Gaussian 16 GINC-IRENE5432 PENASFRA me_benzopyrrolidine_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 168.94609999999994 -1 1 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4/rA:33nHC3C3C3C3HC3HC3HB4HCHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;/rC:.5012,.4484,.2238;1.5802,.3376,.1965;2.3877,1.4601,.0723;2.1441,-.9342,.2874;3.789,1.3797,.0307;1.9215,2.4381,.0046;3.5236,-1.0656,.2544;1.516,-1.8122,.3836;4.2938,.0839,.1281;3.9812,-2.0477,.3213;4.7493,2.6883,-.1901;5.906,2.4251,.2631;4.2156,3.9891,.6304;3.2428,4.3389,.2558;4.0937,3.8027,1.7054;4.9067,4.835,.526;4.8958,2.9781,-1.7955;5.5673,3.8235,-1.9935;5.2785,2.1237,-2.3722;3.9214,3.2336,-2.2353;5.7591,-.0196,.0899;6.4296,-.6477,1.2636;6.3557,-.666,-1.1245;7.8742,-.7435,.7992;5.9824,-1.6293,1.4301;6.2625,-.0209,2.1387;7.7603,-1.1237,-.6914;6.3464,.0664,-1.93;5.7138,-1.5005,-1.4044;8.3602,.2287,.913;8.4413,-1.4709,1.3788;8.539,-.6484,-1.2869;7.8548,-2.2023,-.8238; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_benzopyrrolidine_hydride.log nprocshared=128 mem=30GB chk=me_benzopyrrolidine_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_benzopyrrolidine_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0851 1.3883 1.3942 1.4042 1.0855 1.3862 1.0837 1.3941 1.6381 1.3894 1.0855 1.4694 1.2698 1.6279 1.638 1.0995 1.0979 1.0973 1.0977 1.0996 1.0991 1.4905 1.4995 1.5204 1.0915 1.0893 1.5395 1.0887 1.0894 1.5426 1.0928 1.0894 1.0894 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.8761 119.5802 120.5437 122.4664 118.9638 118.5699 119.1689 120.6936 120.1374 114.3623 122.9121 122.6564 118.388 120.2531 121.3582 125.0705 115.1373 119.7923 108.6875 112.2192 109.0166 106.5243 107.7591 112.4506 111.881 113.2219 111.1949 106.8227 106.2293 107.0885 111.5758 114.0548 110.7387 106.9179 106.9291 106.2168 117.2457 116.6237 106.0906 102.3226 108.343 108.7285 112.2857 115.3039 109.4009 105.2664 107.806 107.6889 114.5771 112.4603 108.6839 103.9217 109.5521 111.973 110.6566 112.8265 107.885 105.4196 111.6359 109.809 111.5841 110.77 107.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 9 9 9 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 22 23 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -179.964 0.0381 0.0622 -179.9357 -179.8707 0.076 0.1031 -179.9502 -0.1701 176.8759 179.8278 -3.1262 -0.144 -179.8437 179.909 0.2092 0.128 -179.845 -176.9265 3.1005 157.778 40.2295 -85.0185 -25.4185 -142.967 91.785 0.0259 179.9978 179.7222 -0.306 121.0508 -111.5873 -58.9238 68.4382 -65.2608 55.5154 176.1344 175.9098 -63.314 57.305 58.0809 178.8571 -60.5239 -177.5907 -56.3119 63.4262 -59.7999 61.4788 -178.7831 57.2962 178.5749 -61.687 173.0055 54.2304 -64.5812 40.6955 -78.0796 163.1087 -159.0586 78.2247 -38.8786 -26.4035 -149.1202 93.7765 -38.5493 79.7263 -160.6225 77.4052 -164.3192 -44.6679 -156.377 -38.1014 81.5498 1.8031 -119.5243 121.1663 120.0576 -1.2698 -120.5792 -115.175 123.4976 4.1882 22.6302 143.9913 -96.0932 -94.8816 26.4795 146.395 144.1357 -94.5032 25.4124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00313 0.00366 0.00733 0.00797 0.01528 0.01612 0.01753 0.02172 0.02182 0.02209 0.02239 0.02265 0.02318 0.02392 0.03269 0.03469 0.04122 0.04440 0.04626 0.04964 0.05063 0.05069 0.05148 0.05286 0.05473 0.05484 0.05579 0.05941 0.06157 0.06271 0.06948 0.07077 0.07807 0.08103 0.08505 0.09201 0.09615 0.11662 0.13523 0.14912 0.15584 0.15777 0.15866 0.15980 0.16022 0.16154 0.16197 0.16440 0.18185 0.18466 0.18615 0.20433 0.21409 0.21800 0.21932 0.22428 0.22640 0.22830 0.25220 0.25444 0.27007 0.28092 0.29289 0.30548 0.31370 0.32213 0.33705 0.33831 0.33916 0.34039 0.34125 0.34530 0.34619 0.34660 0.34750 0.34817 0.34887 0.34953 0.35306 0.35368 0.35492 0.35548 0.36041 0.37135 0.38856 0.42540 0.44725 0.46393 0.46521 0.47610 0.50132 0.72611 -4.07314235e-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 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 2.05313 2.63762 2.61453 2.64848 2.05027 2.63035 2.05254 2.69747 3.13021 2.65189 2.04767 2.67266 2.35091 3.11129 3.11368 2.08349 2.07837 2.07760 2.08015 2.07199 2.08277 2.75251 2.73644 2.89692 2.09093 2.05414 2.89791 2.06588 2.09393 2.92475 2.06433 2.06477 2.06395 2.06503 2.09901 2.10705 2.07696 2.17707 2.05003 2.05572 2.07638 2.11453 2.09224 2.00304 2.06893 2.20904 2.12365 2.06440 2.09512 2.10853 2.11036 2.06371 1.90492 1.95811 1.94112 1.85303 1.91080 1.89348 1.97265 1.99251 1.91258 1.86333 1.85752 1.85695 1.93566 1.99447 1.93313 1.87590 1.86222 1.85584 2.08322 2.09906 1.83832 1.80809 1.92125 1.93689 1.92799 1.98248 1.88660 1.80553 1.93764 1.95531 1.97337 1.91299 1.87994 1.82417 1.92191 1.94604 1.93049 1.96334 1.87840 1.81920 1.92157 1.94584 1.92941 1.96883 1.87932 -3.12196 -0.01009 0.00089 3.11276 -3.13732 -0.00405 0.02311 -3.12681 -0.03071 3.04459 3.14070 -0.06719 -0.01568 3.12219 3.13413 -0.01119 0.03742 -3.14152 -3.03165 0.07259 1.96181 -0.08697 -2.21137 -1.25475 2.97965 0.85525 -0.01607 -3.12129 3.12931 0.02409 1.00297 -2.96239 -2.17503 0.14279 -1.05481 1.07942 -3.12322 -3.13432 -1.00009 1.08046 1.09660 -3.05236 -0.97181 3.07649 -1.08317 1.01220 -1.10015 