6856 -30.9714 23.1346 -43.4926 -33.6564 3.5963 -29.3106 11.9220 -3413.2918 -1892.8083 -900.7673 43.6896 -229.6167 3.0644 157.1259 -198.9518 222.5240 -889.0954 -754.6448 -474.8726 96.5224 -78.3869 4.6846 0 -1428.4035418 9.87E-9 1.401E-5 -2.0117221,-2.0069597,4.0186818,8.5063388,-5.9669978,1.3115218 C01 [X(C11H15B1Cl2N1)] -3.1413128 2.4275913 -0.7813433 0.000006670 -0.000010282 -0.000009016 0.000005410 -0.000018594 0.000003122 -0.000004800 0.000019976 0.000006701 0.000006298 -0.000010640 -0.000021708 -0.000007805 -0.000025015 -0.000004955 0.000010889 -0.000013285 -0.000003592 -0.000014182 0.000011134 -0.000010991 0.000010360 -0.000007892 -0.000004274 0.000003791 -0.000010046 -0.000001270 0.000022810 -0.000041004 0.000010526 -0.000013310 -0.000001415 -0.000006734 0.000041791 -0.000000921 0.000007910 -0.000001177 0.000047583 0.000013495 0.000011703 -0.000002937 -0.000004717 -0.000018805 0.000000556 -0.000029080 0.000013150 -0.000010386 -0.000009941 -0.000008174 0.000004124 -0.000010003 -0.000004840 0.000009441 0.000001040 -0.000000752 -0.000013964 0.000006570 -0.000001968 -0.000007793 0.000010237 0.000006707 0.000004489 0.000011373 0.000003391 0.000030049 0.000004145 -0.000008362 0.000014934 0.000006546 0.000001360 0.000001490 0.000019649 -0.000009805 0.000000493 0.000009585 -0.000001249 0.000005391 0.000003443 0.000001928 0.000008107 0.000005519 -0.000006112 0.000009238 0.000010105 -0.000015183 -0.000008837 0.000015326 -0.000029731 0.000016005 -0.000029013 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.3844,3.0545,-.4827;2.4412,2.5238,-.398;2.4024,1.2618,.1909;1.2725,3.0903,-.8856;1.2223,.5243,.3147;3.3263,.8222,.5513;.076,2.391,-.7641;1.2845,4.0708,-1.3515;-.8434,2.8343,-1.1331;1.1859,-.9815,.8968;.298,-1.2302,1.6653;.0425,1.1269,-.172;-1.186,.4161,-.0631;-1.8418,.5148,1.231;-2.117,.5184,-1.168;-2.848,-.6183,1.3994;-1.0816,.4671,2.0111;-2.3593,1.4919,1.3304;-3.122,-.6294,-1.0985;-1.5521,.4724,-2.1022;-2.6734,1.479,-1.1617;-3.8516,-.627,.2455;-3.3645,-.5162,2.3596;-2.2928,-1.5622,1.4146;-3.8355,-.5458,-1.9252;-2.5741,-1.57,-1.2197;-4.5196,-1.4907,.3219;-4.4822,.2707,.3095;1.0144,-2.2111,-.5811;2.8143,-1.4307,1.828; Gaussian 16 GINC-IRENE6153 PENASFRA cl_benzopiperidine_hydride 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 0 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4HC3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;s5s7;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.3844,3.0545,-.4827;2.4412,2.5238,-.398;2.4024,1.2618,.1909;1.2725,3.0903,-.8856;1.2223,.5243,.3147;3.3262,.8222,.5513;.076,2.391,-.7641;1.2845,4.0709,-1.3515;-.8434,2.8343,-1.1331;1.1859,-.9815,.8968;.298,-1.2302,1.6653;.0425,1.1269,-.172;-1.186,.4161,-.0631;-1.8418,.5148,1.231;-2.117,.5184,-1.168;-2.848,-.6183,1.3994;-1.0816,.4671,2.0111;-2.3593,1.4919,1.3304;-3.122,-.6294,-1.0985;-1.5521,.4724,-2.1022;-2.6734,1.479,-1.1617;-3.8516,-.627,.2455;-3.3645,-.5162,2.3596;-2.2928,-1.5622,1.4146;-3.8355,-.5458,-1.9252;-2.5741,-1.57,-1.2197;-4.5196,-1.4907,.3219;-4.4822,.2707,.3095;1.0144,-2.2111,-.5811;2.8143,-1.4307,1.828; cl_benzopiperidine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 