Gaussian 16 GINC-IRENE4414 PENASFRA cl_biphenylene_prot 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;/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;-.3002,-1.844,.312;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_biphenylene_prot.log nprocshared=128 mem=30GB chk=cl_biphenylene_prot.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_prot 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 20 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 30 31 21 25 29 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 1.9751 1.8662 1.489 1.4919 1.0453 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 30 6 6 6 21 21 25 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 20 20 20 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 30 31 31 21 25 29 25 29 29 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 126.352 107.803 114.0841 108.1162 114.1487 112.0581 105.9866 112.0896 104.5286 107.3011 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 D79 D80 D81 D82 D83 D84 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 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 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 30 31 22 23 24 22 23 24 22 23 24 26 27 28 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 23.4892 -43.356 85.4248 -157.8394 -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 -60.6499 179.2665 122.7923 2.7087 71.4849 -168.749 -49.573 -57.2801 62.4861 -178.3379 -173.1754 -53.4092 65.7667 174.2988 -65.1266 55.0374 -55.8469 64.7277 -175.1084 58.3567 178.9313 -60.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00449 0.00473 0.00592 0.01096 0.01386 0.01441 0.01659 0.01764 0.01932 0.01973 0.02026 0.02067 0.02094 0.02146 0.02187 0.02235 0.02303 0.02372 0.02503 0.04093 0.04525 0.05334 0.05770 0.06027 0.06094 0.06129 0.06305 0.07582 0.14590 0.15970 0.15994 0.16000 0.16005 0.16009 0.16032 0.16059 0.16142 0.16184 0.16435 0.16752 0.17057 0.18884 0.21188 0.22107 0.22337 0.23030 0.23584 0.24021 0.24252 0.24814 0.25004 0.25367 0.26614 0.28416 0.29122 0.31360 0.31904 0.33702 0.34078 0.34937 0.34997 0.35039 0.35100 0.35158 0.35256 0.35429 0.35539 0.35584 0.35593 0.35646 0.35669 0.35946 0.36687 0.39794 0.40636 0.41058 0.41710 0.42330 0.43189 0.46741 0.47852 0.48144 0.50264 0.50751 0.52194 1.80189 -3.82387953e-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 D79 D80 D81 D82 D83 D84 2.66878 2.88353 2.61905 2.82784 2.58150 2.67764 2.57631 2.58061 2.67040 2.04506 2.66698 2.77749 2.60588 2.04669 2.04671 2.04590 2.66358 2.04707 2.60748 2.70064 2.04651 2.91787 3.37326 3.30227 2.82657 2.82897 1.94269 2.05485 2.05778 2.05603 2.05812 2.05652 2.05656 1.55571 2.13449 2.59227 1.58908 2.15353 2.54035 1.57333 2.55091 2.15869 1.56500 2.63356 2.08404 2.02285 2.14807 2.11225 2.06831 2.12334 2.09124 2.12502 2.08490 2.07326 2.10737 2.09897 2.07684 2.14899 2.01620 2.11799 2.08500 2.12079 2.07739 2.15490 2.06149 2.06673 1.98634 2.23214 2.06430 2.13984 2.13765 2.00511 1.98399 1.95851 1.84430 1.96098 1.84590 1.85757 1.91086 1.88681 1.89186 1.91791 1.92776 1.92793 1.89237 1.90045 1.89084 1.92834 1.92691 1.92405 0.00767 -3.11621 3.11953 -0.00434 -0.00809 3.08806 -3.10155 -0.00539 -0.00649 3.10396 3.07815 -0.09459 -0.00825 -3.12223 3.10718 -0.00679 -3.14009 0.00605 0.03282 -3.10422 0.00764 -3.10859 3.13075 0.01452 3.10140 -0.03369 -0.00700 3.14110 -3.09945 0.01550 -0.01002 3.10493 -0.00441 -3.14159 3.13083 -0.00635 -0.00083 3.14051 -3.11628 0.02506 2.24764 -1.78622 0.23118 -0.92095 1.32839 -2.93740 0.00839 -3.13295 -3.13758 0.00426 3.14156 0.00342 0.00443 -3.13371 -0.01522 3.13919 3.12981 0.00104 0.01609 -3.09759 -3.13836 0.03114 -0.31618 2.86385 2.79305 -0.31010 1.23484 -2.95933 -0.86915 -1.01324 1.07577 -3.11723 -3.03284 -0.94382 1.14636 3.05502 -1.12931 0.96347 -0.96685 1.13200 -3.05841 1.04569 -3.13865 -1.04587 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00003 -0.00009 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00006 0.00004 0.00009 -0.00001 0.00005 -0.00008 -0.00011 0.00003 -0.00000 -0.00001 -0.00002 -0.00004 -0.00006 0.00011 -0.00003 0.00012 -0.00002 -0.00003 -0.00005 0.00013 0.00012 -0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00005 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 0.00005 0.00007 0.00009 2.66878 2.88354 2.61906 2.82784 2.58150 2.67764 2.57631 2.58062 2.67040 2.04506 2.66699 2.77748 2.60588 2.04669 2.04671 2.04590 2.66359 2.04707 2.60748 2.70064 2.04652 2.91786 3.37329 3.30228 2.82658 2.82898 1.94269 2.05486 2.05778 2.05603 2.05812 2.05651 2.05656 1.55571 2.13449 2.59228 1.58908 2.15352 2.54036 1.57334 2.55091 2.15868 1.56500 2.63355 2.08406 2.02285 2.14807 2.11225 2.06829 2.12337 2.09122 2.12502 2.08490 2.07325 2.10738 2.09898 2.07683 2.14900 2.01620 2.11798 2.08500 2.12080 2.07738 2.15489 2.06150 2.06672 1.98634 2.23215 2.06430 2.13985 2.13764 2.00512 1.98397 1.95855 1.84426 1.96097 1.84589 1.85760 1.91087 1.88679 1.89189 