1.02337 3.11874 0.91488 3.03840 -1.14941 -3.12633 1.09517 -0.99265 0.73218 -1.32951 2.86586 3.11368 0.99200 -1.11060 -0.75281 -2.87449 1.30610 -0.41020 1.66361 -2.53572 1.64681 -2.56257 -0.47871 -2.51324 -0.43943 1.64443 0.46401 -1.60559 2.59294 2.56149 0.49189 -1.59277 -1.62417 2.58942 0.50476 -0.03082 2.03341 -2.14451 -2.09880 -0.03457 2.07070 2.08328 -2.13567 -0.03041 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 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2.05415 2.89793 2.06587 2.09393 2.92476 2.06433 2.06477 2.06396 2.06503 2.09901 2.10706 2.07696 2.17707 2.05003 2.05572 2.07638 2.11454 2.09224 2.00304 2.06893 2.20904 2.12366 2.06440 2.09512 2.10854 2.11031 2.06375 1.90484 1.95813 1.94122 1.85304 1.91084 1.89339 1.97260 1.99255 1.91256 1.86335 1.85753 1.85694 1.93562 1.99459 1.93302 1.87588 1.86222 1.85588 2.08319 2.09906 1.83827 1.80808 1.92125 1.93688 1.92795 1.98253 1.88661 1.80555 1.93768 1.95527 1.97335 1.91301 1.87992 1.82414 1.92186 1.94609 1.93044 1.96337 1.87844 1.81920 1.92156 1.94584 1.92938 1.96884 1.87934 -3.12198 -0.01014 0.00089 3.11273 -3.13732 -0.00408 0.02309 -3.12686 -0.03068 3.04470 3.14074 -0.06705 -0.01566 3.12221 3.13418 -0.01114 0.03739 -3.14158 -3.03178 0.07244 1.96148 -0.08728 -2.21165 -1.25498 2.97945 0.85508 -0.01607 -3.12126 3.12931 0.02412 1.00308 -2.96240 -2.17494 0.14276 -1.05454 1.07971 -3.12294 -3.13397 -0.99972 1.08082 1.09695 -3.05199 -0.97145 3.07642 -1.08321 1.01222 -1.10023 1.02333 3.11875 0.91479 3.03834 -1.14942 -3.12624 1.09531 -0.99251 0.73236 -1.32928 2.86609 3.11380 0.99212 -1.11045 -0.75279 -2.87447 1.30614 -0.41049 1.66322 -2.53606 1.64649 -2.56299 -0.47908 -2.51354 -0.43983 1.64408 0.46383 -1.60573 2.59278 2.56136 0.49179 -1.59288 -1.62432 2.58930 0.50462 -0.03053 2.03368 -2.14423 -2.09841 -0.03420 2.07108 2.08363 -2.13534 -0.03007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000928 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.966182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0865 1.3958 1.3835 1.4015 1.085 1.3919 1.0862 1.4274 1.6564 1.4033 1.0836 1.4143 1.244 1.6464 1.6477 1.1025 1.0998 1.0994 1.1008 1.0964 1.1022 1.4566 1.4481 1.533 1.1065 1.087 1.5335 1.0932 1.1081 1.5477 1.0924 1.0926 1.0922 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.2645 120.7253 119.0013 124.7368 117.4582 117.7841 118.9679 121.1538 119.8766 114.7656 118.5408 126.5685 121.6764 118.2814 120.0418 120.8101 120.9148 118.2417 109.1439 112.1915 111.2179 106.1707 109.4808 108.4885 113.0242 114.1626 109.5826 106.7611 106.4278 106.3955 110.9052 114.2745 110.7603 107.4811 106.6973 106.3317 119.3598 120.2672 105.328 103.5959 110.0796 110.9755 110.4655 113.5879 108.0943 103.4495 111.0185 112.0312 113.0658 109.6061 107.7125 104.5171 110.1171 111.5001 110.6092 112.4913 107.6241 104.2322 110.0976 111.4886 110.5471 112.8055 107.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 9 9 9 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 22 23 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -178.8749 -0.5781 0.0512 178.348 -179.7551 -0.2319 1.3239 -179.1529 -1.7597 174.442 179.9486 -3.8498 -0.8984 178.8881 179.5722 -0.6414 2.1438 -179.9959 -173.701 4.1593 112.4034 -4.9831 -126.7024 -71.8919 170.7216 49.0023 -0.9208 -178.837 179.2965 1.3802 57.4657 -169.7325 -124.6203 8.1815 -60.4362 61.846 -178.9474 -179.5832 -57.301 61.9056 62.8306 -174.8872 -55.6806 176.27 -62.0613 57.9945 -63.0339 58.6348 178.6907 52.419 174.0877 -65.8565 -179.1257 62.7484 -56.8746 41.9508 -76.1752 164.2018 178.4006 56.8374 -63.6324 -43.1327 -164.6959 74.8343 -23.5026 95.318 -145.286 94.3552 -146.8242 -27.4282 -143.9979 -25.1773 94.2186 26.5861 -91.9933 148.5645 146.7625 28.1832 -91.259 -93.058 148.3627 28.9205 -1.7658 116.5059 -122.8711 -120.2522 -1.9805 118.6425 119.3631 -122.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 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 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 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 0 168.94609999999994 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11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 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 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 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 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27355 0.50201 0.06017 -0.03365 0.01338 0.00466 0.00654 1.10437 0.88473 0.22663 0.23697 0.17779 0.75009 0.51083 0.52930 0.44717 0.44916 0.24400 0.17022 0.38460 0.18045 0.07218 0.00219 0.02939 0.00476 0.00445 0.01137 0.02246 0.01632 1.10444 0.88469 0.23825 0.22708 0.16992 0.75544 0.52908 0.51630 0.42970 0.45176 0.18381 0.23279 0.38387 -0.03440 -0.16004 0.03319 0.03957 0.00373 0.01054 0.00510 0.01825 0.02266 1.10438 0.88473 0.23315 0.23072 0.17690 0.75132 0.52353 0.51723 0.44536 0.43452 0.20232 0.22339 0.37586 0.23895 0.07825 0.06383 0.00259 0.00491 0.01006 0.00700 0.01640 0.02207 1.10464 0.88468 0.23298 0.23002 0.15150 0.76389 0.53464 0.53528 0.39078 0.51558 0.19097 0.21361 0.32248 0.02632 -0.13773 0.03522 -0.05462 0.00392 0.00912 0.00840 0.02031 0.01391 0.27559 0.48760 0.08295 -0.01535 0.00526 0.01372 0.00634 1.10435 0.88471 0.23682 0.22339 0.18254 0.74819 0.52695 0.50620 0.45610 0.44397 0.19596 0.23616 0.41195 -0.06105 -0.18256 0.04153 0.01096 0.00384 0.01107 0.00482 0.01738 0.01868 0.27360 0.50173 0.05649 -0.04125 0.00806 0.01002 0.00654 1.10456 0.88476 0.20478 0.23926 0.17532 0.75920 0.48871 0.54043 0.44585 0.41733 0.06848 0.16412 0.35268 0.33009 -0.07627 -0.08329 0.03109 0.00608 0.01723 0.01003 0.03018 0.03137 0.27498 0.49289 0.07431 -0.00816 0.00600 0.01261 0.00736 1.13192 0.85540 0.16235 0.15820 0.16388 0.58320 0.36933 0.36613 0.37524 0.15926 0.13123 0.12118 0.14841 0.08718 -0.03696 0.02624 0.06637 0.02400 0.02749 0.01133 0.01739 0.03065 0.26091 0.54129 0.36527 -0.01922 0.00366 0.00208 0.00536 1.10438 0.88486 0.21088 0.22228 0.20195 0.73423 0.49621 0.52187 0.47652 0.52561 0.37088 0.42254 0.33327 0.06982 0.01434 0.01182 0.01306 0.00608 0.01407 0.00230 0.00500 0.00833 0.27079 0.48809 0.10828 -0.00935 0.00795 0.00614 0.00903 0.27167 0.49096 0.11621 -0.00340 0.00758 0.00626 0.00974 0.27143 0.48908 0.10966 -0.00299 0.00815 0.01011 0.00514 1.10437 0.88490 0.21214 0.20488 0.21868 0.73381 0.49897 0.48341 0.51587 0.50557 0.36912 0.33227 0.39510 0.08262 -0.00135 -0.00146 0.01021 0.01038 0.00774 0.00166 0.00231 0.01328 0.27140 0.49191 0.12180 0.01090 0.00712 0.01003 0.00613 0.27231 0.47500 0.13273 -0.00266 0.00810 0.01022 0.00624 0.27042 0.49091 0.11111 -0.00090 0.00782 0.00510 0.01038 1.09534 0.89599 0.24283 0.27037 0.27978 0.84398 0.56735 0.61301 0.63193 0.70104 0.33199 0.42698 0.48218 -0.41384 -0.20375 -0.17878 -0.05207 0.00622 0.00851 0.00405 0.01020 0.00582 1.10443 0.88489 0.19548 0.23353 0.19965 0.74356 0.48412 0.54453 0.49040 0.46628 0.18376 0.37835 0.22984 0.00576 -0.05740 0.01571 -0.00708 0.01687 0.01957 0.01741 0.01539 0.01029 1.10443 0.88489 0.21221 0.19737 0.21807 0.74392 0.51349 0.48394 0.51726 0.45202 0.26866 0.20022 0.32965 -0.12654 -0.08697 -0.03552 -0.00489 0.01303 0.01229 0.02121 0.02227 0.01343 1.10433 0.88503 0.21397 0.21196 0.20996 0.73628 0.51466 0.51086 0.50806 0.47612 0.28626 0.29947 0.28256 0.18086 -0.04113 -0.00765 0.01278 0.00715 0.01398 0.01219 0.00920 0.01223 0.27409 0.48412 0.08816 -0.02448 0.00386 0.00688 0.00892 0.27260 0.44608 0.06620 0.09771 0.00435 0.01650 0.00443 1.10434 0.88501 0.20765 0.21379 0.21427 0.73719 0.50552 0.51121 0.51486 0.47343 0.24415 0.31674 0.31061 0.38601 0.03452 0.01348 -0.04032 0.01403 0.00866 0.00961 0.01179 0.01079 0.27551 0.48043 0.05337 -0.00712 0.00591 0.00392 0.01118 0.27390 0.48410 0.10412 0.01679 0.00453 0.00826 0.00734 0.27454 0.48105 0.05209 0.00631 0.00602 0.01004 0.00597 0.27446 0.48907 0.05964 0.00727 0.00761 0.00583 0.00862 0.27463 0.48599 0.04732 0.00721 0.00510 0.00570 0.01118 0.27452 0.48846 0.05958 0.00215 0.00640 0.01078 0.00489 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 33 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H 0.173337 -0.459438 -0.045722 -0.547462 0.004088 0.143891 -0.021970 0.184802 -0.142005 0.140028 0.020603 -0.159338 -0.650295 0.119065 0.100974 0.109426 -0.584484 0.080701 0.098047 0.105163 0.430865 -0.175331 0.045571 -0.439132 0.158442 0.092136 -0.687312 0.176797 0.100963 0.163987 0.147518 0.162875 0.153211 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.271422 -0.267116 -0.254289 -0.234964 -0.205347 0.075233 0.082222 0.088972 0.092065 0.098641 1.067887 1.337941 1.191873 1.095715 1.411485 0.131155 0.114918 0.114162 0.123176 0.131038 5.457473458375D+02 -20.5189 -10.9092 -0.7208 23.2498 -188.1437 -129.1176 -100.3680 -51.5466 -1.6831 -0.9233 -48.9339 10.0921 38.8418 -51.5466 -1.6831 -0.9233 -1796.8329 -323.5184 10.1928 -604.6367 -316.3922 7.6396 -471.0736 -76.1691 -4.9503 -2.4097 -17350.7164 -2765.2559 -382.2500 -1971.1968 241.1761 -1256.9503 -112.6135 147.6927 -81.3066 -3624.0679 -2683.2113 -480.2753 -23.8527 29.0745 -304.8550 0 -548.3715097 4.538E-9 1.258E-5 -36.3811758,7.5032482,28.8779276,-38.323654,-1.2513617,-0.6864668 C01 [X(C12H19B1N1)] 0.9508501 -3.2236328 -0.4027787 0.000003312 -0.000021930 0.000028904 0.000003513 -0.000014474 0.000023699 -0.000008161 -0.000012507 0.000017062 0.000003688 -0.000015847 0.000018630 0.000013413 -0.000010587 0.000007156 -0.000004062 -0.000015412 0.000015618 0.000007629 -0.000009001 0.000010853 0.000011213 -0.000019227 0.000029541 -0.000003576 0.000001508 0.000008561 0.000008032 -0.000004011 0.000015522 -0.000013491 -0.000011697 -0.000002879 -0.000004578 0.000001310 -0.000003167 -0.000009577 0.000005953 0.000002739 -0.000019654 -0.000011236 0.000009588 -0.000005320 -0.000005764 0.000004747 -0.000019906 -0.000003700 -0.000006346 -0.000010935 0.000002138 -0.000009265 -0.000019246 0.000004093 -0.000009529 -0.000005819 0.000007769 -0.000008336 -0.000027091 -0.000003379 -0.000000164 0.000004036 0.000014347 -0.000000534 0.000018127 0.000010854 -0.000019775 0.000010695 0.000001456 -0.000007092 0.000009147 0.000016127 -0.000006390 0.000020820 0.000005570 -0.000006791 0.000001888 0.000009565 -0.000013908 0.000007120 0.000005914 -0.000015065 