Gaussian 16 GINC-IRENE4664 PENASFRA cl_biphenylene_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=300 263.8735 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;s19;s19;s19;/rC:.1065,1.0915,-.0221;-.4864,2.3687,.0523;-1.8591,1.7255,.0339;-1.247,.4544,-.0555;-3.2161,1.8701,.0618;-1.9511,-.7077,-.1325;-3.964,.6656,-.0033;-3.7177,2.828,.1268;-3.3626,-.5776,-.0949;-5.0466,.7199,.0161;-3.9894,-1.4616,-.1446;.2704,3.503,.0904;-.1409,4.5043,.1439;1.6718,3.2942,.053;2.3292,4.1584,.0782;2.238,2.0329,-.014;1.4518,.8484,-.0516;3.3164,1.947,-.0428;2.0223,-.6302,-.074;-1.2485,-1.9686,-.2433;-1.3688,-2.7676,.9886;-2.4028,-3.0982,1.1463;-.7203,-3.6435,.9045;-1.044,-2.1706,1.8374;-1.6541,-2.7374,-1.4273;-.9979,-3.6041,-1.5216;-2.6902,-3.0858,-1.3548;-1.5485,-2.1139,-2.3164;.2418,-1.558,-.521;1.0383,-1.3473,-.8271;2.0185,-1.5201,1.5274;3.5215,-.9213,-1.066; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_biphenylene_h2.log nprocshared=128 mem=30GB chk=cl_biphenylene_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 cl_biphenylene_h2 Add virtual bond connecting atoms H30 and H29 Dist= 1.66D+00. Add virtual bond connecting atoms H29 and N20 Dist= 2.97D+00. Add virtual bond connecting atoms H30 and B19 Dist= 2.71D+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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4101 1.4963 1.3674 1.5161 1.364 1.4136 1.365 1.361 1.4193 1.0832 1.418 1.4477 1.384 1.0842 1.0848 1.0838 1.4174 1.0861 1.3842 1.4221 1.0822 1.585 1.4317 1.832 1.8212 1.4732 1.4688 1.5706 1.097 1.0931 1.0874 1.0912 1.0955 1.0911 0.8789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.3716 125.1575 144.466 89.7581 121.4261 148.8096 89.4361 148.7545 121.8092 90.4281 146.3873 123.1841 115.6563 123.7334 120.6101 115.7944 119.8008 124.4048 122.4378 118.8709 118.691 121.1106 119.9449 118.9433 123.993 115.1683 120.8387 118.725 122.6823 118.5926 122.2797 118.7627 118.957 113.2831 121.3488 125.335 103.141 116.1082 116.944 102.4175 101.4886 113.5914 111.638 112.5522 104.2596 111.5722 111.5406 104.8504 111.1382 108.773 109.3065 109.1933 109.5641 108.827 108.6209 111.9754 109.3346 108.7789 108.9847 109.0984 124.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 20 20 29 29 30 30 1 1 -1 -2 182.9489 estimate D2E/DX2|estimate D2E/DX2 189.8906 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.5754 -178.7696 179.9381 0.5932 -0.6171 179.0773 -179.7206 -0.0262 -0.6499 177.3633 178.2536 -3.7332 -0.6091 179.6158 178.3115 -1.4636 179.7663 -0.1441 1.0313 -178.8792 0.574 -179.2239 -179.5633 0.6388 179.7935 -0.0834 0.0581 -179.8187 179.3132 -0.6244 -1.0519 179.0105 -0.2599 179.9411 179.6211 -0.1779 0.8296 -179.5734 -179.236 0.3609 109.9157 -123.7114 -10.6397 -70.0162 56.3567 169.4284 -0.1941 -179.795 179.6053 0.0044 179.8622 -0.1538 -0.0514 179.9327 0.057 179.795 -179.959 -0.2209 0.3277 -177.5924 -179.4098 2.6701 33.4273 -77.6926 143.7985 -148.8099 100.0702 -38.4387 -73.0903 47.849 165.4252 66.9884 -172.7668 -54.0664 -59.9186 60.3262 179.0266 -176.8137 -56.5688 62.1315 172.5579 -67.2911 53.7398 -61.0338 59.1172 -179.8518 59.8496 -179.9994 -58.9685 65.6063 -56.8699 -177.1936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00393 0.00590 0.00694 0.00830 0.01320 0.01357 0.01499 0.01592 0.01816 0.01962 0.01966 0.02026 0.02063 0.02097 0.02102 0.02125 0.02241 0.02291 0.02341 0.02506 0.02924 0.04110 0.04479 0.05526 0.05896 0.06168 0.06233 0.06285 0.06360 0.07706 0.10925 0.11892 0.13886 0.14936 0.15275 0.15683 0.15953 0.15990 0.16001 0.16006 0.16015 0.16022 0.16049 0.16162 0.16289 0.16545 0.17386 0.18358 0.19046 0.21514 0.22165 0.22319 0.22588 0.23608 0.23625 0.24302 0.24948 0.24989 0.26103 0.28786 0.30945 0.34102 0.34313 0.34534 0.34693 0.34801 0.34871 0.35053 0.35228 0.35283 0.35495 0.35542 0.35550 0.35613 0.35821 0.36386 0.38431 0.39566 0.40257 0.41464 0.41987 0.42701 0.43540 0.47024 0.47210 0.49431 0.49983 0.51144 0.51388 -2.59966517e-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 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 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 2.66481 2.83911 2.59705 2.85383 2.58610 2.68138 2.57729 2.56835 2.68255 2.04627 2.67343 2.77750 2.60605 2.04776 2.04695 2.04698 2.66914 2.04989 2.62473 2.68155 2.04979 3.02781 2.28079 3.73233 3.52653 2.81372 2.81933 1.97527 2.05626 2.05752 2.05597 2.05808 2.05888 2.05523 4.78238 1.57044 2.19176 2.52093 1.57687 2.12377 2.58252 1.55918 2.58962 2.13438 1.57655 2.59405 2.11258 2.02661 2.15177 2.10481 2.06087 2.09163 2.13047 2.13419 2.07887 2.07011 2.09751 2.10535 2.08031 2.16243 2.00267 2.11808 2.07322 2.13900 2.07096 2.15269 2.06774 2.06275 1.95637 2.12022 2.20526 1.96708 1.88152 1.99114 1.81490 1.91179 1.88698 1.99227 1.95578 1.84982 1.95633 1.82437 