1.91793 1.92774 1.92791 1.89239 1.90046 1.89085 1.92834 1.92686 1.92405 0.00771 -3.11640 3.11973 -0.00438 -0.00814 3.08801 -3.10184 -0.00570 -0.00658 3.10402 3.07836 -0.09422 -0.00830 -3.12229 3.10748 -0.00651 -3.14007 0.00619 0.03243 -3.10449 0.00768 -3.10854 3.13080 0.01458 3.10140 -0.03371 -0.00702 3.14106 -3.09948 0.01550 -0.01006 3.10492 -0.00443 -3.14157 3.13082 -0.00632 -0.00083 3.14046 -3.11631 0.02497 2.24762 -1.78622 0.23121 -0.92093 1.32841 -2.93734 0.00843 -3.13286 -3.13759 0.00431 3.14148 0.00331 0.00446 -3.13371 -0.01523 3.13917 3.12976 0.00098 0.01620 -3.09762 -3.13824 0.03113 -0.31621 2.86380 2.79319 -0.30998 1.23483 -2.95932 -0.86915 -1.01328 1.07576 -3.11726 -3.03290 -0.94386 1.14631 3.05507 -1.12924 0.96355 -0.96680 1.13207 -3.05832 1.04573 -3.13858 -1.04578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000402 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.122488e-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 20 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 30 31 21 25 29 22 23 24 26 27 28 1.4123 1.5259 1.3859 1.4964 1.3661 1.4169 1.3633 1.3656 1.4131 1.0822 1.4113 1.4698 1.379 1.0831 1.0831 1.0826 1.4095 1.0833 1.3798 1.4291 1.083 1.5441 1.7851 1.7475 1.4958 1.497 1.028 1.0874 1.0889 1.088 1.0891 1.0883 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 6 6 6 21 21 25 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 20 20 20 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 30 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 89.1355 122.2974 148.5261 91.0476 123.388 145.5512 90.1454 146.1563 123.6837 89.668 150.8921 119.4069 115.9009 123.0753 121.0228 118.5053 121.6582 119.819 121.7546 119.4559 118.789 120.7434 120.2622 118.9944 123.1281 115.5197 121.3516 119.4618 121.5125 119.0254 123.4667 118.1145 118.4148 113.809 127.8923 118.2759 122.6037 122.4786 114.8845 113.6743 112.2145 105.6705 112.3557 105.7622 106.4311 109.4844 108.1063 108.3955 109.888 110.4525 110.462 108.4249 108.8877 108.337 110.4856 110.4038 110.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 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 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 0.4392 -178.5456 178.736 -0.2488 -0.4638 176.9328 -177.7056 -0.309 -0.3719 177.8435 176.3649 -5.4197 -0.473 -178.8903 178.0285 -0.3889 -179.9139 0.3467 1.8806 -177.8588 0.4377 -178.1089 179.3785 0.8319 177.6971 -1.9302 -0.4008 179.9719 -177.5852 0.8881 -0.5739 177.8993 -0.2525 -179.9997 179.3831 -0.3641 -0.0473 179.938 -178.5494 1.4359 128.7801 -102.3426 13.2457 -52.7663 76.111 -168.3007 0.4809 -179.5046 -179.7704 0.2441 179.9984 0.1962 0.2539 -179.5483 -0.8723 179.8624 179.3247 0.0593 0.922 -177.4789 -179.8147 1.7844 -18.1159 164.0864 160.0302 -17.7675 70.7508 -169.5574 -49.7989 -58.0546 61.6371 -178.6043 -173.7688 -54.0771 65.6815 175.04 -64.7048 55.2025 -55.3964 64.8588 -175.2339 59.9134 -179.8314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;/rC:.1331,1.0935,-.0965;-.4737,2.3634,-.0089;-1.8349,1.7165,.0871;-1.2159,.4417,.0156;-3.1865,1.8652,.1927;-1.9525,-.6991,.0704;-3.9461,.6666,.2286;-3.6757,2.8297,.2479;-3.3586,-.5797,.1705;-5.025,.7284,.3089;-3.986,-1.4619,.2081;.2631,3.5161,-.0452;-.165,4.509,.0194;1.6561,3.3235,-.1777;2.3029,4.1937,-.2108;2.2305,2.0625,-.2735;1.4797,.8589,-.2391;3.3074,1.9918,-.3828;2.056,-.6253,-.4188;-1.2836,-2.0058,-.0032;-1.8188,-3.0185,.9481;-2.8064,-3.342,.6255;-1.1347,-3.8656,.9539;-1.8662,-2.5706,1.9385;-1.2219,-2.5258,-1.4002;-.6298,-3.4399,-1.4019;-2.2362,-2.7213,-1.7466;-.7441,-1.7727,-2.0225;-.3002,-1.844,.312;1.5652,-1.6624,1.1889;3.9101,-.7037,-.6161; 0.000000 1.410157 0.000000 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 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 1.10456 0.88456 0.23379 0.22104 0.16755 0.76859 0.52294 0.51936 0.43254 0.44367 0.06587 0.23695 0.34314 -0.27584 -0.09652 -0.17212 0.03982 0.00492 0.01562 0.00731 0.02338 0.02833 1.10445 0.88453 0.21538 0.24702 0.17318 0.76510 0.51080 0.53431 0.44801 0.41656 0.17166 0.09529 0.35257 -0.52104 -0.18136 0.06977 -0.04021 0.00498 0.00869 0.01344 0.02395 0.02835 1.10449 0.88450 0.24277 0.22141 0.16803 0.76868 0.52889 0.52068 0.43590 0.42042 0.08937 0.20386 0.33911 0.12532 -0.06172 0.18925 -0.00964 0.00496 0.01640 0.00724 0.02534 0.02678 1.10446 0.88454 0.21609 0.24350 0.17295 0.76183 0.51494 0.53486 0.44613 0.42817 0.19136 0.04582 0.34312 0.14269 -0.00546 0.32302 -0.02481 0.00507 0.00952 0.01482 0.02080 0.02636 1.10440 0.88466 0.23719 0.23455 0.16756 0.75498 0.53332 0.53013 0.43363 0.50098 0.17229 0.20806 0.34455 -0.00436 -0.01224 0.07223 0.03411 0.00380 0.00950 0.00518 0.01952 0.02045 1.10445 0.88464 0.23730 0.19546 0.19791 0.74971 0.53949 0.46751 0.49474 0.46249 0.20079 0.05956 0.38941 0.01862 -0.00067 -0.12566 -0.05620 0.00604 0.01253 0.01084 0.02975 0.02883 1.10446 0.88469 0.23573 0.23533 0.16254 0.75974 0.53330 0.52939 0.42095 0.44776 0.27276 0.14760 