0.000006511 -0.000003111 -0.000000098 0.000009329 0.000007369 -0.000000418 -0.000009157 0.000018459 -0.000028157 0.000013802 0.000019154 -0.000021268 -0.000003453 0.000015554 -0.000015799 0.000011751 0.000014743 -0.000017640 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4/rA:33nHC3C3C3C3HC3HC3HB4HCHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;/rC:.4434,.5642,.3798;1.508,.3896,.2512;2.4165,1.4379,.4062;1.9826,-.8645,-.0896;3.8035,1.3237,.2403;2.0148,2.4166,.6466;3.3541,-1.0483,-.2401;1.3056,-1.7018,-.2324;4.262,.0087,-.0732;3.7151,-2.0391,-.4892;4.7263,2.6967,.3247;5.4386,2.6475,1.3434;3.8079,4.0551,.4724;3.1214,4.206,-.377;3.1951,4.0872,1.3851;4.4605,4.9393,.5055;5.6829,2.855,-1.0076;6.2444,3.8012,-.9777;6.4097,2.0447,-1.1395;5.0735,2.8772,-1.9257;5.638,-.2539,-.2678;6.5823,.0593,.7961;6.0695,-1.5299,-.7993;7.9385,-.3399,.2032;6.3585,-.548,1.6935;6.5211,1.1083,1.0744;7.5934,-1.3828,-.8871;5.602,-1.7299,-1.7671;5.8154,-2.3695,-.1223;8.4264,.5317,-.239;8.6075,-.7409,.9683;7.8785,-1.0135,-1.8747;8.0975,-2.3399,-.7325; Gaussian 16 GINC-IRENE5432 PENASFRA me_benzopyrrolidine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4/rA:33nHC3C3C3C3HC3HC3HB4HCHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;/rC:.4434,.5642,.3798;1.508,.3896,.2512;2.4165,1.4379,.4062;1.9826,-.8645,-.0896;3.8035,1.3237,.2403;2.0148,2.4166,.6466;3.3541,-1.0483,-.2401;1.3056,-1.7018,-.2324;4.262,.0087,-.0732;3.7151,-2.0391,-.4892;4.7263,2.6967,.3247;5.4386,2.6475,1.3434;3.8079,4.0551,.4724;3.1214,4.206,-.377;3.1951,4.0872,1.3851;4.4605,4.9393,.5055;5.6829,2.855,-1.0076;6.2444,3.8012,-.9777;6.4097,2.0447,-1.1395;5.0735,2.8772,-1.9257;5.638,-.2539,-.2678;6.5823,.0593,.7961;6.0695,-1.5299,-.7993;7.9385,-.3399,.2032;6.3585,-.548,1.6935;6.5211,1.1083,1.0744;7.5934,-1.3828,-.8871;5.602,-1.7299,-1.7671;5.8154,-2.3695,-.1223;8.4264,.5317,-.239;8.6075,-.7409,.9683;7.8785,-1.0135,-1.8747;8.0975,-2.3399,-.7325; me_benzopyrrolidine_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0865 1.3958 1.3835 1.4015 1.085 1.3919 1.0862 1.4274 1.6564 1.4033 1.0836 1.4143 1.244 1.6464 1.6477 1.1025 1.0998 1.0994 1.1008 1.0964 1.1022 1.4566 1.4481 1.533 1.1065 1.087 1.5335 1.0932 1.1081 1.5477 1.0924 1.0926 1.0922 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.2645 120.7253 119.0013 124.7368 117.4582 117.7841 118.9679 121.1538 119.8766 114.7656 118.5408 126.5685 121.6764 118.2814 120.0418 120.8101 120.9148 118.2417 109.1439 112.1915 111.2179 106.1707 109.4808 108.4885 113.0242 114.1626 109.5826 106.7611 106.4278 106.3955 110.9052 114.2745 110.7603 107.4811 106.6973 106.3317 119.3598 120.2672 105.328 103.5959 110.0796 110.9755 110.4655 113.5879 108.0943 103.4495 111.0185 112.0312 113.0658 109.6061 107.7125 104.5171 110.1171 111.5001 110.6092 112.4913 107.6241 104.2322 110.0976 111.4886 110.5471 112.8055 107.6772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 9 9 9 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 22 23 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -178.8749 -0.5781 0.0512 178.348 -179.7551 -0.2319 1.3239 -179.1529 -1.7597 174.442 179.9486 -3.8498 -0.8984 178.8881 179.5722 -0.6414 2.1438 -179.9959 -173.701 4.1593 112.4034 -4.9831 -126.7024 -71.8919 170.7216 49.0023 -0.9208 -178.837 179.2965 1.3802 57.4657 -169.7325 -124.6203 8.1815 -60.4362 61.846 -178.9474 -179.5832 -57.301 61.9056 62.8306 -174.8872 -55.6806 176.27 -62.0613 57.9945 -63.0339 58.6348 178.6907 52.419 174.0877 -65.8565 -179.1257 62.7484 -56.8746 41.9508 -76.1752 164.2018 178.4006 56.8374 -63.6324 -43.1327 -164.6959 74.8343 -23.5026 95.318 -145.286 94.3552 -146.8242 -27.4282 -143.9979 -25.1773 94.2186 26.5861 -91.9933 148.5645 146.7625 28.1832 -91.259 -93.058 148.3627 28.9205 -1.7658 116.5059 -122.8711 -120.2522 -1.9805 118.6425 119.3631 -122.3651 -1.7422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00349 0.00380 0.00643 0.00727 0.00985 0.01442 0.01712 0.01740 0.01996 0.02133 0.02185 0.02461 0.02654 0.02717 0.02894 0.02964 0.03316 0.03619 0.03753 0.03943 0.03999 0.04183 0.04306 0.04366 0.04475 0.04568 0.04717 0.05276 0.05790 0.05944 0.06020 0.06425 0.07371 0.07715 0.07809 0.09347 0.09741 0.10006 0.10041 0.10050 0.10582 0.10662 0.10953 0.11361 0.11800 0.12164 0.12594 0.12799 0.14523 0.15180 0.16169 0.17387 0.18483 0.19185 0.19275 0.19978 0.21103 0.22153 0.23431 0.23814 0.24618 0.25085 0.25231 0.28981 0.29201 0.30069 0.30231 0.31774 0.31919 0.32428 0.32528 0.32890 0.33144 0.33196 0.33432 0.33627 0.33871 0.33981 0.34233 0.34860 0.35067 0.35596 0.35677 0.35885 0.36195 0.37163 0.40532 0.45318 0.46847 0.49846 0.52422 0.72416 Angle between quadratic step and forces= 77.12 degrees. 