Gaussian 16 GINC-IRENE5881 PENASFRA h_naphthalene_h2 ES64L-G16RevC.02 16-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 168.9461 0 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;s18;/rC:1.1235,1.8469,-.1081;.9049,.4896,-.0508;-.4347,-.028,-.0153;-1.4951,.9263,.0422;-1.2226,2.3171,.0049;.0611,2.7696,-.0925;2.14,2.2205,-.1441;-.7671,-1.4289,-.1008;-2.8432,.4885,.1094;-2.0553,3.0118,.0391;.272,3.8321,-.1366;-3.1471,-.8397,.0621;-2.106,-1.7785,-.0836;-3.6274,1.2356,.1789;-4.1775,-1.1748,.0995;-2.3722,-2.8251,-.1922;.1793,-2.6854,-.1675;2.004,-.4174,.0016;3.1751,-.0493,-.7764;3.763,.7694,-.3315;3.8314,-.9212,-.8513;2.8751,.244,-1.784;2.3623,-.7634,1.3727;3.0486,-1.6145,1.3686;2.8474,.0814,1.8884;1.4712,-1.0456,1.9336;-.449,-3.635,-.4773;.6687,-2.8658,.891;1.0273,-2.4972,-.9661;1.6679,-1.2646,-.4098; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_naphthalene_h2.log nprocshared=128 mem=30GB chk=h_naphthalene_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 h_naphthalene_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 19 23 30 20 21 22 24 25 26 1.3759 1.4072 1.0836 1.4365 1.4259 1.4278 1.4423 1.4177 1.419 1.3647 1.085 1.0842 1.3839 1.5745 1.3634 1.0853 1.4094 1.0842 1.0854 1.18 1.18 1.18 1.4534 1.4587 1.0 1.1018 1.0939 1.0915 1.0934 1.1022 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 28 29 29 19 23 30 23 30 30 20 21 22 21 22 22 24 25 26 25 26 26 121.7646 119.3786 118.8425 120.3046 120.4319 119.2513 116.9187 124.2939 118.7117 120.7911 120.0858 119.1099 120.5295 118.6766 120.7866 119.5718 119.6942 120.7212 117.8788 129.7263 112.3617 120.709 118.4933 120.7864 119.198 120.7775 119.9876 123.2106 118.6645 118.1242 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 116.1254 112.0094 105.3472 111.4239 105.3725 105.5665 113.7036 108.5622 109.9217 107.4414 108.6475 108.417 109.5887 111.4719 110.1358 108.7956 108.2703 108.507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 30 30 30 2 2 2 19 19 19 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 30 19 23 30 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1.9903 -176.7265 -179.4037 1.8796 1.1362 179.846 -177.477 1.2327 -3.8124 172.9738 174.9195 -8.2944 -36.3947 93.1779 -152.5485 144.875 -85.5523 28.7213 2.7184 -178.6172 -174.2545 4.41 -178.5698 3.7082 -1.8372 -179.5592 0.2745 179.2965 -178.4028 0.6192 -2.8284 178.3855 175.8585 -2.9276 -2.2541 179.0497 178.7447 0.0485 -2.4042 177.2832 175.7014 -4.6112 -167.1121 72.8879 -47.1121 15.0652 -104.9348 135.0652 -1.3507 -179.1442 177.4075 -0.386 4.0858 -175.6032 -178.103 2.208 74.222 -166.2571 -47.8208 -55.6314 63.8895 -177.6742 -169.6384 -50.1175 68.3188 167.6215 -71.8833 48.6155 -60.4032 60.092 -179.4093 53.4828 173.9781 -65.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00216 0.00757 0.01001 0.01323 0.01700 0.01759 0.01855 0.01973 0.02074 0.02134 0.02174 0.02210 0.02254 0.02260 0.02332 0.02358 0.02462 0.03083 0.04286 0.05568 0.06083 0.06203 0.06324 0.06438 0.06473 0.06976 0.07544 0.14457 0.15569 0.15934 0.15996 0.15998 0.16001 0.16002 0.16008 0.16015 0.16024 0.16044 0.16126 0.16235 0.16473 0.17127 0.18393 0.19937 0.22053 0.22265 0.22884 0.23489 0.24344 0.24748 0.25479 0.25940 0.26013 0.26739 0.27557 0.33382 0.33724 0.34138 0.34388 0.34480 0.34658 0.34829 0.35354 0.35378 0.35403 0.35496 0.35497 0.35691 0.37125 0.37832 0.38516 0.39119 0.40347 0.41726 0.42126 0.43187 0.43688 0.46266 0.48568 0.49107 0.50791 0.50813 1.38588 -3.66249675e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.58532 