0.34199 0.09752 0.10728 -0.12886 0.00135 0.00380 0.00396 0.01150 0.02216 0.01700 0.26951 0.48977 0.00898 -0.02735 0.00629 0.01335 0.00551 1.10437 0.88470 0.22637 0.23915 0.17582 0.75152 0.51563 0.53208 0.44741 0.46166 0.15292 0.22487 0.37440 0.24116 -0.02454 0.14025 0.02738 0.00403 0.00922 0.00605 0.01829 0.01790 0.27079 0.48604 -0.00389 -0.05550 0.01508 0.00411 0.00545 0.27062 0.48752 0.03080 -0.01989 0.00853 0.01114 0.00617 1.10444 0.88464 0.23528 0.23937 0.16206 0.75924 0.53721 0.53196 0.42099 0.49032 0.16930 0.22614 0.33162 0.06252 0.01152 0.10159 0.03645 0.00382 0.00881 0.00665 0.01887 0.02135 0.26980 0.48942 0.00708 -0.03491 0.00642 0.01326 0.00530 1.10443 0.88470 0.23296 0.23794 0.16522 0.75784 0.52733 0.53310 0.42688 0.45258 0.17755 0.22976 0.35415 0.19208 0.00070 0.05017 0.00253 0.00379 0.00834 0.00576 0.01824 0.02135 0.27106 0.48699 0.00176 -0.05921 0.00741 0.01167 0.00552 1.10448 0.88467 0.23497 0.23451 0.16195 0.76091 0.53245 0.52763 0.41647 0.46277 0.27047 0.15026 0.34871 0.35768 -0.01385 -0.02938 0.03438 0.00384 0.00341 0.01130 0.02324 0.01642 1.10439 0.88482 0.22979 0.23279 0.17255 0.74867 0.52906 0.54901 0.44914 0.47952 0.19081 0.14553 0.38932 -0.23211 -0.31377 0.19701 -0.03241 0.00376 0.00954 0.00498 0.01831 0.02018 0.27199 0.47841 0.03022 -0.01819 0.01558 0.00421 0.00551 1.13310 0.85423 0.16286 0.17822 0.07204 0.68687 0.40907 0.42796 0.22194 0.26254 0.03028 0.10536 0.12333 0.07302 0.04750 0.10222 0.08482 0.01733 0.02907 0.02829 0.05404 0.05421 1.09541 0.89594 0.27520 0.25457 0.25513 0.85847 0.62989 0.60203 0.60436 0.68080 0.41364 0.37686 0.38396 -0.45776 0.00629 -0.09202 -0.06095 0.00929 0.00498 0.00953 0.00918 0.00526 1.10439 0.88482 0.22847 0.20789 0.19994 0.74063 0.53950 0.50219 0.48636 0.54245 0.32439 0.26311 0.23047 0.11776 -0.00622 0.00755 -0.03893 0.01230 0.00591 0.01624 0.00914 0.01121 0.27070 0.46658 0.00971 0.00652 0.01331 0.00492 0.00391 0.26971 0.46798 0.00305 -0.00128 0.00718 0.01093 0.00375 0.26928 0.46865 -0.01641 -0.00626 0.00459 0.00544 0.01175 1.10440 0.88480 0.23537 0.22493 0.17500 0.74344 0.55240 0.53319 0.44125 0.52637 0.34813 0.31166 0.15123 0.11804 0.01187 0.02626 -0.04440 0.01663 0.00710 0.01404 0.00897 0.00827 0.26970 0.46865 0.00665 0.00167 0.00685 0.01200 0.00304 0.27000 0.46559 -0.00862 0.00249 0.01334 0.00478 0.00375 0.26946 0.47129 -0.01454 -0.00069 0.00622 0.00778 0.00788 0.25977 0.38182 0.12610 0.22895 0.03051 0.00694 0.00761 0.77752 1.18742 0.89470 1.08791 0.98878 1.07127 -0.20714 -0.09209 -0.04800 -0.09691 1.54231 1.54559 1.54293 0.42827 0.42204 0.42719 0.37807 0.34719 0.37125 1.03149 0.91076 1.01791 0.45377 0.31925 0.49748 0.00217 0.00112 0.00461 0.00573 0.00447 0.77753 1.18740 0.89475 1.08803 0.99472 1.06165 -0.07707 -0.04421 -0.08255 -0.07938 1.54697 1.54069 1.54327 0.41936 0.43117 0.42655 0.33443 0.39697 0.36754 0.85299 1.07084 1.00759 0.23766 0.52046 0.47210 0.00255 0.00557 0.00042 0.00844 0.00322 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 0.480527 0.674566 -0.252035 -0.399784 -0.254483 0.092475 -0.211944 0.233955 -0.530655 0.277925 0.205117 -0.364160 0.243627 -0.387391 0.274791 -0.497277 0.219088 0.212267 -0.158313 0.239934 -0.389567 0.224358 0.238676 0.262963 -0.398945 0.231428 0.248671 0.252603 -0.041704 0.182952 0.090337 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.453476 -0.443175 -0.429352 -0.399471 -0.347843 -0.082782 -0.058092 -0.018333 -0.006098 0.008485 2.382176 1.137858 1.190286 1.227889 1.255326 1.291177 1.250229 1.342357 0.268894 0.282008 1.536478839383D+03 -6.7835 -4.6119 -0.3886 8.2120 -85.4373 -70.5417 -114.9875 15.2577 -0.8274 0.5504 4.8849 19.7805 -24.6653 15.2577 -0.8274 0.5504 -87.8345 -37.1474 7.7649 -48.7017 -5.5413 6.0744 -4.5519 -36.9257 2.7377 -1.6839 -3530.9085 -2184.1421 -314.1305 -55.8964 75.6772 35.4883 12.6033 109.1464 32.4202 -955.0445 -751.8628 -509.0758 8.0955 21.8785 -17.4139 0 -1541.1208966 2.82E-9 1.649E-5 3.6317743,14.7062948,-18.3380692,11.3436893,-0.6151782,0.409192 C01 [X(C14H13B1Cl2N1)] -2.7541779 -1.8588958 -0.0935407 -0.000008513 0.000008177 -0.000004913 -0.000021962 0.000006208 -0.000016939 -0.000012709 -0.000005389 0.000004153 -0.000007524 -0.000000536 0.000005919 -0.000015777 -0.000019492 -0.000010393 0.000019916 -0.000016275 -0.000003812 -0.000005285 -0.000027900 -0.000008842 -0.000022899 -0.000022026 -0.000006902 0.000000835 -0.000016270 -0.000004995 -0.000006874 -0.000033710 -0.000014343 0.000009018 -0.000025043 -0.000015049 -0.000028241 0.000006921 0.000018671 -0.000033541 0.000004349 -0.000000201 -0.000026914 0.000014060 0.000007937 -0.000032769 0.000023271 0.000013129 -0.000016494 0.000026739 0.000012014 -0.000006466 0.000021353 0.000021134 -0.000014184 0.000031377 0.000013167 0.000005121 0.000024934 0.000006143 0.000014238 -0.000002154 -0.000019742 0.000018103 -0.000013504 -0.000002165 0.000019743 -0.000013594 -0.000006303 0.000030987 -0.000000894 -0.000003815 0.000010356 -0.000011569 -0.000003144 0.000020268 -0.000009313 0.000006384 0.000032891 0.000002960 -0.000006489 0.000029123 -0.000012238 -0.000008438 0.000024030 -0.000004436 -0.000003232 0.000010014 0.000007248 0.000006394 0.000008713 0.000016488 0.000009356 0.000006795 0.000040261 0.000015320 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;/rC:.2107,1.0639,-.004;-.4311,2.3217,.0186;-1.7743,1.6657,.0887;-1.1573,.3906,.0558;-3.124,1.8515,.1386;-1.9359,-.7313,.0568;-3.9089,.6765,.1478;-3.5849,2.8304,.1638;-3.3381,-.578,.1034;-4.9883,.7573,.1866;-3.9826,-1.4484,.1044;.2405,3.5096,-.0428;-.2558,4.4716,-.0238;1.6432,3.4099,-.1396;2.2392,4.3129,-.1923;2.2785,2.1855,-.1733;1.5877,.9368,-.0962;3.3586,2.173,-.2508;2.4231,-.3618,-.0853;-1.3501,-2.077,-.0223;-1.8399,-3.0087,1.0403;-2.8771,-3.2697,.8439;-1.2215,-3.9047,1.0162;-1.7492,-2.5098,2.0029;-1.4672,-2.6655,-1.3938;-.9391,-3.6179,-1.4059;-2.5204,-2.811,-1.626;-1.0174,-1.9733,-2.103;-.3452,-1.9533,.1563;1.7793,-1.9145,.5154;4.0897,-.4098,-.6085; Gaussian 16 GINC-IRENE4414 PENASFRA cl_biphenylene_prot 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s20;s19;s19;/rC:.2107,1.0639,-.004;-.4311,2.3217,.0186;-1.7743,1.6657,.0887;-1.1573,.3906,.0558;-3.124,1.8515,.1386;-1.9359,-.7313,.0568;-3.9089,.6765,.1478;-3.5849,2.8304,.1638;-3.3381,-.578,.1034;-4.9883,.7573,.1866;-3.9826,-1.4484,.1044;.2405,3.5096,-.0428;-.2558,4.4716,-.0238;1.6432,3.4099,-.1396;2.2392,4.3129,-.1923;2.2785,2.1855,-.1733;1.5877,.9368,-.0962;3.3586,2.173,-.2508;2.4231,-.3618,-.0853;-1.3501,-2.077,-.0223;-1.8399,-3.0087,1.0403;-2.8771,-3.2697,.8439;-1.2215,-3.9047,1.0162;-1.7492,-2.5098,2.0029;-1.4672,-2.6655,-1.3938;-.9391,-3.6179,-1.4059;-2.5204,-2.811,-1.626;-1.0174,-1.9733,-2.103;-.3452,-1.9533,.1563;1.7793,-1.9145,.5154;4.0897,-.4098,-.6085; cl_biphenylene_prot 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 20 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 30 31 21 25 29 22 23 24 26 27 28 1.4123 1.5259 1.3859 1.4964 1.3661 1.4169 1.3633 1.3656 1.4131 1.0822 1.4113 1.4698 1.379 1.0831 1.0831 1.0826 1.4095 1.0833 1.3798 1.4291 1.083 1.5441 1.7851 1.7475 1.4958 1.497 1.028 1.0874 1.0889 1.088 1.0891 1.0883 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 6 6 6 21 21 25 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 20 20 20 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 30 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 89.1355 122.2974 148.5261 91.0476 123.388 145.5512 90.1454 146.1563 123.6837 89.668 150.8921 119.4069 115.9009 123.0753 121.0228 118.5053 121.6582 119.819 121.7546 119.4559 118.789 120.7434 120.2622 118.9944 123.1281 115.5197 121.3516 119.4618 121.5125 119.0254 123.4667 118.1145 118.4148 113.809 127.8923 118.2759 122.6037 122.4786 114.8845 113.6743 112.2145 105.6705 112.3557 105.7622 106.4311 109.4844 108.1063 108.3955 109.888 110.4525 110.462 108.4249 108.8877 108.337 110.4856 110.4038 110.2401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 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 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 0.4392 -178.5456 178.736 -0.2488 -0.4638 176.9328 -177.7056 -0.309 -0.3719 177.8435 176.3649 -5.4197 -0.473 -178.8903 178.0285 -0.3889 -179.9139 0.3467 1.8806 -177.8588 0.4377 -178.1089 179.3785 0.8319 177.6971 -1.9302 -0.4008 179.9719 -177.5852 0.8881 -0.5739 177.8993 -0.2525 -179.9997 179.3831 -0.3641 -0.0473 179.938 -178.5494 1.4359 128.7801 -102.3426 13.2457 -52.7663 76.111 -168.3007 0.4809 -179.5046 -179.7704 0.2441 179.9984 0.1962 0.2539 -179.5483 -0.8723 179.8624 179.3247 0.0593 0.922 -177.4789 -179.8147 1.7844 -18.1159 164.0864 160.0302 -17.7675 70.7508 -169.5574 -49.7989 -58.0546 61.6371 -178.6043 -173.7688 -54.0771 65.6815 175.04 -64.7048 55.2025 -55.3964 64.8588 -175.2339 59.9134 -179.8314 -59.9241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00326 0.00402 0.00440 0.00523 0.00876 0.01267 0.01379 0.01586 0.01755 0.01862 0.01973 0.02195 0.02282 0.02480 0.02518 0.02705 0.02857 0.02960 0.03248 0.04279 0.04604 0.04718 0.04802 0.04937 0.05021 0.05459 0.05742 0.07922 0.10402 0.11006 0.11792 0.12079 0.12264 0.12444 0.12768 0.13181 0.13372 0.13975 0.15862 0.16364 0.16603 0.17186 0.17584 0.17779 0.18192 0.18923 0.19154 0.19285 0.19507 0.19979 0.20673 0.20855 0.22337 0.25062 0.26267 0.26781 0.27614 0.30074 0.30621 0.31622 0.32011 0.32700 0.34942 0.35228 0.35352 0.35497 0.35623 0.35824 0.36024 0.36103 0.36500 0.36624 0.36672 0.36728 0.36818 0.37686 0.39946 0.40159 0.41294 0.45818 0.47602 0.48643 0.50786 0.51515 0.52852 1.64894 Angle between quadratic step and forces= 66.17 degrees. 