Gaussian 16 GINC-IRENE5702 PENASFRA me_indenoPy_hydride AS64L-G16RevC.02 12-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,nbo) optcyc=300 scfcyc=300 192.96749999999997 -1 1 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.916,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6572;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.6969,1.1093,1.1609; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indenoPy_hydride.log nprocshared=128 mem=30GB chk=me_indenoPy_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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_indenoPy_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 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 31 24 25 26 28 29 30 1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.6471 1.6283 1.2597 1.098 1.0983 1.1 1.0998 1.0974 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5057 111.2249 129.2691 124.9992 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9697 117.4222 121.613 120.9647 112.2517 111.9546 102.5697 107.367 111.3122 111.442 111.753 127.8905 120.3503 108.2362 132.6042 119.1568 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 108.3081 113.0925 108.177 111.1477 109.2237 106.7937 111.3271 110.0133 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2939 106.2046 106.9237 106.8965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 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 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.99 -178.915 -178.8464 1.2486 0.1581 -179.9548 179.9611 -0.1518 -120.453 118.7063 -0.8779 59.7309 -61.1098 179.306 -1.539 174.1576 178.3439 -5.9594 -1.1628 177.9136 178.937 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1942 164.151 46.0785 103.0532 -20.6016 -138.6742 -0.033 179.6931 -179.6952 0.0309 -0.6101 179.502 179.6634 -0.2244 0.1449 -179.2355 120.373 -59.0074 -119.7959 60.8237 0.6161 -179.9062 -178.5393 0.9385 -179.6346 -0.6287 178.9649 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8428 -179.5788 -0.2703 179.7711 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 58.3771 176.605 -63.656 65.5058 -175.9019 -55.6022 -56.5728 62.0195 -177.6808 -175.6182 -57.0259 63.2738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00389 0.00647 0.00900 0.01302 0.01467 0.01620 0.01664 0.01848 0.02022 0.02115 0.02146 0.02160 0.02166 0.02245 0.02261 0.02276 0.02370 0.02449 0.02490 0.04299 0.04418 0.04922 0.05133 0.05143 0.05377 0.05391 0.06061 0.07167 0.08458 0.09238 0.13494 0.14415 0.15705 0.15945 0.15987 0.16000 0.16003 0.16006 0.16012 0.16041 0.16055 0.16304 0.16856 0.18475 0.19821 0.20854 0.21546 0.22110 0.22214 0.22782 0.23197 0.23495 0.24230 0.24702 0.25078 0.26039 0.30334 0.30555 0.33295 0.33736 0.33800 0.33854 0.33939 0.34171 0.34343 0.34346 0.34949 0.35333 0.35474 0.35483 0.35725 0.35858 0.36239 0.37526 0.38626 0.41707 0.42209 0.44618 0.45487 0.46000 0.47033 0.48082 0.48253 0.52191 