Gaussian 16 GINC-IRENE4896 PENASFRA cf3_benzopiperidine_prot AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 294.94721919999984 1 1 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,29,30,10,31,32,33,34,35,36,13/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,21.4/rA:36nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s29;s30;s30;s30;/rC:1.6755,4.097,-1.1563;.988,3.3141,-.8568;1.4301,2.0004,-.7864;-.3307,3.6313,-.5483;.5854,.9471,-.408;2.4615,1.7808,-1.0338;-1.1984,2.6231,-.1588;-.6815,4.6548,-.6062;-2.2282,2.8575,.0874;1.0833,-.5963,-.325;-1.046,-.5879,.3583;-.7191,1.3221,-.0904;-1.642,.2527,.3349;-2.2014,.4447,1.7136;-2.7112,-.0346,-.6789;-2.9778,-.7919,2.1361;-1.3542,.6472,2.3664;-2.8433,1.327,1.6787;-3.5009,-1.269,-.2729;-2.2034,-.1628,-1.635;-3.3436,.8538,-.7341;-4.0819,-1.1247,1.1332;-3.391,-.61,3.1303;-2.2844,-1.635,2.2306;-4.2897,-1.4259,-1.0115;-2.8443,-2.1454,-.3199;-4.5904,-2.0456,1.4249;-4.8338,-.327,1.1387;2.122,-.9826,-1.5093;1.6788,-.8983,1.1559;3.3485,-.3863,-1.4326;2.3851,-2.3129,-1.5892;1.6417,-.6422,-2.7419;2.154,-2.1516,1.3465;2.6667,-.0669,1.5699;.6831,-.7562,2.1099; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_benzopiperidine_prot.log nprocshared=128 mem=30GB chk=cf3_benzopiperidine_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cf3_benzopiperidine_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 29 30 30 30 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 35 36 1.0842 1.3879 1.3909 1.4022 1.0832 1.3861 1.0835 1.6238 1.3939 1.0845 1.3882 1.6219 1.6245 1.0307 1.4752 1.5002 1.5012 1.52 1.0885 1.0917 1.5206 1.0901 1.0919 1.5283 1.0919 1.0957 1.5283 1.0919 1.096 1.0916 1.0963 1.3659 1.3585 1.3659 1.3539 1.3559 1.3863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 10 31 31 32 10 10 10 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 119.7079 119.851 120.4409 122.1957 118.9205 118.8837 119.3363 120.6996 119.9637 122.8884 115.0324 122.0753 120.0697 118.6451 121.285 112.6724 109.6142 112.7426 124.3355 117.1352 118.5276 103.6516 107.4085 105.7291 113.9177 112.9304 112.3048 109.9858 106.543 107.0598 112.468 111.4727 109.0527 110.1743 106.4416 106.9139 112.3691 111.916 108.7356 111.3352 108.112 109.0687 111.1204 110.2556 106.8081 111.498 108.1291 109.062 111.1748 110.0409 106.7907 110.4638 110.176 109.4972 110.0781 109.5174 107.0414 115.4734 113.5935 111.9837 104.8832 104.9313 105.0119 115.4113 115.5617 110.1814 105.6014 104.4809 104.495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 30 30 30 5 5 5 29 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 31 32 33 31 32 33 34 35 36 34 35 36 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.8727 0.0087 0.0032 179.8845 -179.6103 0.1561 0.514 -179.7196 179.7791 -0.9251 -0.1022 179.1935 179.8117 -0.0535 0.0435 -179.8217 -37.6796 88.7365 143.0734 -90.5105 1.435 -179.055 -179.2629 0.2471 -0.9794 179.517 179.1571 -0.3465 68.7118 -170.0544 -51.2954 -56.0091 65.2248 -176.0162 -178.772 -54.9038 63.2216 -52.3958 71.4724 -170.4021 