7 7 10 10 10 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 11 29 30 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0856 1.3932 1.3872 1.397 1.0848 1.3912 1.0857 1.6149 1.4113 1.0853 1.3963 1.2003 1.9301 1.9289 1.4235 1.4542 1.4484 1.5247 1.0903 1.1101 1.5272 1.0927 1.1101 1.5293 1.0951 1.0952 1.5292 1.0953 1.0952 1.0946 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 29 5 5 7 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 11 29 30 29 30 30 7 13 13 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.9997 120.3255 119.6718 122.6262 118.9339 118.4286 119.2478 120.6867 120.0642 122.9048 116.7532 120.2385 119.5802 120.8452 119.5745 116.1469 108.6643 111.8481 107.0101 105.4946 107.2341 120.8456 118.8048 120.3457 115.043 117.4586 112.5954 110.2054 108.6235 110.4694 110.4029 109.6681 107.4262 109.5806 108.476 112.2654 110.3374 108.6808 107.4806 110.7288 109.8021 107.9102 110.6507 109.7708 107.8936 110.6567 109.6912 108.1306 110.6366 109.7174 107.932 110.4905 110.6261 109.1492 110.5655 109.0471 106.871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 12 12 12 3 3 10 10 4 4 9 9 5 5 7 7 12 12 12 15 15 15 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 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 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 11 29 30 11 29 30 7 13 7 13 5 13 5 13 14 15 14 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.265 -0.5028 0.1048 178.867 -179.9442 -0.3539 0.6881 -179.7217 175.3891 -0.916 -3.3791 -179.6842 179.2749 -0.6375 -0.318 179.7696 137.0376 -102.3118 15.8756 -46.7816 73.869 -167.9436 0.9576 -179.7584 -175.4518 3.8322 -0.207 -179.48 179.8806 0.6076 82.411 -141.4749 -98.3013 37.8128 -160.7876 -39.721 77.8673 60.9923 -177.9412 -60.3528 161.3612 40.8454 -77.7764 -61.5036 177.9805 59.3588 -55.4147 -177.8972 64.7442 -175.412 62.1055 -55.2532 66.4066 -56.0759 -173.4346 56.8689 179.2108 -63.3195 176.2464 -61.4117 56.058 -66.1411 56.2008 173.6705 52.397 175.1724 -67.5076 174.3836 -62.841 54.479 -66.6442 56.1312 173.4512 -53.188 -175.9987 66.778 -174.9757 62.2136 -55.0097 66.047 -56.7637 -173.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00423 0.00481 0.00734 0.00878 0.00961 0.01293 0.01724 0.01748 0.01800 0.02159 0.02197 0.02428 0.02473 0.02658 0.03019 0.03233 0.03526 0.03851 0.03994 0.04018 0.04325 0.04490 0.04781 0.05086 0.05630 0.06148 0.06388 0.06910 0.07035 0.07593 0.07785 0.07983 0.08302 0.08744 0.09029 0.10277 0.10509 0.10868 0.11178 0.11587 0.11677 0.12126 0.12643 0.15175 0.15947 0.17744 0.18497 0.18566 0.18920 0.19176 0.19456 0.20106 0.21618 0.22967 0.23302 0.25634 0.25783 0.26655 0.26738 0.29004 0.29255 0.29309 0.29924 0.32436 0.33141 0.33276 0.33298 0.33464 0.33720 0.33932 0.34283 0.34905 0.35606 0.35753 0.35905 0.36058 0.36507 0.37670 0.40752 0.43800 0.47284 0.47430 0.51055 0.76921 Angle between quadratic step and forces= 64.89 degrees. 