1 2 0.00033050 0.00000008 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.05313 2.63762 2.61453 2.64848 2.05027 2.63035 2.05254 2.69747 3.13021 2.65189 2.04767 2.67266 2.35091 3.11129 3.11368 2.08349 2.07837 2.07760 2.08015 2.07199 2.08277 2.75251 2.73644 2.89692 2.09093 2.05414 2.89791 2.06588 2.09393 2.92475 2.06433 2.06477 2.06395 2.06503 2.09901 2.10705 2.07696 2.17707 2.05003 2.05572 2.07638 2.11453 2.09224 2.00304 2.06893 2.20904 2.12365 2.06440 2.09512 2.10853 2.11036 2.06371 1.90492 1.95811 1.94112 1.85303 1.91080 1.89348 1.97265 1.99251 1.91258 1.86333 1.85752 1.85695 1.93566 1.99447 1.93313 1.87590 1.86222 1.85584 2.08322 2.09906 1.83832 1.80809 1.92125 1.93689 1.92799 1.98248 1.88660 1.80553 1.93764 1.95531 1.97337 1.91299 1.87994 1.82417 1.92191 1.94604 1.93049 1.96334 1.87840 1.81920 1.92157 1.94584 1.92941 1.96883 1.87932 -3.12196 -0.01009 0.00089 3.11276 -3.13732 -0.00405 0.02311 -3.12681 -0.03071 3.04459 3.14070 -0.06719 -0.01568 3.12219 3.13413 -0.01119 0.03742 -3.14152 -3.03165 0.07259 1.96181 -0.08697 -2.21137 -1.25475 2.97965 0.85525 -0.01607 -3.12129 3.12931 0.02409 1.00297 -2.96239 -2.17503 0.14279 -1.05481 1.07942 -3.12322 -3.13432 -1.00009 1.08046 1.09660 -3.05236 -0.97181 3.07649 -1.08317 1.01220 -1.10015 1.02337 3.11874 0.91488 3.03840 -1.14941 -3.12633 1.09517 -0.99265 0.73218 -1.32951 2.86586 3.11368 0.99200 -1.11060 -0.75281 -2.87449 1.30610 -0.41020 1.66361 -2.53572 1.64681 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0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00007 0.00002 0.00000 0.00005 -0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00008 0.00003 0.00007 0.00000 0.00007 -0.00009 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00012 -0.00011 -0.00002 0.00002 0.00001 0.00003 0.00004 -0.00005 -0.00004 0.00000 -0.00000 -0.00005 0.00004 0.00004 0.00002 0.00004 -0.00006 -0.00004 0.00005 -0.00002 -0.00005 -0.00010 0.00007 -0.00005 0.00005 0.00006 0.00002 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00003 -0.00008 0.00003 0.00008 0.00003 0.00008 0.00001 -0.00003 0.00005 0.00001 -0.00005 -0.00008 -0.00011 -0.00014 -0.00024 -0.00022 -0.00017 -0.00018 -0.00015 -0.00011 0.00003 0.00006 0.00008 0.00010 0.00005 0.00005 0.00003 0.00002 0.00034 0.00031 0.00034 0.00041 0.00039 0.00042 0.00038 0.00036 0.00038 0.00002 0.00007 0.00008 0.00001 0.00005 0.00007 0.00000 0.00004 0.00006 0.00035 0.00042 0.00038 0.00032 0.00040 0.00035 0.00004 0.00005 0.00008 0.00006 0.00007 0.00010 -0.00055 -0.00068 -0.00062 -0.00059 -0.00072 -0.00066 -0.00054 -0.00067 -0.00061 -0.00038 -0.00036 -0.00036 -0.00034 -0.00031 -0.00032 -0.00035 -0.00033 -0.00033 0.00056 0.00056 0.00055 0.00072 0.00072 0.00071 0.00064 0.00064 0.00063 2.05313 2.63761 2.61454 2.64850 2.05027 2.63035 2.05254 2.69745 3.13016 2.65190 2.04767 2.67267 2.35091 3.11133 3.11371 2.08348 2.07836 2.07759 2.08014 2.07199 2.08277 2.75250 2.73646 2.89685 2.09094 2.05414 2.89795 2.06588 2.09393 2.92478 2.06433 2.06477 2.06395 2.06503 2.09901 2.10705 2.07696 2.17706 2.05004 2.05572 2.07638 2.11453 2.09224 2.00304 2.06894 2.20902 2.12366 2.06440 2.09513 2.10853 2.11032 2.06374 1.90484 1.95814 1.94118 1.85303 1.91086 1.89340 1.97262 1.99252 1.91259 1.86332 1.85752 1.85696 1.93563 1.99459 1.93303 1.87588 1.86224 1.85585 2.08325 2.09910 1.83827 1.80805 1.92125 1.93689 1.92794 1.98253 1.88664 1.80555 1.93768 1.95526 1.97333 1.91304 1.87992 1.82412 1.92181 1.94611 1.93045 1.96340 1.87846 1.81922 1.92157 1.94584 1.92938 1.96884 1.87932 -3.12195 -0.01008 0.00091 3.11277 -3.13735 -0.00412 0.02307 -3.12689 -0.03068 3.04467 3.14072 -0.06711 -0.01567 3.12216 3.13418 -0.01118 0.03736 3.14159 -3.03177 0.07246 1.96157 -0.08719 -2.21155 -1.25493 2.97950 0.85514 -0.01604 -3.12123 3.12939 0.02419 1.00302 -2.96234 -2.17501 0.14282 -1.05447 1.07973 -3.12288 -3.13390 -0.99970 1.08088 1.09698 -3.05200 -0.97143 3.07652 -1.08311 1.01228 -1.10014 1.02342 3.11881 0.91489 3.03845 -1.14935 -3.12598 1.09559 -0.99227 0.73250 -1.32911 2.86621 3.11371 0.99205 -1.11052 -0.75275 -2.87441 1.30621 -0.41075 1.66294 -2.53634 1.64622 -2.56328 -0.47937 -2.51378 -0.44010 1.64381 0.46363 -1.60594 2.59258 2.56115 0.49157 -1.59309 -1.62452 2.58909 0.50443 -0.03026 2.03397 -2.14396 -2.09807 -0.03384 2.07141 2.08392 -2.13504 -0.02978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001787 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.139898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 24 25 26 27 28 29 27 30 31 32 33 1.0865 1.3958 1.3835 1.4015 1.085 1.3919 1.0862 1.4274 1.6564 1.4033 1.0836 1.4143 1.244 1.6464 1.6477 1.1025 1.0998 1.0994 1.1008 1.0964 1.1022 1.4566 1.4481 1.533 1.1065 1.087 1.5335 1.0932 1.1081 1.5477 1.0924 1.0926 1.0922 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 120.2645 120.7253 119.0013 124.7368 117.4582 117.7841 118.9679 121.1538 119.8766 114.7656 118.5408 126.5685 121.6764 118.2814 120.0418 120.8101 120.9148 118.2417 109.1439 112.1915 111.2179 106.1707 109.4808 108.4885 113.0242 114.1626 109.5826 106.7611 106.4278 106.3955 110.9052 114.2745 110.7603 107.4811 106.6973 106.3317 119.3598 120.2672 105.328 103.5959 110.0796 110.9755 110.4655 113.5879 108.0943 103.4495 111.0185 112.0312 113.0658 109.6061 107.7125 104.5171 110.1171 111.5001 110.6092 112.4913 107.6241 104.2322 110.0976 111.4886 110.5471 112.8055 107.6772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 9 9 9 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 22 23 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -178.8749 -0.5781 0.0512 178.348 -179.7551 -0.2319 1.3239 -179.1529 -1.7597 174.442 179.9486 -3.8498 -0.8984 178.8881 179.5722 -0.6414 2.1438 180.0041 -173.701 4.1593 112.4034 -4.9831 -126.7024 -71.8919 170.7216 49.0023 -0.9208 -178.837 179.2965 1.3802 57.4657 -169.7325 -124.6203 8.1815 -60.4362 61.846 -178.9474 -179.5832 -57.301 61.9056 62.8306 -174.8872 -55.6806 176.27 -62.0613 57.9945 -63.0339 58.6348 178.6907 52.419 174.0877 -65.8565 -179.1257 62.7484 -56.8746 41.9508 -76.1752 164.2018 178.4006 56.8374 -63.6324 -43.1327 -164.6959 74.8343 -23.5026 95.318 -145.286 94.3552 -146.8242 -27.4282 -143.9979 -25.1773 94.2186 26.5861 -91.9933 148.5645 146.7625 28.1832 -91.259 -93.058 148.3627 28.9205 -1.7658 116.5059 -122.8711 -120.2522 -1.9805 118.6425 119.3631 -122.