Gaussian 16 GINC-IRENE4407 PENASFRA h_biphenylene_hydride AS64L-G16RevC.02 13-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 192.96749999999997 -1 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/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:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/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:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2336,.05;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4506,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;.2012,-2.7597,1.0068;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_biphenylene_hydride.log nprocshared=128 mem=30GB chk=h_biphenylene_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 h_biphenylene_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 R32 R33 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 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4077 1.4799 1.3705 1.5254 1.371 1.4187 1.3641 1.352 1.4263 1.0832 1.4165 1.4705 1.3798 1.0838 1.0844 1.0834 1.4167 1.0856 1.3936 1.4218 1.0865 1.6168 1.2388 1.2171 1.2462 1.4887 1.4882 1.0893 1.089 1.0877 1.089 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 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 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 90.7611 128.4344 140.8027 89.6482 120.2484 150.1025 88.5076 150.6038 120.8868 91.0829 146.1256 122.7898 116.2498 123.5883 120.1618 117.7163 118.5225 123.7597 122.8979 118.67 118.4321 119.4592 121.0246 119.5162 124.4574 114.3675 121.1751 118.2345 123.3261 118.4393 123.2914 118.0608 118.6478 110.3315 119.2918 130.3728 108.3612 114.7567 107.9399 109.5506 107.529 108.4638 112.5382 112.8029 112.5621 109.2178 108.463 108.0658 110.5245 110.5168 109.9884 108.4159 109.3978 108.1417 110.3411 110.0613 110.4264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 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 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 28 0.0823 179.8325 -179.5095 0.2407 -0.0885 -179.5444 179.4056 -0.0503 -0.2884 179.0716 -179.6426 -0.2826 -0.0859 179.326 -179.6529 -0.241 179.9998 0.005 -0.5014 179.5038 0.0817 179.7209 -179.5819 0.0573 -179.3186 0.5965 -0.0037 179.9114 179.2264 -0.3463 -0.1265 -179.6991 0.0275 179.9934 -179.8907 0.0753 0.145 -179.861 179.6933 -0.3127 112.8202 -118.4899 -66.7247 61.9652 -0.0993 179.9066 179.9346 -0.0595 179.9101 -0.1536 -0.0849 179.8514 0.0913 -179.9029 -179.9725 0.0333 0.119 -179.1483 -179.8869 0.8458 -62.1237 175.1019 54.0453 117.0885 -5.6859 -126.7424 65.4225 -174.0579 -54.8503 -63.3927 57.1269 176.3345 173.639 -65.9858 54.328 -57.6835 62.6917 -176.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00390 0.00611 0.00833 0.01065 0.01290 0.01568 0.01691 0.01777 0.01928 0.01962 0.01995 0.02031 0.02058 0.02099 0.02164 0.02175 0.02237 0.02258 0.02502 0.02902 0.05296 0.06349 0.06998 0.07165 0.07239 0.07341 0.07543 0.14341 0.15417 0.15629 0.15924 0.15975 0.15997 0.16003 0.16032 0.16065 0.16128 0.16204 0.16529 0.16605 0.16679 0.17173 0.19530 0.20881 0.21841 0.22115 0.22284 0.22618 0.22749 0.23126 0.23553 0.23720 0.23959 0.24766 0.26133 0.28020 0.30945 0.32507 0.33431 0.34111 0.34589 0.34800 0.34961 0.34990 0.35139 0.35188 0.35275 0.35332 0.35509 0.35572 0.35609 0.35812 0.36370 0.37977 0.39263 0.39549 