1 2 0.00050809 0.00000017 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.05156 2.63279 2.62146 2.64004 2.04992 2.62897 2.05162 3.05163 2.66705 2.05101 2.63866 2.26818 3.64745 3.64514 2.69011 2.74799 2.73715 2.88132 2.06042 2.09784 2.88594 2.06484 2.09784 2.88993 2.06945 2.06957 2.88973 2.06980 2.06962 2.06855 2.07667 2.09439 2.10008 2.08867 2.14023 2.07579 2.06697 2.08127 2.10638 2.09552 2.14509 2.03773 2.09856 2.08707 2.10915 2.08697 2.02715 1.89655 1.95212 1.86768 1.84123 1.87159 2.10915 2.07353 2.10043 2.00788 2.05004 1.96516 1.92345 1.89584 1.92806 1.92689 1.91407 1.87494 1.91254 1.89326 1.95940 1.92575 1.89684 1.87589 1.93258 1.91641 1.88339 1.93122 1.91586 1.88310 1.93132 1.91447 1.88723 1.93097 1.91493 1.88377 1.92842 1.93079 1.90501 1.92973 1.90323 1.86525 -3.12877 -0.00878 0.00183 3.12182 -3.14062 -0.00618 0.01201 -3.13674 3.06112 -0.01599 -0.05898 -3.13608 3.12894 -0.01113 -0.00555 3.13757 2.39176 -1.78568 0.27708 -0.81649 1.28926 -2.93117 0.01671 -3.13738 -3.06221 0.06688 -0.00361 -3.13252 3.13951 0.01060 1.43834 -2.46920 -1.71568 0.65996 -2.80627 -0.69326 1.35904 1.06452 -3.10566 -1.05336 2.81628 0.71289 -1.35745 -1.07344 3.10635 1.03601 -0.96717 -3.10489 1.13000 -3.06152 1.08395 -0.96435 1.15901 -0.97871 -3.02700 0.99255 3.12782 -1.10513 3.07608 -1.07184 0.97840 -1.15438 0.98089 3.03112 0.91450 3.05733 -1.17823 3.04357 -1.09678 0.95084 -1.16316 0.97967 3.02729 -0.92831 -3.07176 1.16550 -3.05390 1.08583 -0.96010 1.15274 -0.99071 -3.03665 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 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 0.00001 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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5.404858 1.930148 2.553735 3.500669 3.465876 4.344239 4.195291 4.623578 4.276168 5.361745 4.458604 4.012772 5.249185 5.183668 5.540314 3.916834 5.301109 3.700843 5.653320 6.096367 0.000000 5.077626 4.553354 3.177995 5.493705 2.940565 2.639672 5.368743 6.535845 6.351184 1.928925 2.529508 4.269017 4.794751 5.081402 6.090405 5.736303 4.337384 5.962837 6.666754 6.175295 6.893435 6.898113 6.268641 5.125506 7.686990 6.192137 7.487204 7.644603 3.106826 0.000000 0.5891177 0.3763330 0.2785849 2 -1428.40354177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.65D-14 1.08D-09 XBig12= 9.20D+01 3.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.65D-14 1.08D-09 XBig12= 8.29D+00 3.39D-01. 90 vectors produced by pass 2 Test12= 2.65D-14 1.08D-09 XBig12= 2.49D-01 5.76D-02. 90 vectors produced by pass 3 Test12= 2.65D-14 1.08D-09 XBig12= 3.08D-03 5.08D-03. 90 vectors produced by pass 4 Test12= 2.65D-14 1.08D-09 XBig12= 2.84D-05 4.02D-04. 90 vectors produced by pass 5 Test12= 2.65D-14 1.08D-09 XBig12= 2.61D-07 4.45D-05. 90 vectors produced by pass 6 Test12= 2.65D-14 1.08D-09 XBig12= 2.09D-09 3.58D-06. 39 vectors produced by pass 7 Test12= 2.65D-14 1.08D-09 XBig12= 1.32D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 2.65D-14 1.08D-09 XBig12= 8.24D-14 1.93D-08. 