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086471 0.000000 2.158045 1.395768 0.000000 2.151895 1.383549 2.394765 0.000000 3.447668 2.478248 1.401514 2.865741 0.000000 2.443758 2.126463 1.084959 3.362842 2.135179 0.000000 3.384760 2.391034 2.734539 1.391920 2.461486 3.819103 0.000000 2.500568 2.156108 3.391040 1.086157 3.951714 4.270446 2.150205 0.000000 3.885250 2.799024 2.382842 2.440944 1.427441 3.371323 1.403322 3.419216 0.000000 4.270388 3.364246 3.818056 2.130921 3.442186 4.902530 1.083582 2.446430 2.160092 0.000000 4.784750 3.960452 2.631806 4.514552 1.656438 2.744897 4.028192 5.599772 2.756592 4.910477 0.000000 5.497374 4.662698 3.387470 5.131450 2.375502 3.501651 4.528968 6.203322 3.217824 5.319204 1.244046 0.000000 4.849253 4.332934 2.964868 5.277322 2.741287 2.435239 5.172838 6.316643 4.108173 6.170366 1.646426 2.323624 0.000000 4.583336 4.190701 2.961853 5.204699 3.025566 2.339679 5.261187 6.182166 4.360067 6.274288 2.312197 3.279985 1.102533 0.000000 4.581939 4.219486 2.929760 5.306987 3.052475 2.174715 5.388842 6.300687 4.460784 6.427705 2.324379 2.666041 1.099825 1.767647 0.000000 5.940921 5.429666 4.055585 6.338607 3.684381 3.516438 6.134411 7.389278 4.968374 7.088286 2.265570 2.628876 1.099417 1.763491 1.760951 0.000000 5.884269 5.009162 3.830919 5.326230 2.726577 4.047633 4.609478 6.365901 3.315581 5.300310 1.647690 2.372701 2.673227 2.963822 3.665006 2.850985 0.000000 6.780369 5.965134 4.706763 6.381275 3.685131 4.737666 5.693480 7.431696 4.373953 6.383300 2.284935 2.714385 2.846720 3.205967 3.868202 2.584093 1.100767 0.000000 6.332193 5.357184 4.324662 5.400396 3.035796 4.758527 4.439782 6.396074 3.145597 4.935739 2.324328 2.733323 3.661858 4.008199 4.569342 3.858000 1.096448 1.771720 0.000000 5.665951 4.862011 3.816881 5.188893 2.952610 4.022978 4.605064 6.166887 3.509756 5.298985 2.284083 3.297395 2.956318 2.823970 3.994191 3.246330 1.102156 1.767368 1.759708 0.000000 5.298335 4.211901 3.700563 3.710301 2.472302 4.592952 2.418245 4.568031 1.414310 2.633236 3.144469 3.324718 4.739661 5.122058 5.248288 5.380832 3.195929 4.161193 2.576544 3.587562 0.000000 6.173638 5.114102 4.405235 4.774367 3.103087 5.142098 3.566690 5.657025 2.478287 3.778390 3.259210 2.882076 4.875286 5.527110 5.295631 5.329228 3.446409 4.154825 2.778115 4.198192 1.456568 0.000000 6.117854 5.059146 4.858487 4.201046 3.789248 5.840035 2.813857 4.800519 2.482272 2.428747 4.575034 4.737058 6.158256 6.462961 6.677206 6.792759 4.406776 5.336978 3.606796 4.656514 1.448059 2.309453 0.000000 7.551439 6.471859 5.804618 5.986049 4.457230 6.548652 4.659862 6.785166 3.703302 4.604759 4.421917 4.058797 6.037397 6.648780 6.595102 6.329111 4.094016 4.627487 3.134713 4.805223 2.349769 1.532983 2.431887 0.000000 6.160437 5.146515 4.597848 4.735831 3.484670 5.362149 3.607695 5.529186 2.797595 3.738390 3.881423 3.343642 5.402328 6.112789 5.620221 5.926538 4.396853 5.105309 3.840631 5.146025 2.110097 1.106470 2.694758 2.181843 0.000000 6.141346 5.130743 4.171616 5.083698 2.850815 4.711799 4.050675 6.066674 2.762115 4.497176 2.511187 1.900848 4.050592 4.822868 4.475738 4.387033 2.843925 3.397000 2.406339 3.771570 2.106350 1.087004 3.267173 2.205724 1.775655 0.000000 7.517837 6.439622 6.035607 5.690802 4.791586 6.921579 4.301373 6.329772 3.700953 3.953555 5.131278 5.085388 6.763764 7.175874 7.377536 7.191847 4.650029 5.357399 3.634856 5.057245 2.341258 2.436171 1.533505 1.547712 2.980169 3.347027 0.000000 6.040108 5.032521 4.990472 4.081984 4.072892 5.990592 2.801629 4.562297 2.772664 2.299826 4.973538 5.372433 6.457545 6.581794 7.040409 7.137593 4.647996 5.623950 3.910664 4.639982 2.104182 3.275913 1.093218 3.357523 3.734266 4.119883 2.204631 0.000000 6.141389 5.128898 5.131033 4.117793 4.221206 6.159736 2.795945 4.560248 2.841013 2.157587 5.201090 5.240245 6.757134 7.110495 7.129263 7.459740 5.300553 6.244470 4.568649 5.597332 2.128013 2.707444 1.108063 2.955040 2.628649 3.744936 2.172508 1.777643 0.000000 8.007023 6.937191 6.111991 6.594995 4.714716 6.741386 5.312654 7.462812 4.200420 5.372941 4.323843 3.988431 5.852466 6.454711 6.530387 5.975784 3.676340 3.999623 2.677199 4.425905 2.897096 2.166865 3.181039 1.092396 3.029260 2.384918 2.186087 3.927691 3.904801 0.000000 8.288680 7.224628 6.587244 6.709968 5.279328 7.316940 5.399336 7.462055 4.531054 5.267426 