1 2 0.00008339 0.00000001 0.00000001 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 D79 D80 D81 D82 D83 D84 2.66878 2.88353 2.61905 2.82784 2.58150 2.67764 2.57631 2.58061 2.67040 2.04506 2.66698 2.77749 2.60588 2.04669 2.04671 2.04590 2.66358 2.04707 2.60748 2.70064 2.04651 2.91787 3.37326 3.30227 2.82657 2.82897 1.94269 2.05485 2.05778 2.05603 2.05812 2.05652 2.05656 1.55571 2.13449 2.59227 1.58908 2.15353 2.54035 1.57333 2.55091 2.15869 1.56500 2.63356 2.08404 2.02285 2.14807 2.11225 2.06831 2.12334 2.09124 2.12502 2.08490 2.07326 2.10737 2.09897 2.07684 2.14899 2.01620 2.11799 2.08500 2.12079 2.07739 2.15490 2.06149 2.06673 1.98634 2.23214 2.06430 2.13984 2.13765 2.00511 1.98399 1.95851 1.84430 1.96098 1.84590 1.85757 1.91086 1.88681 1.89186 1.91791 1.92776 1.92793 1.89237 1.90045 1.89084 1.92834 1.92691 1.92405 0.00767 -3.11621 3.11953 -0.00434 -0.00809 3.08806 -3.10155 -0.00539 -0.00649 3.10396 3.07815 -0.09459 -0.00825 -3.12223 3.10718 -0.00679 -3.14009 0.00605 0.03282 -3.10422 0.00764 -3.10859 3.13075 0.01452 3.10140 -0.03369 -0.00700 3.14110 -3.09945 0.01550 -0.01002 3.10493 -0.00441 -3.14159 3.13083 -0.00635 -0.00083 3.14051 -3.11628 0.02506 2.24764 -1.78622 0.23118 -0.92095 1.32839 -2.93740 0.00839 -3.13295 -3.13758 0.00426 3.14156 0.00342 0.00443 -3.13371 -0.01522 3.13919 3.12981 0.00104 0.01609 -3.09759 -3.13836 0.03114 -0.31618 2.86385 2.79305 -0.31010 1.23484 -2.95933 -0.86915 -1.01324 1.07577 -3.11723 -3.03284 -0.94382 1.14636 3.05502 -1.12931 0.96347 -0.96685 1.13200 -3.05841 1.04569 -3.13865 -1.04587 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00002 0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00025 0.00020 -0.00007 -0.00002 -0.00008 -0.00031 -0.00036 -0.00004 0.00015 0.00030 0.00048 -0.00002 -0.00002 0.00037 0.00038 0.00002 0.00013 -0.00045 -0.00035 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00008 -0.00003 -0.00010 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00003 0.00010 -0.00001 0.00007 -0.00006 -0.00008 0.00005 0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00008 -0.00008 0.00010 -0.00006 -0.00021 -0.00021 -0.00002 -0.00002 -0.00003 0.00002 -0.00000 -0.00007 -0.00002 -0.00004 -0.00010 -0.00005 -0.00008 0.00003 0.00007 0.00008 0.00005 0.00008 0.00009 0.00003 0.00007 0.00008 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00002 0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00025 0.00020 -0.00007 -0.00002 -0.00008 -0.00031 -0.00036 -0.00004 0.00015 0.00030 0.00048 -0.00002 -0.00002 0.00037 0.00038 0.00002 0.00013 -0.00045 -0.00035 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00008 -0.00003 -0.00010 -0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00003 0.00010 -0.00001 0.00007 -0.00006 -0.00008 0.00005 0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00008 -0.00008 0.00010 -0.00006 -0.00021 -0.00021 -0.00002 -0.00002 -0.00003 0.00002 -0.00000 -0.00007 -0.00002 -0.00004 -0.00010 -0.00005 -0.00008 0.00003 0.00007 0.00008 0.00005 0.00008 0.00009 0.00003 0.00007 0.00008 2.66879 2.88353 2.61905 2.82785 2.58150 2.67765 2.57631 2.58062 2.67040 2.04506 2.66700 2.77747 2.60587 2.04669 2.04671 2.04590 2.66359 2.04707 2.60747 2.70064 2.04652 2.91787 3.37328 3.30227 2.82660 2.82895 1.94268 2.05486 2.05778 2.05603 2.05812 2.05651 2.05656 1.55571 2.13450 2.59227 1.58908 2.15351 2.54037 1.57334 2.55091 2.15868 1.56500 2.63355 2.08405 2.02285 2.14807 2.11225 2.06829 2.12338 2.09121 2.12502 2.08490 2.07326 2.10738 2.09897 2.07683 2.14901 2.01620 2.11796 2.08500 2.12081 2.07738 2.15489 2.06150 2.06673 1.98635 2.23214 2.06430 2.13983 2.13765 2.00514 1.98399 1.95855 1.84426 1.96096 1.84587 1.85762 1.91087 1.88678 1.89188 1.91796 1.92773 1.92791 1.89240 1.90046 1.89086 1.92835 1.92685 1.92404 0.00769 -3.11646 3.11973 -0.00442 -0.00812 3.08798 -3.10185 -0.00575 -0.00653 3.10410 3.07845 -0.09411 -0.00828 -3.12224 3.10756 -0.00641 -3.14007 0.00618 0.03237 -3.10457 0.00766 -3.10853 3.13076 0.01457 3.10136 -0.03374 -0.00702 3.14106 -3.09941 0.01555 -0.01004 3.10492 -0.00442 -3.14156 3.13083 -0.00631 -0.00083 3.14043 -3.11630 0.02496 2.24760 -1.78624 0.23121 -0.92097 1.32838 -2.93735 0.00842 -3.13284 -3.13759 0.00433 3.14151 0.00334 0.00448 -3.13369 -0.01525 3.13915 3.12976 0.00097 0.01618 -3.09767 -3.13826 0.03108 -0.31640 2.86363 2.79303 -0.31012 1.23481 -2.95932 -0.86916 -1.01331 1.07575 -3.11728 -3.03294 -0.94388 1.14628 3.05506 -1.12924 0.96354 -0.96680 1.13208 -3.05832 1.04572 -3.13858 -1.04580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000413 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.047214e-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 20 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 30 31 21 25 29 22 23 24 26 27 28 1.4123 1.5259 1.3859 1.4964 1.3661 1.4169 1.3633 1.3656 1.4131 1.0822 1.4113 1.4698 1.379 1.0831 1.0831 1.0826 1.4095 1.0833 1.3798 1.4291 1.083 1.5441 1.7851 1.7475 1.4958 1.497 1.028 1.0874 1.0889 1.088 1.0891 1.0883 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 6 6 6 21 21 25 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 20 20 20 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 30 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 89.1355 122.2974 148.5261 91.0476 123.388 145.5512 