3 vectors produced by pass 9 Test12= 2.65D-14 1.08D-09 XBig12= 5.41D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 675 with 93 vectors. Isotropic polarizability for W= 0.000000 209.67 Bohr**3. 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4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 30 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 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 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 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 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|14 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 0.27329 0.49991 0.04862 -0.03779 0.01170 0.00693 0.00587 1.10439 0.88473 0.22926 0.22572 0.18515 0.75208 0.51629 0.51395 0.45697 0.44823 0.22023 0.22346 0.34049 0.32236 0.05492 0.04310 -0.00367 0.00800 0.00787 0.00833 0.01550 0.01927 1.10444 0.88469 0.23349 0.22405 0.17849 0.75655 0.52665 0.51019 0.44328 0.45319 0.25067 0.19687 0.33767 -0.17601 -0.04913 -0.04146 0.02582 0.00562 0.00905 0.00903 0.01824 0.01777 1.10440 0.88472 0.23807 0.21839 0.18292 0.75324 0.53260 0.50110 0.45237 0.43910 0.16118 0.27869 0.35389 0.06465 -0.00271 0.06344 0.04228 0.00470 0.01309 0.00688 0.01965 0.01536 1.10452 0.88470 0.22610 0.22854 0.17184 0.76115 0.51562 0.53281 0.43311 0.46209 0.14734 0.28589 0.31778 -0.02016 -0.45900 -0.19202 -0.01446 0.00524 0.01099 0.00615 0.01496 0.01743 0.27321 0.48110 0.06578 -0.01077 0.01157 0.00704 0.00682 1.10437 0.88468 0.22976 0.22324 0.18903 0.75069 0.51850 0.50662 0.46344 0.45590 0.22251 0.20827 0.36084 -0.08473 0.11453 -0.20063 0.03399 0.00566 0.00892 0.00861 0.01704 0.01595 0.27328 0.49934 0.04587 -0.04313 0.00434 0.01259 0.00762 0.27342 0.49398 0.06863 -0.01138 0.01188 0.00612 0.00704 1.13275 0.85483 0.13664 0.15475 0.13516 0.62449 0.35550 0.38708 0.36137 0.31419 0.18040 0.12849 0.13850 0.19917 0.13253 0.12994 0.13777 0.02284 0.03434 0.03561 0.03310 0.02040 0.27004 0.52103 0.23840 -0.04336 0.00580 0.00204 0.00430 1.10453 0.88472 0.21490 0.21852 0.18981 0.75773 0.50334 0.50676 0.46440 0.42068 0.10302 0.16685 0.35779 0.82182 -0.05082 0.08504 -0.04299 0.00958 0.01335 0.01043 0.03432 0.03027 1.09531 0.89601 0.23826 0.32856 0.22878 0.83882 0.55920 0.71587 0.54643 0.69496 0.32990 0.59367 0.30493 -0.55554 -0.22243 -0.00445 -0.12876 0.00804 0.01045 0.00464 0.00373 0.00706 1.10444 0.88490 0.21662 0.21347 0.19674 0.74436 0.51778 0.51624 0.47967 0.44984 0.29494 0.28224 0.21495 0.05760 0.00946 0.08472 0.00259 0.01788 0.02169 0.01306 0.01111 0.01836 1.10443 0.88493 0.20891 0.21362 0.20514 0.74189 0.50555 0.51525 0.49353 0.46011 0.24893 0.29100 0.25526 -0.16186 -0.01984 -0.05010 0.00813 0.01685 0.02198 0.00929 0.01161 0.02272 1.10431 0.88501 0.21272 0.21442 0.21161 0.73575 0.51408 0.51551 0.50661 0.47407 0.25638 0.29326 0.29415 0.09024 -0.04702 -0.02801 0.01016 0.01418 0.01417 0.00418 0.00902 0.01590 0.27511 0.46512 0.05447 0.02048 0.00912 0.00482 0.00785 0.27302 0.48351 0.09010 -0.00017 0.00582 0.01050 0.00309 1.10431 0.88500 0.21391 0.21361 0.21076 