0.40718 0.42048 0.45590 0.46166 0.47729 0.49720 0.50148 0.51006 0.52805 0.88827 -9.18944785e-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 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 2.68035 2.88691 2.61124 2.83829 2.58052 2.66865 2.58850 2.61688 2.66457 2.04798 2.69585 2.64460 2.61520 2.05140 2.04651 2.04971 2.67598 2.05325 2.61583 2.70823 2.05507 3.06544 2.33697 2.32886 2.32237 2.75011 2.73029 2.08598 2.06340 2.05291 2.06385 2.08814 2.06368 1.55468 2.17400 2.55301 1.58274 2.15013 2.54982 1.57683 2.54172 2.16367 1.56858 2.59228 2.12215 2.00680 2.15536 2.12100 2.00073 2.14818 2.13427 2.12796 2.08679 2.06835 2.14435 2.08146 2.05731 2.16068 1.99814 2.12432 2.08088 2.12091 2.08127 2.18455 2.05890 2.03960 1.93776 2.23950 2.10579 1.91852 1.90534 1.93860 1.88762 1.89446 1.91859 2.01568 2.05620 1.96618 1.94094 1.91076 1.93550 1.90037 1.91034 1.86403 1.89287 1.97761 1.93243 1.88137 1.88174 1.89488 -0.01822 -3.13410 3.07844 -0.03744 0.01938 3.13706 -3.05554 0.06215 0.04471 -3.07919 3.10532 -0.01858 0.01971 -3.06875 3.12272 0.03427 3.13397 0.00145 0.03848 -3.09404 -0.01830 3.13795 3.08713 -0.03981 3.08965 -0.04426 0.01215 -3.12177 -3.07668 0.06224 0.03684 -3.10742 0.01429 3.14151 -3.13482 -0.00760 -0.01118 -3.14037 3.13306 0.00387 0.85396 -3.03436 -2.29051 0.10436 -0.01486 3.11448 3.14095 -0.01289 -3.13867 0.01995 0.01179 -3.11277 -0.00920 3.11377 -3.13376 -0.01079 -0.02255 3.10290 3.13748 -0.02025 -1.49187 2.72347 0.60507 1.66892 -0.39893 -2.51732 1.33175 -2.85072 -0.79830 -1.10095 0.99978 3.05220 2.98483 -1.21022 0.92354 -0.88342 1.20471 -2.94472 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 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 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-0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00006 -0.00011 0.00017 0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00005 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00001 0.00008 -0.00003 -0.00003 -0.00013 0.00013 -0.00003 -0.00008 0.00008 -0.00008 -0.00000 0.00001 0.00010 -0.00010 -0.00002 0.00001 -0.00006 0.00002 0.00010 -0.00002 -0.00003 -0.00002 -0.00009 -0.00029 0.00011 -0.00009 0.00009 0.00070 -0.00020 0.00041 -0.00004 0.00016 0.00031 0.00051 0.00009 -0.00055 0.00040 -0.00025 0.00001 0.00015 -0.00035 -0.00022 -0.00009 -0.00046 0.00035 -0.00002 0.00050 0.00073 -0.00028 -0.00006 -0.00038 -0.00063 0.00033 0.00009 0.00024 0.00019 0.00002 -0.00003 -0.00037 -0.00022 -0.00012 0.00003 0.00011 -0.00001 -0.00015 -0.00028 0.00008 -0.00007 0.00013 -0.00001 -0.00013 -0.00007 0.00000 0.00006 -0.00007 -0.00010 -0.00001 -0.00004 0.00012 -0.00006 0.00015 -0.00004 -0.00103 -0.00091 -0.00083 -0.00081 -0.00069 -0.00061 0.00013 0.00001 0.00008 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2.61689 2.66453 2.04798 2.69582 2.64460 2.61522 2.05139 2.04650 2.04971 2.67602 2.05326 2.61580 2.70827 2.05507 3.06538 2.33699 2.32888 2.32239 2.75007 2.73026 2.08601 2.06341 2.05290 2.06385 2.08815 2.06369 1.55466 2.17401 2.55303 1.58274 2.15013 2.54983 1.57684 2.54174 2.16367 1.56859 2.59228 2.12215 2.00681 2.15534 2.12101 2.00071 2.14820 2.13427 2.12794 2.08680 2.06835 2.14437 2.08147 2.05728 2.16068 1.99813 2.12433 2.08087 2.12091 2.08128 2.18454 2.05893 2.03958 1.93777 2.23953 2.10575 1.91846 1.90532 1.93864 