3.6972 120.09 -110.235 -176.7633 -60.3706 69.3045 -57.888 64.2693 -179.1564 -172.0703 -49.913 66.6612 57.9421 -179.9006 -63.3264 59.2939 -62.7899 -178.8795 171.9614 49.8775 -66.2121 -57.5456 -179.6295 64.2809 -56.2855 -178.6133 65.6035 -174.8585 62.8138 -52.9695 62.3028 -60.0249 -175.8082 55.4744 177.9853 -66.2463 173.9825 -63.5066 52.2618 -63.3362 59.1747 174.9431 55.0172 176.8539 -65.6741 175.5916 -62.5716 54.9004 -66.1809 55.6558 173.1278 -54.6065 -176.5009 66.0727 -175.3511 62.7545 -54.6719 66.5455 -55.3489 -172.7753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00472 0.00655 0.00680 0.00771 0.00819 0.01529 0.01835 0.01946 0.02015 0.02140 0.02176 0.02230 0.02236 0.02254 0.02273 0.02404 0.03016 0.03902 0.04226 0.04408 0.04479 0.04819 0.04875 0.05064 0.05566 0.05584 0.05769 0.06015 0.06767 0.07245 0.07576 0.07991 0.08038 0.08092 0.08290 0.08458 0.08608 0.08850 0.10188 0.11282 0.12073 0.12401 0.12726 0.15280 0.15934 0.15996 0.16074 0.16155 0.16337 0.17212 0.20503 0.21351 0.21700 0.22064 0.22168 0.22557 0.23073 0.23610 0.24641 0.24841 0.25517 0.25810 0.27795 0.28552 0.28705 0.29000 0.29934 0.31146 0.31672 0.32519 0.33670 0.34122 0.34243 0.34548 0.34595 0.34611 0.34629 0.34768 0.34893 0.35193 0.35342 0.35489 0.35580 0.35726 0.35902 0.37332 0.39032 0.40815 0.42395 0.44286 0.45322 0.46707 0.47454 0.48302 0.48369 0.49092 0.51233 0.52422 0.53448 0.59560 1.12320 -9.95616337e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A64 A65 A66 A67 A68 A69 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 D93 D94 D95 D96 D97 D98 D99 D100 2.04551 2.62126 2.61505 2.66484 2.04483 2.63179 2.04662 2.90494 2.66641 2.04569 2.60662 3.05768 3.06113 1.93033 2.78828 2.86347 2.86674 2.87156 2.05738 2.06077 2.87150 2.06037 2.06125 2.88737 2.06254 2.07003 2.88810 2.06265 2.07113 2.06094 2.06975 2.54957 2.53949 2.53805 2.49918 2.55100 2.60083 2.09181 2.10351 2.08768 2.13041 2.06285 2.08967 2.09659 2.10306 2.08338 1.99398 2.02962 2.25212 2.07902 2.09130 2.11285 2.13523 2.14803 1.99947 2.12943 2.10855 2.04265 1.89730 1.83847 1.82726 1.98659 1.95771 1.94467 1.91496 1.86229 1.86654 1.96715 1.94261 1.90590 1.91753 1.86055 1.85787 1.96538 1.95610 1.90093 1.94501 1.87621 1.91351 1.93740 1.93019 1.85880 1.94767 1.87736 1.90954 1.93713 1.92918 1.86015 1.93479 1.92031 1.91068 1.91932 1.91007 1.86742 1.91207 1.93672 1.99561 1.88253 1.87247 1.85997 2.02549 1.96051 1.87415 1.87455 1.87421 1.84488 3.11643 -0.00101 -0.04570 3.12005 3.12620 0.00346 0.00528 -3.11746 -2.97656 0.04603 0.14052 -3.12007 -3.10448 0.03227 0.01847 -3.12797 -0.60505 2.50253 2.67401 -0.50159 -0.00742 3.05503 2.99435 -0.22638 -0.03099 -3.09628 3.10565 0.04037 1.71811 -2.48832 -0.38407 -1.39215 0.68461 2.78885 -2.70639 -0.54036 1.48067 0.40361 2.56965 -1.69252 0.13085 2.17376 -1.88129 -3.08608 -1.04317 1.18497 -0.94564 1.19051 -3.05472 -3.02240 -0.88625 1.15171 1.02594 -3.12110 -1.08314 0.95854 -1.17589 3.08010 3.01285 0.87843 -1.14877 -1.02007 3.12869 1.10149 -0.98877 -3.11533 1.15401 -3.06130 1.09532 -0.91852 