90.1454 146.1563 123.6837 89.668 150.8921 119.4069 115.9009 123.0753 121.0228 118.5053 121.6582 119.819 121.7546 119.4559 118.789 120.7434 120.2622 118.9944 123.1281 115.5197 121.3516 119.4618 121.5125 119.0254 123.4667 118.1145 118.4148 113.809 127.8923 118.2759 122.6037 122.4786 114.8845 113.6743 112.2145 105.6705 112.3557 105.7622 106.4311 109.4844 108.1063 108.3955 109.888 110.4525 110.462 108.4249 108.8877 108.337 110.4856 110.4038 110.2401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 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 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 0.4392 -178.5456 178.736 -0.2488 -0.4638 176.9328 -177.7056 -0.309 -0.3719 177.8435 176.3649 -5.4197 -0.473 -178.8903 178.0285 -0.3889 -179.9139 0.3467 1.8806 -177.8588 0.4377 -178.1089 179.3785 0.8319 177.6971 -1.9302 -0.4008 179.9719 -177.5852 0.8881 -0.5739 177.8993 -0.2525 -179.9997 179.3831 -0.3641 -0.0473 179.938 -178.5494 1.4359 128.7801 -102.3426 13.2457 -52.7663 76.111 -168.3007 0.4809 -179.5046 -179.7704 0.2441 179.9984 0.1962 0.2539 -179.5483 -0.8723 179.8624 179.3247 0.0593 0.922 -177.4789 -179.8147 1.7844 -18.1159 164.0864 160.0302 -17.7675 70.7508 -169.5574 -49.7989 -58.0546 61.6371 -178.6043 -173.7688 -54.0771 65.6815 175.04 -64.7048 55.2025 -55.3964 64.8588 -175.2339 59.9134 -179.8314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.412257 0.000000 2.076307 1.496430 0.000000 1.525898 2.063445 1.416948 0.000000 3.429413 2.736207 1.363323 2.451352 0.000000 2.799007 3.403890 2.402666 1.365602 2.844166 0.000000 4.140601 3.849452 2.353428 2.767990 1.413116 2.425507 0.000000 4.189851 3.197774 2.154102 3.443443 1.082198 3.926321 2.178155 0.000000 3.911676 4.106753 2.734902 2.386673 2.439170 1.411307 1.378975 3.417790 0.000000 5.211508 4.821088 3.341309 3.850728 2.162215 3.398513 1.083063 2.503514 2.124408 0.000000 4.889509 5.180120 3.817646 3.371438 3.409965 2.169210 2.126619 4.297610 1.083071 2.425557 0.000000 2.446217 1.366073 2.734399 3.419374 3.755286 4.767848 5.028017 3.890718 5.434735 5.913397 6.514488 0.000000 3.439558 2.157506 3.192453 4.180190 3.888167 5.468072 5.270467 3.716404 5.917359 6.019698 6.996585 1.082644 0.000000 2.752067 2.347755 3.843614 4.122724 5.023101 5.477013 6.195131 5.268787 6.385510 7.149716 7.437173 1.409508 2.178703 0.000000 3.834850 3.337664 4.816075 5.194428 5.910264 6.552658 7.151092 6.020296 7.423864 8.063598 8.484750 2.159197 2.505664 1.083263 0.000000 2.358467 2.719842 4.094396 3.883147 5.421776 5.130481 6.376868 5.908340 6.265719 7.414530 7.244559 2.433871 3.416342 1.379821 2.127869 0.000000 1.385943 2.450907 3.445112 2.802955 4.805426 3.901526 5.508226 5.514425 5.157315 6.584531 6.062831 2.904712 3.987342 2.474091 3.439740 1.429116 0.000000 3.346683 3.802236 5.169095 4.864604 6.502241 6.046607 7.430721 6.986842 7.248376 8.477389 8.193538 3.398885 4.289436 2.117798 2.415765 1.082969 2.165210 0.000000 2.633186 3.918951 4.664638 3.661261 5.976499 4.376904 6.420786 6.807852 5.768282 7.500284 6.499944 4.444440 5.526460 3.851819 4.679520 2.552877 1.544069 2.706957 0.000000 3.507337 4.493786 3.768275 2.476294 4.313441 1.469784 3.762765 5.395445 2.492992 4.616656 2.709515 5.808656 6.639388 6.251282 7.330885 5.599797 4.209363 6.347115 4.145149 0.000000 4.677798 5.607283 4.770749 3.604224 5.107247 2.482550 4.319541 6.156939 3.005158 4.982391 2.811012 6.927489 7.719925 7.397451 8.471372 6.738980 5.348572 7.452616 5.142584 1.495755 0.000000 5.388268 6.158509 5.113184 4.120244 5.175471 2.819351 4.137873 6.178534 2.829558 4.594160 2.255287 7.514320 8.219015 8.125056 9.205727 7.574541 6.205857 8.348944 6.116436 2.122426 1.087382 0.000000 5.270547 6.355099 5.674055 4.401774 6.125646 3.391305 5.381797 7.188373 4.047239 6.050718 3.806369 7.630910 8.495677 7.940069 8.998058 7.124242 5.706899 7.714944 5.200777 2.106049 1.088932 1.781511 0.000000 4.543127 5.386823 4.593426 3.543123 4.938323 2.642944 4.273027 5.938791 3.140858 4.946216 3.117584 6.661614 7.421449 7.151278 8.202114 6.557715 5.236398 7.286758 5.136347 2.109066 1.088004 1.786885 1.788262 0.000000 4.319175 5.285824 4.588188 3.396606 5.049431 2.462747 4.416752 6.092232 3.177983 5.158649 3.170712 6.547800 7.367682 6.939526 7.992405 6.249119 4.898217 6.928590 4.706699 1.497028 2.486313 2.712987 2.720996 3.411972 0.000000 5.020674 6.129126 5.554137 4.272289 6.088872 3.386135 5.447591 7.144566 4.156259 6.170498 4.031253 7.352007 8.235181 7.593522 8.629748 6.749214 5.370820 7.303375 4.863188 2.111372 2.677079 2.989776 2.455274 3.674837 1.089113 0.000000 5.010421 5.780430 4.851533 3.864745 5.021643 2.738327 4.151725 6.013415 2.940329 4.701996 2.643666 7.076659 7.793035 7.631707 8.686668 7.078405 5.767351 7.829002 5.727967 2.116642 2.758874 2.537340 3.140730 3.722163 1.088263 1.788878 0.000000 3.890811 4.826083 4.314910 3.204305 4.908282 2.655332 4.521951 5.899576 3.492880 5.335358 3.733675 5.990742 6.814656 6.317543 7.332934 