Gaussian 16 GINC-IRENE4178 PENASFRA cl_biphenylene_hydride AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 263.8735 -1 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,30,31,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s19;/rC:.1331,1.0935,-.0965;-.4737,2.3634,-.0089;-1.8349,1.7165,.0871;-1.2159,.4417,.0156;-3.1865,1.8652,.1927;-1.9525,-.6991,.0704;-3.9461,.6666,.2286;-3.6757,2.8297,.2479;-3.3586,-.5797,.1705;-5.025,.7284,.3089;-3.986,-1.4619,.2081;.2631,3.5161,-.0452;-.165,4.509,.0194;1.6561,3.3235,-.1777;2.3029,4.1937,-.2108;2.2305,2.0625,-.2735;1.4797,.8589,-.2391;3.3074,1.9918,-.3827;2.056,-.6253,-.4188;-1.2836,-2.0058,-.0032;-1.8188,-3.0185,.9481;-2.8064,-3.342,.6255;-1.1347,-3.8655,.9539;-1.8662,-2.5706,1.9385;-1.2219,-2.5258,-1.4002;-.6298,-3.4399,-1.4019;-2.2362,-2.7213,-1.7466;-.7441,-1.7727,-2.0225;1.5281,-1.2237,-1.3243;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_biphenylene_hydride.log nprocshared=128 mem=30GB chk=cl_biphenylene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_biphenylene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4102 1.5024 1.3743 1.5102 1.3685 1.4189 1.3638 1.3591 1.4195 1.0828 1.4147 1.4698 1.3791 1.0836 1.0832 1.0832 1.4124 1.0848 1.3889 1.419 1.0847 1.6022 1.2069 1.9751 1.8662 1.489 1.4919 1.0881 1.0888 1.088 1.0891 1.0895 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.9798 125.5788 144.4385 90.348 121.6828 147.9674 89.3345 148.3743 122.2907 90.3297 148.628 121.0419 116.1161 123.2873 120.5966 118.0789 119.8415 122.0668 122.2803 119.1106 118.6085 120.1786 120.6276 119.1928 123.8984 114.7448 121.3568 118.7867 122.5557 118.657 123.3402 118.4728 118.1868 112.0919 121.4795 126.352 112.7054 107.803 114.0841 103.9864 109.5377 108.1162 114.1487 112.0581 112.0896 109.8152 107.8598 108.4947 109.9132 110.6561 110.0445 108.4492 108.7686 108.219 110.7958 109.9675 110.5677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 28 -0.6563 179.7009 178.8523 -0.7905 0.6985 -179.0158 -178.6143 1.6713 0.8002 -176.2082 179.9554 2.947 0.695 -179.002 -179.8781 0.4249 -179.987 0.1043 0.6864 -179.2223 -0.6523 179.1741 179.1597 -1.0138 179.6932 -0.329 0.0516 -179.9706 -178.93 -0.206 1.4034 -179.8726 0.4577 -179.8209 -179.5208 0.2006 -0.8965 179.4584 -179.5904 0.7645 137.9725 -93.2467 -43.356 85.4248 -0.0423 179.6079 -179.7651 -0.1149 -179.8514 0.4472 0.2373 -179.4641 -0.402 179.4286 179.8962 -0.2732 -0.2158 176.6162 179.9532 -3.2148 53.5258 -60.6499 179.2665 -123.032 122.7923 2.7087 71.4849 -168.749 -49.573 -57.2801 62.4861 -178.3379 174.2988 -65.1266 55.0374 -55.8469 64.7277 -175.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00494 0.00638 0.01065 0.01117 0.01437 0.01513 0.01722 0.01808 0.01951 0.02006 0.02052 0.02089 0.02111 0.02125 0.02150 0.02221 0.02284 0.02317 0.02617 0.02867 0.05048 0.06843 0.06991 0.07112 0.07476 0.08501 0.10459 0.12111 0.13708 0.14162 0.15492 0.15600 0.15899 0.16002 0.16005 0.16010 0.16055 0.16207 0.16279 0.16646 0.17212 0.17693 0.18458 0.20151 0.21489 0.22139 0.22161 0.22311 0.23326 0.23573 0.23834 0.24275 0.24664 0.24755 0.26856 0.28390 0.29855 0.30500 0.32036 0.33128 0.34616 0.34678 0.34949 0.35043 0.35055 0.35121 0.35263 0.35432 0.35589 0.35617 0.35637 0.35669 0.36397 0.36719 0.38661 0.39835 0.41561 0.42926 0.45804 0.46187 0.47668 0.49118 0.50004 0.51004 0.52616 0.80591 -5.18769844e-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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68403 2.87436 2.59873 2.83990 2.57587 2.66689 2.58874 2.61480 2.66418 2.04733 2.69267 2.64169 2.61636 2.05107 2.04677 2.04919 2.68011 2.05139 2.60900 2.70138 2.05149 3.03175 2.26523 3.62970 3.64924 2.73103 2.75168 2.08703 2.06407 2.06334 2.06396 2.08434 2.05346 1.55778 2.15984 2.56357 1.57744 2.14457 2.56064 1.57659 2.54671 2.15881 1.57054 2.58424 2.12835 2.00606 2.15623 2.12087 1.99846 2.14349 2.14124 2.13100 2.08441 2.06762 2.14214 2.08071 2.06026 2.15776 2.00667 2.11874 2.08025 2.12294 2.07985 2.16492 2.06371 2.05441 1.96552 2.18010 2.13731 1.99808 1.92702 1.90756 1.86910 1.87910 1.87878 2.05881 2.02096 1.96518 1.97583 1.89289 1.92975 1.88120 1.89732 1.88416 1.91897 1.93742 1.93603 1.90164 1.87353 1.89473 0.02794 -3.14012 -3.06242 0.05271 -0.02975 3.12551 3.03383 -0.09409 -0.06664 3.05071 -3.11438 0.00297 -0.03011 3.05497 -3.13120 -0.04611 -3.13517 -0.00023 -0.04181 3.09313 0.02812 -3.12199 -3.07543 0.05764 -3.08900 0.04458 -0.01534 3.11824 3.06818 -0.07298 -0.05730 3.08472 -0.02085 3.14006 3.12858 0.00630 0.02192 -3.13341 -3.12010 0.00775 2.95869 -0.92109 -0.18244 2.22097 0.01753 -3.11047 3.13999 0.01198 3.13037 -0.02939 -0.01772 3.10571 0.01111 -3.11124 3.13454 0.01219 0.03625 -3.08178 -3.12449 0.04067 -0.25644 -2.36708 1.85265 2.85863 0.74799 -1.31546 1.24132 -2.95505 -0.89235 -1.18439 0.90243 2.96513 2.73368 -1.44405 0.66411 -1.10738 0.99807 3.10623 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.57586 