Gaussian 16 GINC-IRENE6068 PENASFRA f_biphenylene ES64L-G16RevC.02 10-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 230.96430639999994 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29/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:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HFF/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:.8117,.6798,-.0616;.7845,2.0909,-.0463;-.7357,2.0534,-.0608;-.6788,.6407,-.0866;-1.9308,2.7151,-.0562;-1.7802,-.1546,-.1168;-3.091,1.8956,-.0792;-2.0195,3.7944,-.0366;-3.0293,.5143,-.1071;-4.0652,2.3714,-.0762;-3.9511,-.0571,-.1248;1.9455,2.8138,-.0363;1.9839,3.8965,-.0284;3.1358,2.0434,-.0415;4.0886,2.5617,-.038;3.1325,.6561,-.0516;1.931,-.1033,-.0578;4.0852,.1365,-.0565;1.8152,-1.6922,-.0083;-1.6174,-1.5916,-.1441;-1.9627,-2.226,1.1375;-3.0346,-2.1409,1.3469;-1.6857,-3.2803,1.0938;-1.396,-1.7452,1.9341;-2.2781,-2.2329,-1.2873;-1.9758,-3.2812,-1.3222;-3.3686,-2.1796,-1.208;-1.9586,-1.7396,-2.2058;-.1744,-1.8104,-.3923;.63,-1.9875,-.7501;1.5751,-2.2414,1.2404;2.7226,-2.4204,-.7453; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_biphenylene.log nprocshared=128 mem=30GB chk=f_biphenylene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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 f_biphenylene Add virtual bond connecting atoms H30 and H29 Dist= 1.70D+00. Add virtual bond connecting atoms H29 and N20 Dist= 2.80D+00. Add virtual bond connecting atoms H30 and B19 Dist= 2.70D+00. The following ModRedundant input section has been read: B 19 30 F B 29 30 F B 20 29 F 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 R34 R35 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 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4114 1.4913 1.366 1.5207 1.3677 1.4141 1.366 1.3588 1.4206 1.0831 1.417 1.4464 1.383 1.0842 1.0846 1.0834 1.4179 1.0847 1.3873 1.4214 1.0852 1.5939 1.4291 1.385 1.3772 1.4712 1.4679 1.4805 1.0955 1.091 1.0894 1.0916 1.0947 1.0904 0.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 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 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.4062 126.0824 143.5103 89.6902 120.805 149.5022 89.1143 149.6125 121.2729 90.7861 145.6739 123.5398 115.79 123.6639 120.5461 115.984 119.3865 124.6271 122.6877 118.7292 118.5831 120.7228 120.0285 119.2484 123.939 115.1765 120.8842 118.5397 122.7752 118.6851 122.4338 118.4725 119.0936 112.724 120.8034 126.4319 104.4831 115.8409 117.5561 104.0206 99.1701 112.7671 112.677 113.4624 105.0507 112.6097 108.1249 104.0944 111.2646 108.7999 108.9418 109.3352 109.5733 108.8864 108.655 111.7589 109.0545 108.9596 109.0509 109.3206 119.692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 20 20 29 29 30 30 1 1 -1 -2 185.9545 estimate D2E/DX2|estimate D2E/DX2 193.1455 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 D85 D86 D87 D88 D89 D90 D91 D92 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 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 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 17 17 19 19 19 20 20 20 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 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 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 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.4141 -179.1656 -179.891 0.5293 -0.4454 179.761 179.9693 0.1756 -0.6831 177.1403 178.8038 -3.3728 -0.4367 179.3032 178.8519 -1.4081 179.7475 -0.0389 0.5757 -179.2107 0.4134 -179.7262 -179.4327 0.4277 -179.7166 0.2948 -0.0208 179.9906 179.1066 -0.3642 -0.6459 179.8833 -0.1142 179.9781 179.8748 -0.0329 0.4935 -179.7004 179.9331 -0.2608 106.9273 -123.6103 -10.5557 -72.4946 56.9678 170.0224 -0.1282 -179.9358 179.7797 -0.028 179.7591 -0.2028 -0.0344 -179.9963 0.0083 179.9185 -179.9535 -0.0432 0.4096 -177.2666 -179.5001 2.8237 33.8599 -79.9134 142.5497 -148.6356 97.5911 -39.9458 -73.2018 48.7026 165.0839 67.3876 -172.0956 -53.5183 -62.5118 58.005 176.5823 -176.961 -56.4442 62.1331 171.0282 -68.7084 52.272 -59.4753 60.7881 -178.2315 57.3976 177.661 -61.3587 66.9231 -56.4549 -175.3527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00273 0.00542 0.00803 0.00953 0.01249 0.01378 0.01603 0.01642 0.01787 0.01916 0.01976 0.02001 0.02040 0.02077 0.02091 0.02110 0.02238 0.02283 0.02563 0.02818 0.03642 0.03829 0.04627 0.05845 0.05884 0.06141 0.06176 0.06467 0.07615 0.08682 0.10443 0.14668 0.15917 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16022 0.16030 0.16139 0.16290 0.16864 0.17966 0.18700 0.22171 0.22185 0.23555 0.23629 0.24106 0.24611 0.24809 0.25203 0.28320 0.31211 0.34179 0.34280 0.34640 0.34691 0.34770 0.34810 0.34909 0.35373 0.35401 0.35437 0.35445 0.35495 0.35583 0.35622 0.36466 0.38313 0.38813 0.40410 0.40526 0.42033 0.42891 0.46384 0.46903 0.47168 0.48184 0.48887 0.49861 0.50464 0.51217 