5.646386 4.391157 6.306459 4.301693 2.109636 3.410124 3.717953 3.674354 4.204955 1.088284 1.788009 1.785535 0.000000 3.072176 4.278052 3.891526 2.482593 4.711523 2.008320 4.428983 5.777419 3.294151 5.376453 3.672612 5.497849 6.428067 5.727553 6.787186 4.911429 3.486064 5.559709 3.202305 1.028026 2.032123 2.935293 2.305457 2.385560 2.041708 2.358821 2.939917 2.357163 0.000000 3.406086 4.804009 5.062450 3.761438 6.194154 3.925952 6.261371 7.170211 5.305078 7.283351 5.795331 5.665782 6.724247 5.366288 6.284380 4.187340 2.922470 4.448499 1.785052 3.179378 3.817243 4.860667 3.635393 3.875169 3.840394 3.739358 4.886349 3.831585 2.155040 0.000000 4.193311 5.319054 6.259428 5.349087 7.596644 6.070727 8.107407 8.366244 7.463695 9.187161 8.169989 5.522532 6.561535 4.560212 5.089406 3.194609 2.887160 2.708021 1.747488 5.719595 6.680783 7.669679 6.562166 6.732129 6.048392 6.017990 7.105863 5.546161 4.757697 2.977469 0.000000 0.4607517 0.3010634 0.1917025 1 -1541.12089655 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= 3.14D-14 1.04D-09 XBig12= 1.58D+02 5.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.14D-14 1.04D-09 XBig12= 1.39D+01 5.33D-01. 93 vectors produced by pass 2 Test12= 3.14D-14 1.04D-09 XBig12= 4.33D-01 7.93D-02. 93 vectors produced by pass 3 Test12= 3.14D-14 1.04D-09 XBig12= 4.82D-03 7.25D-03. 93 vectors produced by pass 4 Test12= 3.14D-14 1.04D-09 XBig12= 4.75D-05 5.56D-04. 93 vectors produced by pass 5 Test12= 3.14D-14 1.04D-09 XBig12= 4.96D-07 6.46D-05. 92 vectors produced by pass 6 Test12= 3.14D-14 1.04D-09 XBig12= 4.21D-09 6.53D-06. 45 vectors produced by pass 7 Test12= 3.14D-14 1.04D-09 XBig12= 2.76D-11 4.91D-07. 5 vectors produced by pass 8 Test12= 3.14D-14 1.04D-09 XBig12= 1.84D-13 2.92D-08. 2 vectors produced by pass 9 Test12= 3.14D-14 1.04D-09 XBig12= 1.17D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 702 with 96 vectors. Isotropic polarizability for W= 0.000000 240.86 Bohr**3. 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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 1.10456 0.88456 0.23379 0.22104 0.16755 0.76859 0.52294 0.51936 0.43254 0.44367 0.06587 0.23695 0.34314 -0.27584 -0.09652 -0.17212 0.03982 0.00492 0.01562 0.00731 0.02338 0.02833 1.10445 0.88453 0.21538 0.24702 0.17318 0.76510 0.51080 0.53431 0.44801 0.41656 0.17166 0.09529 0.35257 -0.52104 -0.18136 0.06977 -0.04021 0.00498 0.00869 0.01344 0.02395 0.02835 1.10449 0.88450 0.24277 0.22141 0.16803 0.76868 0.52889 0.52068 0.43590 0.42042 0.08937 0.20386 0.33911 0.12532 -0.06172 0.18925 -0.00964 0.00496 0.01640 0.00724 0.02534 0.02678 1.10446 0.88454 0.21609 0.24350 0.17295 0.76183 0.51494 0.53486 0.44613 0.42817 0.19136 0.04582 0.34312 0.14269 -0.00546 0.32302 -0.02481 0.00507 0.00952 0.01482 0.02080 0.02636 1.10440 0.88466 0.23719 0.23455 0.16756 0.75498 0.53332 0.53013 0.43363 0.50098 0.17229 0.20806 0.34455 -0.00436 -0.01224 0.07223 0.03411 0.00380 0.00950 0.00518 0.01952 0.02045 1.10445 0.88464 0.23730 0.19546 0.19791 0.74971 0.53949 0.46751 0.49474 0.46249 0.20079 0.05956 0.38941 0.01862 -0.00067 -0.12566 -0.05620 0.00604 0.01253 0.01084 0.02975 0.02883 1.10446 0.88469 0.23573 0.23533 0.16254 0.75974 0.53330 0.52939 0.42095 0.44776 0.27276 0.14760 0.34199 0.09752 0.10728 -0.12886 0.00135 0.00380 0.00396 0.01150 0.02216 0.01700 0.26951 0.48977 0.00898 -0.02735 0.00629 0.01335 0.00551 1.10437 0.88470 0.22637 0.23915 0.17582 0.75152 0.51563 0.53208 0.44741 0.46166 0.15292 0.22487 0.37440 0.24116 -0.02454 0.14025 0.02738 0.00403 0.00922 0.00605 0.01829 0.01790 0.27079 0.48604 -0.00389 -0.05550 0.01508 0.00411 0.00545 0.27062 0.48752 0.03080 -0.01989 0.00853 0.01114 0.00617 1.10444 0.88464 0.23528 0.23937 0.16206 0.75924 0.53721 0.53196 0.42099 0.49032 0.16930 0.22614 0.33162 0.06252 0.01152 0.10159 0.03645 0.00382 0.00881 0.00665 0.01887 0.02135 0.26980 0.48942 0.00708 -0.03491 0.00642 0.01326 0.00530 1.10443 0.88470 0.23296 0.23794 0.16522 0.75784 0.52733 0.53310 0.42688 0.45258 0.17755 0.22976 0.35415 0.19208 0.00070 0.05017 0.00253 0.00379 0.00834 0.00576 0.01824 0.02135 0.27106 0.48699 0.00176 -0.05921 0.00741 0.01167 0.00552 1.10448 0.88467 0.23497 0.23451 0.16195 0.76091 0.53245 0.52763 0.41647 0.46277 0.27047 0.15026 0.34871 0.35768 -0.01385 -0.02938 0.03438 0.00384 0.00341 0.01130 0.02324 0.01642 1.10439 0.88482 0.22979 0.23279 0.17255 0.74867 0.52906 0.54901 0.44914 0.47952 0.19081 0.14553 0.38932 -0.23211 -0.31377 0.19701 -0.03241 0.00376 0.00954 0.00498 0.01831 0.02018 0.27199 0.47841 0.03022 -0.01819 0.01558 0.00421 0.00551 1.13310 0.85423 0.16286 0.17822 0.07204 0.68687 0.40907 0.42796 0.22194 0.26254 0.03028 0.10536 0.12333 0.07302 0.04750 0.10222 0.08482 0.01733 0.02907 0.02829 0.05404 0.05421 1.09541 0.89594 0.27520 0.25457 0.25513 0.85847 0.62989 0.60203 0.60436 0.68080 0.41364 0.37686 0.38396 -0.45776 0.00629 -0.09202 -0.06095 0.00929 0.00498 0.00953 0.00918 0.00526 1.10439 0.88482 