1.07368 -1.05288 -3.06672 0.97655 3.10519 -1.16398 3.04749 -1.10706 0.90696 -1.08515 1.04350 3.05751 0.95606 3.08290 -1.15278 3.04680 -1.10956 0.93796 -1.17712 0.94971 2.99722 -0.95023 -3.07764 1.15897 -3.04402 1.11175 -0.93482 1.17903 -0.94839 -2.99496 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00005 0.00001 0.00004 0.00003 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 2.04551 2.62127 2.61504 2.66485 2.04483 2.63179 2.04662 2.90494 2.66642 2.04569 2.60661 3.05767 3.06113 1.93032 2.78829 2.86345 2.86675 2.87156 2.05738 2.06078 2.87149 2.06037 2.06125 2.88737 2.06254 2.07003 2.88811 2.06265 2.07113 2.06094 2.06975 2.54955 2.53950 2.53805 2.49918 2.55098 2.60083 2.09180 2.10351 2.08768 2.13042 2.06281 2.08970 2.09659 2.10307 2.08338 1.99398 2.02961 2.25212 2.07902 2.09130 2.11285 2.13523 2.14801 1.99950 2.12944 2.10855 2.04264 1.89734 1.83846 1.82725 1.98658 1.95770 1.94467 1.91496 1.86229 1.86653 1.96715 1.94264 1.90589 1.91752 1.86055 1.85787 1.96538 1.95611 1.90092 1.94501 1.87621 1.91350 1.93742 1.93015 1.85881 1.94768 1.87736 1.90953 1.93715 1.92917 1.86015 1.93478 1.92031 1.91070 1.91932 1.91008 1.86741 1.91207 1.93666 1.99563 1.88252 1.87248 1.86001 2.02548 1.96053 1.87412 1.87456 1.87417 1.84493 3.11643 -0.00098 -0.04567 3.12010 3.12621 0.00346 0.00527 -3.11749 -2.97655 0.04602 0.14050 -3.12012 -3.10452 0.03226 0.01845 -3.12796 -0.60511 2.50243 2.67398 -0.50167 -0.00743 3.05505 2.99432 -0.22638 -0.03097 -3.09629 3.10571 0.04039 1.71805 -2.48842 -0.38415 -1.39216 0.68455 2.78882 -2.70627 -0.54021 1.48086 0.40369 2.56974 -1.69236 0.13095 2.17385 -1.88121 -3.08595 -1.04305 1.18508 -0.94562 1.19053 -3.05472 -3.02241 -0.88626 1.15168 1.02595 -3.12109 -1.08315 0.95850 -1.17591 3.08008 3.01285 0.87844 -1.14876 -1.02009 3.12868 1.10149 -0.98877 -3.11537 1.15397 -3.06130 1.09529 -0.91856 1.07368 -1.05292 -3.06677 0.97657 3.10523 -1.16395 3.04749 -1.10703 0.90698 -1.08514 1.04352 3.05753 0.95605 3.08287 -1.15281 3.04680 -1.10956 0.93794 -1.17711 0.94971 2.99721 -0.95023 -3.07763 1.15900 -3.04403 1.11175 -0.93481 1.17901 -0.94839 -2.99495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000370 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.336583e-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 R36 R37 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 29 30 30 30 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 35 36 1.0824 1.3871 1.3838 1.4102 1.0821 1.3927 1.083 1.5372 1.411 1.0825 1.3794 1.6181 1.6199 1.0215 1.4755 1.5153 1.517 1.5196 1.0887 1.0905 1.5195 1.0903 1.0908 1.5279 1.0915 1.0954 1.5283 1.0915 1.096 1.0906 1.0953 1.3492 1.3438 1.3431 1.3225 1.3499 1.