0.54859 0.58399 -2.75683697e-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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.66031 2.61684 2.85145 2.67507 2.80489 2.65989 3.09958 2.63296 2.05106 2.62823 2.05398 2.05266 2.07051 2.07070 2.83341 2.66583 2.51639 2.60474 2.62503 2.05520 2.52303 2.63613 2.05247 2.04831 3.11283 3.11471 2.33736 2.07989 2.08328 2.07182 2.08478 2.07871 2.08107 2.12246 1.95067 2.21005 2.13635 1.85769 2.28909 1.98467 2.19705 2.10081 2.16866 2.06063 2.05390 2.10353 2.08878 2.09087 2.05066 2.11451 2.11801 1.95314 1.95254 1.78802 1.87083 1.95123 1.94961 1.90484 2.23656 2.14179 1.92355 2.27046 2.08918 2.09086 2.17398 2.01834 2.05389 2.11678 2.11251 2.06775 2.09786 2.11758 2.03978 1.89865 1.95997 1.88982 1.90758 1.92217 1.88561 1.94485 1.93910 1.96916 1.86214 1.86695 1.87633 1.97871 1.91962 1.98379 1.85096 1.86469 1.85738 -0.00356 -3.13550 3.13403 0.00210 0.00585 -3.13871 -3.13112 0.00751 -2.09679 2.08657 -0.00401 1.04056 -1.05927 3.13334 -0.00346 3.09904 3.12583 -0.05485 0.00087 -3.14113 -3.12989 0.01130 0.00851 -3.13357 -3.09638 0.04473 -1.18359 2.98577 0.90529 1.91653 -0.19730 -2.27778 -0.00657 3.13569 3.13550 -0.00542 -0.00103 -3.13965 3.13990 0.00127 0.00448 -3.13800 2.09860 -1.04388 -2.08813 1.05257 -0.00350 3.13887 3.13847 -0.00234 -3.13816 0.00297 -3.14016 0.00080 0.00048 3.14143 3.13966 -0.00127 0.00020 -3.14074 -0.00193 -3.14147 0.00052 3.14145 -3.14044 0.00049 3.13703 -1.07214 1.03644 -1.00050 1.07351 -3.10109 1.06840 -3.14077 -1.03219 1.13780 -3.07655 -0.99622 -0.97090 1.09794 -3.10491 -3.06245 -0.99361 1.08672 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00005 0.00002 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00012 -0.00012 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00019 0.00002 0.00003 -0.00016 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00005 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00009 0.00005 -0.00007 -0.00000 -0.00001 -0.00003 -0.00005 0.00009 0.00009 0.00007 0.00011 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1.95256 1.78802 1.87083 1.95120 1.94963 1.90487 2.23654 2.14178 1.92354 2.27048 2.08917 2.09085 2.17397 2.01837 2.05390 2.11677 2.11251 2.06774 2.09786 2.11758 2.03981 1.89860 1.95994 1.89011 1.90757 1.92221 1.88537 1.94488 1.93910 1.96915 1.86212 1.86694 1.87633 1.97882 1.91953 1.98375 1.85098 1.86470 1.85739 -0.00354 -3.13557 3.13409 0.00206 0.00585 -3.13869 -3.13115 0.00749 -2.09671 2.08664 -0.00397 1.04067 -1.05916 3.13342 -0.00350 3.09876 3.12591 -0.05502 0.00089 -3.14116 -3.12998 0.01116 0.00853 -3.13362 -3.09614 0.04490 -1.18313 2.98629 0.90593 1.91673 -0.19704 -2.27740 -0.00656 3.13565 3.13559 -0.00538 -0.00105 -3.13968 3.13992 0.00129 0.00445 -3.13806 2.09854 -1.04397 -2.08820 1.05247 -0.00349 3.13891 3.13853 -0.00226 -3.13819 0.00290 -3.14015 0.00080 0.00045 3.14141 3.13969 -0.00127 0.00024 -3.14072 -0.00191 -3.14144 0.00049 3.14143 -3.14046 0.00048 3.13707 -1.07211 1.03647 -1.00054 1.07346 -3.10114 1.06809 -3.14109 -1.03251 1.13783 -3.07649 -0.99624 -0.97078 1.09809 -3.10485 -3.06223 -0.99336 1.08689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001462 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.378425e-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 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 31 24 25 26 28 29 30 1.4078 1.3848 1.5089 1.4156 1.4843 1.4076 1.6402 1.3933 1.0854 1.3908 1.0869 1.0862 1.0957 1.0958 1.4994 1.4107 1.3316 1.3784 1.3891 1.0876 1.3351 1.395 1.0861 1.0839 1.6472 1.6482 1.2369 1.1006 1.1024 1.0964 1.1032 1.1 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 121.6079 111.765 126.6267 122.4038 106.438 131.1554 113.7133 125.8814 120.3676 124.255 118.0652 117.6798 120.5235 119.6783 119.7981 117.4944 121.1524 121.353 111.9068 111.8721 102.4457 107.1909 111.7971 111.7042 109.1392 128.1453 122.7154 110.2114 130.0875 119.701 119.7976 124.5601 115.6422 117.6793 121.2826 121.0381 118.4731 120.1987 121.3281 116.8708 108.7846 112.298 108.2785 109.2963 110.1322 108.0372 111.4318 111.1023 112.8244 106.6928 106.9681 107.506 113.3718 109.9862 113.6628 106.0522 106.8389 106.42 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 1 1 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 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 -0.2042 -179.6508 179.5666 0.1201 0.3349 -179.8348 -179.3999 0.4303 -120.1372 119.5515 -0.2296 59.6196 -60.6917 179.5273 -0.1984 177.5622 179.0966 -3.1429 0.05 -179.9734 -179.3294 0.6472 0.4875 -179.5403 -177.4096 2.5626 -67.8146 171.0718 51.8694 109.8089 -11.3047 -130.5071 -0.3766 179.6617 179.6511 -0.3106 -0.0588 -179.8887 179.9028 0.0729 0.2568 -179.7941 120.2408 -59.8101 -119.6412 60.3078 -0.2007 179.8441 179.8211 -0.134 -179.8034 0.1703 -179.9177 0.0457 0.0273 179.9907 179.8895 -0.0729 0.0114 -179.951 -0.1105 -179.9931 0.0298 179.9918 -179.9337 0.0283 179.7388 -61.4292 59.3837 -57.3246 61.5075 -177.6796 61.2149 -179.9531 -59.1402 65.191 -176.2733 -57.079 -55.6284 62.9073 -177.8984 -175.4655 -56.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 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 6 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:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.9159,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6571;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.6969,1.1093,1.1609; 0.000000 1.408329 0.000000 2.497517 1.407337 0.000000 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./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 -0.273583 -0.265350 -0.249390 -0.244274 -0.224162 0.069476 0.070115 0.077590 0.084853 0.085084 1.111507 1.376935 1.199165 1.167547 1.111628 0.329290 1.111132 0.106164 0.411743 0.707266 6.193711314952D+02 -18.2288 -8.5138 -9.0207 22.0488 -173.3045 -117.1404 -123.5886 -31.0512 -31.3668 -11.4684 -35.2933 20.8707 14.4226 -31.0512 -31.3668 -11.4684 -1026.7531 -188.0695 -229.5025 -310.0066 -169.8936 -181.5892 -329.0069 -72.9006 -97.6774 -55.9190 -6176.2609 -3079.9614 -1574.9228 -782.2782 -1281.8574 -529.2784 -602.1500 -1012.3847 -602.3893 -1586.1470 -1379.2681 -826.9277 -432.8457 -427.2884 -190.6378 0 -622.1701426 7.212E-9 1.037E-5 -26.2397403,15.5168866,10.7228536,-23.0858055,-23.3204234,-8.526486 C01 [X(C14H15B1N1)] -2.7538919 -2.8213938 -2.6661741 0.000008410 -0.000000070 0.000000724 -0.000006612 0.000013320 -0.000002908 -0.000002592 -0.000018603 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-0.000006759 0.000005234 -0.000009599 0.000009339 0.000010504 0.000009449 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;/rC:.7702,.6391,-.4274;1.9933,.6188,.2693;2.4917,1.7494,.9601;1.6549,2.8781,.8764;.4405,2.9052,.1939;-.021,1.7747,-.472;1.9734,3.788,1.3751;-.1499,3.8177,.182;-.9648,1.7814,-1.0096;.4775,-.6882,-1.0829;.3783,-.5942,-2.17;-.4526,-1.1314,-.7099;2.5562,-.7429,.0901;1.674,-1.5076,-.7018;3.9906,-2.4966,.2634;1.9889,-2.8142,-1.0076;3.187,-3.3257,-.5088;4.9284,-2.8738,.6647;1.3284,-3.4261,-1.615;3.4927,-4.3454,-.7128;3.6993,-1.2299,.5689;3.8728,1.8047,1.843;3.6853,.8619,3.1807;4.5921,.864,3.8045;2.8635,1.2323,3.8154;3.4675,-.1844,2.9364;4.2572,3.3388,2.3074;3.5248,3.7818,3.0034;5.2208,3.3407,2.838;4.3636,4.0416,1.4663;4.7976,1.3731,1.1442; Gaussian 16 GINC-IRENE5702 PENASFRA me_indenoPy_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:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2/rA:31nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;/rC:.7702,.6391,-.4274;1.9933,.6188,.2693;2.4917,1.7494,.9601;1.6549,2.8781,.8764;.4405,2.9052,.1939;-.021,1.7747,-.472;1.9734,3.788,1.3751;-.1499,3.8177,.182;-.9648,1.7814,-1.0096;.4775,-.6882,-1.0829;.3783,-.5942,-2.17;-.4526,-1.1314,-.7099;2.5562,-.7429,.0901;1.674,-1.5076,-.7018;3.9906,-2.4966,.2634;1.9889,-2.8142,-1.0076;3.187,-3.3257,-.5088;4.9284,-2.8738,.6647;1.3284,-3.4261,-1.615;3.4927,-4.3454,-.7128;3.6993,-1.2299,.5689;3.8728,1.8047,1.843;3.6853,.8619,3.1807;4.5921,.864,3.8045;2.8635,1.2323,3.8154;3.4675,-.1844,2.9364;4.2572,3.3388,2.3074;3.5248,3.7818,3.0034;5.2208,3.3407,2.838;4.3636,4.0416,1.4663;4.7976,1.3731,1.1442; me_indenoPy_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 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 31 24 25 26 28 29 30 1.4078 1.3848 1.5089 1.4156 1.4843 1.4076 1.6402 1.3933 1.0854 1.3908 1.0869 1.0862 1.0957 1.0958 1.4994 1.4107 1.3316 1.3784 1.3891 1.0876 1.3351 1.395 1.0861 1.0839 1.6472 1.6482 1.2369 1.1006 1.1024 1.0964 1.1032 1.1 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 121.6079 111.765 126.6267 122.4038 106.438 131.1554 113.7133 125.8814 120.3676 124.255 118.0652 117.6798 120.5235 119.6783 119.7981 117.4944 121.1524 121.353 111.9068 111.8721 102.4457 107.1909 111.7971 111.7042 109.1392 128.1453 122.7154 110.2114 