1.88758 1.89453 1.91860 2.01577 2.05620 1.96614 1.94096 1.91077 1.93552 1.90030 1.91032 1.86408 1.89282 1.97766 1.93250 1.88132 1.88172 1.89486 -0.01827 -3.13437 3.07865 -0.03745 0.01943 3.13780 -3.05588 0.06250 0.04458 -3.07920 3.10566 -0.01812 0.01976 -3.06938 3.12311 0.03397 3.13402 0.00160 0.03813 -3.09429 -0.01834 3.13748 3.08755 -0.03981 3.09044 -0.04347 0.01211 -3.12180 -3.07744 0.06153 0.03689 -3.10732 0.01433 3.14156 -3.13478 -0.00755 -0.01123 -3.14046 3.13296 0.00373 0.85406 -3.03421 -2.29035 0.10456 -0.01487 3.11453 3.14094 -0.01285 -3.13878 0.01981 0.01178 -3.11282 -0.00921 3.11382 -3.13381 -0.01078 -0.02241 3.10293 3.13756 -0.02028 -1.49293 2.72252 0.60409 1.66800 -0.39974 -2.51817 1.33144 -2.85110 -0.79861 -1.10131 0.99934 3.05183 2.98510 -1.21001 0.92381 -0.88306 1.20501 -2.94435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001540 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.538586e-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 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 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4184 1.5277 1.3818 1.502 1.3656 1.4122 1.3698 1.3848 1.41 1.0837 1.4266 1.3995 1.3839 1.0856 1.083 1.0847 1.4161 1.0865 1.3842 1.4331 1.0875 1.6222 1.2367 1.2324 1.2289 1.4553 1.4448 1.1039 1.0919 1.0864 1.0921 1.105 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 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 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.0763 124.561 146.2768 90.6842 123.1934 146.094 90.3459 145.63 123.969 89.8732 148.5265 121.5903 114.9812 123.4928 121.5245 114.6334 123.0818 122.2846 121.9231 119.5641 118.5079 122.8621 119.259 117.8753 123.798 114.4852 121.7147 119.2257 121.519 119.2482 125.1654 117.9661 116.8605 111.0255 128.314 120.6528 109.9232 109.1681 111.0736 108.1528 108.5448 109.9272 115.4899 117.8118 112.6541 111.2079 109.4786 110.8963 108.8831 109.4542 106.801 108.4533 113.3086 110.7204 107.7945 107.8155 108.5684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 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 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 -1.0439 -179.5707 176.3816 -2.1452 1.1102 179.7405 -175.0694 3.5609 2.5618 -176.4245 177.9216 -1.0646 1.1292 -175.8262 178.9188 1.9634 179.5631 0.083 2.2046 -177.2755 -1.0483 179.7912 176.8798 -2.2807 177.0241 -2.5361 0.6959 -178.8643 -176.2809 3.566 2.111 -178.042 0.8186 179.995 -179.6117 -0.4352 -0.6407 -179.9297 179.511 0.222 48.9281 -173.8558 -131.2365 5.9797 -0.8517 178.4466 179.9634 -0.7383 -179.8324 1.1433 0.6755 -178.3489 -0.5273 178.4057 -179.5514 -0.6184 -1.2922 177.7833 179.7642 -1.1604 -85.4781 156.0433 34.6681 95.6219 -22.8567 -144.232 76.3034 -163.334 -45.7389 -63.0796 57.283 174.8781 171.0184 -69.3404 52.9148 -50.6162 69.025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 31 31 31 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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/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:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/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:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2337,.0499;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4505,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;.2012,-2.7597,1.0068;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855; 