2.66688 2.58874 2.61482 2.66417 2.04733 2.69266 2.64169 2.61636 2.05107 2.04677 2.04919 2.68011 2.05139 2.60899 2.70141 2.05149 3.03176 2.26524 3.62968 3.64926 2.73103 2.75167 2.08703 2.06407 2.06334 2.06396 2.08434 2.05345 1.55777 2.15983 2.56358 1.57744 2.14458 2.56062 1.57661 2.54668 2.15883 1.57053 2.58427 2.12833 2.00605 2.15622 2.12088 1.99846 2.14351 2.14121 2.13099 2.08442 2.06762 2.14214 2.08071 2.06025 2.15776 2.00667 2.11874 2.08025 2.12294 2.07985 2.16492 2.06367 2.05444 1.96551 2.18005 2.13736 1.99804 1.92706 1.90761 1.86912 1.87905 1.87878 2.05881 2.02098 1.96518 1.97583 1.89289 1.92975 1.88120 1.89732 1.88417 1.91897 1.93742 1.93604 1.90164 1.87354 1.89472 0.02792 -3.14022 -3.06239 0.05266 -0.02973 3.12553 3.03377 -0.09416 -0.06662 3.05071 -3.11426 0.00308 -0.03009 3.05501 -3.13106 -0.04596 -3.13513 -0.00019 -0.04190 3.09303 0.02809 -3.12202 -3.07546 0.05762 -3.08903 0.04457 -0.01535 3.11825 3.06824 -0.07294 -0.05725 3.08475 -0.02082 3.14009 3.12858 0.00631 0.02189 -3.13345 -3.12012 0.00773 2.95873 -0.92103 -0.18242 2.22100 0.01753 -3.11047 3.13999 0.01199 3.13036 -0.02940 -0.01772 3.10570 0.01109 -3.11122 3.13451 0.01220 0.03627 -3.08174 -3.12451 0.04066 -0.25671 -2.36737 1.85232 2.85834 0.74768 -1.31581 1.24128 -2.95509 -0.89238 -1.18445 0.90236 2.96507 2.73354 -1.44418 0.66396 -1.10750 0.99796 3.10610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000854 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.931769e-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 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4203 1.521 1.3752 1.5028 1.3631 1.4113 1.3699 1.3837 1.4098 1.0834 1.4249 1.3979 1.3845 1.0854 1.0831 1.0844 1.4183 1.0856 1.3806 1.4295 1.0856 1.6043 1.1987 1.9208 1.9311 1.4452 1.4561 1.1044 1.0923 1.0919 1.0922 1.103 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.2542 123.7497 146.8815 90.3806 122.8749 146.7139 90.3321 145.9158 123.6905 89.9851 148.0661 121.9454 114.9385 123.543 121.5169 114.5031 122.8129 122.684 122.0972 119.4278 118.466 122.7354 119.2161 118.044 123.6303 114.9736 121.395 119.1897 121.6355 119.1668 124.0408 118.2416 117.7088 112.6158 124.9104 122.4588 114.4818 110.4102 109.2951 107.0917 107.6643 107.6464 117.9614 115.7923 112.5968 113.2069 108.4545 110.5665 107.7847 108.7084 107.9545 109.9487 111.0063 110.9266 108.956 107.3453 108.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 1.6009 -179.9154 -175.4639 3.0198 -1.7048 179.0784 173.8259 -5.391 -3.8179 174.793 -178.4407 0.1702 -1.7254 175.0372 -179.4047 -2.6421 -179.6319 -0.0132 -2.3954 177.2233 1.6111 -178.8771 -176.209 3.3028 -176.9869 2.554 -0.8787 178.6622 175.7938 -4.1814 -3.2833 176.7415 -1.1944 179.9123 179.2545 0.3611 1.2562 -179.531 -178.7686 0.4442 169.5204 -52.7744 -10.4528 127.2524 1.0046 -178.2169 179.9082 0.6866 179.3567 -1.6841 -1.0152 177.944 0.6366 -178.2608 179.5961 0.6986 2.0772 -176.5729 -179.02 2.33 -14.6929 -135.6235 106.1493 163.7875 42.8568 -75.3704 71.1223 -169.3118 -51.1277 -67.8604 51.7055 169.8896 156.6282 -82.7379 38.0505 -63.4485 57.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 17 No pseudopotential on this center. 31 17 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 0 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,30,31,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s19;/rC:.1331,1.0935,-.0965;-.4737,2.3634,-.0089;-1.8349,1.7165,.0871;-1.2159,.4417,.0156;-3.1865,1.8652,.1927;-1.9525,-.6991,.0704;-3.9461,.6666,.2286;-3.6757,2.8297,.2479;-3.3586,-.5797,.1705;-5.025,.7284,.3089;-3.986,-1.4619,.2081;.2631,3.5161,-.0452;-.165,4.509,.0194;1.6561,3.3235,-.1777;2.3029,4.1937,-.2108;2.2305,2.0625,-.2735;1.4797,.8589,-.2391;3.3074,1.9918,-.3828;2.056,-.6253,-.4188;-1.2836,-2.0058,-.0032;-1.8188,-3.0185,.9481;-2.8064,-3.342,.6255;-1.1347,-3.8656,.9539;-1.8662,-2.5706,1.9385;-1.2219,-2.5258,-1.4002;-.6298,-3.4399,-1.4019;-2.2362,-2.7213,-1.7466;-.7441,-1.7727,-2.0225;1.5281,-1.2237,-1.3243;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; 0.000000 1.410157 0.000000 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386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|31 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10452 0.88455 0.23658 0.21808 0.17213 0.76364 0.52272 0.51196 0.44088 0.45533 0.09605 0.21165 0.36958 -0.16665 0.05814 -0.23234 0.02567 0.00485 0.01524 0.00688 0.02431 0.02846 1.10446 0.88454 0.21462 0.24732 0.17254 0.76242 0.50800 0.53657 0.44336 0.42258 0.16775 0.10065 0.35002 -0.32968 -0.29107 0.17055 -0.01813 0.00512 0.00880 0.01464 0.02432 0.02655 1.10450 0.88452 0.23717 0.22597 0.16779 0.76602 0.52220 0.52644 0.43244 0.42967 0.08793 0.20398 0.33228 0.00141 -0.06958 0.06954 -0.01211 0.00544 0.01654 0.00877 0.02531 0.02536 1.10444 0.88460 0.21451 0.24038 0.17909 0.75848 0.51093 0.52869 0.45508 0.45124 0.20851 0.05426 0.36663 -0.04791 0.10802 0.25595 -0.06913 0.00510 0.00967 0.01256 