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -6.84664235e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D85 D86 D87 D88 D89 D90 D91 D92 2.66621 2.81617 2.58042 2.87510 2.58493 2.67186 2.58169 2.56769 2.68406 2.04676 2.67745 2.73356 2.61398 2.04881 2.04940 2.04743 2.67957 2.04974 2.62204 2.68555 2.05070 3.01073 2.70053 2.61646 2.60108 2.78184 2.77459 2.79774 2.07041 2.06152 2.05831 2.06267 2.06863 2.06028 1.69703 1.57907 2.20188 2.50220 1.56440 2.10731 2.61143 1.55509 2.61175 2.11633 1.58456 2.54116 2.15744 2.02037 2.15867 2.10414 2.02313 2.08412 2.17579 2.14175 2.07221 2.06923 2.10731 2.09522 2.08065 2.16336 2.01032 2.10949 2.06864 2.14330 2.07124 2.13587 2.06814 2.07917 1.96764 2.10313 2.21173 1.81688 2.02246 2.05341 1.81385 1.73520 1.96886 1.95958 1.98383 1.84096 1.96239 1.87908 1.82518 1.93857 1.89961 1.90189 1.91041 1.91342 1.89946 1.89560 1.95235 1.90431 1.89949 1.90343 1.90809 2.12287 3.18171 3.27265 0.00726 -3.12686 -3.14130 0.00777 -0.00781 3.14114 -3.13998 0.00897 -0.01008 3.09454 3.11984 -0.05873 -0.00765 3.12845 3.12123 -0.02585 3.13705 -0.00056 0.01024 -3.12736 0.00724 -3.13934 -3.13110 0.00550 -3.13458 0.00678 0.00059 -3.14123 3.12238 -0.00103 -0.01038 -3.13379 -0.00100 3.14103 3.14081 -0.00034 0.00966 -3.13515 3.13200 -0.01282 1.78718 -2.24388 -0.25451 -1.33453 0.91759 2.90697 -0.00429 3.14049 3.13686 -0.00154 3.13726 -0.00295 -0.00048 -3.14069 0.00005 3.13935 -3.14016 -0.00086 0.00609 -3.09575 -3.13320 0.04814 0.61926 -1.36049 2.51802 -2.56488 1.73856 -0.66613 -1.31951 0.80509 2.83814 1.16399 -3.01475 -0.94567 -1.09926 1.00518 3.07427 -3.10044 -0.99600 1.07309 2.97807 -1.20827 0.90513 -1.05442 1.04242 -3.12736 0.97929 3.07613 -1.09365 1.22292 -0.89620 -2.98300 -0.00004 -0.00008 -0.00012 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00008 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00661 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00207 0.00005 0.00005 -0.00009 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 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2.67186 2.58169 2.56770 2.68406 2.04676 2.67745 2.73356 2.61398 2.04881 2.04940 2.04743 2.67957 2.04974 2.62204 2.68555 2.05070 3.01072 2.70053 2.61647 2.60106 2.78185 2.77459 2.79774 2.07042 2.06152 2.05830 2.06267 2.06863 2.06028 1.69703 1.57907 2.20187 2.50221 1.56440 2.10732 2.61142 1.55509 2.61176 2.11633 1.58457 2.54116 2.15744 2.02038 2.15867 2.10414 2.02312 2.08413 2.17578 2.14175 2.07221 2.06923 2.10731 2.09521 2.08066 2.16336 2.01032 2.10950 2.06865 2.14330 2.07124 2.13587 2.06814 2.07917 1.96765 2.10313 2.21173 1.81688 2.02244 2.05342 1.81385 1.73522 1.96886 1.95959 1.98381 1.84099 1.96237 1.87912 1.82514 1.93856 1.89961 1.90189 1.91041 1.91342 1.89947 1.89561 1.95235 1.90431 1.89949 1.90343 1.90809 2.12288 3.18172 3.27272 0.00729 -3.12685 -3.14123 0.00781 -0.00785 3.14106 -3.14007 0.00884 -0.01013 3.09449 3.11986 -0.05871 -0.00769 3.12846 3.12125 -0.02578 3.13705 -0.00056 0.01018 -3.12743 0.00728 -3.13927 -3.13110 0.00553 -3.13465 0.00673 0.00058 -3.14122 3.12240 -0.00103 -0.01041 -3.13384 -0.00101 3.14103 3.14078 -0.00037 0.00967 -3.13512 3.13203 -0.01276 1.78739 -2.24369 -0.25436 -1.33434 0.91776 2.90710 -0.00428 3.14048 3.13687 -0.00156 3.13725 -0.00297 -0.00050 -3.14072 0.00006 3.13937 -3.14016 -0.00086 0.00611 -3.09573 -3.13318 0.04816 0.61930 -1.36044 2.51808 -2.56484 1.73860 -0.66607 -1.31951 0.80507 2.83812 1.16418 -3.01457 -0.94547 -1.09905 1.00539 3.07449 -3.10019 -0.99575 1.07335 2.97808 -1.20826 0.90515 -1.05441 1.04243 -3.12735 0.97931 3.07615 -1.09363 1.22276 -0.89642 -2.98319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000903 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676564e-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 R34 R35 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 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4109 1.4903 1.3655 1.5214 1.3679 1.4139 1.3662 1.3588 1.4203 1.0831 1.4168 1.4465 1.3833 1.0842 1.0845 1.0835 1.418 1.0847 1.3875 1.4211 1.0852 1.5932 1.4291 1.3846 1.3764 1.4721 1.4683 1.4805 1.0956 1.0909 1.0892 1.0915 1.0947 1.0903 0.898 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0043|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0066|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0021 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 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 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.474 126.1585 143.3656 89.6336 120.7399 149.6237 89.1003 149.6423 121.2569 90.7889 145.598 123.6121 115.7588 123.6829 120.5583 115.9165 119.411 124.6634 122.7131 118.7287 118.5582 120.74 120.0471 119.2126 123.9515 115.183 120.8651 118.5244 122.802 118.6735 122.3765 118.4957 119.1277 112.7377 120.5006 126.7228 104.0997 115.8784 117.6515 103.9259 99.4199 112.8072 112.2755 113.6651 105.4794 112.4366 107.6633 104.5753 111.0719 