5.224466 4.654466 6.803252 7.508647 7.264881 7.048184 5.038673 5.477473 4.127122 5.827141 3.253215 2.184410 3.191945 1.092630 2.370894 2.790017 2.209768 4.182519 3.411354 1.763501 0.000000 7.927932 6.860811 6.406593 6.161957 5.151811 7.246051 4.810696 6.809759 4.167665 4.506177 5.342112 5.450830 6.911499 7.219137 7.653548 7.265212 4.531811 5.162960 3.471336 4.796666 2.859848 3.156539 2.166930 2.185154 3.906260 3.878307 1.092197 2.388961 3.027519 2.315833 2.947606 0.000000 8.261734 7.199954 6.916777 6.323135 5.727720 7.843834 4.940697 6.840088 4.545557 4.399501 6.152166 6.021045 7.794124 8.230233 8.356129 8.230845 5.735195 6.419298 4.715801 6.147061 3.258322 3.223110 2.184833 2.213741 3.481456 4.199973 1.092766 2.769495 2.362480 2.932129 2.389449 1.764048 0.000000 0.9240683 0.5689226 0.3837036 1 -548.371509665 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 9.72D+01 4.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 7.57D+00 3.44D-01. 99 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.96D-01 5.64D-02. 99 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.35D-03 6.08D-03. 99 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.17D-05 4.76D-04. 99 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.58D-07 2.76D-05. 99 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.05D-09 2.45D-06. 34 vectors produced by pass 7 Test12= 2.01D-14 1.00D-09 XBig12= 5.95D-12 2.03D-07. 3 vectors produced by pass 8 Test12= 2.01D-14 1.00D-09 XBig12= 3.22D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 730 with 102 vectors. Isotropic polarizability for W= 0.000000 205.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.271422 -0.267116 -0.254289 -0.234964 -0.205347 0.075233 0.082222 0.088972 0.092065 0.098641 1.067887 1.337941 1.191873 1.095715 1.411485 0.131155 0.114918 0.114162 0.123176 0.131038 5.457473460505D+02 PT36642.600S 2024-02-12T14:51:13.000 -10.23131 -10.21917 -10.21496 -10.21257 -10.20360 -10.18690 -10.15160 -10.14792 -6.68056 -0.99146 -0.88142 -0.83038 -0.77991 -0.76452 -0.75318 -0.69618 -0.66524 -0.65615 -0.63732 -0.60653 -0.59687 -0.55800 -0.53150 -0.50517 -0.48410 -0.46674 -0.45939 -0.44756 -0.43350 -0.42136 -0.41692 -0.40602 -0.39713 -0.38303 -0.37731 -0.37560 -0.37314 -0.36167 -0.35638 -0.35333 -0.34764 -0.29510 -0.27142 -0.26712 -0.25429 -0.23496 -0.20535 0.07523 0.08222 0.08897 0.09206 0.09864 0.09903 0.10874 0.11470 0.11582 0.11923 0.12076 0.12895 0.13184 0.13379 0.14038 0.14202 0.14485 0.14736 0.15930 0.16565 0.17083 0.17334 0.18006 0.18140 0.19290 0.19792 0.20124 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27355 0.50201 0.06017 -0.03365 0.01338 0.00466 0.00654 1.10437 0.88473 0.22663 0.23697 0.17779 0.75009 0.51083 0.52930 0.44717 0.44916 0.24400 0.17022 0.38460 0.18045 0.07218 0.00219 0.02939 0.00476 0.00445 0.01137 0.02246 0.01632 1.10444 0.88469 0.23825 0.22708 0.16992 0.75544 0.52908 0.51630 0.42970 0.45176 0.18381 0.23279 0.38387 -0.03440 -0.16004 0.03319 0.03957 0.00373 0.01054 0.00510 0.01825 0.02266 1.10438 0.88473 0.23315 0.23072 0.17690 0.75132 0.52353 0.51723 0.44536 0.43452 0.20232 0.22339 0.37586 0.23895 0.07825 0.06383 0.00259 0.00491 0.01006 0.00700 0.01640 0.02207 1.10464 0.88468 0.23298 0.23002 0.15150 0.76389 0.53464 0.53528 0.39078 0.51558 0.19097 0.21361 0.32248 0.02632 -0.13773 0.03522 -0.05462 0.00392 0.00912 0.00840 0.02031 0.01391 0.27559 0.48760 0.08295 -0.01535 0.00526 0.01372 0.00634 1.10435 0.88471 0.23682 0.22339 0.18254 0.74819 0.52695 0.50620 0.45610 0.44397 0.19596 0.23616 0.41195 -0.06105 -0.18256 0.04153 0.01096 0.00384 0.01107 0.00482 0.01738 0.01868 0.27360 0.50173 0.05649 -0.04125 0.00806 0.01002 0.00654 1.10456 0.88476 0.20478 0.23926 0.17532 0.75920 0.48871 0.54043 0.44585 0.41733 0.06848 0.16412 0.35268 0.33009 -0.07627 -0.08329 0.03109 0.00608 0.01723 0.01003 0.03018 0.03137 0.27498 0.49289 0.07431 -0.00816 0.00600 0.01261 0.00736 1.13192 0.85540 0.16235 0.15820 0.16388 0.58320 0.36933 0.36613 0.37524 0.15926 0.13123 0.12118 0.14841 0.08718 -0.03696 0.02624 0.06637 0.02400 0.02749 0.01133 0.01739 0.03065 0.26091 0.54129 0.36527 -0.01922 0.00366 0.00208 0.00536 1.10438 0.88486 0.21088 0.22228 0.20195 0.73423 0.49621 0.52187 0.47652 0.52561 0.37088 0.42254 0.33327 0.06982 0.01434 0.01182 0.01306 0.00608 0.01407 0.00230 0.00500 0.00833 0.27079 0.48809 0.10828 -0.00935 0.00795 0.00614 0.00903 0.27167 0.49096 0.11621 -0.00340 0.00758 0.00626 0.00974 0.27143 0.48908 0.10966 -0.00299 0.00815 0.01011 0.00514 1.10437 0.88490 0.21214 0.20488 0.21868 0.73381 0.49897 0.48341 0.51587 0.50557 0.36912 0.33227 0.39510 0.08262 -0.00135 -0.00146 0.01021 0.01038 0.00774 0.00166 0.00231 0.01328 0.27140 0.49191 0.12180 0.01090 0.00712 0.01003 0.00613 0.27231 0.47500 0.13273 -0.00266 0.00810 0.01022 0.00624 0.27042 0.49091 0.11111 -0.00090 0.00782 0.00510 0.01038 1.09534 0.89599 0.24283 0.27037 0.27978 0.84398 0.56735 0.61301 0.63193 0.70104 0.33199 0.42698 0.48218 -0.41384 -0.20375 -0.17878 -0.05207 0.00622 0.00851 0.00405 0.01020 0.00582 1.10443 0.88489 0.19548 0.23353 0.19965 0.74356 0.48412 0.54453 0.49040 