0.02117 0.02616 1.10434 0.88474 0.23387 0.22887 0.18026 0.74632 0.52761 0.51617 0.45645 0.50242 0.19440 0.21873 0.38398 0.11317 -0.02497 0.13995 0.04744 0.00432 0.00971 0.00521 0.01906 0.02018 1.10451 0.88474 0.23150 0.21813 0.17559 0.75894 0.53565 0.50492 0.44877 0.41194 0.15966 0.03441 0.35328 0.11229 0.21265 0.04346 -0.00561 0.00610 0.01155 0.01997 0.03091 0.03207 1.10444 0.88474 0.22760 0.23680 0.17021 0.75535 0.51640 0.53022 0.43316 0.42737 0.25404 0.15647 0.36973 0.14312 0.06760 -0.05547 0.01425 0.00384 0.00379 0.01363 0.02220 0.01626 0.27172 0.49911 0.04615 -0.01838 0.00605 0.01275 0.00645 1.10437 0.88474 0.22442 0.23432 0.18095 0.74891 0.51250 0.52463 0.45425 0.45954 0.19751 0.24196 0.40180 -0.23022 -0.00220 -0.01616 0.04844 0.00424 0.00804 0.00651 0.01637 0.01953 0.27306 0.49724 0.03658 -0.04712 0.01390 0.00428 0.00636 0.27368 0.48758 0.05592 -0.02258 0.00805 0.01090 0.00682 1.10438 0.88471 0.23144 0.23392 0.17471 0.75031 0.53002 0.51841 0.44483 0.48304 0.17411 0.24295 0.37658 0.02638 0.00691 0.13294 0.05537 0.00398 0.00962 0.00598 0.01987 0.02006 0.27200 0.49962 0.04504 -0.02935 0.00597 0.01283 0.00622 1.10442 0.88474 0.22880 0.23494 0.17228 0.75304 0.52003 0.52449 0.43817 0.44171 0.17797 0.22454 0.38477 0.11401 0.00567 0.05297 0.00845 0.00378 0.00898 0.00626 0.01741 0.02166 0.27318 0.49752 0.04242 -0.04550 0.00770 0.01049 0.00634 1.10447 0.88470 0.23068 0.23594 0.16539 0.75823 0.52540 0.52799 0.42227 0.46602 0.27515 0.14292 0.35948 -0.05721 0.03386 0.33855 0.04489 0.00385 0.00349 0.01112 0.02430 0.01617 1.10452 0.88471 0.23196 0.23779 0.15592 0.76090 0.52837 0.55114 0.40495 0.45706 0.23481 0.19394 0.33741 -0.29811 -0.47348 -0.10455 -0.05760 0.00353 0.00993 0.00678 0.01947 0.01873 0.27331 0.48278 0.05148 -0.05393 0.01459 0.00425 0.00564 1.13269 0.85490 0.13275 0.19429 0.10394 0.62325 0.35342 0.42950 0.31999 0.37308 0.20787 0.20825 0.08818 0.25003 0.20087 0.13386 0.09734 0.03315 0.03577 0.02526 0.02303 0.02900 1.09530 0.89602 0.28157 0.23141 0.28314 0.83689 0.63550 0.55011 0.63981 0.70051 0.44805 0.28915 0.48016 -0.34201 -0.10253 -0.11545 -0.05659 0.00764 0.00455 0.00619 0.00623 0.01037 1.10435 0.88492 0.21285 0.20308 0.22094 0.73767 0.50958 0.49165 0.52233 0.48762 0.29427 0.25144 0.32809 0.07249 -0.00325 0.00011 -0.00841 0.01187 0.01573 0.00878 0.01119 0.01960 0.27188 0.48241 0.07801 0.00291 0.00882 0.00389 0.00804 0.27315 0.48087 0.05524 -0.00459 0.00689 0.00954 0.00494 0.27337 0.47982 0.06419 0.00325 0.00603 0.00390 0.01162 1.10438 0.88488 0.21380 0.22908 0.19244 0.73989 0.51177 0.53660 0.47397 0.49980 0.26711 0.37664 0.21535 0.10778 0.03602 -0.01423 0.03179 0.01946 0.01964 0.00699 0.00494 0.01477 0.27357 0.47586 0.04697 -0.01996 0.00828 0.00910 0.00368 0.27211 0.48840 0.08067 -0.01253 0.00657 0.00516 0.00891 0.27311 0.45478 0.08465 0.06932 0.00816 0.01061 0.00450 0.26967 0.52344 0.17035 -0.04242 0.00440 0.00581 0.00203 0.77750 1.18747 0.89402 1.08917 0.98282 1.05670 -0.07842 -0.03402 -0.06560 -0.04440 1.54516 1.54175 1.54396 0.42296 0.42926 0.42519 0.35073 0.38602 0.36303 0.93572 1.03623 0.97190 0.44263 0.61226 0.48429 0.00158 0.00492 0.00078 0.00242 0.00179 0.77750 1.18746 0.89418 1.08890 0.98259 1.05951 -0.08002 -0.07207 -0.04661 -0.02905 1.54251 1.54222 1.54619 0.42784 0.42838 0.42106 0.37826 0.38140 0.34027 1.01306 1.02064 0.90491 0.58215 0.59512 0.37640 0.00427 0.00302 0.00278 0.00041 0.00072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H Cl Cl 0.247775 0.474082 0.008403 -0.278428 -0.512223 -0.285431 -0.295743 0.176151 -0.024453 0.215689 0.179631 -0.430514 0.187682 -0.329081 0.207849 -0.517659 0.791829 0.221883 -0.850416 0.213956 -0.376892 0.144035 0.173973 0.157825 -0.472864 0.202484 0.150711 0.094874 0.066722 -0.267833 -0.274015 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.288464 -0.275338 -0.272761 -0.244679 -0.220601 0.056587 0.066995 0.073215 0.076376 0.081758 2.359167 1.905256 1.532021 1.380460 1.378975 1.220065 0.181002 0.897244 0.378556 0.139161 1.536735149677D+03 -11.7465 1.3044 0.6578 11.8370 -163.7801 -122.3314 -138.8833 13.3695 -0.2158 -2.1429 -22.1151 19.3335 2.7816 13.3695 -0.2158 -2.1429 -176.3593 -34.6150 48.0107 -34.5379 21.3496 17.3193 -32.9766 -15.3802 17.0978 -6.5866 -4983.9353 -2565.0979 -675.5847 88.0359 82.0323 -21.1060 -70.2818 184.6860 -56.1495 -1204.2438 -997.7951 -603.6329 -40.4609 45.4278 12.7348 0 -1541.425003 4.503E-9 5.392E-6 -16.4420542,14.3739865,2.0680677,9.9399093,-0.1604752,-1.5931984 C01 [X(C14H13B1Cl2N1)] -4.4730812 0.6583369 0.0475828 -0.000002104 -0.000004361 -0.000007550 -0.000007005 0.000008977 -0.000010516 0.000000755 -0.000007071 0.000002846 0.000001627 0.000002976 0.000006588 -0.000006798 -0.000004902 0.000000441 -0.000005459 -0.000002474 0.000004343 -0.000000353 -0.000003161 0.000001604 -0.000004751 -0.000005465 -0.000000478 0.000006068 -0.000008604 0.000000602 -0.000001001 -0.000008868 0.000003161 