1.87276 1.91664 1.88251 1.89359 1.91834 1.93131 1.92064 1.89280 1.89837 1.88878 1.93375 1.91929 1.92977 1.52321 2.94325 4.21621 -0.01146 3.13637 3.12156 -0.01380 0.01219 -3.12441 -3.11741 0.02917 0.01397 -3.07541 3.14081 0.05143 0.01213 -3.12418 -3.13947 0.00742 -3.14137 0.00182 0.01198 -3.12802 -0.01138 3.12718 3.12693 -0.01770 3.13624 -0.00574 0.00090 -3.14108 -3.12292 -0.00360 0.02450 -3.13937 0.00799 -3.13847 -3.13323 0.00350 -0.01565 3.13214 -3.13444 0.01334 2.40808 -1.62746 0.40996 -0.75671 1.49094 -2.75482 -0.00074 3.13475 -3.13749 -0.00201 -3.13900 0.00780 0.00414 -3.13224 -0.00702 3.13162 3.13978 -0.00477 -0.00377 3.08253 3.14078 -0.05611 0.93420 -1.05854 3.12879 -2.14731 2.14313 0.04728 -1.47635 0.55648 2.57001 1.24765 -2.94523 -0.86521 -0.99973 1.09059 -3.11258 -3.02248 -0.93217 1.14785 3.04209 -1.13667 0.96058 -0.97471 1.12971 -3.05622 1.01852 3.12294 -1.06299 1.23225 -1.36978 -3.14053 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.04695 2.04698 2.66914 2.04989 2.62474 2.68155 2.04979 3.02782 2.28081 3.73222 3.52655 2.81371 2.81936 1.97525 2.05626 2.05753 2.05597 2.05807 2.05888 2.05522 4.78189 1.57046 2.19180 2.52088 1.57686 2.12374 2.58255 1.55917 2.58965 2.13436 1.57656 2.59403 2.11259 2.02662 2.15177 2.10480 2.06088 2.09163 2.13045 2.13419 2.07887 2.07011 2.09750 2.10533 2.08034 2.16243 2.00267 2.11808 2.07322 2.13901 2.07094 2.15268 2.06773 2.06277 1.95636 2.12019 2.20529 1.96708 1.88152 1.99112 1.81494 1.91177 1.88701 1.99224 1.95576 1.84984 1.95636 1.82438 1.87275 1.91662 1.88251 1.89362 1.91835 1.93129 1.92063 1.89278 1.89836 1.88877 1.93376 1.91930 1.92978 1.52323 2.94329 4.21636 -0.01146 3.13646 3.12150 -0.01377 0.01219 -3.12461 -3.11732 0.02905 0.01401 -3.07532 3.14075 0.05142 0.01213 -3.12410 -3.13961 0.00735 -3.14136 0.00173 0.01215 -3.12794 -0.01139 3.12730 3.12688 -0.01762 3.13607 -0.00581 0.00082 -3.14107 -3.12271 -0.00328 0.02447 -3.13929 0.00804 -3.13843 -3.13327 0.00345 -0.01566 3.13217 -3.13456 0.01327 2.40792 -1.62763 0.40979 -0.75675 1.49088 -2.75488 -0.00074 3.13471 -3.13749 -0.00204 -3.13894 0.00789 0.00412 -3.13225 -0.00703 3.13158 3.13979 -0.00479 -0.00381 3.08243 3.14076 -0.05619 0.93409 -1.05870 3.12861 -2.14737 2.14303 0.04716 -1.47638 0.55648 2.57004 1.24813 -2.94474 -0.86471 -0.99920 1.09112 -3.11204 -3.02197 -0.93166 1.14837 3.04199 -1.13677 0.96049 -0.97485 1.12957 -3.05635 1.01841 3.12283 -1.06309 1.23243 -1.36967 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000995 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.256145e-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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4102 1.5024 1.3743 1.5102 1.3685 1.4189 1.3638 1.3591 1.4195 1.0828 1.4147 1.4698 1.3791 1.0836 1.0832 1.0832 1.4124 1.0848 1.3889 1.419 1.0847 1.6022 1.2069 1.9751 1.8662 1.489 1.4919 1.0453 1.0881 1.0888 1.088 1.0891 1.0895 1.0876 2.5307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 89.9798 125.5788 144.4385 90.348 121.6828 147.9675 89.3346 148.3742 122.2907 90.3297 148.628 121.0419 116.1161 123.2874 120.5966 118.0789 119.8414 122.0668 122.2803 119.1106 118.6085 120.1786 120.6276 119.1928 123.8983 114.7448 121.3568 118.7866 122.5557 118.657 123.3402 118.4728 118.1868 112.0919 121.4795 126.352 112.7054 107.803 114.0841 103.9864 109.5377 108.1162 114.1487 112.0582 105.9866 112.0897 104.5286 107.3011 109.8152 107.8598 108.4947 109.9131 110.6561 110.0445 108.4492 108.7686 108.219 110.7958 109.9675 110.5676 87.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 20 29 30 1 -1 168.636 -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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 -0.6563 179.7009 178.8524 -0.7904 0.6985 -179.0157 -178.6144 1.6714 0.8002 -176.2082 179.9554 2.947 0.695 -179.002 -179.8781 0.4249 -179.987 0.1043 0.6864 -179.2222 -0.6523 179.1741 179.1598 -1.0139 179.6932 -0.3289 0.0516 -179.9705 -178.93 -0.2061 1.4035 -179.8726 0.4577 -179.8208 -179.5208 0.2006 -0.8965 179.4584 -179.5903 0.7646 137.9725 -93.2466 23.4892 -43.3561 85.4248 -157.8394 -0.0423 179.6079 -179.7651 -0.1149 -179.8514 0.4471 0.2373 -179.4641 -0.402 179.4286 179.8963 -0.2732 -0.2158 176.6162 179.9532 -3.2148 53.5257 -60.65 179.2665 -123.032 122.7923 2.7087 -84.5888 31.8841 147.2508 71.4849 -168.749 -49.573 -57.28 62.486 -178.338 -173.1754 -53.4093 65.7667 174.2989 -65.1266 55.0374 -55.8469 64.7277 -175.1084 58.3567 178.9313 -60.9047 70.6027 -78.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 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 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 17 No pseudopotential on this center. 32 17 No pseudopotential on this center. 