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 10 31 31 32 10 10 10 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 119.8521 120.5221 119.6152 122.0638 118.1923 119.7295 120.126 120.4965 119.3688 114.2465 116.2886 129.037 119.1193 119.8226 121.0575 122.3396 123.0732 114.5614 122.0075 120.8108 117.0349 108.7074 105.3366 104.6941 113.8232 112.1685 111.4215 109.7191 106.7015 106.945 112.7094 111.3035 109.2001 109.8661 106.6018 106.4479 112.6079 112.0761 108.9151 111.4406 107.4991 109.6358 111.0047 110.5917 106.5012 111.5933 107.5648 109.4087 110.9896 110.5337 106.5787 110.8553 110.0257 109.474 109.9687 109.4389 106.9954 109.5536 110.9658 114.3399 107.861 107.2848 106.5685 116.0519 112.3291 107.3807 107.4039 107.3844 105.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 30 30 30 5 5 5 29 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 31 32 33 31 32 33 34 35 36 34 35 36 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 178.5583 -0.0577 -2.6182 178.7658 179.1182 0.1984 0.3027 -178.6171 -170.5441 2.6376 8.0513 -178.7671 -177.8735 1.8487 1.0584 -179.2194 -34.6669 143.3846 153.2097 -28.7388 -0.4251 175.0404 171.5638 -12.9706 -1.7757 -177.4038 177.9409 2.3128 98.4404 -142.57 -22.0058 -79.7644 39.2252 159.7894 -155.0647 -30.9601 84.836 23.1253 147.2298 -96.974 7.4972 124.547 -107.79 -176.8192 -59.7694 67.8936 -54.1812 68.2111 -175.0225 -173.1706 -50.7783 65.988 58.7821 -178.8256 -62.0592 54.9202 -67.3733 176.4768 172.6236 50.3301 -65.8198 -58.4459 179.2606 63.1107 -56.6523 -178.4954 66.1198 -175.3996 62.7573 -52.6275 61.5175 -60.3256 -175.7103 55.9523 177.9144 -66.6912 174.6082 -63.4296 51.9647 -62.1743 59.7879 175.1822 54.7783 176.6369 -66.0493 174.5685 -63.5729 53.7409 -67.4442 54.4143 171.7281 -54.4441 -176.336 66.4043 -174.4096 63.6986 -53.5612 67.5532 -54.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 9 No pseudopotential on this center. 36 36 36 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 0 0 0 294.94721919999984 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0|6D+1|6D-1|6D+2|6D-2|35 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|36 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 0.26998 0.48455 -0.00792 -0.04686 0.00781 0.01025 0.00661 1.10441 0.88464 0.22926 0.23512 0.17547 0.75888 0.52033 0.52983 0.44320 0.46410 0.20318 0.20944 0.32152 0.42228 0.03644 0.12105 0.00837 0.00469 0.00789 0.00852 0.01646 0.01993 1.10451 0.88461 0.22675 0.23691 0.16673 0.76546 0.51911 0.53059 0.42131 0.46322 0.28732 0.18027 0.30373 -0.19575 0.14708 -0.00729 0.01679 0.00526 0.00570 0.01261 0.01987 0.01637 1.10448 0.88461 0.23114 0.23462 0.16814 0.76528 0.52339 0.53151 0.42601 0.45763 0.18769 0.25955 0.29402 0.20613 0.01822 0.11978 0.00623 0.00670 0.00949 0.00674 0.01745 0.01886 1.10436 0.88477 0.22014 0.23353 0.18456 0.74567 0.51253 0.54486 0.46440 0.42754 0.17898 0.26617 0.35886 -0.14084 -0.17807 -0.25246 -0.03452 0.00714 0.01035 0.00713 0.01521 0.01407 0.27176 0.47682 0.00004 -0.06567 0.01430 0.00476 0.00656 1.10436 0.88462 0.22894 0.23466 0.18084 0.75347 0.51898 0.52324 0.45237 0.45892 0.26840 0.15226 0.34033 -0.01929 0.15284 -0.15867 0.02004 0.00515 0.00604 0.01058 0.01959 0.01440 0.27015 0.48377 -0.01418 -0.06103 0.00570 0.01397 0.00481 0.27077 0.48217 0.01759 -0.03700 0.01435 0.00482 0.00648 1.13284 0.85360 0.13272 0.16489 0.15808 0.69378 0.28472 0.34572 