0.000002371 -0.000006925 0.000004022 -0.000014603 -0.000001732 0.000000428 -0.000008781 0.000001189 -0.000005244 -0.000000915 0.000000460 -0.000005159 -0.000009844 0.000005853 -0.000006793 -0.000005121 0.000014285 -0.000004506 0.000001893 0.000002932 -0.000000851 -0.000002599 0.000012564 -0.000003902 0.000001706 0.000006038 0.000000288 0.000006055 -0.000001513 0.000001031 0.000005442 -0.000004623 0.000005820 0.000007448 -0.000004329 0.000006129 0.000008974 -0.000001709 0.000004634 0.000007760 -0.000002784 0.000004839 0.000006660 0.000000762 0.000002365 0.000005141 -0.000000840 0.000002815 0.000004230 -0.000002762 0.000003337 0.000000703 0.000000383 0.000000361 0.000004896 0.000005749 -0.000001133 0.000001368 0.000010915 -0.000003531 -0.000003761 -0.000000960 -0.000005990 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,30,31,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s19;/rC:.0833,1.0006,-.103;-.5198,2.2865,-.1052;-1.8736,1.6629,.0867;-1.2953,.3761,.049;-3.2082,1.8903,.2956;-2.0584,-.773,.1568;-3.9912,.7289,.4559;-3.6463,2.8799,.3449;-3.4466,-.5418,.3801;-5.0587,.8248,.6269;-4.1137,-1.3887,.484;.1971,3.4398,-.2225;-.2499,4.4278,-.2199;1.5993,3.2637,-.3429;2.2352,4.1368,-.4509;2.1776,2.0106,-.3048;1.4418,.7938,-.1577;3.2588,1.9415,-.3733;2.1583,-.6366,-.0377;-1.5137,-2.0565,.0555;-2.3524,-3.1785,.4107;-3.1575,-3.3688,-.321;-1.7289,-4.0739,.4611;-2.8018,-3.0255,1.3939;-.7105,-2.312,-1.1319;-.0154,-3.1328,-.942;-1.349,-2.5749,-1.992;-.118,-1.4399,-1.3947;1.4537,-1.5116,.3803;3.6781,-.5284,1.1319;2.7963,-1.1787,-1.7778; Gaussian 16 GINC-IRENE4178 PENASFRA cl_biphenylene_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,30,31,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s19;/rC:.0833,1.0006,-.103;-.5198,2.2865,-.1052;-1.8736,1.6629,.0867;-1.2953,.3761,.049;-3.2082,1.8903,.2956;-2.0584,-.773,.1568;-3.9912,.7289,.4559;-3.6463,2.8799,.3449;-3.4466,-.5418,.3801;-5.0587,.8248,.6269;-4.1137,-1.3887,.484;.1971,3.4398,-.2225;-.2499,4.4278,-.2199;1.5993,3.2637,-.3429;2.2352,4.1368,-.4509;2.1776,2.0106,-.3048;1.4418,.7938,-.1577;3.2588,1.9415,-.3733;2.1583,-.6366,-.0377;-1.5137,-2.0565,.0555;-2.3524,-3.1785,.4107;-3.1575,-3.3688,-.321;-1.7289,-4.0739,.4611;-2.8018,-3.0255,1.3939;-.7105,-2.312,-1.1319;-.0154,-3.1328,-.942;-1.349,-2.5749,-1.992;-.118,-1.4399,-1.3947;1.4537,-1.5116,.3803;3.6781,-.5284,1.1319;2.7963,-1.1787,-1.7778; cl_biphenylene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4203 1.521 1.3752 1.5028 1.3631 1.4113 1.3699 1.3837 1.4098 1.0834 1.4249 1.3979 1.3845 1.0854 1.0831 1.0844 1.4183 1.0856 1.3806 1.4295 1.0856 1.6043 1.1987 1.9208 1.9311 1.4452 1.4561 1.1044 1.0923 1.0919 1.0922 1.103 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.2542 123.7497 146.8815 90.3806 122.8749 146.7139 90.3321 145.9158 123.6905 89.9851 148.0661 121.9454 114.9385 123.543 121.5169 114.5031 122.8129 122.684 122.0972 119.4278 118.466 122.7354 119.2161 118.044 123.6303 114.9736 121.395 119.1897 121.6355 119.1668 124.0408 118.2416 117.7088 112.6158 124.9104 122.4588 114.4818 110.4102 109.2951 107.0917 107.6643 107.6464 117.9614 115.7923 112.5968 113.2069 108.4545 110.5665 107.7847 108.7084 107.9545 109.9487 111.0063 110.9266 108.956 107.3453 108.5599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 28 1.6009 -179.9154 -175.4639 3.0198 -1.7048 179.0784 173.8259 -5.391 -3.8179 174.793 -178.4407 0.1702 -1.7254 175.0372 -179.4047 -2.6421 -179.6319 -0.0132 -2.3954 177.2233 1.6111 -178.8771 -176.209 3.3028 -176.9869 2.554 -0.8787 178.6622 175.7938 -4.1814 -3.2833 176.7415 -1.1944 179.9123 179.2545 0.3611 1.2562 -179.531 -178.7686 0.4442 169.5204 -52.7744 -10.4528 127.2524 1.0046 -178.2169 179.9082 0.6866 179.3567 -1.6841 -1.0152 177.944 0.6366 -178.2608 179.5961 0.6986 2.0772 -176.5729 -179.02 2.33 -14.6929 -135.6235 106.1493 163.7875 42.8568 -75.3704 71.1223 -169.3118 -51.1277 -67.8604 51.7055 169.8896 156.6282 -82.7379 38.0505 -63.4485 57.1854 177.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00440 0.00452 0.00558 0.00893 0.00931 0.01262 0.01281 0.01402 0.01624 0.01667 0.01835 0.01957 0.02118 0.02287 0.02293 0.02620 0.02753 0.02762 0.03022 0.03154 0.04157 0.05932 0.06172 0.06209 0.06308 0.07947 0.08876 0.10405 0.10566 0.10816 0.11127 0.11525 0.11791 0.12156 0.12303 0.12758 0.13283 0.13380 0.13561 0.16354 0.16500 0.16902 0.16993 0.17507 0.17658 0.17849 0.18311 0.18544 0.18782 0.19283 0.19381 0.19710 0.21479 0.21797 0.23299 0.24500 0.25503 0.26635 0.27683 0.30560 0.30760 0.31084 0.31437 0.33971 0.34132 0.34212 0.34585 0.35410 0.35687 0.35852 0.35910 0.36021 0.36245 0.36664 0.37076 0.38088 0.38729 0.39259 0.44592 0.46340 0.46897 0.48280 0.49898 0.51316 0.52057 0.79103 Angle between quadratic step and forces= 66.84 degrees. 