130.0875 119.701 119.7976 124.5601 115.6422 117.6793 121.2826 121.0381 118.4731 120.1987 121.3281 116.8708 108.7846 112.298 108.2785 109.2963 110.1322 108.0372 111.4318 111.1023 112.8244 106.6928 106.9681 107.506 113.3718 109.9862 113.6628 106.0522 106.8389 106.42 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 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 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 -0.2042 -179.6508 179.5666 0.1201 0.3349 -179.8348 -179.3999 0.4303 -120.1372 119.5515 -0.2296 59.6196 -60.6917 179.5273 -0.1984 177.5622 179.0966 -3.1429 0.05 -179.9734 -179.3294 0.6472 0.4875 -179.5403 -177.4096 2.5626 -67.8146 171.0718 51.8694 109.8089 -11.3047 -130.5071 -0.3766 179.6617 179.6511 -0.3106 -0.0588 -179.8887 179.9028 0.0729 0.2568 -179.7941 120.2408 -59.8101 -119.6412 60.3078 -0.2007 179.8441 179.8211 -0.134 -179.8034 0.1703 -179.9177 0.0457 0.0273 179.9907 179.8895 -0.0729 0.0114 -179.951 -0.1105 -179.9931 0.0298 179.9918 -179.9337 0.0283 179.7388 -61.4292 59.3837 -57.3246 61.5075 -177.6796 61.2149 -179.9531 -59.1402 65.191 -176.2733 -57.079 -55.6284 62.9073 -177.8984 -175.4655 -56.9297 62.2646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00300 0.00387 0.00440 0.00576 0.00920 0.01181 0.01391 0.01609 0.01719 0.01776 0.01929 0.02015 0.02189 0.02322 0.02542 0.02697 0.02830 0.02916 0.02949 0.03397 0.03501 0.03741 0.03872 0.03959 0.04195 0.04377 0.04597 0.04843 0.05083 0.06960 0.08251 0.09635 0.09744 0.10031 0.10574 0.10665 0.10887 0.11180 0.11825 0.11882 0.11970 0.12469 0.12952 0.13326 0.14614 0.16742 0.17721 0.18060 0.18490 0.19112 0.19304 0.19758 0.20905 0.21223 0.21868 0.22101 0.23290 0.23369 0.26065 0.26292 0.30208 0.31493 0.31733 0.31853 0.32001 0.32459 0.32694 0.32918 0.32934 0.33695 0.34193 0.34804 0.35454 0.35602 0.35686 0.36156 0.36346 0.37713 0.40265 0.44158 0.44986 0.46441 0.46709 0.48893 0.50267 0.51930 0.55845 Angle between quadratic step and forces= 66.54 degrees. 1 2 0.00050818 0.00000017 0.00000011 0.00000001 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.66031 2.61684 2.85145 2.67507 2.80489 2.65989 3.09958 2.63296 2.05106 2.62823 2.05398 2.05266 2.07051 2.07070 2.83341 2.66583 2.51639 2.60474 2.62503 2.05520 2.52303 2.63613 2.05247 2.04831 3.11283 3.11471 2.33736 2.07989 2.08328 2.07182 2.08478 2.07871 2.08107 2.12246 1.95067 2.21005 2.13635 1.85769 2.28909 1.98467 2.19705 2.10081 2.16866 2.06063 2.05390 2.10353 2.08878 2.09087 2.05066 2.11451 2.11801 1.95314 1.95254 1.78802 1.87083 1.95123 1.94961 1.90484 2.23656 2.14179 1.92355 2.27046 2.08918 2.09086 2.17398 2.01834 2.05389 2.11678 2.11251 2.06775 2.09786 2.11758 2.03978 1.89865 1.95997 1.88982 1.90758 1.92217 1.88561 1.94485 1.93910 1.96916 1.86214 1.86695 1.87633 1.97871 1.91962 1.98379 1.85096 1.86469 1.85738 -0.00356 -3.13550 3.13403 0.00210 0.00585 -3.13871 -3.13112 0.00751 -2.09679 2.08657 -0.00401 1.04056 -1.05927 3.13334 -0.00346 3.09904 3.12583 -0.05485 0.00087 -3.14113 -3.12989 0.01130 0.00851 -3.13357 -3.09638 0.04473 -1.18359 2.98577 0.90529 1.91653 -0.19730 -2.27778 -0.00657 3.13569 3.13550 -0.00542 -0.00103 -3.13965 3.13990 0.00127 0.00448 -3.13800 2.09860 -1.04388 -2.08813 1.05257 -0.00350 3.13887 3.13847 -0.00234 -3.13816 0.00297 -3.14016 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3.723063 5.601772 6.165258 5.279374 5.863813 6.105308 3.257687 4.632793 4.049810 5.481969 5.234977 4.275804 6.533047 6.152424 2.883166 1.236880 2.376088 2.716374 3.300832 2.721603 2.347131 3.298273 2.630506 2.722715 0.000000 0.8098537 0.4650818 0.3088509 1 -622.170142607 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= 1.24D+02 4.13D+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= 1.24D+01 4.09D-01. 93 vectors produced by pass 2 Test12= 2.30D-14 1.04D-09 XBig12= 3.32D-01 5.41D-02. 93 vectors produced by pass 3 Test12= 2.30D-14 1.04D-09 XBig12= 3.75D-03 6.41D-03. 93 vectors produced by pass 4 Test12= 2.30D-14 1.04D-09 XBig12= 3.68D-05 6.85D-04. 93 vectors produced by pass 5 Test12= 2.30D-14 1.04D-09 XBig12= 2.97D-07 4.74D-05. 93 vectors produced by pass 6 Test12= 2.30D-14 1.04D-09 XBig12= 2.03D-09 3.58D-06. 50 vectors produced by pass 7 Test12= 2.30D-14 1.04D-09 XBig12= 1.28D-11 2.84D-07. 4 vectors produced by pass 8 Test12= 2.30D-14 1.04D-09 XBig12= 8.55D-14 2.32D-08. 3 vectors produced by pass 9 Test12= 2.30D-14 1.04D-09 XBig12= 5.22D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 708 with 96 vectors. Isotropic polarizability for W= 0.000000 231.66 Bohr**3. 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 22 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 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|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 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|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 1.10444 0.88475 0.22444 0.22210 0.18709 0.75988 0.51378 0.51173 0.46156 0.40954 0.24979 0.21925 0.32307 -0.14565 -0.04836 -0.13446 -0.00061 0.00942 0.01052 0.01364 0.02168 0.01788 1.10443 0.88480 0.21500 0.22144 0.19602 0.75744 0.50739 0.51659 0.47977 0.42076 0.22279 0.16769 0.30516 0.17458 -0.09815 -0.02497 -0.05447 0.00989 0.01138 0.01091 0.02197 0.01690 1.10471 0.88459 0.22501 0.21356 0.17155 0.77155 0.52744 0.49959 0.42524 0.53087 0.24564 0.15963 0.28088 -0.03917 0.05895 -0.17320 -0.00377 0.00880 0.00685 0.01223 0.01313 0.01836 1.10443 0.88470 0.22012 0.22822 0.18808 0.75350 0.50302 0.51830 0.45842 0.45881 0.20388 0.26772 0.33878 -0.16334 -0.04495 -0.02050 0.07503 0.00574 0.00926 0.01032 0.01854 0.01487 1.10444 0.88468 0.22196 0.22447 0.18985 0.75618 0.50774 0.50966 0.46043 0.44010 0.23775 0.23155 0.30961 0.13716 0.02650 0.04246 0.02936 0.01101 0.00850 0.00848 0.01316 0.01911 1.10434 0.88474 0.21624 0.23284 0.19521 0.74711 0.49762 0.52596 0.47388 0.45974 0.27996 0.16590 0.33747 