0.73589 0.51300 0.51342 0.50726 0.47556 0.28471 0.29276 0.27447 0.31592 0.04910 -0.02282 0.00086 0.01281 0.01616 0.00544 0.00847 0.01468 0.27511 0.47610 0.04306 -0.00094 0.00627 0.00447 0.01003 0.27368 0.48408 0.10197 -0.00134 0.00594 0.01055 0.00329 1.10432 0.88506 0.21127 0.21614 0.20900 0.73273 0.50704 0.51083 0.51296 0.48538 0.29545 0.35642 0.20847 0.07395 -0.06375 0.04247 -0.04084 0.01711 0.01384 0.00600 0.00392 0.01831 0.27363 0.48966 0.05732 -0.01829 0.00644 0.00475 0.01072 0.27245 0.47194 0.04630 0.03008 0.00694 0.01036 0.00420 0.27376 0.48922 0.05611 -0.00919 0.00809 0.00470 0.00908 0.27253 0.47527 0.04150 0.02933 0.00687 0.01035 0.00423 0.27406 0.48788 0.05402 -0.02085 0.00760 0.00972 0.00458 0.27339 0.48710 0.06826 0.02281 0.00664 0.00999 0.00441 0.77750 1.18746 0.89416 1.08892 0.98256 1.06279 -0.08114 -0.09394 -0.03046 -0.04927 1.54189 1.54401 1.54501 0.42895 0.42504 0.42325 0.38523 0.36309 0.35220 1.02814 0.96617 0.94149 0.61499 0.50623 0.44016 0.00256 0.00146 0.00480 0.00160 0.00079 0.77750 1.18747 0.89400 1.08919 0.98144 1.06011 -0.11608 -0.06061 -0.07152 -0.05885 1.54545 1.54217 1.54321 0.42241 0.42849 0.42659 0.34796 0.38151 0.37069 0.92569 1.02432 0.99489 0.41402 0.60974 0.53799 0.00129 0.00401 0.00090 0.00317 0.00194 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 H C C C C H C H H B H C N C C C H H C H H C H H H H H H Cl Cl 0.191465 -0.576622 0.080829 -0.327998 0.559350 0.165252 -0.037212 0.200097 0.150316 -0.649855 0.001749 -0.804037 0.506534 -0.352674 0.012659 -0.300693 0.163032 0.134133 -0.625287 0.185903 0.121823 -0.306087 0.175780 0.157735 0.168228 0.159923 0.183002 0.127400 -0.255670 -0.209075 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 13 14 15 16 19 22 29 30 C C C C C B C N C C C C C Cl Cl -0.385157 0.246082 -0.127901 0.559350 0.113103 -0.648107 -0.804037 0.506534 -0.055509 0.320385 0.032822 -0.297136 0.004316 -0.255670 -0.209075 -1.00000 237.843 10.917 216.101 11.238 -18.942 175.057 209.944 3.591 200.182 9.789 -13.595 172.458 -25.4492 -21.7957 0.0019 0.0021 0.0026 12.9124 49.7861 69.7930 90.9845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0159 67.3168 90.7544 108.6894 119.4524 154.7053 186.6664 219.5019 249.7984 278.5890 287.2996 307.8929 337.9253 403.7419 457.0224 475.3986 479.7541 507.6819 564.0678 579.8939 609.1161 634.7768 642.5149 745.7049 763.2992 797.1323 798.9733 838.4432 856.5288 879.0121 892.9468 932.8740 960.6156 973.9498 985.8783 1012.4352 1032.3697 1052.4507 1058.3336 1069.3308 1083.4727 1090.9726 1133.5450 1163.1260 1171.1348 1180.4967 1185.1302 1190.3499 1262.2206 1275.7850 1300.9859 1304.3808 1307.8001 1322.9466 1357.4367 1371.1509 1390.9653 1395.3995 1396.6435 1431.3519 1478.8368 1484.6380 1487.8511 1491.4149 1497.0208 1510.0931 1523.2338 1633.5280 1659.0490 2539.1176 2877.1030 2883.7750 3013.1543 3043.7331 3045.2090 3074.2633 3092.8406 3094.7562 3099.3238 3124.4668 3164.2790 3179.0272 3192.2837 3202.0177 13.3748 3.1510 6.8392 4.2872 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