0.000000 1.407709 0.000000 2.069336 1.525410 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0.01759 0.01227 0.27348 0.48107 0.06046 -0.00396 0.00397 0.01231 0.00510 0.27178 0.48299 0.08027 0.00330 0.00589 0.00615 0.00865 0.27358 0.48092 0.06854 0.00284 0.00350 0.00705 0.01104 0.25679 0.53993 0.31490 -0.00081 0.00316 0.00290 0.00597 0.25908 0.54302 0.34184 -0.03556 0.00474 0.00402 0.00325 0.25953 0.53532 0.31512 -0.02123 0.00542 0.00214 0.00449 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 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 H 0.377422 0.420188 -0.029986 -0.061005 -0.513559 -0.320427 -0.262870 0.167595 -0.027820 0.210426 0.169153 -0.630246 0.174054 -0.387378 0.193786 -0.221080 0.169698 0.204543 -0.509919 0.188880 -0.423090 0.149441 0.171895 0.046952 -0.373698 0.167581 0.140968 0.152522 -0.122846 -0.120385 -0.100795 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.286029 -0.270652 -0.247998 -0.232589 -0.206578 0.066808 0.069956 0.077915 0.083500 0.089078 1.328147 0.771598 1.178523 1.218847 1.328809 1.191872 0.130281 0.123292 0.143115 1.066334 6.192968290650D+02 -5.9356 9.4432 0.5296 11.1663 -105.8532 -136.1622 -108.7093 15.5209 0.9970 -1.9734 11.0551 -19.2540 8.1990 15.5209 0.9970 -1.9734 -49.6478 159.0765 1.9467 -50.9150 23.5610 -2.5828 -13.4935 9.1027 3.9476 0.7052 -3139.6261 -2436.1175 -255.3614 160.2098 -80.8282 297.0346 48.0139 -138.8963 70.6466 -908.9607 -615.0291 -434.1864 14.3038 -28.6082 49.0999 0 -622.0743317 7.497E-9 1.316E-5 8.2191672,-14.3148909,6.0957237,11.5393949,0.7412401,-1.4672072 C01 [X(C14H15B1N1)] -2.3897305 3.7692846 0.1881235 0.000019273 -0.000031986 0.000004181 0.000010168 0.000018731 0.000016665 0.000018114 -0.000009642 -0.000019051 0.000000651 0.000001751 -0.000029104 -0.000007813 0.000002998 0.000013721 0.000003262 -0.000000387 -0.000000712 0.000018148 0.000009901 0.000011520 0.000013172 -0.000001075 0.000004768 -0.000005042 -0.000010426 0.000016620 0.000009677 0.000004585 0.000004772 0.000002300 0.000009562 -0.000003406 -0.000014465 0.000001977 0.000011076 0.000004999 -0.000010027 0.000009646 -0.000004110 -0.000035769 0.000003209 0.000001885 -0.000013025 0.000006797 0.000028129 0.000006342 0.000007833 -0.000043238 0.000007203 0.000009227 -0.000011757 -0.000012292 0.000001459 0.000008695 -0.000005527 -0.000003569 0.000015970 0.000012897 0.000029196 -0.000009828 -0.000007447 -0.000035491 -0.000008710 0.000003829 0.000003652 -0.000009618 0.000013811 -0.000006992 -0.000015760 0.000004380 -0.000009460 0.000007519 0.000009594 -0.000002808 -0.000000631 0.000015073 -0.000004246 -0.000001117 0.000012231 -0.000008094 0.000001322 0.000012779 -0.000010135 -0.000003924 -0.000001690 0.000000747 -0.000004244 -0.000006924 -0.000006405 -0.000023026 -0.000001428 -0.000015614 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/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:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/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:1.0608,-.275,.0653;1.6656,1.006,.1363;.3296,1.6668,-.0489;-.2988,.4029,-.0951;-.3316,2.8563,-.2044;-1.6681,.2792,-.2599;-1.7227,2.7427,-.4048;.1612,3.8214,-.1852;-2.3615,1.5152,-.423;-2.3199,3.6396,-.5366;-3.4362,1.5056,-.5565;3.0102,1.1906,.2862;3.4837,2.1653,.3347;3.762,-.0069,.3642;4.8401,.0506,.4867;3.1574,-1.2484,.268;1.7522,-1.471,.0957;3.7932,-2.1297,.309;1.166,-2.9758,-.0578;-2.3278,-.955,-.2703;-1.9927,-1.8535,.8244;-2.4866,-1.5429,1.7614;-2.3136,-2.8669,.5749;-.918,-1.8933,.9778;-3.7379,-.963,-.585;-4.0587,-1.9997,-.7082;-4.3643,-.507,.2029;-3.9269,-.4408,-1.5252;.7781,-3.3909,1.0406;2.0635,-3.7212,-.4548;.2205,-3.0038,-.8424; Gaussian 