0.08860 0.08125 -0.14204 0.04891 0.00584 0.00872 0.01155 0.01789 0.01440 0.27484 0.48611 0.07768 -0.01637 0.00602 0.01109 0.00796 0.27353 0.50113 0.05106 -0.04390 0.00750 0.01128 0.00551 0.27269 0.50201 0.06090 -0.03011 0.01221 0.00453 0.00825 1.10427 0.88497 0.21460 0.21049 0.21721 0.74198 0.52056 0.51877 0.52299 0.35699 0.26507 0.20084 0.32630 0.46504 0.05357 -0.03106 0.04727 0.01492 0.00754 0.01005 0.01222 0.01459 0.26931 0.48089 0.02606 0.00964 0.00483 0.00486 0.01307 0.26922 0.48084 0.02524 0.00491 0.01088 0.00607 0.00581 1.10456 0.88465 0.21567 0.22454 0.18406 0.77079 0.49287 0.53001 0.45462 0.39029 0.08829 0.19760 0.26786 0.42626 0.22014 0.17477 0.14927 0.01262 0.01822 0.01445 0.02636 0.03096 1.10439 0.88473 0.21334 0.23448 0.19142 0.75753 0.50434 0.52363 0.46885 0.42434 0.29004 0.20772 0.32752 -0.47089 -0.03083 0.10448 -0.03703 0.00934 0.00889 0.01353 0.01729 0.02180 1.10450 0.88465 0.21947 0.22233 0.18910 0.76021 0.50829 0.49915 0.45851 0.44781 0.25806 0.12411 0.28755 -0.23022 0.10145 -0.04084 0.06177 0.01018 0.00755 0.02006 0.02219 0.02715 1.10442 0.88466 0.21966 0.23194 0.18635 0.75613 0.50639 0.52312 0.45599 0.45666 0.20925 0.20475 0.31291 -0.58557 0.01455 -0.01526 0.05341 0.00547 0.00956 0.01229 0.01533 0.01807 1.10436 0.88473 0.22282 0.22493 0.19485 0.74994 0.51176 0.51059 0.47327 0.46280 0.20913 0.27603 0.31894 0.21505 0.00057 0.11099 -0.00504 0.00850 0.00976 0.00731 0.01566 0.01448 0.27467 0.49783 0.04055 -0.05840 0.01212 0.00426 0.00627 0.27216 0.49882 0.03943 -0.05534 0.00834 0.00781 0.00841 0.27216 0.49617 0.03693 -0.03754 0.00549 0.01329 0.00598 1.09563 0.89547 0.26375 0.26115 0.24251 0.88813 0.59309 0.59095 0.55317 0.79974 0.35068 0.27237 0.42561 -0.09490 -0.08028 -0.13079 -0.07895 0.00504 0.00623 0.00681 0.01196 0.00613 1.13187 0.85536 0.16078 0.16497 0.16280 0.58537 0.37165 0.37170 0.37715 0.14852 0.14089 0.08180 0.12796 0.26772 0.06528 -0.02179 0.04805 0.01472 0.02986 0.02419 0.02625 0.01530 1.10438 0.88490 0.20199 0.21483 0.21804 0.73509 0.47798 0.50483 0.51450 0.51220 0.33242 0.36477 0.39920 0.06495 0.03134 -0.00079 -0.00330 0.00401 0.01445 0.00335 0.01059 0.00292 0.27104 0.49466 0.12109 0.00204 0.00976 0.00559 0.00814 0.27089 0.49329 0.11889 -0.01757 0.00879 0.00643 0.00805 0.27154 0.47689 0.10879 0.01018 0.00524 0.01209 0.00699 1.10439 0.88488 0.20431 0.22624 0.20383 0.73407 0.48140 0.53114 0.48142 0.52187 0.35748 0.41478 0.34893 0.03187 0.03733 -0.03332 0.00926 0.00157 0.01024 0.01177 0.00737 0.00472 0.27095 0.49193 0.11988 -0.00770 0.00841 0.00725 0.00768 0.27107 0.48963 0.10565 -0.01536 0.01022 0.00641 0.00678 0.27120 0.48827 0.11856 -0.00455 0.00505 0.00884 0.00938 0.26076 0.53141 0.36912 -0.04170 0.00463 0.00291 0.00351 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 H H H C H H C C C C C H H H N B C H H H C H H H H 0.184523 -0.067321 0.057554 -0.032955 -0.374161 -0.256115 0.152670 0.193890 0.169521 -0.679152 