0.46628 0.18376 0.37835 0.22984 0.00576 -0.05740 0.01571 -0.00708 0.01687 0.01957 0.01741 0.01539 0.01029 1.10443 0.88489 0.21221 0.19737 0.21807 0.74392 0.51349 0.48394 0.51726 0.45202 0.26866 0.20022 0.32965 -0.12654 -0.08697 -0.03552 -0.00489 0.01303 0.01229 0.02121 0.02227 0.01343 1.10433 0.88503 0.21397 0.21196 0.20996 0.73628 0.51466 0.51086 0.50806 0.47612 0.28626 0.29947 0.28256 0.18086 -0.04113 -0.00765 0.01278 0.00715 0.01398 0.01219 0.00920 0.01223 0.27409 0.48412 0.08816 -0.02448 0.00386 0.00688 0.00892 0.27260 0.44608 0.06620 0.09771 0.00435 0.01650 0.00443 1.10434 0.88501 0.20765 0.21379 0.21427 0.73719 0.50552 0.51121 0.51486 0.47343 0.24415 0.31674 0.31061 0.38601 0.03452 0.01348 -0.04032 0.01403 0.00866 0.00961 0.01179 0.01079 0.27551 0.48043 0.05337 -0.00712 0.00591 0.00392 0.01118 0.27390 0.48410 0.10412 0.01679 0.00453 0.00826 0.00734 0.27454 0.48105 0.05209 0.00631 0.00602 0.01004 0.00597 0.27446 0.48907 0.05964 0.00727 0.00761 0.00583 0.00862 0.27463 0.48599 0.04732 0.00721 0.00510 0.00570 0.01118 0.27452 0.48846 0.05958 0.00215 0.00640 0.01078 0.00489 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 33 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H 0.173337 -0.459438 -0.045721 -0.547462 0.004088 0.143891 -0.021970 0.184802 -0.142005 0.140028 0.020603 -0.159338 -0.650295 0.119065 0.100974 0.109426 -0.584484 0.080701 0.098047 0.105163 0.430865 -0.175331 0.045571 -0.439132 0.158442 0.092136 -0.687312 0.176797 0.100963 0.163987 0.147518 0.162875 0.153211 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 13 17 21 22 23 24 27 C C C C C C B C C N C C C C -0.286101 0.098169 -0.362661 0.004088 0.118058 -0.142005 -0.138735 -0.320830 -0.300573 0.430865 0.075247 0.323331 -0.127628 -0.371226 -1.00000 240.783 -3.386 220.490 -5.033 10.395 155.468 209.223 0.650 197.310 -2.160 8.919 156.998 -20.2195 -0.0002 0.0001 0.0005 21.7562 32.2205 66.3142 91.0344 94.0007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9763 88.6655 92.0764 137.8595 147.0467 181.0339 228.0706 263.7931 290.3109 302.7933 309.7278 315.9014 336.8629 370.6287 383.5364 480.8549 504.8874 534.4203 576.9735 652.3975 662.6204 694.1071 737.2494 757.5137 765.9555 779.9701 783.7254 811.0201 864.1870 873.1987 884.8759 913.0052 924.3701 945.9722 960.2860 982.0732 988.9080 991.9512 1006.8069 1012.8047 1065.1984 1075.1053 1103.1290 1117.9168 1132.3204 1154.1454 1167.4512 1190.5042 1215.7537 1223.1915 1242.3452 1245.4688 1277.0817 1291.5800 1298.0163 1306.0341 1319.7754 1324.2032 1331.3566 1365.6455 1377.2043 1412.5456 1468.6129 1475.6706 1487.1321 1488.1517 1491.5682 1503.3146 1511.4940 1514.6349 1521.2517 1542.6528 1625.3548 1644.4231 2225.3722 2896.9896 2912.6046 2970.5986 2977.3237 3026.7000 3031.7465 3048.3360 3057.6522 3070.0329 3078.4883 3083.0940 3098.0001 3119.5870 3155.1465 3163.3787 3174.3814 3190.6765 3205.9862 2.8559 2.3607 2.9329 2.3989 2.7858 2.7695 3.0980 2.8957 1.4796 1.7669 2.7582 1.7036 1.6237 2.2760 3.2759 3.4219 3.3017 3.0837 3.2617 4.0443 3.2822 3.2793 1.4788 1.6892 1.2103 2.1789 2.0096 1.4340 1.4011 2.3454 1.4836 1.6396 2.6909 1.7772 1.6401 1.7464 2.1036 1.4076 1.9571 2.4844 2.5181 2.0540 1.8326 1.7849 1.6646 1.5896 1.7547 1.2295 2.9869 1.4104 1.5422 1.1986 1.3439 1.3525 1.6361 1.7897 1.5561 1.7240 1.3989 1.7185 1.4250 1.6428 1.8763 1.1595 1.0661 1.0580 1.0730 1.1200 1.3847 1.4641 1.1651 1.0908 5.4233 5.3806 1.0795 1.0726 1.0735 1.0404 1.0397 1.0981 1.0939 1.0982 1.0601 1.0656 1.0914 1.0859 1.1056 1.1060 1.0843 1.0894 1.0918 1.0922 1.0923 0.0071 0.0109 0.0147 0.0269 0.0355 0.0535 0.0949 0.1187 0.0735 0.0954 0.1559 0.1002 0.1086 0.1842 0.2839 0.4662 0.4959 0.5189 0.6397 1.0142 0.8491 0.9309 0.4736 0.5711 0.4184 0.7810 0.7273 0.5557 0.6165 1.0537 0.6844 0.8053 1.3547 0.9370 0.8911 0.9924 1.2121 0.8160 1.1689 1.5015 1.6834 1.3988 1.3139 1.3143 1.2575 1.2476 1.4091 1.0267 2.6011 1.2433 1.4024 1.0955 1.2913 1.3294 1.6242 1.7986 1.5969 1.7812 1.4609 1.8883 1.5924 1.9312 2.3844 1.4876 1.3891 1.3805 1.4064 1.4913 1.8638 1.9790 1.5886 1.5295 8.4414 8.5724 3.1497 5.3036 5.3655 5.4091 5.4302 5.9270 5.9242 6.0127 5.8397 5.9171 6.0942 6.0814 6.2517 6.3416 6.3596 6.4228 6.4821 6.5513 6.6149 1.0889 2.0367 0.4825 1.5193 1.8086 3.7094 0.4488 1.9217 1.7682 2.8476 0.6157 4.3648 1.9266 0.8844 5.4835 3.1089 0.3887 6.0331 1.7758 0.3360 1.0493 0.8272 57.2980 1.8340 4.6925 0.7026 28.9540 0.5996 2.6771 6.6954 0.7373 7.4983 6.2840 7.4704 4.3421 5.9704 8.9151 0.7568 31.3467 10.0223 54.9250 23.9201 15.7725 33.7487 5.8861 24.1105 93.1477 10.3386 27.1266 42.2247 62.8289 14.3687 31.4087 24.4656 45.2235 47.7365 56.9215 8.7767 14.9188 46.0011 1.2957 36.4847 56.6711 4.0082 5.3677 1.6729 4.3446 18.4878 71.0371 21.2960 8.0459 1.4982 7.7375 62.5583 495.3885 119.5606 201.3594 79.5229 141.1978 69.8657 162.1774 122.4345 37.0300 124.0498 73.3660 34.5556 2.1219 97.6630 4.3718 18.4138 46.0798 67.7833 30.9420 -0.03 0.02 -0.08 -0.02 0.01 -0.03 -0.02 0.02 -0.06 -0.02 -0.02 0.06 -0.02 -0.01 -0.00 -0.02 0.03 -0.12 -0.02 -0.03 0.10 -0.02 -0.02 0.10 -0.02 -0.02 0.06 -0.00 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