2.65759 2.04897 2.69655 2.78542 2.70654 2.72785 2.67833 2.67563 2.58182 2.05064 2.04696 2.61127 3.07970 2.57987 2.05013 2.66474 2.05059 2.05021 2.29246 2.33077 2.34841 2.80719 2.80702 1.99017 2.05744 2.05927 2.05632 2.05887 2.05821 2.05553 2.09509 2.10484 2.08326 2.15791 2.04668 2.07858 2.00562 2.17042 2.10715 2.10683 2.08704 2.08932 2.12000 2.06495 2.09823 2.08086 2.09056 2.11176 2.02132 2.20880 2.05290 2.08958 2.07604 2.11757 2.09834 2.09820 2.08664 2.16292 2.05675 2.06351 1.93824 1.93089 1.93840 1.90160 1.86762 1.88505 1.97755 1.96477 1.85368 1.96906 1.83105 1.85377 1.92114 1.88918 1.88828 1.92210 1.92500 1.91749 1.89373 1.91121 1.88575 1.92866 1.91581 1.92785 -0.00781 3.13970 3.13459 -0.00109 -0.00059 -3.14002 3.14021 0.00078 0.01150 -3.13028 -3.13611 0.00530 -1.06260 1.19799 -3.06354 2.08462 -1.93797 0.08368 -0.00740 3.13600 3.13437 -0.00542 -3.13395 0.02792 0.00745 -3.11387 -0.00012 -3.14066 3.13967 -0.00088 -0.00004 -3.14145 -3.13985 0.00193 0.00440 -3.13939 -3.13826 0.00113 -0.00449 3.13956 3.11872 -0.02042 -3.08944 1.07983 -1.01334 0.07276 -2.04116 2.14886 0.00313 -3.14047 -3.13866 0.00093 -0.00076 3.13837 -3.14036 -0.00123 1.19327 -2.98833 -0.91129 -1.06515 1.03644 3.11348 -3.07548 -0.97390 1.10314 3.01105 -1.16571 0.93490 -1.00718 1.09924 -3.08333 0.98946 3.09588 -1.08670 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00026 -0.00027 -0.00026 -0.00025 -0.00029 -0.00028 -0.00027 -0.00027 -0.00032 -0.00029 -0.00030 -0.00035 -0.00032 -0.00031 -0.00035 -0.00032 2.58532 2.65759 2.04897 2.69655 2.78544 2.70654 2.72786 2.67832 2.67564 2.58183 2.05064 2.04695 2.61126 3.07972 2.57987 2.05013 2.66474 2.05059 2.05022 2.29247 2.33071 2.34847 2.80720 2.80700 1.99021 2.05744 2.05927 2.05632 2.05887 2.05821 2.05553 2.09510 2.10483 2.08326 2.15791 2.04670 2.07857 2.00562 2.17042 2.10715 2.10683 2.08704 2.08931 2.12000 2.06495 2.09823 2.08086 2.09056 2.11176 2.02132 2.20880 2.05290 2.08958 2.07603 2.11757 2.09834 2.09821 2.08663 2.16293 2.05675 2.06351 1.93821 1.93090 1.93841 1.90167 1.86753 1.88508 1.97753 1.96480 1.85368 1.96903 1.83105 1.85380 1.92113 1.88918 1.88828 1.92211 1.92499 1.91749 1.89373 1.91120 1.88578 1.92863 1.91581 1.92786 -0.00786 3.13955 3.13458 -0.00120 -0.00061 -3.14001 3.14015 0.00075 0.01159 -3.13016 -3.13591 0.00552 -1.06240 1.19816 -3.06333 2.08472 -1.93790 0.08380 -0.00747 3.13593 3.13428 -0.00551 -3.13386 0.02811 0.00756 -3.11365 -0.00012 -3.14067 3.13967 -0.00088 -0.00004 -3.14144 -3.13985 0.00194 0.00444 -3.13938 -3.13822 0.00115 -0.00455 3.13953 3.11857 -0.02053 -3.08935 1.07984 -1.01337 0.07294 -2.04105 2.14892 0.00318 -3.14046 -3.13861 0.00094 -0.00078 3.13832 -3.14034 -0.00124 1.19300 -2.98860 -0.91155 -1.06542 1.03617 3.11322 -3.07577 -0.97418 1.10287 3.01078 -1.16603 0.93461 -1.00748 1.09890 -3.08365 0.98915 3.09553 -1.08702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001114 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.140645e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 19 23 30 20 21 22 24 25 26 1.3681 1.4063 1.0843 1.427 1.474 1.4322 1.4435 1.4173 1.4159 1.3662 1.0852 1.0832 1.3818 1.6297 1.3652 1.0849 1.4101 1.0851 1.0849 1.2131 1.2334 1.2427 1.4855 1.4854 1.0532 1.0887 1.0897 1.0882 1.0895 1.0892 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 28 29 29 19 23 30 23 30 30 20 21 22 21 22 22 24 25 26 25 26 26 120.04 120.5983 119.3617 123.6392 117.266 119.0939 114.9136 124.3557 120.7307 120.7125 119.5785 119.7089 121.4673 