16 GINC-IRENE4407 PENASFRA h_biphenylene_hydride 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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/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:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/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:1.0608,-.275,.0653;1.6656,1.006,.1363;.3296,1.6668,-.0489;-.2988,.4029,-.0951;-.3316,2.8563,-.2044;-1.6681,.2792,-.2599;-1.7227,2.7427,-.4048;.1612,3.8214,-.1852;-2.3615,1.5152,-.423;-2.3199,3.6396,-.5366;-3.4362,1.5056,-.5565;3.0102,1.1906,.2862;3.4837,2.1653,.3347;3.762,-.0069,.3642;4.8401,.0506,.4867;3.1574,-1.2484,.268;1.7522,-1.471,.0957;3.7932,-2.1297,.309;1.166,-2.9758,-.0578;-2.3278,-.955,-.2703;-1.9927,-1.8535,.8244;-2.4866,-1.5429,1.7614;-2.3136,-2.8669,.5749;-.918,-1.8933,.9778;-3.7379,-.963,-.585;-4.0587,-1.9997,-.7082;-4.3643,-.507,.2029;-3.9269,-.4407,-1.5252;.7781,-3.3909,1.0406;2.0635,-3.7212,-.4548;.2205,-3.0038,-.8424; h_biphenylene_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 R32 R33 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 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4184 1.5277 1.3818 1.502 1.3656 1.4122 1.3698 1.3848 1.41 1.0837 1.4266 1.3995 1.3839 1.0856 1.083 1.0847 1.4161 1.0865 1.3842 1.4331 1.0875 1.6222 1.2367 1.2324 1.2289 1.4553 1.4448 1.1039 1.0919 1.0864 1.0921 1.105 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 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 21 21 21 21 21 21 25 25 25 25 25 25 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 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.0763 124.561 146.2768 90.6842 123.1934 146.094 90.3459 145.63 123.969 89.8732 148.5265 121.5903 114.9812 123.4928 121.5245 114.6334 123.0818 122.2846 121.9231 119.5641 118.5079 122.8621 119.259 117.8753 123.798 114.4852 121.7147 119.2257 121.519 119.2482 125.1654 117.9661 116.8605 111.0255 128.314 120.6528 109.9232 109.1681 111.0736 108.1528 108.5448 109.9272 115.4899 117.8118 112.6541 111.2079 109.4786 110.8963 108.8831 109.4542 106.801 108.4533 113.3086 110.7204 107.7945 107.8155 108.5684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 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 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 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 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 28 -1.0439 -179.5707 176.3816 -2.1452 1.1102 179.7405 -175.0694 3.5609 2.5618 -176.4245 177.9216 -1.0646 1.1292 -175.8262 178.9188 1.9634 179.5631 0.083 2.2046 -177.2755 -1.0483 179.7912 176.8798 -2.2807 177.0241 -2.5361 0.6959 -178.8643 -176.2809 3.566 2.111 -178.042 0.8186 179.995 -179.6117 -0.4352 -0.6407 -179.9297 179.511 0.222 48.9281 -173.8558 -131.2365 5.9797 -0.8517 178.4466 179.9634 -0.7383 -179.8324 1.1433 0.6755 -178.3489 -0.5273 178.4057 -179.5514 -0.6184 -1.2922 177.7833 179.7642 -1.1604 -85.4781 156.0433 34.6681 95.6219 -22.8567 -144.232 76.3034 -163.334 -45.7389 -63.0796 57.283 174.8781 171.0184 -69.3404 52.9148 -50.6162 69.025 -168.7198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00271 0.00401 0.00448 0.00557 0.00726 0.00912 0.01141 0.01251 0.01378 0.01558 0.01658 0.01841 0.01945 0.02134 0.02249 0.02392 0.02577 0.02730 0.02928 0.03159 0.03404 0.04668 0.04800 0.05166 0.06139 0.06200 0.06287 0.06663 0.10299 0.10390 0.10692 0.11745 0.11831 0.11870 0.12180 0.12405 0.12783 0.13135 0.13359 0.13529 0.14646 0.16411 0.16755 0.16850 0.17608 0.17756 0.17936 0.18369 0.18715 0.18942 0.19137 0.19333 0.19634 0.19976 0.21644 0.22020 0.22949 0.24523 0.26740 0.27546 0.30302 0.30586 0.30871 0.31728 0.33984 0.34160 0.34414 0.34801 0.35258 0.35448 0.35691 0.35808 0.35930 0.36163 0.36634 0.37056 0.38115 0.38849 0.40130 0.44603 0.45863 0.47335 0.48062 0.49885 0.51251 0.51975 0.81212 Angle between quadratic step and forces= 73.87 degrees. 1 2 0.00051998 0.00000025 0.00000020 0.00000004 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 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 2.68035 2.88691 2.61124 2.83829 2.58052 2.66865 2.58850 2.61688 2.66457 2.04798 2.69585 2.64460 2.61520 2.05140 2.04651 2.04971 2.67598 2.05325 2.61583 2.70823 2.05507 3.06544 2.33697 2.32886 2.32237 2.75011 2.73029 2.08598 2.06340 2.05291 2.06385 2.08814 2.06368 1.55468 2.17400 2.55301 1.58274 2.15013 2.54982 1.57683 2.54172 2.16367 1.56858 2.59228 2.12215 2.00680 2.15536 2.12100 2.00073 2.14818 2.13427 2.12796 2.08679 2.06835 2.14435 2.08146 2.05731 2.16068 1.99814 2.12432 2.08088 2.12091 2.08127 2.18455 2.05890 2.03960 1.93776 2.23950 2.10579 1.91852 1.90534 1.93860 1.88762 1.89446 1.91859 2.01568 2.05620 1.96618 1.94094 1.91076 1.93550 1.90037 1.91034 1.86403 1.89287 1.97761 1.93243 1.88137 1.88174 1.89488 -0.01822 -3.13410 3.07844 -0.03744 0.01938 3.13706 -3.05554 0.06215 0.04471 -3.07919 3.10532 -0.01858 0.01971 -3.06875 3.12272 0.03427 3.13397 0.00145 0.03848 -3.09404 -0.01830 3.13795 3.08713 -0.03981 3.08965 -0.04426 0.01215 -3.12177 -3.07668 0.06224 0.03684 -3.10742 0.01429 3.14151 -3.13482 -0.00760 -0.01118 -3.14037 3.13306 0.00387 0.85396 -3.03436 -2.29051 0.10436 -0.01486 3.11448 3.14095 -0.01289 -3.13867 0.01995 0.01179 -3.11277 -0.00920 3.11377 -3.13376 -0.01079 -0.02255 3.10290 3.13748 -0.02025 -1.49187 2.72347 0.60507 1.66892 -0.39893 -2.51732 1.33175 -2.85072 -0.79830 -1.10095 0.99978 3.05220 2.98483 -1.21022 0.92354 -0.88342 1.20471 -2.94472 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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4.577072 3.779214 6.425025 6.364719 7.216671 6.913192 1.999437 0.000000 2.996005 4.373127 4.738762 3.526155 5.920548 3.832005 6.081893 6.856993 5.221504 7.119091 5.812757 5.162301 6.225221 4.793675 5.695241 3.597189 2.361216 3.854020 1.228945 3.319482 2.999929 4.030200 2.906795 2.417086 4.460979 4.397539 5.324218 4.923087 2.001596 2.015301 0.000000 0.8416693 0.4593379 0.3050962 1 -622.074331689 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.30D-14 1.04D-09 XBig12= 1.49D+02 5.73D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.30D-14 1.04D-09 XBig12= 1.59D+01 5.51D-01. 93 vectors produced by pass 2 Test12= 2.30D-14 1.04D-09 XBig12= 4.97D-01 1.25D-01. 