32 32 32 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 0 263.8735 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 20 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 21 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 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|32 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 1.10446 0.88454 0.23581 0.21919 0.17900 0.76244 0.51844 0.51162 0.45712 0.43867 0.08171 0.21582 0.35810 -0.01580 0.03480 -0.13889 0.02314 0.00518 0.01404 0.00742 0.02358 0.02999 1.10446 0.88455 0.21102 0.24821 0.17421 0.76272 0.50301 0.53907 0.44870 0.43132 0.14808 0.10245 0.35761 -0.17995 -0.03571 0.00801 -0.03750 0.00499 0.00813 0.01492 0.02449 0.02711 1.10452 0.88450 0.24106 0.22141 0.16654 0.76781 0.52776 0.52195 0.43144 0.43579 0.07931 0.20551 0.33940 0.04682 -0.07071 0.02044 -0.01609 0.00502 0.01693 0.00698 0.02572 0.02615 1.10446 0.88446 0.22541 0.24392 0.16635 0.76597 0.52866 0.53182 0.43124 0.42874 0.20756 0.03385 0.32574 0.11161 0.09824 0.01575 -0.02045 0.00525 0.01099 0.01510 0.02059 0.02693 1.10440 0.88469 0.23662 0.23110 0.17119 0.75267 0.53088 0.52536 0.43967 0.49804 0.18971 0.20805 0.36124 -0.01026 0.03804 0.05885 0.04079 0.00385 0.00964 0.00516 0.01857 0.02120 1.10441 0.88466 0.23400 0.19929 0.20046 0.74715 0.53409 0.47285 0.49846 0.46085 0.17242 0.05488 0.40327 0.08632 0.00891 -0.06272 -0.05791 0.00602 0.01204 0.01059 0.02872 0.02997 1.10444 0.88474 0.23216 0.23436 0.16756 0.75672 0.52668 0.52764 0.43010 0.44301 0.26677 0.14970 0.35808 0.10339 0.09050 -0.11868 0.00255 0.00380 0.00367 0.01203 0.02209 0.01652 0.27062 0.49359 0.02125 -0.02712 0.00644 0.01279 0.00579 1.10437 0.88472 0.22606 0.23754 0.17671 0.75053 0.51541 0.52938 0.44817 0.46390 0.16281 0.22719 0.38044 0.21524 -0.06295 0.11072 0.04220 0.00408 0.00987 0.00607 0.01827 0.01790 0.27182 0.49049 0.01268 -0.05013 0.01464 0.00412 0.00591 0.27135 0.49108 0.04364 -0.01822 0.00817 0.01124 0.00636 1.10440 0.88469 0.23236 0.23532 0.17091 0.75268 0.53265 0.52242 0.43861 0.49330 0.17162 0.24336 0.36211 0.07842 0.02174 0.11523 0.04356 0.00387 0.00931 0.00618 0.01966 0.02027 0.27116 0.49508 0.02767 -0.03226 0.00582 0.01328 0.00594 1.10445 0.88473 0.23064 0.23578 0.16732 0.75667 0.52323 0.52919 0.42864 0.44633 0.17923 0.22304 0.36834 0.12218 0.01648 0.01947 0.00973 0.00391 0.00857 0.00611 0.01721 0.02181 0.27244 0.49330 0.02374 -0.05365 0.00787 0.01071 0.00583 1.10447 0.88469 0.23274 0.23449 0.16467 0.75817 0.52929 0.52753 0.42228 0.47163 0.27290 0.14730 0.36356 -0.27103 0.05774 -0.19982 0.02012 0.00373 0.00370 0.01036 0.02387 0.01659 1.10452 0.88465 0.23093 0.24180 0.15455 0.76163 0.53051 0.55421 0.40346 0.46929 0.21116 0.17262 0.32778 0.02008 -0.05613 -0.13369 -0.04765 0.00364 0.00970 0.00801 0.02021 0.01759 0.27214 0.47923 0.04632 -0.00050 0.01507 0.00433 0.00560 1.13268 0.85487 0.12801 0.17170 0.13168 0.62225 0.35887 0.40492 0.35557 0.35344 0.13249 0.16593 0.16784 0.30292 0.09755 0.15566 0.12451 0.02538 0.02795 0.02968 0.03555 0.02992 1.09541 0.89594 0.27790 0.25303 0.25411 0.85789 0.63664 0.59871 0.60171 0.68184 0.42122 0.37153 0.37863 -0.43687 0.00192 -0.09025 -0.06867 0.00858 0.00596 0.00944 0.00797 0.00609 1.10437 0.88483 0.22579 0.20377 0.20792 0.73985 0.53396 0.49451 0.50095 0.53378 0.31425 0.25651 0.25572 0.14363 -0.00043 0.00009 -0.04211 0.01211 0.00647 0.01529 0.00836 0.01364 0.27173 0.47215 0.02528 0.01190 0.01232 0.00510 0.00454 0.27025 0.46656 0.00335 0.00467 0.00793 0.00978 0.00400 0.26990 0.46744 -0.01194 -0.00628 0.00460 0.00503 0.01202 1.10440 0.88478 0.23356 0.22749 0.17480 0.74433 0.54816 0.53721 0.44093 0.51439 0.33572 0.33249 0.15126 0.07901 0.01876 0.00880 -0.05197 0.01741 0.00851 0.01280 0.00748 0.00980 0.27030 0.47061 0.00630 -0.02023 0.00758 0.01121 0.00296 0.27093 0.47234 0.00862 -0.00093 0.01230 0.00498 0.00427 0.26994 0.46198 0.00049 0.03256 0.00693 0.00884 0.00654 0.24845 0.37150 0.14909 0.19191 0.03176 0.00673 0.00995 0.26779 0.52124 0.19100 -0.18341 0.00251 0.00345 0.00548 0.77751 1.18744 0.89452 1.08841 0.98048 1.07959 -0.20429 -0.12270 -0.06873 -0.05401 1.54300 1.54305 1.54500 0.42707 0.42690 0.42336 0.37042 0.37233 0.35077 1.01374 1.00008 0.95083 0.52735 0.54416 0.41435 0.00345 0.00201 0.00373 0.00149 0.00068 0.77750 1.18746 0.89411 1.08894 0.98332 1.06334 -0.05744 -0.04077 -0.08885 -0.07213 1.54733 1.54161 1.54184 0.41888 0.42953 0.42915 0.32941 0.38718 0.38389 0.86211 1.04313 1.04184 0.29581 0.60005 0.57460 0.00206 0.00272 0.00013 0.00626 0.00256 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H Cl Cl 0.049623 0.250126 0.011736 -0.162198 -0.319463 -0.028726 -0.217848 0.216641 -0.468623 0.250479 0.186367 -0.462683 0.213316 -0.303090 0.239764 0.221007 0.111136 0.177821 -0.809367 0.231256 -0.413265 0.196974 0.233461 0.259217 -0.340092 0.251263 0.227504 0.212714 -0.009396 0.191940 -0.022014 -0.175581 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.365515 -0.348022 -0.336569 -0.322367 -0.287461 -0.005293 0.007942 0.029293 0.042005 0.048251 1.976347 2.390238 1.939513 1.313085 1.260219 1.250146 1.301245 0.171114 0.126440 0.155630 1.537214775334D+03 -13.3553 -2.8339 -0.6398 13.6677 -128.4993 -94.7601 -125.3675 19.5531 -0.0838 2.4388 -12.2904 21.4489 -9.1585 19.5531 -0.0838 2.4388 -155.5680 -39.5251 -4.1616 -52.1974 15.0749 15.2252 -11.3146 -25.7281 -2.0148 0.0538 -4025.1464 -2399.0198 -454.1771 74.9829 129.0907 76.7074 62.7919 120.4203 65.4022 -1023.6705 -800.7335 -548.9684 12.2917 17.3349 13.3685 0 -1541.9034967 6.27E-9 5.298E-6 -9.1375803,15.946703,-6.8091227,14.5372181,-0.0623223,1.8132204 C01 [X(C14H14B1Cl2N1)] -5.2543879 -1.1149327 -0.2517311 0.000007196 0.000004320 -0.000007879 0.000003658 -0.000001072 -0.000001491 0.000001908 -0.000001108 0.000000238 0.000003905 -0.000005387 0.000018049 -0.000001769 -0.000003804 0.000007939 0.000003687 0.000014149 -0.000008619 -0.000000177 0.000006651 0.000002268 0.000001094 0.000001454 0.000001869 0.000001633 -0.000005144 -0.000003442 0.000000416 0.000002733 0.000004406 0.000002725 0.000001181 0.000006011 0.000002950 0.000000011 -0.000006895 0.000002643 -0.000000373 -0.000000543 -0.000001669 -0.000000076 -0.000002091 0.000003276 -0.000001547 -0.000003101 0.000006363 -0.000003588 -0.000002593 -0.000012312 -0.000002808 0.000004618 -0.000001347 -0.000001064 -0.000004229 -0.000010955 -0.000008940 0.000003300 0.000013534 -0.000003026 0.000013168 -0.000003440 0.000004973 0.000010812 0.000002242 0.000001127 0.000001375 0.000003173 0.000002515 0.000002842 -0.000004982 -0.000000683 0.000000465 -0.000006171 0.000003946 -0.000008094 -0.000003740 0.000001588 0.000000485 -0.000005605 -0.000000869 -0.000002410 -0.000002245 -0.000000617 -0.000001807 -0.000007827 -0.000002276 -0.000001159 -0.000002293 -0.000003330 -0.000009714 0.000003370 0.000003696 -0.000006460 0.000000760 -0.000002633 -0.000007316 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;s19;/rC:.1331,1.0935,-.0965;-.4737,2.3634,-.0089;-1.8349,1.7165,.0871;-1.2159,.4417,.0156;-3.1865,1.8652,.1927;-1.9525,-.6991,.0704;-3.9461,.6666,.2286;-3.6757,2.8297,.2479;-3.3586,-.5797,.1705;-5.025,.7284,.3089;-3.986,-1.4619,.2081;.2631,3.5161,-.0452;-.165,4.509,.0194;1.6561,3.3235,-.1777;2.3029,4.1937,-.2108;2.2305,2.0625,-.2735;1.4797,.8589,-.2391;3.3074,1.9918,-.3828;2.056,-.6253,-.4188;-1.2836,-2.0058,-.0032;-1.8188,-3.0185,.9481;-2.8064,-3.342,.6255;-1.1347,-3.8656,.9539;-1.8662,-2.5706,1.9385;-1.2219,-2.5258,-1.4002;-.6298,-3.4399,-1.4019;-2.2362,-2.7213,-1.7466;-.7441,-1.7727,-2.0225;-.3002,-1.844,.312;1.5281,-1.2237,-1.3243;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; Gaussian 16 GINC-IRENE4664 PENASFRA cl_biphenylene_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,18.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;s19;/rC:.1331,1.0935,-.0965;-.4737,2.3634,-.0089;-1.8349,1.7165,.0871;-1.2159,.4417,.0156;-3.1865,1.8652,.1927;-1.9525,-.6991,.0704;-3.9461,.6666,.2286;-3.6757,2.8297,.2479;-3.3586,-.5797,.1705;-5.025,.7284,.3089;-3.986,-1.4619,.2081;.2631,3.5161,-.0452;-.165,4.509,.0194;1.6561,3.3235,-.1777;2.3029,4.1937,-.2108;2.2305,2.0625,-.2735;1.4797,.8589,-.2391;3.3074,1.9918,-.3828;2.056,-.6253,-.4188;-1.2836,-2.0058,-.0032;-1.8188,-3.0185,.9481;-2.8064,-3.342,.6255;-1.1347,-3.8656,.9539;-1.8662,-2.5706,1.9385;-1.2219,-2.5258,-1.4002;-.6298,-3.4399,-1.4019;-2.2362,-2.7213,-1.7466;-.7441,-1.7727,-2.0225;-.3002,-1.844,.312;1.5281,-1.2237,-1.3243;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; cl_biphenylene_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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4102 1.5024 1.3743 1.5102 1.3685 1.4189 1.3638 1.3591 1.4195 1.0828 1.4147 1.4698 1.3791 1.0836 1.0832 1.0832 1.4124 1.0848 1.3889 1.419 1.0847 1.6022 1.2069 1.9751 1.8662 1.489 1.4919 1.0453 1.0881 1.0888 1.088 1.0891 1.0895 1.0876 2.5307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 89.9798 125.5788 144.4385 90.348 121.6828 147.9675 89.3346 148.3742 122.2907 90.3297 148.628 121.0419 116.1161 123.2874 120.5966 118.0789 119.8414 122.0668 122.2803 119.1106 118.6085 120.1786 120.6276 119.1928 123.8983 114.7448 121.3568 118.7866 122.5557 118.657 123.3402 118.4728 118.1868 112.0919 121.4795 126.352 112.7054 107.803 114.0841 103.9864 109.5377 108.1162 114.1487 112.0582 105.9866 112.0897 104.5286 107.3011 109.8152 107.8598 108.4947 109.9131 110.6561 110.0445 108.4492 108.7686 108.219 110.7958 109.9675 110.5676 87.2735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 20 20 29 29 30 30 1 1 -1 -2 168.636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 241.5711 