118.3128 120.2199 119.2245 119.7805 120.9949 115.8129 126.5551 117.6223 119.724 118.9483 121.3277 120.2262 120.2182 119.5555 123.9263 117.8432 118.2304 111.0527 110.6318 111.0623 108.9534 107.0065 108.0057 113.3052 112.5731 106.2079 112.8187 104.9117 106.2134 110.0733 108.2423 108.1904 110.1283 110.2946 109.8639 108.5027 109.5042 108.0453 110.5039 109.7678 110.4576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 30 30 30 2 2 2 19 19 19 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 30 19 23 30 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 -0.4473 179.8915 179.5987 -0.0626 -0.0341 -179.9099 179.9206 0.0448 0.659 -179.3517 -179.6856 0.3036 -60.8826 68.6399 -175.5281 119.4402 -111.0373 4.7947 -0.424 179.6793 179.5864 -0.3104 -179.562 1.5998 0.4266 -178.4115 -0.0068 -179.9468 179.8898 -0.0502 -0.0025 -179.9916 -179.9003 0.1106 0.252 -179.8738 -179.8092 0.065 -0.2571 179.8835 178.6896 -1.1699 -177.0118 61.8699 -58.06 4.1687 -116.9496 123.1205 0.1792 -179.9357 -179.832 0.0531 -0.0434 179.8156 -179.9293 -0.0703 68.3694 -171.2188 -52.2133 -61.0283 59.3835 178.389 -176.2122 -55.8004 63.2052 172.5204 -66.7903 53.5656 -57.7072 62.982 -176.662 56.6917 177.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 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 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 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. 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9461 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 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 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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 1.10435 0.88466 0.23135 0.23833 0.17524 0.75127 0.52136 0.52723 0.44489 0.44757 0.25759 0.14655 0.37476 0.03390 0.14201 -0.09614 0.00838 0.00404 0.00442 0.01242 0.02088 0.01533 1.10449 0.88464 0.20763 0.22587 0.19368 0.75445 0.49262 0.51268 0.48319 0.42014 0.12474 0.11124 0.38910 0.13205 -0.02970 0.03711 -0.04669 0.00619 0.01085 0.01171 0.02327 0.03332 1.10444 0.88486 0.22189 0.23558 0.17213 0.75840 0.51581 0.54140 0.44872 0.38323 0.19124 0.19746 0.36360 -0.40211 0.10073 -0.24721 0.00704 0.00448 0.00957 0.01065 0.02128 0.02486 1.10442 0.88484 0.23485 0.23193 0.16736 0.76121 0.53711 0.53165 0.43889 0.37082 0.20003 0.15440 0.35549 -0.04202 -0.02075 0.03289 -0.03693 0.00449 0.01189 0.00965 0.02314 0.02393 1.10442 0.88464 0.24033 0.23106 0.16678 0.75819 0.53016 0.52612 0.42660 0.45671 0.20311 0.19197 0.35644 0.03209 -0.02947 0.02149 0.03024 0.00406 0.00823 0.00727 0.01686 0.02246 1.10438 0.88470 0.23954 0.23038 0.17174 0.75316 0.53223 0.52119 0.43925 0.43968 0.15598 0.25017 0.36831 0.22693 -0.05851 0.10126 0.02461 0.00384 0.01115 0.00430 0.02074 0.01907 0.27230 0.48990 0.04303 -0.02331 0.01379 0.00541 0.00628 1.10462 0.88468 0.24303 0.22532 0.14815 0.76216 0.54647 0.52899 0.38628 0.47803 0.24259 0.16980 0.32254 0.12041 -0.01558 -0.17975 -0.04022 0.00358 0.01038 0.00773 0.02227 0.01459 1.10437 0.88470 0.22663 0.24076 0.17517 0.75262 0.51787 0.52936 0.44418 0.44392 0.19745 0.20565 0.37845 -0.05058 -0.04581 0.03269 0.03534 0.00401 0.00624 0.00830 0.01643 0.02291 0.27200 0.49385 0.03697 -0.01766 0.01012 0.00886 0.00562 0.27196 0.49381 0.02005 -0.04842 0.00463 0.01416 0.00603 1.10443 0.88464 0.23148 0.24296 0.16365 0.75809 0.52447 0.53689 0.42078 0.44666 0.24010 0.15821 0.35836 0.22796 0.05583 0.06351 0.01780 0.00373 0.00435 0.01180 0.02110 0.01898 1.10444 0.88467 0.23860 0.22944 