93 vectors produced by pass 3 Test12= 2.30D-14 1.04D-09 XBig12= 5.43D-03 8.56D-03. 93 vectors produced by pass 4 Test12= 2.30D-14 1.04D-09 XBig12= 5.26D-05 6.76D-04. 93 vectors produced by pass 5 Test12= 2.30D-14 1.04D-09 XBig12= 3.65D-07 4.97D-05. 93 vectors produced by pass 6 Test12= 2.30D-14 1.04D-09 XBig12= 2.68D-09 4.33D-06. 50 vectors produced by pass 7 Test12= 2.30D-14 1.04D-09 XBig12= 1.94D-11 2.92D-07. 4 vectors produced by pass 8 Test12= 2.30D-14 1.04D-09 XBig12= 1.47D-13 2.55D-08. 3 vectors produced by pass 9 Test12= 2.30D-14 1.04D-09 XBig12= 9.91D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 708 with 96 vectors. Isotropic polarizability for W= 0.000000 244.23 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88460 0.20362 0.24622 0.17689 0.76143 0.49047 0.53491 0.45029 0.45568 0.22636 0.05874 0.38104 -0.33052 -0.17738 0.04600 0.03114 0.00485 0.00816 0.01250 0.02592 0.02717 1.10446 0.88454 0.23715 0.22478 0.17221 0.76254 0.51985 0.52493 0.44201 0.42519 0.06755 0.19893 0.35079 -0.36067 -0.01750 -0.02928 -0.00747 0.00520 0.01604 0.00804 0.02402 0.02650 1.10450 0.88453 0.21801 0.24616 0.16683 0.76607 0.51587 0.53411 0.43040 0.42796 0.20521 0.08344 0.33851 -0.00304 -0.09229 0.12972 -0.00744 0.00525 0.00936 0.01606 0.02331 0.02747 1.10446 0.88461 0.23155 0.22334 0.17709 0.75954 0.51899 0.52266 0.45034 0.45391 0.01586 0.24863 0.35926 -0.11333 0.03724 0.17218 -0.06004 0.00517 0.01537 0.00737 0.02466 0.02214 1.10434 0.88474 0.22958 0.23285 0.18086 0.74576 0.52513 0.51757 0.45755 0.49993 0.17263 0.24042 0.38922 0.09792 0.02190 0.11216 0.04244 0.00428 0.00882 0.00614 0.01917 0.02017 1.10451 0.88476 0.23450 0.21491 0.17552 0.75843 0.53342 0.50790 0.44933 0.41429 0.18974 0.00378 0.35572 0.11971 0.22013 0.05272 0.00145 0.00584 0.01333 0.01867 0.03097 0.03080 1.10443 0.88475 0.23175 0.23215 0.17125 0.75449 0.52318 0.52186 0.43526 0.42616 0.18149 0.22987 0.37258 0.11807 -0.06569 0.07447 0.00698 0.00402 0.01047 0.00684 0.01703 0.02147 0.27190 0.50015 0.05081 -0.01570 0.00636 0.01238 0.00652 1.10437 0.88475 0.22635 0.23238 0.18098 0.74848 0.51407 0.52272 0.45428 0.45550 0.27343 0.16560 0.40801 -0.23881 0.10468 -0.10846 0.04469 0.00400 0.00339 0.01142 0.02074 0.01526 0.27323 0.49828 0.04101 -0.04753 0.00723 0.01097 0.00639 0.27406 0.48813 0.06064 -0.01790 0.01447 0.00443 0.00702 1.10436 0.88473 0.23541 0.22794 0.17800 0.74791 0.52849 0.51559 0.45106 0.48358 0.19838 0.22001 0.38796 0.17471 0.08751 0.08813 0.05712 0.00399 0.01045 0.00510 0.01893 0.02089 0.27220 0.50077 0.05277 -0.02493 0.00634 0.01228 0.00651 1.10443 0.88475 0.22569 0.23736 0.17226 0.75324 0.51197 0.53119 0.43711 0.43969 0.25116 0.15234 0.38876 0.14450 0.07093 0.00464 0.01895 0.00373 0.00342 0.01234 0.02269 0.01624 0.27344 0.49904 0.04998 -0.04069 0.01376 0.00424 0.00646 1.10449 0.88470 0.23122 0.23190 0.16711 0.75814 0.52485 0.52258 0.42530 0.46598 0.22167 0.20653 0.37627 -0.11481 -0.06595 0.18667 0.03563 0.00388 0.00769 0.00624 0.01596 0.02502 1.10466 0.88465 0.22109 0.24941 0.14331 0.76637 0.52097 0.56511 0.37698 0.55786 0.16279 0.18632 0.30704 -0.05374 -0.19295 0.02943 -0.06071 0.00352 0.00813 0.01147 0.01997 0.01862 0.27396 0.48931 0.05835 -0.05020 0.00705 0.01123 0.00575 1.13178 0.85523 0.17243 0.16084 0.16682 0.58982 0.37218 