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 -0.6563 179.7009 178.8524 -0.7904 0.6985 -179.0157 -178.6144 1.6714 0.8002 -176.2082 179.9554 2.947 0.695 -179.002 -179.8781 0.4249 -179.987 0.1043 0.6864 -179.2222 -0.6523 179.1741 179.1598 -1.0139 179.6932 -0.3289 0.0516 -179.9705 -178.93 -0.2061 1.4035 -179.8726 0.4577 -179.8208 -179.5208 0.2006 -0.8965 179.4584 -179.5903 0.7646 137.9725 -93.2466 23.4892 -43.3561 85.4248 -157.8394 -0.0423 179.6079 -179.7651 -0.1149 -179.8514 0.4471 0.2373 -179.4641 -0.402 179.4286 179.8963 -0.2732 -0.2158 176.6162 179.9532 -3.2148 53.5257 -60.65 179.2665 -123.032 122.7923 2.7087 -84.5888 31.8841 147.2508 71.4849 -168.749 -49.573 -57.28 62.486 -178.338 -173.1754 -53.4093 65.7667 174.2989 -65.1266 55.0374 -55.8469 64.7277 -175.1084 58.3567 178.9313 -60.9047 70.6027 -78.4828 -179.9391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00208 0.00266 0.00316 0.00362 0.00417 0.00571 0.00881 0.01182 0.01318 0.01496 0.01711 0.01795 0.01914 0.02073 0.02090 0.02427 0.02470 0.02610 0.02709 0.02833 0.02930 0.03225 0.03285 0.03784 0.04314 0.04729 0.04745 0.04792 0.04851 0.05093 0.06467 0.08150 0.10165 0.10646 0.10954 0.11736 0.11912 0.12239 0.12330 0.12467 0.12828 0.13188 0.13540 0.13814 0.14393 0.14792 0.17054 0.17325 0.17338 0.17487 0.17928 0.18320 0.18604 0.18739 0.18995 0.19385 0.19831 0.20515 0.21983 0.22605 0.24609 0.25393 0.26746 0.29608 0.31120 0.31748 0.32556 0.34247 0.34972 0.35106 0.35149 0.35247 0.35361 0.35695 0.35787 0.36059 0.36148 0.36370 0.36404 0.36542 0.36813 0.38671 0.39376 0.41088 0.45656 0.47266 0.48263 0.49902 0.51560 0.52556 Angle between quadratic step and forces= 69.67 degrees. 1 2 0.00032774 0.00000011 0.00000010 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 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 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 2.66481 2.83911 2.59705 2.85383 2.58610 2.68138 2.57729 2.56835 2.68255 2.04627 2.67343 2.77750 2.60605 2.04776 2.04695 2.04698 2.66914 2.04989 2.62473 2.68155 2.04979 3.02781 2.28079 3.73233 3.52653 2.81372 2.81933 1.97527 2.05626 2.05752 2.05597 2.05808 2.05888 2.05523 4.78238 1.57044 2.19176 2.52093 1.57687 2.12377 2.58252 1.55918 2.58962 2.13438 1.57655 2.59405 2.11258 2.02661 2.15177 2.10481 2.06087 2.09163 2.13047 2.13419 2.07887 2.07011 2.09751 2.10535 2.08031 2.16243 2.00267 2.11808 2.07322 2.13900 2.07096 2.15269 2.06774 2.06275 1.95637 2.12022 2.20526 1.96708 1.88152 1.99114 1.81490 1.91179 1.88698 1.99227 1.95578 1.84982 1.95633 1.82437 1.87276 1.91664 1.88251 1.89359 1.91834 1.93131 1.92064 1.89280 1.89837 1.88878 1.93375 1.91929 1.92977 1.52321 2.94325 4.21621 -0.01146 3.13637 3.12156 -0.01380 0.01219 -3.12441 -3.11741 0.02917 0.01397 -3.07541 3.14081 0.05143 0.01213 -3.12418 -3.13947 0.00742 -3.14137 0.00182 0.01198 -3.12802 -0.01138 3.12718 3.12693 -0.01770 3.13624 -0.00574 0.00090 -3.14108 -3.12292 -0.00360 0.02450 -3.13937 0.00799 -3.13847 -3.13323 0.00350 -0.01565 3.13214 -3.13444 0.01334 2.40808 -1.62746 0.40996 -0.75671 1.49094 -2.75482 -0.00074 3.13475 -3.13749 -0.00201 -3.13900 0.00780 0.00414 -3.13224 -0.00702 3.13162 3.13978 -0.00477 -0.00377 3.08253 3.14078 -0.05611 0.93420 -1.05854 3.12879 -2.14731 2.14313 0.04728 -1.47635 0.55648 2.57001 1.24765 -2.94523 -0.86521 -0.99973 1.09059 -3.11258 -3.02248 -0.93217 1.14785 3.04209 -1.13667 0.96058 -0.97471 1.12971 -3.05622 1.01852 3.12294 -1.06299 1.23225 -1.36978 -3.14053 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 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0.00009 -0.00006 0.00003 -0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00023 -0.00004 0.00006 -0.00015 -0.00005 0.00004 -0.00032 0.00019 -0.00017 0.00012 0.00025 -0.00006 0.00006 0.00004 0.00024 -0.00012 0.00007 -0.00003 -0.00007 0.00016 0.00012 -0.00004 0.00018 -0.00016 0.00006 -0.00026 -0.00018 -0.00003 0.00005 0.00037 0.00049 -0.00006 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00003 0.00011 -0.00010 -0.00001 -0.00030 -0.00031 -0.00031 -0.00017 -0.00018 -0.00018 -0.00000 -0.00008 -0.00000 -0.00008 0.00007 0.00010 0.00003 0.00007 -0.00002 -0.00008 0.00001 -0.00004 -0.00008 -0.00022 -0.00003 -0.00017 -0.00021 -0.00031 -0.00034 -0.00006 -0.00016 -0.00019 -0.00005 0.00002 0.00006 0.00086 0.00086 0.00088 0.00089 0.00089 0.00092 0.00088 0.00088 0.00090 0.00009 0.00010 0.00012 0.00004 0.00005 0.00007 0.00007 0.00007 0.00010 0.00037 0.00032 0.00038 -0.00001 -0.00005 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-0.00016 0.00006 -0.00026 -0.00018 -0.00003 0.00005 0.00037 0.00049 -0.00006 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00003 0.00011 -0.00010 -0.00001 -0.00030 -0.00031 -0.00031 -0.00017 -0.00018 -0.00018 -0.00000 -0.00008 -0.00000 -0.00008 0.00007 0.00010 0.00003 0.00007 -0.00002 -0.00008 0.00001 -0.00004 -0.00008 -0.00022 -0.00003 -0.00017 -0.00021 -0.00031 -0.00034 -0.00006 -0.00016 -0.00019 -0.00005 0.00002 0.00006 0.00086 0.00086 0.00088 0.00089 0.00089 0.00092 0.00088 0.00088 0.00090 0.00009 0.00010 0.00012 0.00004 0.00005 0.00007 0.00007 0.00007 0.00010 0.00037 0.00032 0.00038 2.66480 2.83905 2.59701 2.85387 2.58610 2.68138 2.57730 2.56832 2.68256 2.04627 2.67341 2.77749 2.60605 2.04777 2.04695 2.04698 2.66914 2.04989 2.62474 2.68156 2.04979 3.02782 2.28082 3.73218 3.52658 2.81375 2.81937 1.97523 2.05626 2.05753 2.05596 2.05807 2.05889 2.05523 4.78191 1.57046 2.19181 2.52086 1.57685 2.12373 2.58257 1.55916 2.58966 2.13435 1.57657 2.59403 2.11258 2.02662 2.15177 2.10479 2.06089 2.09165 2.13042 2.13419 2.07887 2.07012 2.09750 2.10532 2.08035 2.16244 2.00267 2.11807 2.07321 2.13902 2.07094 2.15267 2.06774 2.06277 1.95636 2.12017 2.20531 1.96705 1.88154 1.99111 1.81499 1.91173 1.88701 1.99223 1.95577 1.84984 1.95637 1.82438 1.87275 1.91661 1.88249 1.89362 1.91837 1.93129 1.92065 1.89278 1.89840 1.88878 1.93375 1.91928 1.92978 1.52321 2.94327 4.21644 -0.01149 3.13643 3.12141 -0.01384 0.01223 -3.12473 -3.11722 0.02900 0.01409 -3.07517 3.14075 0.05150 0.01217 -3.12394 -3.13959 0.00749 -3.14140 0.00175 0.01214 -3.12790 -0.01142 3.12736 3.12677 -0.01764 3.13598 -0.00592 0.00087 -3.14103 -3.12255 -0.00311 0.02444 -3.13930 0.00799 -3.13847 -3.13331 0.00342 -0.01562 3.13225 -3.13454 0.01333 2.40778 -1.62777 0.40965 -0.75688 1.49076 -2.75500 -0.00074 3.13467 -3.13749 -0.00209 -3.13893 0.00790 0.00418 -3.13217 -0.00704 3.13154 3.13979 -0.00481 -0.00385 3.08231 3.14075 -0.05628 0.93399 -1.05885 3.12845 -2.14737 2.14297 0.04709 -1.47640 0.55650 2.57008 1.24850 -2.94437 -0.86433 -0.99883 1.09148 -3.11167 -3.02160 -0.93129 1.14875 3.04218 -1.13658 0.96070 -0.97467 1.12976 -3.05615 1.01859 3.12302 -1.06289 1.23262 -1.36946 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001869 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.265256e-08 0.000000 1.410157 0.000000 2.072452 1.510182 0.000000 1.502390 2.060151 1.418924 0.000000 3.420409 2.765551 1.363844 2.437424 0.000000 2.755205 3.401800 2.418558 1.359111 2.848453 0.000000 4.114402 3.872155 2.362126 2.747755 1.419547 2.421723 0.000000 4.200066 3.246034 2.157239 3.436148 1.082838 3.931093 2.180006 0.000000 3.881124 4.125162 2.757044 2.378789 2.451108 1.414716 1.379062 3.424978 0.000000 5.186915 4.846548 3.346995 3.831141 2.164738 3.396319 1.083630 2.497928 2.123008 0.000000 4.856998 5.197761 3.839829 3.366709 3.421877 2.176269 2.128928 4.302932 1.083200 2.426267 0.000000 2.426618 1.368504 2.767221 3.412122 3.831646 4.763413 5.090394 4.008933 5.471629 5.988377 6.549769 0.000000 3.430464 2.167874 3.254384 4.200816 4.018547 5.506556 5.394868 3.898396 6.009720 6.164111 7.091346 1.083217 0.000000 2.701627 2.342216 3.852180 4.073061 5.070898 5.409675 6.213588 5.371515 6.364200 7.183872 7.408240 1.412446 2.181896 0.000000 3.785760 3.331646 4.831802 5.148772 5.976427 6.490507 7.189125 6.149389 7.415051 8.122581 8.468261 2.155762 2.498613 1.084753 0.000000 2.317149 2.733657 4.095980 3.819402 5.440572 5.024156 6.352253 5.978617 6.198089 7.400076 7.162303 2.456736 3.436499 1.388946 2.133295 0.000000 1.374298 2.476359 3.439298 2.739553 4.793005 3.781962 5.449365 5.540778 5.064256 6.529081 5.954882 2.928931 4.011935 2.471693 3.435015 1.419016 0.000000 3.311255 3.817569 5.170995 4.797994 6.520510 5.925542 7.398824 7.061399 7.166126 8.455916 8.091378 3.421247 4.307620 2.131259 2.426284 1.084704 2.155059 0.000000 2.599154 3.936963 4.569386 3.468790 5.836145 4.038898 6.173619 6.725655 5.446756 7.245869 6.131816 4.528293 5.611277 3.976345 4.829805 2.697434 1.602248 2.901104 0.000000 3.409032 4.443648 3.764018 2.448567 4.317923 1.469788 3.779480 5.400679 2.523800 4.644496 2.764745 5.734571 6.610182 6.088799 7.165158 5.382666 3.987225 6.099295 3.637482 0.000000 4.670128 5.629436 4.812725 3.634090 5.127622 2.483524 4.315463 6.175762 2.987228 4.972692 2.769063 6.929796 7.762817 7.318703 8.387333 6.611057 5.227245 7.290523 4.754978 1.488959 0.000000 5.369872 6.196410 5.179007 4.149493 5.238993 2.832309 4.186303 6.244016 2.853443 4.646546 2.258456 7.543511 8.305549 8.061457 9.142765 7.442230 6.063451 8.175763 5.666864 2.121193 1.088127 0.000000 5.225225 6.337500 5.692204 4.409064 6.134440 3.387575 5.382417 7.195930 4.044290 6.054316 3.803170 7.578951 8.482147 7.794309 8.838818 6.926253 5.529805 7.471725 4.750139 2.096869 1.088794 1.782282 0.000000 4.643741 5.484178 4.669930 3.632454 4.946514 2.645687 4.210624 5.941034 3.052364 4.849456 2.952505 6.746606 7.529814 7.185059 8.231430 6.568212 5.262943 7.277979 4.972345 2.104385 1.087974 1.789675 