0.16802 0.75780 0.52936 0.52311 0.42910 0.46554 0.17378 0.24705 0.37847 0.00850 0.12768 0.15693 0.01318 0.00376 0.00933 0.00403 0.02107 0.02113 0.27228 0.49412 0.04311 -0.02337 0.00965 0.00907 0.00617 0.27255 0.49642 0.02861 -0.04725 0.01349 0.00514 0.00567 0.27369 0.48722 0.04829 -0.04774 0.00459 0.01424 0.00566 1.13176 0.85501 0.16680 0.17301 0.16394 0.59594 0.38015 0.38034 0.37291 0.32981 0.21802 0.19333 0.24342 0.20488 -0.01860 0.08436 0.07018 0.01214 0.01971 0.00422 0.01167 0.01853 1.09540 0.89594 0.25562 0.28215 0.24942 0.85725 0.60163 0.64426 0.59354 0.67949 0.38558 0.41830 0.36538 -0.47413 -0.10316 0.04980 -0.00551 0.00908 0.00948 0.00536 0.00568 0.00788 1.10438 0.88482 0.20753 0.23097 0.19851 0.74152 0.50064 0.54240 0.48395 0.51721 0.25770 0.33991 0.22832 0.10053 0.01019 0.01389 -0.03209 0.01355 0.01847 0.00390 0.00609 0.01490 0.27215 0.47137 0.02837 0.01675 0.00639 0.01168 0.00383 0.27091 0.46995 0.01155 0.00138 0.00816 0.00972 0.00368 0.27022 0.46862 -0.00913 0.00301 0.00610 0.00474 0.01078 1.10439 0.88480 0.22126 0.23184 0.18347 0.74307 0.52628 0.54406 0.45658 0.51279 0.30605 0.33720 0.17814 0.10850 0.01787 0.01414 -0.03783 0.01567 0.01698 0.00603 0.00507 0.01325 0.27103 0.47084 0.01383 0.00093 0.00874 0.00974 0.00312 0.27207 0.47188 0.02519 0.01624 0.00634 0.01149 0.00388 0.27013 0.46530 -0.00748 0.01367 0.00872 0.00526 0.00788 0.26042 0.54695 0.25611 -0.03560 0.00354 0.00681 0.00297 0.25735 0.54282 0.25601 -0.04837 0.00332 0.00272 0.00652 0.25612 0.56777 0.25899 -0.02270 0.00417 0.00287 0.00614 0.24308 0.37088 0.08481 -0.14671 0.01229 0.03258 0.00966 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H H -0.250398 -0.082583 0.451950 0.020712 -0.189744 -0.444090 0.192607 0.013927 -0.130633 0.190234 0.237787 -0.495785 -0.494998 0.188975 0.225374 0.214051 -0.611525 0.171556 -0.387272 0.189469 0.224651 0.245664 -0.389633 0.221766 0.192908 0.236528 -0.041196 -0.020366 -0.073360 0.393424 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.360618 -0.352035 -0.343240 -0.324683 -0.281871 0.011345 0.032475 0.039893 0.045381 0.051181 1.278070 0.946423 0.943985 1.139488 1.157422 1.288191 0.158101 1.267086 0.125012 0.119248 5.439382606033D+02 5.8493 6.8132 0.7516 9.0111 -61.9714 -101.6032 -88.5829 -0.1789 1.7256 -0.4845 22.0811 -17.5507 -4.5305 -0.1789 1.7256 -0.4845 54.4733 115.2568 -2.8631 -3.1549 4.7657 -2.2618 23.7542 5.9918 3.1942 -2.0385 -1768.9225 -1662.1211 -274.7485 -8.0687 -45.7816 33.6499 -33.0807 -61.0844 -46.1713 -537.6388 -384.7207 -330.9617 -9.7903 -12.2906 -0.1052 0 -546.4323308 7.98E-9 3.684E-6 16.4167672,-13.0484869,-3.3682803,-0.1329849,1.2829753,-0.3602337 C01 [X(C12H16B1N1)] 2.3013074 2.6805213 0.2957167 -0.000001875 0.000001027 0.000004579 0.000000605 -0.000001952 0.000003710 -0.000000765 0.000003281 -0.000001534 0.000002334 0.000001343 -0.000000718 -0.000000612 0.000000246 0.000001257 0.000004258 -0.000000285 0.000002133 0.000001926 -0.000001270 0.000004734 -0.000002649 0.000000470 -0.000004351 -0.000000949 0.000000812 -0.000003934 0.000002054 0.000001331 0.000000681 0.000002045 -0.000000467 0.000005180 -0.000001119 0.000004144 -0.000005160 0.000001011 0.000002074 -0.000004695 0.000001450 0.000002910 -0.000003204 0.000000112 0.000002930 -0.000007534 -0.000001062 0.000002510 -0.000008536 0.000000462 -0.000001893 0.000014219 0.000002170 0.000001633 0.000006941 0.000002121 -0.000001561 0.000003956 0.000001552 0.000000143 0.000004334 0.000001731 -0.000000015 0.000003838 0.000003151 