1 2 0.00019336 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68403 2.87436 2.59873 2.83990 2.57587 2.66689 2.58874 2.61480 2.66418 2.04733 2.69267 2.64169 2.61636 2.05107 2.04677 2.04919 2.68011 2.05139 2.60900 2.70138 2.05149 3.03175 2.26523 3.62970 3.64924 2.73103 2.75168 2.08703 2.06407 2.06334 2.06396 2.08434 2.05346 1.55778 2.15984 2.56357 1.57744 2.14457 2.56064 1.57659 2.54671 2.15881 1.57054 2.58424 2.12835 2.00606 2.15623 2.12087 1.99846 2.14349 2.14124 2.13100 2.08441 2.06762 2.14214 2.08071 2.06026 2.15776 2.00667 2.11874 2.08025 2.12294 2.07985 2.16492 2.06371 2.05441 1.96552 2.18010 2.13731 1.99808 1.92702 1.90756 1.86910 1.87910 1.87878 2.05881 2.02096 1.96518 1.97583 1.89289 1.92975 1.88120 1.89732 1.88416 1.91897 1.93742 1.93603 1.90164 1.87353 1.89473 0.02794 -3.14012 -3.06242 0.05271 -0.02975 3.12551 3.03383 -0.09409 -0.06664 3.05071 -3.11438 0.00297 -0.03011 3.05497 -3.13120 -0.04611 -3.13517 -0.00023 -0.04181 3.09313 0.02812 -3.12199 -3.07543 0.05764 -3.08900 0.04458 -0.01534 3.11824 3.06818 -0.07298 -0.05730 3.08472 -0.02085 3.14006 3.12858 0.00630 0.02192 -3.13341 -3.12010 0.00775 2.95869 -0.92109 -0.18244 2.22097 0.01753 -3.11047 3.13999 0.01198 3.13037 -0.02939 -0.01772 3.10571 0.01111 -3.11124 3.13454 0.01219 0.03625 -3.08178 -3.12449 0.04067 -0.25644 -2.36708 1.85265 2.85863 0.74799 -1.31546 1.24132 -2.95505 -0.89235 -1.18439 0.90243 2.96513 2.73368 -1.44405 0.66411 -1.10738 0.99807 3.10623 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00007 0.00008 -0.00005 0.00004 0.00006 0.00003 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 -0.00018 0.00007 -0.00008 0.00004 -0.00006 -0.00013 -0.00022 0.00002 -0.00000 0.00022 0.00020 0.00004 0.00013 0.00026 0.00036 0.00007 0.00007 -0.00020 -0.00020 -0.00003 0.00003 -0.00009 -0.00003 -0.00011 -0.00009 -0.00000 0.00002 0.00016 0.00015 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00003 0.00006 -0.00002 0.00001 -0.00036 -0.00039 -0.00043 -0.00039 -0.00042 -0.00046 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 -0.00017 0.00002 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00007 0.00008 -0.00005 0.00004 0.00006 0.00003 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 -0.00018 0.00007 -0.00008 0.00004 -0.00006 -0.00013 -0.00022 0.00002 -0.00000 0.00022 0.00020 0.00003 0.00013 0.00026 0.00036 0.00007 0.00007 -0.00020 -0.00020 -0.00003 0.00003 -0.00009 -0.00003 -0.00011 -0.00009 -0.00000 0.00002 0.00016 0.00015 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00003 0.00006 -0.00002 0.00001 -0.00036 -0.00039 -0.00043 -0.00039 -0.00042 -0.00046 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 -0.00017 2.68405 2.87441 2.59875 2.83987 2.57586 2.66688 2.58874 2.61483 2.66417 2.04733 2.69266 2.64169 2.61637 2.05107 2.04677 2.04919 2.68012 2.05139 2.60899 2.70141 2.05149 3.03176 2.26524 3.62967 3.64928 2.73104 2.75167 2.08703 2.06407 2.06334 2.06396 2.08434 2.05345 1.55776 2.15983 2.56359 1.57745 2.14459 2.56061 1.57661 2.54666 2.15884 1.57053 2.58429 2.12832 2.00605 2.15622 2.12089 1.99847 2.14351 2.14121 2.13099 2.08442 2.06762 2.14215 2.08071 2.06025 2.15776 2.00666 2.11874 2.08025 2.12294 2.07985 2.16492 2.06367 2.05444 1.96551 2.18002 2.13739 1.99804 1.92706 1.90761 1.86913 1.87904 1.87877 2.05881 2.02097 1.96518 1.97582 1.89289 1.92975 1.88120 1.89732 1.88417 1.91898 1.93742 1.93603 1.90164 1.87354 1.89471 0.02791 -3.14030 -3.06235 0.05263 -0.02972 3.12545 3.03370 -0.09431 -0.06661 3.05071 -3.11416 0.00317 -0.03008 3.05510 -3.13094 -0.04576 -3.13509 -0.00016 -0.04201 3.09293 0.02809 -3.12197 -3.07552 0.05761 -3.08912 0.04449 -0.01534 3.11827 3.06834 -0.07283 -0.05725 3.08476 -0.02083 3.14009 3.12857 0.00630 0.02189 -3.13346 -3.12012 0.00772 2.95870 -0.92107 -0.18244 2.22097 0.01754 -3.11046 3.13999 0.01199 3.13036 -0.02942 -0.01773 3.10568 0.01108 -3.11122 3.13450 0.01220 0.03628 -3.08172 -3.12451 0.04067 -0.25680 -2.36747 1.85223 2.85824 0.74757 -1.31592 1.24128 -2.95510 -0.89239 -1.18444 0.90237 2.96508 2.73353 -1.44420 0.66393 -1.10754 0.99793 3.10606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001112 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.550567e-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 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 22 23 24 26 27 28 1.4203 1.521 1.3752 1.5028 1.3631 1.4113 1.3699 1.3837 1.4098 1.0834 1.4249 1.3979 1.3845 1.0854 1.0831 1.0844 1.4183 1.0856 1.3806 1.4295 1.0856 1.6043 1.1987 1.9208 1.9311 1.4452 1.4561 1.1044 1.0923 1.0919 1.0922 1.103 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 29 29 30 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 31 30 31 31 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.2542 123.7497 146.8815 90.3806 122.8749 146.7139 90.3321 145.9158 123.6905 89.9851 148.0661 121.9454 114.9385 123.543 121.5169 114.5031 122.8129 122.684 122.0972 119.4278 118.466 122.7354 119.2161 118.044 123.6303 114.9736 121.395 119.1897 121.6355 119.1668 124.0408 118.2416 117.7088 112.6158 124.9104 122.4588 114.4818 110.4102 109.2951 107.0917 107.6643 107.6464 117.9614 115.7923 112.5968 113.2069 108.4545 110.5665 107.7847 108.7084 107.9545 109.9487 111.0063 110.9266 108.956 107.3453 108.