0.36337 0.37146 0.33177 0.26462 0.15519 0.25649 0.16498 -0.00816 0.05073 0.04740 0.01194 0.01337 0.00843 0.01338 0.01585 1.09531 0.89602 0.24683 0.25595 0.29251 0.83802 0.57704 0.59282 0.65544 0.70152 0.33960 0.36432 0.50638 -0.31708 -0.12714 -0.09640 -0.04513 0.00673 0.00477 0.00633 0.00992 0.00737 1.10437 0.88489 0.23239 0.20796 0.19553 0.73996 0.54382 0.49995 0.47933 0.49696 0.36088 0.26108 0.22982 0.09705 -0.02259 0.02628 0.02007 0.02014 0.01013 0.01436 0.01413 0.00657 0.27217 0.49018 0.08568 -0.01801 0.00618 0.00446 0.00989 0.27385 0.48379 0.06260 -0.01342 0.00545 0.01171 0.00411 0.27127 0.44797 0.06940 0.13994 0.01577 0.00453 0.00416 1.10436 0.88492 0.19036 0.22601 0.22035 0.73790 0.47118 0.53022 0.52148 0.48468 0.17539 0.37064 0.32904 0.07112 -0.03123 0.02584 -0.00610 0.01071 0.01926 0.00770 0.01759 0.01227 0.27348 0.48107 0.06046 -0.00396 0.00397 0.01231 0.00510 0.27178 0.48299 0.08027 0.00330 0.00589 0.00615 0.00865 0.27358 0.48092 0.06854 0.00284 0.00350 0.00705 0.01104 0.25679 0.53993 0.31490 -0.00081 0.00316 0.00290 0.00597 0.25908 0.54302 0.34184 -0.03556 0.00474 0.00402 0.00325 0.25953 0.53532 0.31512 -0.02123 0.00542 0.00214 0.00449 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 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 H 0.377422 0.420188 -0.029986 -0.061006 -0.513559 -0.320427 -0.262870 0.167595 -0.027820 0.210426 0.169153 -0.630246 0.174054 -0.387378 0.193786 -0.221080 0.169698 0.204543 -0.509919 0.188880 -0.423090 0.149441 0.171895 0.046952 -0.373698 0.167581 0.140968 0.152522 -0.122846 -0.120385 -0.100795 -1.00000 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 C C C C C C C C C C C C B N C C 0.377422 0.420188 -0.029986 -0.061006 -0.345965 -0.320427 -0.052444 0.141332 -0.456191 -0.193593 -0.016536 0.169698 -0.853944 0.188880 -0.054801 0.087373 -1.00000 315.393 -16.246 275.315 15.535 -9.278 141.989 269.492 -7.849 252.454 13.493 -4.980 148.394 -0.0006 -0.0003 0.0006 10.5386 13.2936 28.3563 67.2549 112.3517 115.8749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.5932 111.8252 115.7722 156.3750 169.2976 199.3562 213.3733 253.0410 275.2254 287.5344 311.5841 332.0413 358.3464 363.2824 388.0869 469.5252 478.3838 488.8023 512.7126 564.9136 586.7544 607.9588 634.1350 644.6791 727.2340 741.9850 767.5476 774.3638 787.4208 814.0441 868.1375 884.6561 891.1634 914.9736 928.8650 970.3250 995.3214 995.6038 1002.8859 1053.1068 1072.1833 1088.1768 1126.3793 1127.9208 1134.6514 1163.0779 1167.7668 1179.9036 1185.7780 1192.7584 1196.6704 1210.7317 1222.8361 1247.7449 1294.0761 1302.4543 1382.8791 1400.4197 1437.7268 1452.8575 1480.0872 1488.2543 1489.4482 1498.3297 1504.2460 1509.0930 1513.1772 1534.4864 1631.0544 1650.5058 1661.1684 1725.9609 2279.1656 2308.5844 2358.8361 2938.6389 2949.0333 3081.3760 3111.7862 3128.1810 3154.7994 3174.1418 3175.1613 3192.9592 3193.2510 3202.3468 3214.7558 3.1207 4.3603 3.3896 2.9913 3.6068 1.1266 2.8034 1.9912 2.4978 1.2642 1.5909 2.6573 3.7743 4.9174 2.5253 4.1271 3.2526 3.2884 4.2055 3.5768 3.9754 5.4114 4.0304 5.6592 3.2393 4.5948 1.7100 1.2518 4.6140 4.4309 1.7553 1.4750 1.5418 2.6797 1.6297 1.2818 1.5233 2.6112 6.3757 2.8104 1.8836 1.4229 2.0522 1.3804 1.6989 1.4758 1.3087 1.3915 1.2917 1.6601 1.7611 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