0.000000508 0.000002000 -0.000004409 -0.000003862 0.000001487 -0.000002170 -0.000003414 0.000003441 -0.000003037 -0.000005084 0.000004338 -0.000003404 -0.000004192 0.000001930 -0.000001116 0.000001053 -0.000009352 -0.000004861 0.000002079 -0.000005946 0.000004325 -0.000000425 -0.000006318 -0.000003278 -0.000004075 -0.000007476 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;s18;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1443,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9264,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0611,-1.0143;2.3633,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.0929,-2.5738,-1.0157;1.5674,-1.4231,-.0682; Gaussian 16 GINC-IRENE5881 PENASFRA h_naphthalene_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9461 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,18/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHB4N4CHHHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;s17;s17;s17;s18;/rC:1.1189,1.801,.236;.8343,.4687,.111;-.4899,-.0485,-.0133;-1.5262,.9401,-.0134;-1.2133,2.3167,.1125;.0776,2.7462,.2376;2.1443,2.1394,.3338;-.8087,-1.4513,-.1325;-2.8774,.5362,-.1385;-2.029,3.0324,.1086;.3079,3.8001,.3353;-3.1793,-.7899,-.2577;-2.1513,-1.7551,-.2527;-3.6541,1.2936,-.1375;-4.212,-1.1083,-.3551;-2.428,-2.8,-.3464;.2479,-2.692,-.1122;1.9722,-.4682,.1144;2.9264,-.2379,-1.0007;3.4472,.7074,-.8576;3.6402,-1.0611,-1.0143;2.3633,-.2214,-1.9317;2.6415,-.5476,1.4381;3.3794,-1.3485,1.4049;3.1215,.4044,1.6606;1.8845,-.7755,2.1852;-.3184,-3.7496,-.2922;.8458,-2.736,.9656;1.0929,-2.5738,-1.0157;1.5674,-1.4231,-.0682; h_naphthalene_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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 27 28 29 19 23 30 20 21 22 24 25 26 1.3681 1.4063 1.0843 1.427 1.474 1.4322 1.4435 1.4173 1.4159 1.3662 1.0852 1.0832 1.3818 1.6297 1.3652 1.0849 1.4101 1.0851 1.0849 1.2131 1.2334 1.2427 1.4855 1.4854 1.0532 1.0887 1.0897 1.0882 1.0895 1.0892 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 27 27 28 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 27 28 29 28 29 29 19 23 30 23 30 30 20 21 22 21 22 22 24 25 26 25 26 26 120.04 120.5983 119.3617 123.6392 117.266 119.0939 114.9136 124.3557 120.7307 120.7125 119.5785 119.7089 121.4673 118.3128 120.2199 119.2245 119.7805 120.9949 115.8129 126.5551 117.6223 119.724 118.9483 121.3277 120.2262 120.2182 119.5555 123.9263 117.8432 118.2304 111.0527 110.6318 111.0623 108.9534 107.0065 108.0057 113.3052 112.5731 106.2079 112.8187 104.9117 106.2134 110.0733 108.2423 108.1904 110.1283 110.2946 109.8639 108.5027 109.5042 108.0453 110.5039 109.7678 110.4576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 2 2 2 23 23 23 30 30 30 2 2 2 19 19 19 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 3 18 3 18 5 11 5 11 4 8 4 8 19 23 30 19 23 30 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 27 28 29 27 28 29 13 15 13 15 8 16 8 16 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 -0.4473 179.8915 179.5987 -0.0626 -0.0341 -179.9099 179.9206 0.0448 0.659 -179.3517 -179.6856 0.3036 -60.8826 68.6399 -175.5281 119.4402 -111.0373 4.7947 -0.424 179.6793 179.5864 -0.3104 -179.562 1.5998 0.4266 -178.4115 -0.0068 -179.9468 179.8898 -0.0502 -0.0025 -179.9916 -179.9003 0.1106 0.252 -179.8738 -179.8092 0.065 -0.2571 179.8835 178.6896 -1.1699 -177.0118 61.8699 -58.06 4.1687 -116.9496 123.1205 0.1792 -179.9357 -179.832 0.0531 -0.0434 179.8156 -179.9293 -0.0703 68.3694 -171.2188 -52.2133 -61.0283 59.3835 178.389 -176.2122 -55.8004 63.2052 172.5204 -66.7903 53.5656 -57.7072 62.982 -176.662 56.6917 177.381 -62.