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 25 25 25 6 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 26 27 28 26 27 1.6009 -179.9154 -175.4639 3.0198 -1.7048 179.0784 173.8259 -5.391 -3.8179 174.793 -178.4407 0.1702 -1.7254 175.0372 -179.4047 -2.6421 -179.6319 -0.0132 -2.3954 177.2233 1.6111 -178.8771 -176.209 3.3028 -176.9869 2.554 -0.8787 178.6622 175.7938 -4.1814 -3.2833 176.7415 -1.1944 179.9123 179.2545 0.3611 1.2562 -179.531 -178.7686 0.4442 169.5204 -52.7744 -10.4528 127.2524 1.0046 -178.2169 179.9082 0.6866 179.3567 -1.6841 -1.0152 177.944 0.6366 -178.2608 179.5961 0.6986 2.0772 -176.5729 -179.02 2.33 -14.6929 -135.6235 106.1493 163.7875 42.8568 -75.3704 71.1223 -169.3118 -51.1277 -67.8604 51.7055 169.8896 156.6282 -82.7379 38.0505 -63.4485 57.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.420327 0.000000 2.074638 1.502811 0.000000 1.521048 2.067528 1.411259 0.000000 3.432902 2.746846 1.369900 2.452160 0.000000 2.792933 3.434639 2.443911 1.383693 2.904247 0.000000 4.121655 3.845969 2.343693 2.749218 1.409826 2.465938 0.000000 4.200346 3.214006 2.165767 3.447366 1.083399 3.987610 2.181344 0.000000 3.882346 4.098846 2.724109 2.362281 2.445168 1.424898 1.384519 3.427701 0.000000 5.196576 4.824324 3.337544 3.833939 2.160859 3.431609 1.085380 2.509550 2.127783 0.000000 4.864988 5.173975 3.806296 3.353689 3.406940 2.170263 2.121334 4.296414 1.083103 2.411101 0.000000 2.444818 1.363093 2.746135 3.418697 3.777060 4.793740 5.035063 3.925282 5.430762 5.931615 6.511317 0.000000 3.445336 2.161290 3.221069 4.193006 3.931472 5.519189 5.304348 3.775016 5.939311 6.068229 7.018266 1.084386 0.000000 2.734416 2.345606 3.848093 4.107282 5.040415 5.470230 6.190028 5.304391 6.361176 7.156617 7.413893 1.418254 2.188531 0.000000 3.819317 3.336655 4.826132 5.182345 5.935912 6.550648 7.155716 6.066761 7.406898 8.082834 8.468367 2.166007 2.512727 1.085551 0.000000 2.333791 2.718803 4.084858 3.854491 5.420494 5.089724 6.346268 5.924165 6.214065 7.391750 7.194221 2.443693 3.426761 1.380624 2.131988 0.000000 1.375190 2.465514 3.436087 2.776429 4.798998 3.847793 5.467915 5.522087 5.095997 6.547761 6.003176 2.924853 4.008914 2.481777 3.448305 1.429511 0.000000 3.322943 3.803799 5.160492 4.834062 6.501732 5.993559 7.397335 7.005522 7.190023 8.451542 8.135009 3.411956 4.303025 2.122047 2.423408 1.085599 2.159909 0.000000 2.643914 3.965033 4.643207 3.600044 5.941063 4.223470 6.318627 6.797534 5.621278 7.393470 6.338436 4.527428 5.610754 3.951902 4.791806 2.660656 1.604331 2.823139 0.000000 3.452727 4.458137 3.736835 2.442372 4.301866 1.397924 3.749211 5.385164 2.477054 4.603871 2.718320 5.763139 6.612017 6.176816 7.257205 5.504186 4.111504 6.240543 3.938105 0.000000 4.864352 5.787154 4.875798 3.726108 5.141865 2.436661 4.237419 6.195460 2.854956 4.837138 2.512132 7.120688 7.916727 7.595098 8.677692 6.925275 5.522551 7.636431 5.197066 1.445199 0.000000 5.444504 6.243942 5.208910 4.198757 5.295410 2.859092 4.253240 6.303145 2.927051 4.701084 2.341621 7.590893 8.321783 8.161956 9.242977 7.576368 6.205473 8.328952 5.983632 2.136870 1.104410 0.000000 5.417888 6.499068 5.750834 4.490081 6.147190 3.331243 5.308974 7.214325 3.928521 5.925632 3.591364 7.786792 8.656265 8.097140 9.163075 7.271078 5.842209 7.858701 5.212977 2.069059 1.092260 1.774728 0.000000 5.174357 5.972598 4.954898 3.955910 5.053363 2.675191 4.048467 6.057052 2.759070 4.528477 2.286482 7.308004 8.041642 7.870125 8.948317 7.282945 5.916276 8.032714 5.688498 2.095101 1.091871 1.784791 1.766489 0.000000 3.558384 4.715559 4.317078 2.993709 5.092696 2.417823 4.746672 6.144591 3.592498 5.642698 3.878773 5.893593 6.816791 6.086514 7.122342 5.263995 3.902244 5.867122 3.497816 1.456126 2.413731 2.786069 2.584393 3.355901 0.000000 4.218829 5.506647 5.244926 3.864243 6.079235 3.309028 5.716081 7.140900 4.498278 6.599951 4.676637 6.615297 7.598593 6.624243 7.625800 5.627535 4.261067 6.065650 3.431339 2.097237 2.700632 3.211569 2.406370 3.637578 1.092198 0.000000 4.289975 5.280183 4.749179 3.588451 5.350503 2.892620 4.887593 6.363487 3.763088 5.672686 3.896320 6.457427 7.306548 6.745391 7.763225 6.025724 4.743530 6.652012 4.458445 2.118573 2.672868 2.587189 2.899881 3.711933 1.102988 1.786656 0.000000 2.768560 3.963588 3.860532 2.601549 4.847359 2.572378 4.809383 5.842624 3.877680 5.798879 4.415619 5.028410 5.985568 5.116496 6.125950 4.285193 2.992050 4.886660 2.769193 2.105087 3.357826 3.756665 3.602417 4.182510 1.086644 1.755377 1.777742 0.000000 2.902222 4.307720 4.608113 3.351147 5.771842 3.595950 5.888379 6.730365 4.995373 6.923287 5.569704 5.143878 6.208004 4.831930 5.762460 3.660492 2.367420 3.968666 1.198707 3.034463 4.155266 5.020418 4.086722 4.629084 2.758849 2.556371 3.822766 