1.783590 0.000000 4.078584 5.138052 4.537063 3.287980 5.067344 2.456242 4.501722 6.117058 3.289316 5.289046 3.370324 6.367539 7.253995 6.632592 7.680484 5.851592 4.483607 6.477470 3.914029 1.491924 2.472568 2.698157 2.710073 3.400558 0.000000 4.778862 5.970152 5.500699 4.173701 6.101102 3.380654 5.524421 7.162859 4.254288 6.294325 4.215309 7.143070 8.088311 7.243422 8.263808 6.303271 4.927619 6.785487 4.012722 2.107214 2.667148 2.976093 2.446636 3.666360 1.089087 0.000000 4.784232 5.655066 4.818435 3.761792 5.069491 2.733316 4.278146 6.071484 3.085610 4.888982 2.910124 6.931516 7.725617 7.358691 8.412984 6.708665 5.375684 7.402962 4.957746 2.111600 2.742984 2.517343 3.132982 3.706651 1.089513 1.793239 0.000000 3.562848 4.608110 4.220753 3.046350 4.909865 2.644452 4.611986 5.910225 3.614963 5.478753 3.947492 5.735442 6.630537 5.927479 6.939992 5.159080 3.879544 5.768368 3.424777 2.103156 3.395875 3.705102 3.659540 4.193508 1.087578 1.782665 1.789533 0.000000 2.997219 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6.157259 6.586060 5.501974 5.358608 6.566975 4.978136 4.459560 2.538850 3.110560 0.000000 0.4574027 0.3110460 0.2015352 1 -1541.90349665 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.13D-14 1.01D-09 XBig12= 1.54D+02 7.03D+00. AX will form 93 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.13D-14 1.01D-09 XBig12= 1.29D+01 4.57D-01. 96 vectors produced by pass 2 Test12= 3.13D-14 1.01D-09 XBig12= 3.35D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 3.13D-14 1.01D-09 XBig12= 4.04D-03 7.14D-03. 96 vectors produced by pass 4 Test12= 3.13D-14 1.01D-09 XBig12= 4.60D-05 5.84D-04. 96 vectors produced by pass 5 Test12= 3.13D-14 1.01D-09 XBig12= 4.17D-07 6.04D-05. 96 vectors produced by pass 6 Test12= 3.13D-14 1.01D-09 XBig12= 3.16D-09 3.55D-06. 46 vectors produced by pass 7 Test12= 3.13D-14 1.01D-09 XBig12= 2.17D-11 2.57D-07. 5 vectors produced by pass 8 Test12= 3.13D-14 1.01D-09 XBig12= 1.54D-13 2.30D-08. 3 vectors produced by pass 9 Test12= 3.13D-14 1.01D-09 XBig12= 1.15D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 726 with 99 vectors. Isotropic polarizability for W= 0.000000 249.26 Bohr**3. 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 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|32 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 1.10446 0.88454 0.23581 0.21919 0.17900 0.76244 0.51844 0.51162 0.45712 0.43867 0.08171 0.21582 0.35810 -0.01580 0.03480 -0.13889 0.02314 0.00518 0.01404 0.00742 0.02358 0.02999 1.10446 0.88455 0.21102 0.24821 0.17421 0.76272 0.50301 0.53907 0.44870 0.43132 0.14808 0.10245 0.35761 -0.17995 -0.03571 0.00801 -0.03750 0.00499 0.00813 0.01492 0.02449 0.02711 1.10452 0.88450 0.24106 0.22141 0.16654 0.76781 0.52776 0.52195 0.43144 0.43579 0.07931 0.20551 0.33940 0.04682 -0.07071 0.02044 -0.01609 0.00502 0.01693 0.00698 0.02572 0.02615 1.10446 0.88446 0.22541 0.24392 0.16635 0.76597 0.52866 0.53182 0.43124 0.42874 0.20756 0.03385 0.32574 0.11161 0.09824 0.01575 -0.02045 0.00525 0.01099 0.01510 0.02059 0.02693 1.10440 0.88469 0.23662 0.23110 0.17119 0.75267 0.53088 0.52536 0.43967 0.49804 0.18971 0.20805 0.36124 -0.01026 0.03804 0.05885 0.04079 0.00385 0.00964 0.00516 0.01857 0.02120 1.10441 0.88466 0.23400 0.19929 0.20046 0.74715 0.53409 0.47285 0.49846 0.46085 0.17242 0.05488 0.40327 0.08632 0.00891 -0.06272 -0.05791 0.00602 0.01204 0.01059 0.02872 0.02997 1.10444 0.88474 0.23216 0.23436 0.16756 0.75672 0.52668 0.52764 0.43010 0.44301 0.26677 0.14970 0.35808 0.10339 0.09050 -0.11868 0.00255 0.00380 0.00367 0.01203 0.02209 0.01652 0.27062 0.49359 0.02125 -0.02712 0.00644 0.01279 0.00579 1.10437 0.88472 0.22606 0.23754 0.17671 0.75053 0.51541 0.52938 0.44817 0.46390 0.16281 0.22719 0.38044 0.21524 -0.06295 0.11072 0.04220 0.00408 0.00987 0.00607 0.01827 0.01790 0.27182 0.49049 0.01268 -0.05013 0.01464 0.00412 0.00591 0.27135 0.49108 0.04364 -0.01822 0.00817 0.01124 0.00636 1.10440 0.88469 0.23236 0.23532 0.17091 0.75268 0.53265 0.52242 0.43861 0.49330 0.17162 0.24336 0.36211 0.07842 0.02174 0.11523 0.04356 0.00387 0.00931 0.00618 0.01966 0.02027 0.27116 0.49508 0.02767 -0.03226 0.00582 0.01328 0.00594 1.10445 0.88473 0.23064 0.23578 0.16732 0.75667 0.52323 0.52919 0.42864 0.44633 0.17923 0.22304 0.36834 0.12218 0.01648 0.01947 0.00973 0.00391 0.00857 0.00611 0.01721 0.02181 0.27244 0.49330 0.02374 -0.05365 0.00787 0.01071 0.00583 1.10447 0.88469 0.23274 0.23449 0.16467 0.75817 0.52929 0.52753 0.42228 0.47163 0.27290 0.14730 0.36356 -0.27103 0.05774 -0.19982 0.02012 0.00373 0.00370 0.01036 0.02387 0.01659 1.10452 0.88465 0.23093 0.24180 0.15455 0.76163 0.53051 0.55421 0.40346 0.46929 0.21116 0.17262 0.32778 0.02008 -0.05613 -0.13369 -0.04765 0.00364 0.00970 0.00801 