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00185 0.00232 0.00795 0.00860 0.01324 0.01581 0.01678 0.01800 0.01882 0.02029 0.02215 0.02318 0.02451 0.02532 0.02598 0.02662 0.02835 0.03041 0.03878 0.04633 0.04701 0.04713 0.04808 0.05192 0.05607 0.05703 0.05834 0.09789 0.11100 0.11367 0.11996 0.12072 0.12241 0.12435 0.12526 0.12819 0.13152 0.13678 0.14811 0.15418 0.16450 0.17323 0.17678 0.18124 0.18261 0.18666 0.18950 0.19314 0.19329 0.19817 0.19977 0.20919 0.21027 0.21353 0.22880 0.26957 0.28017 0.29434 0.30001 0.32268 0.33017 0.34807 0.34955 0.35060 0.35137 0.35283 0.35657 0.35724 0.35929 0.35944 0.36018 0.36108 0.36233 0.36476 0.37594 0.40810 0.41548 0.44712 0.49245 0.51280 0.51722 0.52304 1.26161 Angle between quadratic step and forces= 63.97 degrees. 1 2 0.00066016 0.00000024 0.00000013 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 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 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 2.58532 2.65759 2.04897 2.69655 2.78542 2.70654 2.72785 2.67833 2.67563 2.58182 2.05064 2.04696 2.61127 3.07970 2.57987 2.05013 2.66474 2.05059 2.05021 2.29246 2.33077 2.34841 2.80719 2.80702 1.99017 2.05744 2.05927 2.05632 2.05887 2.05821 2.05553 2.09509 2.10484 2.08326 2.15791 2.04668 2.07858 2.00562 2.17042 2.10715 2.10683 2.08704 2.08932 2.12000 2.06495 2.09823 2.08086 2.09056 2.11176 2.02132 2.20880 2.05290 2.08958 2.07604 2.11757 2.09834 2.09820 2.08664 2.16292 2.05675 2.06351 1.93824 1.93089 1.93840 1.90160 1.86762 1.88505 1.97755 1.96477 1.85368 1.96906 1.83105 1.85377 1.92114 1.88918 1.88828 1.92210 1.92500 1.91749 1.89373 1.91121 1.88575 1.92866 1.91581 1.92785 -0.00781 3.13970 3.13459 -0.00109 -0.00059 -3.14002 3.14021 0.00078 0.01150 -3.13028 -3.13611 0.00530 -1.06260 1.19799 -3.06354 2.08462 -1.93797 0.08368 -0.00740 3.13600 3.13437 -0.00542 -3.13395 0.02792 0.00745 -3.11387 -0.00012 -3.14066 3.13967 -0.00088 -0.00004 -3.14145 -3.13985 0.00193 0.00440 -3.13939 -3.13826 0.00113 -0.00449 3.13956 3.11872 -0.02042 -3.08944 1.07983 -1.01334 0.07276 -2.04116 2.14886 0.00313 -3.14047 -3.13866 0.00093 -0.00076 3.13837 -3.14036 -0.00123 1.19327 -2.98833 -0.91129 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1.97760 1.96475 1.85366 1.96904 1.83093 1.85389 1.92121 1.88917 1.88830 1.92206 1.92497 1.91749 1.89374 1.91118 1.88576 1.92867 1.91578 1.92788 -0.00793 3.13954 3.13452 -0.00119 -0.00062 -3.14000 3.14012 0.00075 0.01171 -3.13007 -3.13586 0.00555 -1.06179 1.19881 -3.06260 2.08541 -1.93718 0.08459 -0.00755 3.13586 3.13422 -0.00555 -3.13376 0.02845 0.00763 -3.11333 -0.00011 -3.14065 3.13967 -0.00088 -0.00005 -3.14145 -3.13984 0.00194 0.00448 -3.13936 -3.13818 0.00116 -0.00460 3.13950 3.11830 -0.02079 -3.08893 1.08007 -1.01318 0.07362 -2.04057 2.14937 0.00321 -3.14044 -3.13858 0.00096 -0.00078 3.13829 -3.14033 -0.00125 1.19294 -2.98868 -0.91163 -1.06548 1.03609 3.11314 -3.07588 -0.97431 1.10274 3.01071 -1.16605 0.93458 -1.00748 1.09894 -3.08361 0.98907 3.09550 -1.08706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002777 0.000660 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.865487e-08 0.000000 1.368092 0.000000 2.463893 1.426955 0.000000 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4.235100 1.831087 1.053153 2.030026 2.948894 2.307126 2.355827 2.046748 2.336492 2.957011 2.366008 3.003114 1.820193 1.564259 0.000000 1.0180361 0.6650586 0.4398496 1 -546.432330807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.96D-14 1.08D-09 XBig12= 1.13D+02 4.