2.371924 0.000000 4.096983 5.203537 6.059332 5.169634 7.346507 5.823992 7.801044 8.116877 7.164264 8.855421 7.865848 5.449626 6.466861 4.569038 5.133291 3.280558 2.900425 2.922639 1.920752 5.518023 6.626523 7.543534 6.500550 6.949318 5.250339 4.972538 6.262472 4.650244 2.545498 0.000000 3.861947 5.079558 5.775705 4.742935 7.054938 5.241709 7.395836 7.904802 6.635956 8.455659 7.273729 5.523192 6.568051 4.819429 5.507284 3.567109 2.889715 3.452894 1.931096 4.765236 5.941185 6.508949 5.820000 6.693926 3.741541 3.524544 4.379270 2.950894 2.563366 3.109216 0.000000 0.4628823 0.2710066 0.1944158 1 -1541.42500297 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= 3.19D-14 1.04D-09 XBig12= 1.54D+02 4.69D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.19D-14 1.04D-09 XBig12= 1.57D+01 4.82D-01. 93 vectors produced by pass 2 Test12= 3.19D-14 1.04D-09 XBig12= 5.44D-01 1.15D-01. 93 vectors produced by pass 3 Test12= 3.19D-14 1.04D-09 XBig12= 5.44D-03 7.07D-03. 93 vectors produced by pass 4 Test12= 3.19D-14 1.04D-09 XBig12= 6.22D-05 7.91D-04. 93 vectors produced by pass 5 Test12= 3.19D-14 1.04D-09 XBig12= 5.59D-07 7.78D-05. 93 vectors produced by pass 6 Test12= 3.19D-14 1.04D-09 XBig12= 4.48D-09 5.26D-06. 54 vectors produced by pass 7 Test12= 3.19D-14 1.04D-09 XBig12= 3.16D-11 5.29D-07. 6 vectors produced by pass 8 Test12= 3.19D-14 1.04D-09 XBig12= 2.46D-13 4.75D-08. 3 vectors produced by pass 9 Test12= 3.19D-14 1.04D-09 XBig12= 1.93D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 9.90D-15 Solved reduced A of dimension 714 with 96 vectors. Isotropic polarizability for W= 0.000000 265.27 Bohr**3. 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379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 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 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0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|31 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10452 0.88455 0.23658 0.21808 0.17213 0.76364 0.52272 0.51196 0.44088 0.45533 0.09605 0.21165 0.36958 -0.16665 0.05814 -0.23234 0.02567 0.00485 0.01524 0.00688 0.02431 0.02846 1.10446 0.88454 0.21462 0.24732 0.17254 0.76242 0.50800 0.53657 0.44336 0.42258 0.16775 0.10065 0.35002 -0.32968 -0.29107 0.17055 -0.01813 0.00512 0.00880 0.01464 0.02432 0.02655 1.10450 0.88452 0.23717 0.22597 0.16779 0.76602 0.52220 0.52644 0.43244 0.42967 0.08793 0.20398 0.33228 0.00141 -0.06958 0.06954 -0.01211 0.00544 0.01654 0.00877 0.02531 0.02536 1.10444 0.88460 0.21451 0.24038 0.17909 0.75848 0.51093 0.52869 0.45508 0.45124 0.20851 0.05426 0.36663 -0.04791 0.10802 0.25595 -0.06913 0.00510 0.00967 0.01256 0.02117 0.02616 1.10434 0.88474 0.23387 0.22887 0.18026 0.74632 0.52761 0.51617 0.45645 0.50242 0.19440 0.21873 0.38398 0.11317 -0.02497 0.13995 0.04744 0.00432 0.00971 0.00521 0.01906 0.02018 1.10451 0.88474 0.23150 0.21813 0.17559 0.75894 0.53565 0.50492 0.44877 0.41194 0.15966 0.03441 0.35328 0.11229 0.21265 0.04346 -0.00561 0.00610 0.01155 0.01997 0.03091 0.03207 1.10444 0.88474 0.22760 0.23680 0.17021 0.75535 0.51640 0.53022 0.43316 0.42737 0.25404 0.15647 0.36973 0.14312 0.06760 -0.05547 0.01425 0.00384 0.00379 0.01363 0.02220 0.01626 0.27172 0.49911 0.04615 -0.01838 0.00605 0.01275 0.00645 1.10437 0.88474 0.22442 0.23432 0.18095 0.74891 0.51250 0.52463 0.45425 0.45954 0.19751 0.24196 0.40180 -0.23022 -0.00220 -0.01616 0.04844 0.00424 0.00804 0.00651 0.01637 0.01953 0.27306 0.49724 0.03658 -0.04712 0.01390 0.00428 0.00636 0.27368 0.48758 0.05592 -0.02258 0.00805 0.01090 0.00682 1.10438 0.88471 0.23144 0.23392 0.17471 0.75031 0.53002 0.51841 0.44483 0.48304 0.17411 0.24295 0.37658 0.02638 0.00691 0.13294 0.05537 0.00398 0.00962 0.00598 0.01987 0.02006 0.27200 0.49962 0.04504 -0.02935 0.00597 0.01283 0.00622 1.10442 0.88474 0.22880 0.23494 0.17228 0.75304 0.52003 0.52449 0.43817 0.44171 0.17797 0.22454 0.38477 0.11401 0.00567 0.05297 0.00845 0.00378 0.00898 0.00626 0.01741 0.02166 0.27318 0.49752 0.04242 -0.04550 0.00770 0.01049 0.00634 1.10447 0.88470 0.23068 0.23594 0.16539 0.75823 0.52540 0.52799 0.42227 0.46602 0.27515 0.14292 0.35948 -0.05721 0.03386 0.33855 0.04489 0.00385 0.00349 0.01112 0.02430 0.01617 1.10452 0.88471 0.23196 0.23779 0.15592 0.76090 0.52837 0.55114 0.40495 0.45706 0.23481 0.19394 0.33741 -0.29811 -0.47348 -0.10455 -0.05760 0.00353 0.00993 0.00678 0.01947 0.01873 0.27331 0.48278 0.05148 -0.05393 0.01459 0.00425 0.00564 1.13269 0.85490 0.13275 0.19429 0.10394 0.62325 0.35342 0.42950 0.31999 0.37308 0.20787 0.20825 0.08818 0.25003 0.20087 0.13386 0.09734 0.03315 0.03577 0.02526 0.02303 0.02900 1.09530 0.89602 0.28157 0.23141 0.28314 0.83689 0.63550 0.55011 0.63981 0.70051 0.44805 0.28915 0.48016 -0.34201 -0.10253 -0.11545 -0.05659 0.00764 0.00455 0.00619 0.00623 0.01037 1.10435 0.88492 0.21285 0.20308 0.22094 0.73767 0.50958 0.49165 0.52233 0.48762 0.29427 