0.191343 0.197041 -0.878868 0.231091 0.056979 0.419903 -0.521424 0.222692 0.220367 0.207519 0.116500 -0.150412 -0.592655 0.087670 0.111237 0.108276 -0.575550 0.101607 0.125597 0.103264 -0.130629 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 27 C C C C C C C C C C C C N B C C 0.184523 -0.067321 0.057554 0.119715 -0.180271 -0.086594 -0.290768 -0.878868 0.231091 0.279670 0.640271 -0.313906 0.116500 -0.281042 -0.285472 -0.245082 -1.00000 228.708 -30.755 283.874 43.372 34.209 182.410 221.801 -23.478 246.058 34.885 23.444 176.471 -25.3470 -23.0304 0.0003 0.0004 0.0005 11.5252 58.7180 77.1057 104.0675 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 56.7136 75.6053 103.6168 128.7483 165.2210 234.6604 244.7520 251.7263 273.2131 280.5875 319.2444 330.2487 374.2858 412.9664 431.0345 477.1834 509.8111 542.3642 565.3783 571.1259 593.5804 648.0975 674.9372 731.1342 745.8362 754.4311 777.0254 781.4378 790.5764 803.8673 821.2848 859.8605 880.3008 902.8166 915.1928 940.8504 948.4663 983.0084 1000.3743 1002.4899 1016.5838 1041.9045 1078.8774 1087.5192 1108.5353 1127.2080 1133.5886 1166.6889 1177.4403 1198.0090 1209.7968 1226.8587 1251.7373 1279.0735 1289.4241 1304.5042 1321.8068 1334.3860 1367.4207 1439.4741 1449.3589 1457.1833 1471.0813 1484.5016 1491.7299 1498.1650 1503.5398 1512.3453 1621.6055 1639.2628 1653.0962 1675.8579 2283.2548 2957.9886 2972.4549 3012.5908 3027.2003 3031.7975 3042.8950 3078.6344 3079.8321 3150.3552 3155.3614 3173.5231 3175.1998 3187.5077 3205.5677 3.4402 3.2069 4.0636 3.5997 3.9166 2.3222 3.7802 1.5602 1.9594 2.3951 1.0651 3.6913 2.3564 5.1072 3.7622 3.0716 3.7134 4.1906 3.4680 4.1082 3.2635 6.5275 4.7873 1.6209 3.6132 1.6834 1.3761 2.1986 1.4140 1.5591 3.4675 5.1408 1.4183 3.4692 1.5792 1.8273 1.6060 1.6243 1.4275 1.3229 1.7983 6.9959 2.2760 2.0573 1.9016 1.5749 1.4602 1.1407 1.5332 1.4263 2.4835 2.3635 3.3289 2.4068 1.2996 1.2770 2.4426 2.9328 3.4595 2.5504 1.8837 1.4566 1.0686 1.0583 1.1518 1.0917 2.1403 2.5590 6.5934 6.9825 6.6318 7.2698 1.0834 1.0391 1.0415 1.0950 1.0971 1.0965 1.0603 1.1023 1.0937 1.0893 1.0850 1.0919 1.0903 1.0947 1.0966 0.0065 0.0108 0.0257 0.0352 0.0630 0.0753 0.1334 0.0582 0.0862 0.1111 0.0640 0.2372 0.1945 0.5132 0.4118 0.4121 0.5686 0.7263 0.6531 0.7895 0.6775 1.6154 1.2849 0.5105 1.1842 0.5645 0.4895 0.7910 0.5207 0.5936 1.3780 2.2394 0.6476 1.6660 0.7793 0.9530 0.8512 0.9248 0.8417 0.7833 1.0949 4.4746 1.5609 1.4335 1.3768 1.1790 1.1055 0.9148 1.2524 1.2061 2.1416 2.0960 3.0731 2.3200 1.2730 1.2803 2.5144 3.0768 3.8112 3.1136 2.3314 1.8223 1.3626 1.3741 1.5101 1.4437 2.8507 3.4485 10.2152 11.0550 10.6776 12.0295 3.3278 5.3567 5.4218 5.8551 5.9236 5.9385 5.7845 6.1557 6.1124 6.3697 6.3649 6.4793 6.4764 6.5533 6.6391 1.2635 2.1367 2.1618 2.4446 0.5804 6.1334 0.3479 1.6183 0.0185 3.3984 0.0695 0.3429 0.9334 5.1767 0.1039 1.2865 0.7397 0.6379 0.3639 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