108.8398 108.9701 109.4586 109.6309 108.8311 108.6102 111.8615 109.1087 108.8329 109.0584 109.3256 121.6316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A62 20 29 30 1 -1 182.2983 -DE/DX|=|0.0003 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 D85 D86 D87 D88 D89 D90 D91 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 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 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 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 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 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 0.4158 -179.1557 -179.9833 0.4452 -0.4475 179.974 -179.9075 0.514 -0.5775 177.3039 178.7538 -3.3649 -0.4383 179.2471 178.8334 -1.4813 179.7395 -0.0319 0.5869 -179.1845 0.415 -179.871 -179.399 0.315 -179.5982 0.3887 0.0338 -179.9793 178.8994 -0.0588 -0.5945 -179.5527 -0.0574 179.9679 179.9553 -0.0194 0.5535 -179.6309 179.4501 -0.7343 102.3976 -128.5651 -14.5822 -76.4631 52.5741 166.557 -0.2459 179.937 179.7288 -0.0883 179.7516 -0.1691 -0.0275 -179.9482 0.0028 179.8716 -179.9178 -0.049 0.3488 -177.3737 -179.5192 2.7583 35.481 -77.9501 144.2717 -146.9569 99.6119 -38.1663 -75.6025 46.1283 162.6134 66.6918 -172.7326 -54.1827 -62.9829 57.5927 176.1427 -177.642 -57.0665 61.4835 170.6308 -69.229 51.8603 -60.4138 59.7264 -179.1843 56.1091 176.2493 -62.6614 70.0681 -51.3485 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 32 32 32 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 0 230.96430639999994 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 F 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 32 F 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 F 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|32 F 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 1.10445 0.88449 0.22486 0.23951 0.17258 0.76423 0.51086 0.53154 0.44444 0.41885 0.16261 0.15609 0.35628 -0.17413 -0.18497 -0.14605 -0.00998 0.00493 0.01219 0.01052 0.03427 0.02008 1.10448 0.88455 0.22058 0.23845 0.17251 0.76264 0.50783 0.53548 0.44491 0.44083 0.09553 0.15465 0.35558 0.01424 -0.12308 0.17457 -0.03123 0.00484 0.01234 0.01019 0.03195 0.01973 1.10451 0.88452 0.22617 0.23458 0.16819 0.76545 0.51584 0.53147 0.43523 0.44030 0.11493 0.15006 0.34348 0.10826 -0.14338 0.35675 -0.01958 0.00484 0.01404 0.00926 0.03200 0.01976 1.10443 0.88443 0.22976 0.24095 0.16951 0.76476 0.52088 0.53378 0.43812 0.42383 0.12962 0.15660 0.33899 -0.36889 0.02460 0.07766 0.00887 0.00514 0.01419 0.01052 0.02768 0.02122 1.10441 0.88469 0.23347 0.23358 0.17080 0.75210 0.53155 0.52283 0.43888 0.51018 0.16810 0.24442 0.36382 0.07268 0.00979 0.11267 0.04238 0.00379 0.01058 0.00436 0.02234 0.01762 1.10442 0.88466 0.24394 0.20128 0.18804 0.74929 0.54660 0.48064 0.47156 0.42457 0.20556 -0.03112 0.38598 -0.03722 0.10823 0.14737 -0.03917 0.00542 0.01217 0.01137 0.03215 0.03210 1.10444 0.88474 0.23030 0.23518 0.16796 0.75612 0.52417 0.52729 0.43074 0.43947 0.23539 0.17234 0.36480 0.09202 0.02943 -0.10997 0.00014 0.00380 0.00502 0.01022 0.01822 0.02040 0.27093 0.49449 0.02465 -0.02456 0.00423 0.01491 0.00583 1.10440 0.88471 0.22825 0.23651 0.17309 0.75248 0.51881 0.52985 0.44038 0.47238 0.22298 0.17246 0.37770 0.22294 0.08868 -0.00675 0.03561 0.00391 0.00624 0.00911 0.01487 0.02197 0.27210 0.49154 0.01778 -0.05053 0.01257 0.00610 0.00592 0.27162 0.49012 0.04003 -0.02134 0.01197 0.00710 0.00615 1.10442 0.88469 0.23387 0.23375 0.16932 0.75355 0.53300 0.52229 0.43552 0.49792 0.16923 0.25340 0.36092 0.11269 0.05348 0.14998 0.04577 0.00377 0.01101 0.00435 0.02290 0.01727 0.27123 0.49478 0.02604 -0.03246 0.00422 0.01487 0.00584 1.10444 0.88474 0.22884 0.23671 0.16816 0.75577 0.52117 0.52981 0.43098 0.44334 0.22389 0.17393 0.37296 0.19787 0.07097 -0.05211 0.00868 0.00375 0.00519 0.00930 0.01737 0.02147 0.27240 0.49288 0.02455 -0.03938 0.01214 0.00639 0.00593 1.10447 0.88472 0.23063 0.23530 0.16530 0.75666 0.52536 0.52922 0.42408 0.47362 0.25934 0.17541 0.36237 -0.35379 -0.02541 -0.10453 0.01196 0.00376 0.00519 0.00917 0.01932 0.02141 1.10442 0.88468 0.22902 0.24584 0.16110 0.75486 0.52718 0.55929 0.41813 0.50186 0.18081 0.18402 0.36538 -0.10903 -0.15448 0.46442 0.04420 0.00353 0.01019 0.00604 0.01813 0.01903 0.27244 0.49065 0.02440 -0.05438 0.01214 0.00653 0.00571 1.13270 0.85463 0.11424 0.18924 0.13852 0.63740 0.28244 0.39958 0.29830 0.13895 0.08065 0.08777 0.07805 0.05967 -0.00630 0.04522 0.00499 0.06755 0.06362 0.06327 0.06390 0.03999 1.09545 0.89590 0.30442 0.23698 0.23912 0.84612 0.67176 0.56325 0.56766 0.77022 0.58271 0.33885 0.36040 -0.35856 -0.05582 -0.08014 -0.07338 0.00837 0.00645 0.00865 0.00702 0.00487 1.10438 0.88484 0.22571 0.22101 0.18949 0.74030 0.53291 0.52336 0.46610 0.49476 0.33293 0.31699 0.18762 0.12385 0.01421 0.04336 -0.04096 0.01520 0.01429 0.01211 0.01415 0.00488 0.27178 0.47685 