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.96D-14 1.08D-09 XBig12= 1.05D+01 4.37D-01. 90 vectors produced by pass 2 Test12= 1.96D-14 1.08D-09 XBig12= 2.47D-01 6.98D-02. 90 vectors produced by pass 3 Test12= 1.96D-14 1.08D-09 XBig12= 2.78D-03 5.21D-03. 90 vectors produced by pass 4 Test12= 1.96D-14 1.08D-09 XBig12= 2.12D-05 6.30D-04. 90 vectors produced by pass 5 Test12= 1.96D-14 1.08D-09 XBig12= 1.40D-07 4.16D-05. 89 vectors produced by pass 6 Test12= 1.96D-14 1.08D-09 XBig12= 9.05D-10 2.47D-06. 38 vectors produced by pass 7 Test12= 1.96D-14 1.08D-09 XBig12= 4.89D-12 2.30D-07. 3 vectors produced by pass 8 Test12= 1.96D-14 1.08D-09 XBig12= 2.77D-14 1.94D-08. 1 vectors produced by pass 9 Test12= 1.96D-14 1.08D-09 XBig12= 1.13D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 671 with 93 vectors. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. 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6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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 1.10435 0.88466 0.23135 0.23833 0.17524 0.75127 0.52136 0.52723 0.44489 0.44757 0.25759 0.14655 0.37476 0.03390 0.14201 -0.09614 0.00838 0.00404 0.00442 0.01242 0.02088 0.01533 1.10449 0.88464 0.20763 0.22587 0.19368 0.75445 0.49262 0.51268 0.48319 0.42014 0.12474 0.11124 0.38910 0.13205 -0.02970 0.03711 -0.04669 0.00619 0.01085 0.01171 0.02327 0.03332 1.10444 0.88486 0.22189 0.23558 0.17213 0.75840 0.51581 0.54140 0.44872 0.38323 0.19124 0.19746 0.36360 -0.40211 0.10073 -0.24721 0.00704 0.00448 0.00957 0.01065 0.02128 0.02486 1.10442 0.88484 0.23485 0.23193 0.16736 0.76121 0.53711 0.53165 0.43889 0.37082 0.20003 0.15440 0.35549 -0.04202 -0.02075 0.03289 -0.03693 0.00449 0.01189 0.00965 0.02314 0.02393 1.10442 0.88464 0.24033 0.23106 0.16678 0.75819 0.53016 0.52612 0.42660 0.45671 0.20311 0.19197 0.35644 0.03209 -0.02947 0.02149 0.03024 0.00406 0.00823 0.00727 0.01686 0.02246 1.10438 0.88470 0.23954 0.23038 0.17174 0.75316 0.53223 0.52119 0.43925 0.43968 0.15598 0.25017 0.36831 0.22693 -0.05851 0.10126 0.02461 0.00384 0.01115 0.00430 0.02074 0.01907 0.27230 0.48990 0.04303 -0.02331 0.01379 0.00541 0.00628 1.10462 0.88468 0.24303 0.22532 0.14815 0.76216 0.54647 0.52899 0.38628 0.47803 0.24259 0.16980 0.32254 0.12041 -0.01558 -0.17975 -0.04022 0.00358 0.01038 0.00773 0.02227 0.01459 1.10437 0.88470 0.22663 0.24076 0.17517 0.75262 0.51787 0.52936 0.44418 0.44392 0.19745 0.20565 0.37845 -0.05058 -0.04581 0.03269 0.03534 0.00401 0.00624 0.00830 0.01643 0.02291 0.27200 0.49385 0.03697 -0.01766 0.01012 0.00886 0.00562 0.27196 0.49381 0.02005 -0.04842 0.00463 0.01416 0.00603 1.10443 0.88464 0.23148 0.24296 0.16365 0.75809 0.52447 0.53689 0.42078 0.44666 0.24010 0.15821 0.35836 0.22796 0.05583 0.06351 0.01780 0.00373 0.00435 0.01180 0.02110 0.01898 1.10444 0.88467 0.23860 0.22944 0.16802 0.75780 0.52936 0.52311 0.42910 0.46554 0.17378 0.24705 0.37847 0.00850 0.12768 0.15693 0.01318 0.00376 0.00933 0.00403 0.02107 0.02113 0.27228 0.49412 0.04311 -0.02337 0.00965 0.00907 0.00617 0.27255 0.49642 0.02861 -0.04725 0.01349 0.00514 0.00567 0.27369 0.48722 0.04829 -0.04774 0.00459 0.01424 0.00566 1.13176 0.85501 0.16680 0.17301 0.16394 0.59594 0.38015 0.38034 0.37291 0.32981 0.21802 0.19333 0.24342 0.20488 -0.01860 0.08436 0.07018 0.01214 0.01971 0.00422 