0.02021 0.01759 0.27214 0.47923 0.04632 -0.00050 0.01507 0.00433 0.00560 1.13268 0.85487 0.12801 0.17170 0.13168 0.62225 0.35887 0.40492 0.35557 0.35344 0.13249 0.16593 0.16784 0.30292 0.09755 0.15566 0.12451 0.02538 0.02795 0.02968 0.03555 0.02992 1.09541 0.89594 0.27790 0.25303 0.25411 0.85789 0.63664 0.59871 0.60171 0.68184 0.42122 0.37153 0.37863 -0.43687 0.00192 -0.09025 -0.06867 0.00858 0.00596 0.00944 0.00797 0.00609 1.10437 0.88483 0.22579 0.20377 0.20792 0.73985 0.53396 0.49451 0.50095 0.53378 0.31425 0.25651 0.25572 0.14363 -0.00043 0.00009 -0.04211 0.01211 0.00647 0.01529 0.00836 0.01364 0.27173 0.47215 0.02528 0.01190 0.01232 0.00510 0.00454 0.27025 0.46656 0.00335 0.00467 0.00793 0.00978 0.00400 0.26990 0.46744 -0.01194 -0.00628 0.00460 0.00503 0.01202 1.10440 0.88478 0.23356 0.22749 0.17480 0.74433 0.54816 0.53721 0.44093 0.51439 0.33572 0.33249 0.15126 0.07901 0.01876 0.00880 -0.05197 0.01741 0.00851 0.01280 0.00748 0.00980 0.27030 0.47061 0.00630 -0.02023 0.00758 0.01121 0.00296 0.27093 0.47234 0.00862 -0.00093 0.01230 0.00498 0.00427 0.26994 0.46198 0.00049 0.03256 0.00693 0.00884 0.00654 0.24845 0.37150 0.14909 0.19191 0.03176 0.00673 0.00995 0.26779 0.52124 0.19100 -0.18341 0.00251 0.00345 0.00548 0.77751 1.18744 0.89452 1.08841 0.98048 1.07959 -0.20429 -0.12270 -0.06873 -0.05401 1.54300 1.54305 1.54500 0.42707 0.42690 0.42336 0.37042 0.37233 0.35077 1.01374 1.00008 0.95083 0.52735 0.54416 0.41435 0.00345 0.00201 0.00373 0.00149 0.00068 0.77750 1.18746 0.89411 1.08894 0.98332 1.06334 -0.05744 -0.04077 -0.08885 -0.07213 1.54733 1.54161 1.54184 0.41888 0.42953 0.42915 0.32941 0.38718 0.38389 0.86211 1.04313 1.04184 0.29581 0.60005 0.57460 0.00206 0.00272 0.00013 0.00626 0.00256 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H Cl Cl 0.049623 0.250126 0.011736 -0.162198 -0.319463 -0.028726 -0.217848 0.216641 -0.468623 0.250479 0.186367 -0.462683 0.213316 -0.303090 0.239764 0.221007 0.111136 0.177821 -0.809367 0.231256 -0.413265 0.196974 0.233461 0.259217 -0.340092 0.251263 0.227504 0.212714 -0.009396 0.191940 -0.022014 -0.175581 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 31 32 C C C C C C C C C C C C B N C C Cl Cl 0.049623 0.250126 0.011736 -0.162198 -0.102822 -0.028726 0.032632 -0.282257 -0.249367 -0.063327 0.398828 0.111136 -0.617427 0.221861 0.276387 0.351390 -0.022014 -0.175581 -0.00000 323.844 24.581 274.162 -14.852 -4.285 149.788 290.885 17.459 257.871 -11.584 -2.511 161.234 -2.9906 -0.0009 0.0014 0.0014 9.6195 12.3692 46.3565 56.8316 88.3236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6934 56.7896 88.2011 103.3027 119.2145 135.4492 152.3642 165.5519 191.1981 223.2270 239.9101 263.4317 268.3303 300.7881 309.0488 341.1420 361.1437 414.1342 452.6229 464.2404 475.0538 549.5908 557.1408 592.5183 606.8416 632.8712 646.1539 667.2265 693.1592 736.7956 745.3570 778.9783 797.0410 809.4772 828.9635 897.5335 928.2499 945.2326 961.3823 997.4699 1005.3559 1016.1974 1034.4649 1037.7740 1049.4221 1070.9191 1077.1068 1084.1817 1152.1413 1154.3037 1172.5432 1188.4792 1199.3887 1203.8818 1221.7182 1251.3420 1267.2172 1294.2870 1312.8574 1410.7088 1434.1761 1451.4924 1468.2979 1481.1917 1486.6939 1491.6779 1503.9361 1505.8780 1514.6370 1515.6663 1524.5637 1536.0269 1651.9596 1671.6032 1690.7486 1746.7462 2496.9868 3060.5551 3084.3242 3094.0583 3184.8601 3186.7354 3188.5242 3196.7097 3198.1901 3203.2052 3203.2748 3215.7158 3217.7691 3225.4439 5.9866 9.8506 3.7956 3.4705 5.2233 6.1395 4.4095 3.7158 13.9624 1.5954 2.4002 1.0862 8.8196 3.4366 3.3143 4.1882 4.7044 5.4180 5.8726 4.3570 3.2115 4.8259 3.7654 4.8392 6.1191 4.5376 5.8857 4.2399 5.7876 3.0237 6.3359 1.6057 1.5784 4.0996 3.8977 3.8996 1.3572 1.3811 3.2500 1.3139 6.0165 1.3205 1.1642 2.0129 2.2272 1.6931 1.6276 1.1948 1.9856 2.8080 1.7357 1.7658 1.8198 2.4138 1.7089 2.0198 1.8033 2.1294 2.5715 2.2966 2.2631 1.1357 1.1648 1.1734 1.1146 1.2771 2.4000 1.0902 1.8239 1.1438 1.7046 2.0109 8.5536 7.0466 7.7791 8.7929 1.0884 1.0732 1.0322 1.0403 1.1085 1.0871 1.1070 1.1074 1.1079 1.0921 1.0885 1.0963 1.0927 1.0971 0.0074 0.0187 0.0174 0.0218 0.0437 0.0664 0.0603 0.0600 0.3007 0.0468 0.0814 0.0444 0.3741 0.1832 0.1865 0.2872 0.3615 0.5475 0.7088 0.5533 0.4270 0.8588 0.6886 1.0010 1.3277 1.0708 1.4478 1.1121 1.6384 0.9671 2.0739 0.5741 0.5908 1.5827 1.5781 1.8508 0.6890 0.7270 1.7698 0.7702 3.5829 0.8034 0.7340 1.2772 1.4451 1.1441 1.1125 0.8275 1.5529 2.2044 1.4060 1.4695 1.5424 2.0612 1.5028 1.8634 1.7062 2.1017 2.6114 2.6928 2.7426 1.4098 1.4796 1.5167 1.4515 1.6743 3.1983 1.4566 2.4653 1.5481 2.3343 2.7953 13.7531 11.6010 13.1020 15.8067 3.9983 5.9230 5.7852 5.8674 6.6248 6.5042 6.6312 6.6677 6.6765 6.6023 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