0.03529 -0.00167 0.01258 0.00448 0.00403 0.27197 0.47642 0.02706 -0.00608 0.00535 0.01286 0.00323 0.27159 0.47075 0.00507 0.00935 0.00776 0.00597 0.00781 1.10436 0.88488 0.21516 0.21947 0.20272 0.73677 0.51335 0.52071 0.48937 0.50921 0.28587 0.31443 0.23715 0.09128 -0.01016 0.02045 -0.03496 0.01520 0.01042 0.01183 0.01697 0.00633 0.27181 0.47486 0.03052 0.00638 0.00503 0.01248 0.00382 0.27210 0.47533 0.04637 0.00766 0.01298 0.00452 0.00386 0.27162 0.47512 0.01236 -0.00659 0.00476 0.00598 0.01060 0.19936 0.39283 0.21930 0.08003 0.03921 0.00180 0.00390 0.27197 0.59418 0.13783 -0.10458 0.00971 0.00166 0.00452 1.07783 0.91682 0.40673 0.40589 0.36838 1.07233 0.80543 0.80660 0.75507 0.89365 0.63276 0.60620 0.49412 -0.18607 0.01620 0.02665 0.01641 0.00131 0.00071 0.00105 0.00017 0.00017 1.07784 0.91684 0.38286 0.39957 0.39819 1.07404 0.77333 0.79906 0.79726 0.88555 0.55034 0.58079 0.58331 -0.17368 0.00568 0.02191 0.03312 0.00045 0.00090 0.00062 0.00063 0.00094 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 32 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H F F 0.462357 -0.031555 -0.296665 0.243328 -0.455058 -0.127853 -0.142229 0.209514 -0.510571 0.244510 0.194339 -0.573124 0.215478 -0.357253 0.225082 0.286449 -0.418610 0.242523 0.165614 0.059707 -0.421495 0.196662 0.209186 0.221701 -0.360788 0.195083 0.177173 0.226155 0.063568 0.084715 -0.118413 -0.109529 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.381259 -0.364018 -0.349352 -0.326464 -0.284190 0.000970 0.012348 0.035019 0.044212 0.049855 1.070037 1.167228 1.705747 1.314119 1.256955 1.239237 1.295906 0.142807 0.121393 0.134002 8.179773249682D+02 -7.0108 1.5652 -0.7226 7.2197 -95.9417 -97.7349 -109.7791 16.7198 1.6368 2.0171 5.2102 3.4170 -8.6272 16.7198 1.6368 2.0171 -28.3231 1.4107 12.1649 -40.1746 13.1828 7.3935 -7.6516 -23.4522 1.2698 -3.0425 -2789.2570 -2149.8683 -334.2133 25.6338 -6.1724 35.4307 20.8566 -39.8364 18.3226 -853.3306 -607.8413 -472.4506 -3.6622 -2.7635 0.0304 0 -821.1666034 3.258E-9 0.001264 3.8736618,2.5404495,-6.4141113,12.4307922,1.2169407,1.4996308 C01 [X(C14H14B1F2N1)] -2.7582769 0.6158118 -0.2843068 0.000000935 0.000000029 -0.000001255 -0.000001277 -0.000000842 -0.000005169 0.000001297 0.000000438 0.000004559 -0.000001006 -0.000000902 -0.000000899 -0.000002930 -0.000001502 -0.000003752 0.000002662 0.000004014 -0.000002621 -0.000000251 0.000000420 -0.000005408 -0.000000494 -0.000000301 -0.000004192 -0.000000170 0.000000040 -0.000004471 -0.000000572 -0.000001239 -0.000005573 0.000000438 -0.000001478 -0.000003470 -0.000000562 0.000001813 0.000001287 -0.000001999 0.000000539 0.000000023 -0.000000505 0.000001113 0.000002560 -0.000000485 0.000000579 0.000003423 -0.000000168 0.000001514 0.000002489 -0.000000423 0.000000380 0.000008293 0.000000412 0.000001838 0.000005035 0.003552450 0.000833523 0.002429668 0.006494288 -0.001048753 -0.001470946 -0.000001070 -0.000001146 -0.000000171 -0.000002102 0.000000194 -0.000001656 0.000000044 0.000000876 0.000000283 -0.000003976 0.000002188 0.000000261 0.000002700 0.000002753 0.000003357 0.000001951 -0.000001645 -0.000000699 0.000001077 -0.000002292 -0.000002521 0.000002027 -0.000002520 -0.000001618 -0.008269607 0.001345113 0.002135391 -0.001769900 -0.001138797 -0.003095285 -0.000000024 0.000002244 0.000005392 -0.000002760 0.000001812 0.000007687 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29/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:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HFF/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:.8113,.6819,-.0578;.7847,2.0923,-.032;-.7359,2.0545,-.0662;-.6778,.6423,-.1021;-1.9317,2.7151,-.071;-1.7772,-.1548,-.1496;-3.0901,1.8944,-.1133;-2.022,3.7942,-.0448;-3.0268,.5131,-.1488;-4.065,2.3688,-.1184;-3.9479,-.0584,-.1792;1.9469,2.8131,-.0018;1.9872,3.8956,.0148;3.136,2.0406,.0019;4.0894,2.5575,.0212;3.1312,.6533,-.0198;1.9285,-.1032,-.0475;4.0831,.1322,-.0175;1.8008,-1.691,-.0155;-1.6123,-1.5917,-.1738;-1.8773,-2.2059,1.1376;-2.9327,-2.1051,1.4137;-1.6131,-3.2633,1.0911;-1.2547,-1.7207,1.8881;-2.3476,-2.2511,-1.2602;-2.0373,-3.2965,-1.3065;-3.4302,-2.2104,-1.1031;-2.1015,-1.7646,-2.2044;-.1857,-1.8204,-.497;.644,-1.9633,-.8092;1.4989,-2.2482,1.2155;2.7327,-2.4211,-.7175; Gaussian 16 GINC-IRENE6068 PENASFRA f_biphenylene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29/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:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHH0HFF/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:.8113,.6819,-.0578;.7847,2.0923,-.032;-.7359,2.0545,-.0662;-.6778,.6423,-.1021;-1.9317,2.7151,-.071;-1.7772,-.1548,-.1496;-3.0901,1.8944,-.1133;-2.022,3.7942,-.0448;-3.0268,.5131,-.1488;-4.065,2.3688,-.1184;-3.9479,-.0584,-.1792;1.9469,2.8131,-.0018;1.9872,3.8956,.0148;3.136,2.0406,.0019;4.0894,2.5575,.0212;3.1312,.6533,-.0198;1.9285,-.1032,-.0475;4.0831,.1322,-.0175;1.8008,-1.691,-.0155;-1.6123,-1.5917,-.1738;-1.8773,-2.2059,1.1376;-2.9327,-2.1051,1.4137;-1.6131,-3.2633,1.0911;-1.2547,-1.7207,1.8881;-2.3476,-2.2511,-1.2602;-2.0373,-3.2965,-1.3065;-3.4302,-2.2104,-1.1031;-2.1015,-1.7646,-2.2044;-.1857,-1.8204,-.497;.644,-1.9633,-.8092;1.4989,-2.2482,1.2155;2.7327,-2.4211,-.7175; f_biphenylene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4109 