0.01167 0.01853 1.09540 0.89594 0.25562 0.28215 0.24942 0.85725 0.60163 0.64426 0.59354 0.67949 0.38558 0.41830 0.36538 -0.47413 -0.10316 0.04980 -0.00551 0.00908 0.00948 0.00536 0.00568 0.00788 1.10438 0.88482 0.20753 0.23097 0.19851 0.74152 0.50064 0.54240 0.48395 0.51721 0.25770 0.33991 0.22832 0.10053 0.01019 0.01389 -0.03209 0.01355 0.01847 0.00390 0.00609 0.01490 0.27215 0.47137 0.02837 0.01675 0.00639 0.01168 0.00383 0.27091 0.46995 0.01155 0.00138 0.00816 0.00972 0.00368 0.27022 0.46862 -0.00913 0.00301 0.00610 0.00474 0.01078 1.10439 0.88480 0.22126 0.23184 0.18347 0.74307 0.52628 0.54406 0.45658 0.51279 0.30605 0.33720 0.17814 0.10850 0.01787 0.01414 -0.03783 0.01567 0.01698 0.00603 0.00507 0.01325 0.27103 0.47084 0.01383 0.00093 0.00874 0.00974 0.00312 0.27207 0.47188 0.02519 0.01624 0.00634 0.01149 0.00388 0.27013 0.46530 -0.00748 0.01367 0.00872 0.00526 0.00788 0.26042 0.54695 0.25611 -0.03560 0.00354 0.00681 0.00297 0.25735 0.54282 0.25601 -0.04837 0.00332 0.00272 0.00652 0.25612 0.56777 0.25899 -0.02270 0.00417 0.00287 0.00614 0.24308 0.37088 0.08481 -0.14671 0.01229 0.03258 0.00966 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H H H -0.250399 -0.082583 0.451950 0.020712 -0.189744 -0.444091 0.192607 0.013927 -0.130633 0.190234 0.237787 -0.495785 -0.494998 0.188975 0.225374 0.214051 -0.611525 0.171556 -0.387272 0.189469 0.224651 0.245664 -0.389633 0.221766 0.192908 0.236528 -0.041196 -0.020366 -0.073360 0.393424 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 C C C C C C C C C C B N C C -0.057792 -0.082583 0.451950 0.020712 0.000491 -0.206304 0.013927 0.058341 -0.270411 -0.280947 -0.746446 0.564981 0.272512 0.261568 -0.00000 236.429 12.138 232.222 9.482 8.801 120.341 219.984 14.796 219.877 7.960 8.135 127.048 -26.1963 -8.0756 -0.0004 -0.0003 0.0002 4.7570 36.5864 65.5228 139.1338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3982 64.0898 139.0963 177.7548 190.0028 200.6442 217.6205 225.3423 298.9077 324.1922 353.0751 389.2080 428.2813 467.5968 478.5068 498.5800 506.0045 540.3954 556.0154 600.7705 665.6929 674.0288 764.6080 785.8442 797.0908 800.4415 829.4538 876.8334 890.2679 921.7601 930.3723 957.3380 991.3860 1005.7643 1016.4341 1040.2432 1043.9916 1066.2052 1105.9342 1117.2582 1159.0835 1177.5064 1185.2321 1197.5658 1205.1028 1224.7467 1231.0306 1251.8514 1256.3174 1270.9365 1292.3327 1358.5707 1391.2948 1405.8539 1415.8916 1449.0057 1465.9295 1470.5723 1481.9213 1488.6321 1492.9312 1503.9169 1506.9853 1543.7940 1579.3592 1644.3500 1661.9123 1702.4418 2262.6736 2323.8698 2447.3632 2898.1602 3081.0958 3086.2623 3177.3947 3178.0088 3181.1767 3187.2856 3189.3069 3190.9363 3194.4635 3198.1025 3203.0866 3217.6958 3.0884 2.7659 3.3651 1.3508 1.9115 1.9723 2.6399 1.5491 2.7959 1.2836 2.7833 2.3323 3.0695 3.6950 3.1636 3.3874 4.9054 4.0902 5.8655 3.0594 3.4012 3.3358 1.4261 4.3995 1.6879 4.5498 1.6730 1.8516 1.9376 2.3681 1.4421 1.4516 3.3937 1.3306 1.3350 3.4453 2.1335 1.1653 2.2530 1.8683 1.2831 1.4160 1.3926 1.8346 1.3073 1.1158 1.8582 1.7234 1.3649 1.3996 2.1349 2.9459 2.6205 4.4131 1.2542 1.1558 1.6810 1.1958 1.0499 1.0563 2.4811 1.0568 1.1694 2.0858 1.8462 6.8133 5.3905 5.2999 1.0716 1.0768 1.0930 1.0841 1.0313 1.0328 1.0860 1.1078 1.1067 1.0889 1.0908 1.1054 1.1059 1.0943 1.0982 1.0978 0.0024 0.0067 0.0384 0.0251 0.0407 0.0468 0.0737 0.0463 0.1472 0.0795 0.2044 0.2082 0.3317 0.4760 0.4268 0.4961 0.7400 0.7038 1.0684 0.6506 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