0.25144 0.32809 0.07249 -0.00325 0.00011 -0.00841 0.01187 0.01573 0.00878 0.01119 0.01960 0.27188 0.48241 0.07801 0.00291 0.00882 0.00389 0.00804 0.27315 0.48087 0.05524 -0.00459 0.00689 0.00954 0.00494 0.27337 0.47982 0.06419 0.00325 0.00603 0.00390 0.01162 1.10438 0.88488 0.21380 0.22908 0.19244 0.73989 0.51177 0.53660 0.47397 0.49980 0.26711 0.37664 0.21535 0.10778 0.03602 -0.01423 0.03179 0.01946 0.01964 0.00699 0.00494 0.01477 0.27357 0.47586 0.04697 -0.01996 0.00828 0.00910 0.00368 0.27211 0.48840 0.08067 -0.01253 0.00657 0.00516 0.00891 0.27311 0.45478 0.08465 0.06932 0.00816 0.01061 0.00450 0.26967 0.52344 0.17035 -0.04242 0.00440 0.00581 0.00203 0.77750 1.18747 0.89402 1.08917 0.98282 1.05670 -0.07842 -0.03402 -0.06560 -0.04440 1.54516 1.54175 1.54396 0.42296 0.42926 0.42519 0.35073 0.38602 0.36303 0.93572 1.03623 0.97190 0.44263 0.61226 0.48429 0.00158 0.00492 0.00078 0.00242 0.00179 0.77750 1.18746 0.89418 1.08890 0.98259 1.05951 -0.08002 -0.07207 -0.04661 -0.02905 1.54251 1.54222 1.54619 0.42784 0.42838 0.42106 0.37826 0.38140 0.34027 1.01306 1.02064 0.90491 0.58215 0.59512 0.37640 0.00427 0.00302 0.00278 0.00041 0.00072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H Cl Cl 0.247775 0.474082 0.008403 -0.278428 -0.512223 -0.285431 -0.295743 0.176151 -0.024453 0.215689 0.179631 -0.430514 0.187682 -0.329081 0.207849 -0.517659 0.791829 0.221883 -0.850416 0.213955 -0.376892 0.144035 0.173973 0.157825 -0.472864 0.202484 0.150711 0.094874 0.066722 -0.267833 -0.274015 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 30 31 C C C C C C C C C C C C B N C C Cl Cl 0.247775 0.474082 0.008403 -0.278428 -0.336072 -0.285431 -0.080054 0.155177 -0.242833 -0.121231 -0.295776 0.791829 -0.783694 0.213955 0.098940 -0.024795 -0.267833 -0.274015 -1.00000 331.805 19.372 294.733 -16.944 4.203 169.260 288.773 10.098 270.175 -12.541 0.364 174.774 -21.1494 -7.3453 -0.0015 -0.0003 0.0010 10.4034 38.9144 64.2596 89.6230 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 38.2037 62.8647 89.3711 100.8540 106.9318 124.5785 159.2608 164.3582 173.7257 243.0308 250.0115 261.5208 293.4019 310.6574 321.2375 359.5552 370.3317 373.9848 460.1912 468.2640 492.2592 548.6802 563.4172 592.4282 605.7870 620.9552 632.0339 656.3108 661.8990 731.2798 743.7732 769.1787 787.3302 804.5277 828.1633 893.4439 905.2365 917.6477 976.0625 992.3011 997.9906 999.2163 1043.0247 1059.6032 1073.3995 1089.3201 1091.6201 1127.0352 1133.2191 1161.0786 1174.8429 1190.3959 1193.6644 1200.6517 1218.2495 1246.9996 1291.0024 1307.7171 1385.9671 1401.8861 1440.5070 1452.8202 1477.4124 1488.6698 1494.2882 1496.4715 1503.7681 1512.8192 1517.4505 1534.8416 1647.1365 1657.8093 1668.7747 1734.2573 2570.3851 2945.8934 2959.9950 3083.1484 3100.8772 3130.9406 3169.6555 3179.2021 3186.6786 3193.2579 3198.7622 3206.8955 3214.8404 6.3762 7.8563 6.0603 4.9639 4.8757 2.7332 4.4912 5.8049 5.0534 2.9717 2.3453 7.7921 2.0991 2.1529 1.5669 4.1582 4.7078 3.0041 4.2637 4.4835 5.4137 4.3214 3.5846 5.3961 5.8368 6.3343 5.5685 4.9229 5.3630 2.9397 3.8611 1.4486 1.8238 5.2796 5.7577 1.3960 3.9943 1.3959 1.2977 1.3195 3.3711 5.1850 2.1085 1.4940 1.6939 1.4178 1.2318 1.2994 2.1988 2.0436 1.4662 1.4111 1.5319 3.3262 2.3804 1.9330 2.9174 3.4090 2.8204 2.4258 2.4699 1.2016 1.2701 1.0657 2.1510 1.1413 1.0587 1.4164 6.0822 1.5414 8.8613 9.1045 6.9228 8.3751 1.0896 1.0587 1.0592 1.0735 1.0821 1.1041 1.0858 1.0873 1.0923 1.0954 1.0966 1.0930 1.0938 0.0055 0.0183 0.0285 0.0297 0.0328 0.0250 0.0671 0.0924 0.0899 0.1034 0.0864 0.3140 0.1065 0.1224 0.0953 0.3167 0.3804 0.2476 0.5320 0.5792 0.7729 0.7665 0.6704 1.1158 1.2620 1.4390 1.3106 1.2494 1.3843 0.9262 1.2585 0.5050 0.6661 2.0134 2.3266 0.6565 1.9285 0.6925 0.7284 0.7655 1.9782 3.0501 1.3515 0.9883 1.1499 0.9912 0.8649 0.9724 1.6636 1.6232 1.1923 1.1781 1.2861 2.8251 2.0815 1.7710 2.8649 3.4348 3.1920 2.8089 3.0197 1.4943 1.6334 1.3915 2.8298 1.5059 1.4106 1.9100 8.2516 2.1395 14.1646 14.7426 11.3587 14.8412 4.2416 5.4134 5.4680 6.0125 6.1306 6.3769 6.4275 6.4748 6.5352 6.5808 6.6108 6.6227 6.6605 0.4953 0.6670 2.3184 4.5674 1.9099 2.7097 0.4248 6.4538 0.9428 0.2567 4.0005 2.2449 1.6587 1.8632 8.7162 3.4771 1.0388 3.8251 7.3425 2.3174 55.7144 20.0125 3.3488 116.0290 53.6453 70.3000 13.0079 63.5184 14.1656 49.7331 23.1867 1.1141 72.4359 19.9861 4.9148 1.4124 0.3603 1.6636 1.1623 0.6522 56.4827 31.9275 38.4479 60.5589 23.3906 20.6674 98.9031 3.7061 28.3053 94.5430 24.1880 32.6154 5.1723 8.4429 15.5170 1.4731 17.6273 21.6340 113.0514 25.8287 22.7984 2.7333 27.8647 26.1666 8.0205 23.9794 21.2220 10.6708 6.8519 125.0420 44.1054 18.4906 107.1529 55.3682 155.4228 148.6818 173.4184 44.3037 35.2923 26.0192 4.7423 13.9514 22.3741 5.5049 47.6814 25.4103 28.5887 -0.01 -0.01 -0.07 -0.00 -0.00 -0.03 0.01 0.00 0.08 -0.00 -0.00 0.01 0.03 0.00 0.20 0.00 -0.00 0.01 0.04 0.00 0.24 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