1.4903 1.3655 1.5214 1.3679 1.4139 1.3662 1.3588 1.4203 1.0831 1.4168 1.4465 1.3833 1.0842 1.0845 1.0835 1.418 1.0847 1.3875 1.4211 1.0852 1.5932 1.4291 1.3846 1.3764 1.4721 1.4683 1.4805 1.0956 1.0909 1.0892 1.0915 1.0947 1.0903 0.898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 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 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.474 126.1585 143.3656 89.6336 120.7399 149.6237 89.1003 149.6423 121.2569 90.7889 145.598 123.6121 115.7588 123.6829 120.5583 115.9165 119.411 124.6634 122.7131 118.7287 118.5582 120.74 120.0471 119.2126 123.9515 115.183 120.8651 118.5244 122.802 118.6735 122.3765 118.4957 119.1277 112.7377 120.5006 126.7228 104.0997 115.8784 117.6515 103.9259 99.4199 112.8072 112.2755 113.6651 105.4794 112.4366 107.6633 104.5753 111.0719 108.8398 108.9701 109.4586 109.6309 108.8311 108.6102 111.8615 109.1087 108.8329 109.0584 109.3256 121.6316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 20 20 29 29 30 30 1 1 -1 -2 182.2983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.5091 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 D85 D86 D87 D88 D89 D90 D91 D92 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 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 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 17 17 19 19 19 20 20 20 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 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 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 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.4158 -179.1557 -179.9833 0.4452 -0.4475 179.974 -179.9075 0.514 -0.5775 177.3039 178.7538 -3.3649 -0.4383 179.2471 178.8334 -1.4813 179.7395 -0.0319 0.5869 -179.1845 0.415 -179.871 -179.399 0.315 -179.5982 0.3887 0.0338 -179.9793 178.8994 -0.0588 -0.5945 -179.5527 -0.0574 179.9679 179.9553 -0.0194 0.5535 -179.6309 179.4501 -0.7343 102.3976 -128.5651 -14.5822 -76.4631 52.5741 166.557 -0.2459 179.937 179.7288 -0.0883 179.7516 -0.1691 -0.0275 -179.9482 0.0028 179.8716 -179.9178 -0.049 0.3488 -177.3737 -179.5192 2.7583 35.481 -77.9501 144.2717 -146.9569 99.6119 -38.1663 -75.6025 46.1283 162.6134 66.6918 -172.7326 -54.1827 -62.9829 57.5927 176.1427 -177.642 -57.0665 61.4835 170.6308 -69.229 51.8603 -60.4138 59.7264 -179.1843 56.1091 176.2493 -62.6614 70.0681 -51.3485 -170.9132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00209 0.00253 0.00262 0.00323 0.00417 0.00913 0.01012 0.01327 0.01436 0.01620 0.01773 0.01900 0.01923 0.02025 0.02108 0.02429 0.02462 0.02615 0.02769 0.02823 0.02908 0.03085 0.03387 0.03782 0.04724 0.04774 0.04785 0.04845 0.05429 0.07664 0.08906 0.10411 0.10794 0.10898 0.11526 0.11930 0.12198 0.12315 0.12369 0.12860 0.13005 0.13449 0.13565 0.14356 0.15864 0.17044 0.17461 0.17546 0.18060 0.18344 0.18885 0.18987 0.19366 0.19499 0.21377 0.23700 0.24740 0.26560 0.28903 0.29829 0.31270 0.32507 0.33002 0.33584 0.33980 0.34443 0.34546 0.34842 0.35483 0.35530 0.35843 0.36102 0.36175 0.36300 0.36378 0.36473 0.36623 0.37250 0.38665 0.39818 0.45790 0.46771 0.48318 0.49862 0.51618 0.52151 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 70.43 degrees. 1 2 1 0.00031839 0.00000006 0.00000000 0.00000004 0.00000000 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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D85 D86 D87 D88 D89 D90 D91 D92 2.66621 2.81617 2.58042 2.87510 2.58493 2.67186 2.58169 2.56769 2.68406 2.04676 2.67745 2.73356 2.61398 2.04881 2.04940 2.04743 2.67957 2.04974 2.62204 2.68555 2.05070 3.01073 2.70053 2.61646 2.60108 2.78184 2.77459 2.79774 2.07041 2.06152 2.05831 2.06267 2.06863 2.06028 1.69703 1.57907 2.20188 2.50220 1.56440 2.10731 2.61143 1.55509 2.61175 2.11633 1.58456 2.54116 2.15744 2.02037 2.15867 2.10414 2.02313 2.08412 2.17579 2.14175 2.07221 2.06923 2.10731 2.09522 2.08065 2.16336 2.01032 2.10949 2.06864 2.14330 2.07124 2.13587 2.06814 2.07917 1.96764 2.10313 2.21173 1.81688 2.02246 2.05341 1.81385 1.73520 1.96886 1.95958 1.98383 1.84096 1.96239 1.87908 1.82518 1.93857 1.89961 1.90189 1.91041 1.91342 1.89946 1.89560 1.95235 1.90431 1.89949 1.90343 1.90809 2.12287 3.18171 3.27265 0.00726 -3.12686 -3.14130 0.00777 -0.00781 3.14114 -3.13998 0.00897 -0.01008 3.09454 3.11984 -0.05873 -0.00765 3.12845 3.12123 -0.02585 3.13705 -0.00056 0.01024 -3.12736 0.00724 -3.13934 -3.13110 0.00550 -3.13458 0.00678 0.00059 -3.14123 3.12238 -0.00103 -0.01038 -3.13379 -0.00100 3.14103 3.14081 -0.00034 0.00966 -3.13515 3.13200 -0.01282 1.78718 -2.24388 -0.25451 -1.33453 0.91759 2.90697 -0.00429 3.14049 3.13686 -0.00154 3.13726 -0.00295 -0.00048 -3.14069 0.00005 3.13935 -3.14016 -0.00086 0.00609 -3.09575 -3.13320 0.04814 0.61926 -1.36049 2.51802 -2.56488 1.73856 -0.66613 -1.31951 0.80509 2.83814 1.16399 -3.01475 -0.94567 -1.09926 1.00518 3.07427 -3.10044 -0.99600 1.07309 2.97807 -1.20827 0.90513 -1.05442 1.04242 -3.12736 0.97929 3.07613 -1.09365 1.22292 -0.89620 -2.98300 -0.00004 -0.00008 -0.00012 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00008 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00661 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00207 0.00005 0.00005 -0.00009 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00015 0.00013 -0.00008 0.00004 -0.00002 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0.00037 0.00036 0.00039 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00009 0.00010 0.00009 -0.00034 -0.00044 -0.00043 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00002 0.00011 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00023 -0.00004 0.00002 0.00004 -0.00002 0.00014 0.00007 -0.00005 -0.00011 -0.00018 -0.00024 -0.00009 -0.00010 0.00007 0.00006 -0.00005 0.00002 0.00007 0.00013 0.00001 -0.00000 -0.00012 -0.00013 0.00004 0.00009 0.00000 0.00005 -0.00008 -0.00008 0.00000 0.00000 0.00001 -0.00004 -0.00006 -0.00011 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00006 0.00009 0.00011 0.00045 0.00041 0.00030 0.00039 0.00035 0.00024 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00004 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00004 -0.00004 0.00001 -0.00002 -0.00006 -0.00001 -0.00003 0.00005 0.00000 0.00001 0.00029 0.00028 0.00031 0.00034 0.00033 0.00036 0.00037 0.00036 0.00039 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00009 0.00010 0.00009 -0.00034 -0.00044 -0.00043 2.66621 2.81619 2.58042 2.87508 2.58493 2.67187 2.58169 2.56769 2.68406 2.04676 2.67745 2.73358 2.61397 2.04881 2.04940 2.04743 2.67957 2.04974 2.62204 2.68555 2.05070 3.01072 2.70053 2.61646 2.60106 2.78183 2.77459 2.79774 2.07042 2.06152 2.05830 2.06267 2.06863 2.06028 1.69703 1.57907 2.20187 2.50222 1.56441 2.10732 2.61141 1.55510 2.61173 2.11635 1.58455 2.54120 2.15741 2.02038 2.15866 2.10415 2.02313 2.08415 2.17574 2.14174 2.07221 2.06924 2.10732 2.09520 2.08066 2.16335 2.01032 2.10951 2.06865 2.14330 2.07124 2.13588 2.06813 2.07917 1.96765 2.10313 2.21173 1.81686 2.02243 2.05344 1.81383 1.73522 1.96886 1.95961 1.98379 1.84096 1.96237 1.87919 1.82511 1.93856 1.89961 1.90189 1.91041 1.91341 1.89948 1.89561 1.95235 1.90432 1.89949 1.90342 1.90808 2.12310 3.18166 3.27267 0.00730 -3.12688 -3.14116 0.00784 -0.00786 3.14103 -3.14015 0.00873 -0.01017 3.09443 3.11991 -0.05867 -0.00770 3.12847 3.12130 -0.02572 3.13705 -0.00056 0.01012 -3.12749 0.00729 -3.13926 -3.13110 0.00554 -3.13466 0.00671 0.00059 -3.14123 3.12240 -0.00106 -0.01044 -3.13390 -0.00103 3.14101 3.14078 -0.00036 0.00969 -3.13509 3.13208 -0.01270 1.78762 -2.24347 -0.25421 -1.33414 0.91795 2.90721 -0.00428 3.14048 3.13687 -0.00156 3.13725 -0.00299 -0.00050 -3.14074 0.00007 3.13939 -3.14017 -0.00084 0.00613 -3.09570 -3.13318 0.04818 0.61922 -1.36048 2.51800 -2.56494 1.73855 -0.66616 -1.31946 0.80509 2.83815 1.16428 -3.01447 -0.94536 -1.09891 1.00551 3.07463 -3.10007 -0.99564 1.07348 2.97809 -1.20825 0.90516 -1.05441 1.04244 -3.12735 0.97938 3.07623 -1.09355 1.22258 -0.89664 -2.98342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001755 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.824019e-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 R34 R35 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 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4109 1.4903 1.3655 1.5214 1.3679 1.4139 1.3662 1.3588 1.4203 1.0831 1.4168 1.4465 1.3833 1.0842 1.0845 1.0835 1.418 1.0847 1.3875 1.4211 1.0852 1.5932 1.4291 1.3846 1.3764 1.4721 1.4683 1.4805 1.0956 1.0909 1.0892 1.0915 1.0947 1.0903 0.898 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0043|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0066|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0021 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 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 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.474 126.1585 143.3656 89.6336 120.7399 149.6237 89.1003 149.6423 121.2569 90.7889 145.598 123.6121 115.7588 123.6829 120.5583 115.9165 119.411 124.6634 122.7131 118.7287 118.5582 120.74 120.0471 119.2126 123.9515 115.183 120.8651 118.5244 122.802 118.6735 122.3765 118.4957 119.1277 112.7377 120.5006 126.7228 104.0997 115.8784 117.6515 103.9259 99.4199 112.8072 112.2755 113.6651 105.4794 112.4366 107.6633 104.5753 111.0719 108.8398 108.9701 109.4586 109.6309 108.8311 