0.22847 0.20789 0.19994 0.74063 0.53950 0.50219 0.48636 0.54245 0.32439 0.26311 0.23047 0.11776 -0.00622 0.00755 -0.03893 0.01230 0.00591 0.01624 0.00914 0.01121 0.27070 0.46658 0.00971 0.00652 0.01331 0.00492 0.00391 0.26971 0.46798 0.00305 -0.00128 0.00718 0.01093 0.00375 0.26928 0.46865 -0.01641 -0.00626 0.00459 0.00544 0.01175 1.10440 0.88480 0.23537 0.22493 0.17500 0.74344 0.55240 0.53319 0.44125 0.52637 0.34813 0.31166 0.15123 0.11804 0.01187 0.02626 -0.04440 0.01663 0.00710 0.01404 0.00897 0.00827 0.26970 0.46865 0.00665 0.00167 0.00685 0.01200 0.00304 0.27000 0.46559 -0.00862 0.00249 0.01334 0.00478 0.00375 0.26946 0.47129 -0.01454 -0.00069 0.00622 0.00778 0.00788 0.25977 0.38182 0.12610 0.22895 0.03051 0.00694 0.00761 0.77752 1.18742 0.89470 1.08791 0.98878 1.07127 -0.20714 -0.09209 -0.04800 -0.09691 1.54231 1.54559 1.54293 0.42827 0.42204 0.42719 0.37807 0.34719 0.37125 1.03149 0.91076 1.01791 0.45377 0.31925 0.49748 0.00217 0.00112 0.00461 0.00573 0.00447 0.77753 1.18740 0.89475 1.08803 0.99472 1.06165 -0.07707 -0.04421 -0.08255 -0.07938 1.54697 1.54069 1.54327 0.41936 0.43117 0.42655 0.33443 0.39697 0.36754 0.85299 1.07084 1.00759 0.23766 0.52046 0.47210 0.00255 0.00557 0.00042 0.00844 0.00322 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 0.480526 0.674565 -0.252035 -0.399784 -0.254483 0.092475 -0.211944 0.233955 -0.530655 0.277925 0.205117 -0.364160 0.243627 -0.387391 0.274791 -0.497277 0.219088 0.212267 -0.158313 0.239934 -0.389567 0.224358 0.238676 0.262963 -0.398945 0.231428 0.248671 0.252603 -0.041704 0.182952 0.090337 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 0.480526 0.674565 -0.252035 -0.399784 -0.020528 0.092475 0.065981 -0.325538 -0.120532 -0.112599 -0.285009 0.219088 -0.158313 0.198229 0.336430 0.333756 0.182952 0.090337 1.00000 322.107 21.429 271.231 -14.721 -4.013 129.237 288.750 15.350 258.037 -12.231 -3.906 143.234 -14.9176 -0.0016 0.0017 0.0022 6.6936 17.7579 38.4310 64.4394 105.7895 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 34.1324 60.3357 105.0373 113.2255 139.6467 152.4598 156.5087 174.7107 224.4200 229.6843 266.3443 280.8104 311.0737 322.3346 345.4743 356.0877 386.5683 414.3361 442.6577 464.9317 494.4238 548.3805 567.8545 594.8958 614.1445 650.0121 655.8850 722.1354 737.2374 739.5193 782.1971 803.3919 832.7142 848.8122 906.4537 937.1427 938.1019 962.5568 989.7872 1007.2845 1012.4333 1018.7273 1030.8798 1061.5633 1084.2766 1087.5948 1138.4057 1158.2764 1178.2924 1193.5755 1203.9659 1212.4847 1242.7839 1251.6122 1276.7167 1298.0401 1316.5919 1406.4857 1427.3580 1455.5133 1468.4997 1483.8503 1490.5286 1501.2183 1506.5443 1507.7620 1512.0297 1534.7626 1538.4440 1540.4263 1640.2527 1671.6854 1693.0638 1740.3332 3088.2248 3102.0612 3189.5383 3201.1315 3204.5810 3209.2486 3212.1814 3212.3600 3221.4736 3224.7947 3230.3391 3232.5421 3350.8031 13.6899 5.7569 3.7834 5.1227 3.1815 8.2853 4.2166 3.7950 2.5759 2.4220 3.5147 2.2237 2.9190 2.9267 1.6217 4.5810 12.1605 6.0123 5.9744 4.1194 3.1217 3.5738 5.5292 5.5761 6.1428 4.6729 4.3887 5.9028 4.4769 3.8614 1.6197 1.5354 3.5970 5.7335 7.7417 2.2930 1.8962 1.3909 5.3894 6.5134 1.3583 1.3501 2.2330 2.9819 1.2662 1.6766 2.0133 2.3405 1.5843 1.8779 1.5413 1.7682 3.8955 2.0884 1.6905 1.9993 2.7314 2.1602 2.0112 1.1993 1.2031 1.2049 1.2081 1.1095 1.8727 1.3857 2.0223 3.8210 1.0892 1.1192 8.6457 6.6611 7.7742 8.2756 1.0314 1.0311 1.1079 1.1087 1.1084 1.0878 1.0971 1.0983 1.0929 1.0932 1.0977 1.0978 1.0785 0.0094 0.0123 0.0246 0.0387 0.0366 0.1135 0.0609 0.0682 0.0764 0.0753 0.1469 0.1033 0.1664 0.1792 0.1140 0.3422 1.0707 0.6081 0.6897 0.5246 0.4496 0.6332 1.0505 1.1627 1.3651 1.1633 1.1124 1.8136 1.4336 1.2442 0.5839 0.5839 1.4696 2.4338 3.7478 1.1865 0.9832 0.7593 3.1108 3.8937 0.8203 0.8255 1.3982 1.9799 0.8770 1.1685 1.5373 1.8500 1.2960 1.5762 1.3164 1.5316 3.5449 1.9276 1.6235 1.9848 2.7896 2.5177 2.4142 1.4969 1.5286 1.5630 1.5813 1.4732 2.5043 1.8560 2.7240 5.3029 1.5188 1.5647 13.7049 10.9674 13.1296 14.7677 5.7958 5.8462 6.6406 6.6936 6.7065 6.6012 6.6698 6.6778 6.6828 6.6979 6.7491 6.7589 7.1343 0.2781 2.9806 0.3263 3.1970 2.7009 1.5429 8.4713 0.4969 1.1731 2.0444 2.9908 0.9695 0.6816 2.6505 1.8862 3.4487 2.8249 1.4727 2.9716 0.3403 6.7498 0.6635 19.3919 3.6611 5.3872 2.7709 7.1207 48.9917 18.7680 26.3836 0.7686 80.9904 1.6729 26.0512 383.9740 65.2747 31.1341 2.2850 149.5065 12.1088 1.5222 0.4448 21.2779 15.1767 9.2902 27.1276 4.0376 91.2690 29.6628 4.7412 7.8143 16.8820 236.5901 2.3891 4.1843 38.8015 123.4925 6.8201 79.6848 3.5851 8.8056 4.4316 16.1558 21.2398 8.5662 22.7585 0.6553 5.3633 41.1070 35.8454 104.6495 39.6506 13.0473 4.9611 3.0780 2.3110 1.6485 4.8445 1.0213 0.4249 0.0541 3.2284 1.8288 1.4668 6.3376 1.6957 564.5264 -0.01 -0.02 -0.08 -0.00 -0.02 -0.08 0.00 -0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 0.14 -0.03 -0.00 0.07 -0.01 0.02 0.22 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