108.6102 111.8615 109.1087 108.8329 109.0584 109.3256 121.6316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A62 20 29 30 1 -1 182.2983 -DE/DX|=|0.0003 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 D85 D86 D87 D88 D89 D90 D91 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 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 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 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 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 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 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 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 0.4158 -179.1557 -179.9833 0.4452 -0.4475 179.974 -179.9075 0.514 -0.5775 177.3039 178.7538 -3.3649 -0.4383 179.2471 178.8334 -1.4813 179.7395 -0.0319 0.5869 -179.1845 0.415 -179.871 -179.399 0.315 -179.5982 0.3887 0.0338 -179.9793 178.8994 -0.0588 -0.5945 -179.5527 -0.0574 179.9679 179.9553 -0.0194 0.5535 -179.6309 179.4501 -0.7343 102.3976 -128.5651 -14.5822 -76.4631 52.5741 166.557 -0.2459 179.937 179.7288 -0.0883 179.7516 -0.1691 -0.0275 -179.9482 0.0028 179.8716 -179.9178 -0.049 0.3488 -177.3737 -179.5192 2.7583 35.481 -77.9501 144.2717 -146.9569 99.6119 -38.1663 -75.6025 46.1283 162.6134 66.6918 -172.7326 -54.1827 -62.9829 57.5927 176.1427 -177.642 -57.0665 61.4835 170.6308 -69.229 51.8603 -60.4138 59.7264 -179.1843 56.1091 176.2493 -62.6614 70.0681 -51.3485 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0.000000 1.410900 0.000000 2.068321 1.521435 0.000000 1.490254 2.060651 1.413886 0.000000 3.414429 2.787164 1.366171 2.422815 0.000000 2.721869 3.409748 2.443824 1.358765 2.875163 0.000000 4.085881 3.880736 2.360162 2.717977 1.420344 2.434006 0.000000 4.208771 3.282354 2.163515 3.427013 1.083099 3.957913 2.180538 0.000000 3.842821 4.127314 2.762421 2.352979 2.460562 1.416843 1.383259 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3.275794 2.883200 4.574396 4.468133 5.447339 4.989273 2.440039 2.216218 0.000000 3.708871 4.963411 5.699720 4.625453 6.968214 5.079193 7.272877 7.854249 6.488807 8.337370 7.106580 5.341002 6.402591 4.537314 5.212788 3.177648 2.543293 2.971967 1.376434 4.456812 4.973908 6.061294 4.781965 4.814495 5.112055 4.885293 6.178544 5.100160 2.987816 2.140246 2.299798 0.000000 0.5235023 0.4133189 0.2512232 1 -821.166603367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.74D-14 1.01D-09 XBig12= 1.55D+02 7.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.74D-14 1.01D-09 XBig12= 1.39D+01 5.45D-01. 96 vectors produced by pass 2 Test12= 2.74D-14 1.01D-09 XBig12= 3.81D-01 1.28D-01. 96 vectors produced by pass 3 Test12= 2.74D-14 1.01D-09 XBig12= 3.37D-03 8.98D-03. 96 vectors produced by pass 4 Test12= 2.74D-14 1.01D-09 XBig12= 3.22D-05 8.59D-04. 96 vectors produced by pass 5 Test12= 2.74D-14 1.01D-09 XBig12= 2.57D-07 7.14D-05. 96 vectors produced by pass 6 Test12= 2.74D-14 1.01D-09 XBig12= 1.87D-09 4.45D-06. 48 vectors produced by pass 7 Test12= 2.74D-14 1.01D-09 XBig12= 1.22D-11 2.87D-07. 4 vectors produced by pass 8 Test12= 2.74D-14 1.01D-09 XBig12= 7.94D-14 2.09D-08. 3 vectors produced by pass 9 Test12= 2.74D-14 1.01D-09 XBig12= 4.92D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 727 with 99 vectors. Isotropic polarizability for W= 0.000000 221.23 Bohr**3. 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6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 F 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 32 F 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 F 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|32 F 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 1.10445 0.88449 0.22486 0.23951 0.17258 0.76423 0.51086 0.53154 0.44444 0.41885 0.16261 0.15609 0.35628 -0.17413 -0.18497 -0.14605 -0.00998 0.00493 0.01219 0.01052 0.03427 0.02008 1.10448 0.88455 0.22058 0.23845 0.17251 0.76264 0.50783 0.53548 0.44491 0.44083 0.09553 0.15465 0.35558 0.01424 -0.12308 0.17457 -0.03123 0.00484 0.01234 0.01019 0.03195 0.01973 1.10451 0.88452 0.22617 0.23458 0.16819 0.76545 0.51584 0.53147 0.43523 0.44030 0.11493 0.15006 0.34348 0.10826 -0.14338 0.35675 -0.01958 0.00484 0.01404 0.00926 0.03200 0.01976 1.10443 0.88443 0.22976 0.24095 0.16951 0.76476 0.52088 0.53378 0.43812 0.42383 0.12962 0.15660 0.33899 -0.36889 0.02460 0.07767 0.00887 0.00514 0.01419 0.01052 0.02768 0.02122 1.10441 0.88469 0.23347 0.23358 0.17080 0.75210 0.53155 0.52283 0.43888 0.51018 0.16810 0.24442 0.36382 0.07268 0.00979 0.11267 0.04238 0.00379 0.01058 0.00436 0.02234 0.01762 1.10442 0.88466 0.24394 0.20128 0.18804 0.74929 0.54660 0.48064 0.47156 0.42457 0.20556 -0.03112 0.38598 -0.03722 0.10823 0.14737 -0.03917 0.00542 0.01217 0.01137 0.03215 0.03210 1.10444 0.88474 0.23030 0.23518 0.16796 0.75612 0.52417 0.52729 0.43074 0.43947 0.23539 0.17234 0.36480 0.09202 0.02943 -0.10997 0.00014 0.00380 0.00502 0.01022 0.01822 0.02040 0.27093 0.49449 0.02465 -0.02456 0.00423 0.01491 0.00583 1.10440 0.88471 0.22825 0.23651 0.17309 0.75248 0.51881 0.52985 0.44038 0.47238 0.22298 0.17246 0.37770 0.22294 0.08868 -0.00675 0.03561 0.00391 0.00624 0.00911 0.01487 0.02197 0.27210 0.49154 0.01778 -0.05053 0.01257 0.00610 0.00592 0.27162 0.49012 0.04003 -0.02134 0.01197 0.00710 0.00615 1.10442 0.88469 0.23387 0.23375 0.16932 0.75355 0.53300 0.52229 0.43552 0.49792 0.16923 0.25340 0.36092 0.11269 0.05348 0.14998 0.04577 0.00377 0.01101 0.00435 0.02290 0.01727 0.27123 0.49478 0.02604 -0.03246 0.00422 0.01487 0.00584 1.10444 0.88474 0.22884 0.23671 0.16816 0.75577 0.52117 0.52981 0.43098 0.44334 0.22389 0.17393 0.37296 0.19787 0.07097 -0.05211 0.00868 0.00375 0.00519 0.00930 0.01737 0.02147 0.27240 0.49288 0.02455 -0.03938 0.01214 0.00639 0.00593 1.10447 0.88472 0.23063 0.23530 0.16530 0.75666 0.52536 0.52922 0.42408 0.47362 0.25934 0.17541 0.36237 -0.35379 -0.02541 -0.10453 0.01196 0.00376 0.00519 0.00917 0.01932 0.02141 1.10442 0.88468 0.22902 0.24584 0.16110 0.75486 0.52718 0.55929 0.41813 0.50186 0.18081 0.18402 0.36538 -0.10903 -0.15448 0.46442 0.04420 0.00353 0.01019 0.00604 0.01813 0.01903 0.27244 0.49065 0.02440 -0.05438 0.01214 0.00653 0.00571 1.13270 0.85463 0.11424 0.18924 0.13852 0.63740 0.28244 0.39958 0.29830 0.13895 0.08065 0.08777 0.07805 0.05967 -0.00630 0.04522 0.00499 0.06755 0.06362 0.06327 0.06390 0.03999 1.09545 0.89590 0.30442 0.23698 0.23912 0.84612 0.67176 0.56325 0.56766 0.77022 0.58271 0.33885 0.36040 -0.35856 -0.05582 -0.08014 -0.07338 0.00837 0.00645 0.00865 0.00702 0.00487 1.10438 0.88484 0.22571 0.22101 0.18949 0.74030 0.53291 0.52336 0.46610 0.49476 0.33293 0.31699 0.18762 0.12385 0.01421 0.04336 -0.04096 0.01520 0.01429 0.01211 0.01415 0.00488 0.27178 0.47685 0.03529 -0.00167 0.01258 0.00448 0.00403 0.27197 0.47642 0.02706 -0.00608 0.00535 0.01286 0.00323 0.27159 0.47075 0.00507 0.00935 0.00776 0.00597 0.00781 1.10436 0.88488 0.21516 0.21947 0.20272 0.73677 0.51335 0.52071 0.48937 0.50921 0.28587 0.31443 0.23715 0.09128 -0.01016 0.02045 -0.03496 0.01520 0.01042 0.01183 0.01697 0.00633 0.27181 0.47486 0.03052 0.00638 0.00503 0.01248 0.00382 0.27210 0.47533 0.04637 0.00766 0.01298 0.00452 0.00386 0.27162 0.47512 0.01236 -0.00659 0.00476 0.00598 0.01060 0.19936 0.39283 0.21930 0.08003 0.03921 0.00180 0.00390 0.27197 0.59418 0.13783 -0.10458 0.00971 0.00166 0.00452 1.07783 0.91682 0.40673 0.40589 0.36838 1.07233 0.80543 0.80660 0.75507 0.89365 0.63276 0.60620 0.49412 -0.18607 0.01620 0.02665 0.01641 0.00131 0.00071 0.00105 0.00017 0.00017 1.07784 0.91684 0.38286 0.39957 0.39819 1.07404 0.77333 0.79906 0.79726 0.88555 0.55034 0.58079 0.58331 -0.17368 0.00568 0.02191 0.03312 0.00045 0.00090 0.00062 0.00063 0.00094 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 32 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H F F 0.462357 -0.031555 -0.296665 0.243328 -0.455058 -0.127853 -0.142229 0.209514 -0.510571 0.244510 0.194339 -0.573124 0.215478 -0.357253 0.225082 0.286449 -0.418610 0.242523 0.165614 0.059707 -0.421495 0.196662 0.209186 0.221701 -0.360788 0.195083 0.177173 0.226155 0.063568 0.084715 -0.118413 -0.109529 -0.00000 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 31 32 C C C C C C C C C C C C B N C C F F 0.462357 -0.031555 -0.296665 0.243328 -0.245544 -0.127853 0.102281 -0.316232 -0.357646 -0.132171 0.528972 -0.418610 0.250329 0.123275 0.206053 0.237623 -0.118413 -0.109529 -0.00000 309.701 7.635 229.657 2.599 1.859 124.333 278.117 0.801 223.515 0.850 2.105 134.348 -830.6105 -15.0463 -7.5601 -4.9820 -0.0008 0.0006 0.0007 23.2364 60.1512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -830.6100 20.3470 59.9107 85.2225 101.9822 127.3501 151.6679 168.4032 191.7444 217.8713 237.4752 260.7545 289.0506 293.7663 305.2384 346.9616 379.1009 396.3514 460.4770 463.8706 520.8645 533.5208 562.7995 585.1391 607.3030 644.8392 654.2989 684.6089 743.6443 748.0596 756.2709 784.2645 802.1732 813.1877 843.3398 875.0162 929.5086 945.3799 974.1743 996.6805 1005.5544 1006.6158 1025.2020 1051.0531 1059.8698 1073.2712 1083.5112 1118.5741 1151.5107 1162.7612 1170.1466 1185.0008 1190.8617 1204.5315 1228.0790 1239.3673 1257.3754 1264.7341 1297.8728 1316.7013 1367.6952 1412.6875 1442.1274 1448.7984 1476.3765 1483.4700 1493.4447 1499.5051 1501.7763 1506.4089 1519.7758 1522.0149 1569.5555 1660.4192 1672.2307 1696.6940 1760.6222 2292.6120 3037.7591 3043.3828 3123.9038 3128.3886 3156.8379 3167.5521 3183.2491 3190.7157 3199.2778 3205.4796 3213.6707 3218.6901 1.3149 4.2333 5.6715 5.0933 3.8958 4.8664 4.0805 3.1941 5.9248 1.1040 1.1902 7.0439 2.8634 4.0907 4.5264 3.7074 5.5587 4.7853 3.5964 4.3251 6.3775 4.1653 3.4423 4.7848 5.2073 3.5202 4.8970 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