0.34860 0.27734 0.09246 0.03966 0.04691 0.04224 -0.06300 -0.01085 -0.03791 0.01260 0.01724 0.03087 0.01802 0.01469 0.26552 0.38403 0.01364 0.18481 0.01115 0.02127 0.00749 1.10453 0.88459 0.22050 0.21642 0.18675 0.75660 0.51097 0.50144 0.46684 0.42833 0.16009 0.12490 0.34672 0.01068 -0.27842 0.28635 -0.02543 0.00711 0.01284 0.01425 0.02134 0.03130 1.09544 0.89590 0.26107 0.26297 0.25908 0.86092 0.60536 0.60813 0.60931 0.68374 0.42072 0.40958 0.40026 -0.41602 -0.06579 0.02042 -0.09793 0.00916 0.00788 0.00555 0.00456 0.00971 1.10450 0.88473 0.22674 0.22886 0.16943 0.74737 0.53855 0.54244 0.43034 0.50580 0.31814 0.30372 0.15961 -0.03990 0.04807 0.02215 -0.02603 0.01927 0.01761 0.00839 0.00991 0.01520 1.10451 0.88472 0.19271 0.23001 0.20125 0.74904 0.47545 0.54509 0.48853 0.50070 0.21140 0.30862 0.26101 -0.01667 0.00386 0.03253 0.02636 0.01296 0.02150 0.00733 0.01269 0.01628 1.10428 0.88497 0.21304 0.20871 0.21949 0.72977 0.51723 0.50682 0.52219 0.50424 0.25818 0.25668 0.33965 0.08791 -0.05087 0.01491 -0.01665 0.01353 0.01022 0.00709 0.00763 0.01833 0.27194 0.46014 -0.03626 -0.02370 0.01009 0.00460 0.00653 0.27328 0.46047 0.00066 0.00233 0.00770 0.01032 0.00292 1.10428 0.88499 0.21712 0.20801 0.21591 0.72982 0.51872 0.50446 0.52303 0.50322 0.33801 0.24469 0.27026 0.03403 0.02876 -0.02966 -0.04050 0.01285 0.01428 0.00806 0.00666 0.01489 0.27169 0.46592 -0.01839 -0.00585 0.00470 0.00438 0.01182 0.27296 0.45898 -0.00936 -0.00787 0.00682 0.01024 0.00370 1.10429 0.88504 0.21163 0.22325 0.20451 0.72916 0.50991 0.52604 0.50543 0.49985 0.25500 0.39060 0.19824 0.34912 -0.04830 0.07667 -0.05621 0.01532 0.01339 0.00775 0.00509 0.01609 0.27011 0.47202 -0.00345 -0.02575 0.00582 0.00482 0.01192 0.27113 0.47382 0.00733 -0.01165 0.00735 0.00981 0.00440 0.27004 0.47141 -0.00415 -0.03735 0.00974 0.00486 0.00796 0.27094 0.47575 0.01526 -0.00974 0.00707 0.01027 0.00421 0.27187 0.47453 -0.00066 -0.02565 0.00653 0.01063 0.00518 0.27197 0.47988 0.02646 0.02361 0.00811 0.00895 0.00426 1.10522 0.88469 0.19648 0.16509 0.18669 0.79488 0.49505 0.43671 0.47795 0.28067 0.17954 0.15048 0.15800 0.37868 0.01585 0.01447 0.03804 0.05424 0.04995 0.05393 0.06080 0.04512 1.10525 0.88462 0.15845 0.18611 0.20213 0.79593 0.42316 0.47391 0.50397 0.30161 0.14242 0.17384 0.17816 0.27752 0.04248 0.01763 0.03311 0.04721 0.04790 0.05296 0.04632 0.06467 1.07787 0.91680 0.34192 0.41845 0.41334 1.08908 0.70614 0.82693 0.81930 0.89430 0.44945 0.61260 0.59651 -0.13319 -0.02687 -0.00418 0.00669 0.00065 0.00162 0.00025 0.00169 0.00117 1.07787 0.91680 0.42427 0.32537 0.42481 1.08867 0.83596 0.68220 0.83698 0.89220 0.62549 0.40499 0.62197 -0.12431 -0.00033 -0.01524 0.00229 0.00081 0.00006 0.00116 0.00237 0.00109 1.07787 0.91680 0.42575 0.40920 0.34016 1.08825 0.83861 0.81233 0.70455 0.88882 0.62507 0.58926 0.44176 -0.11073 0.00101 -0.00266 -0.02132 0.00224 0.00097 0.00182 0.00024 0.00020 1.07787 0.91679 0.36436 0.38907 0.42129 1.08914 0.74358 0.78195 0.83265 0.89098 0.47959 0.54097 0.60526 -0.10777 -0.01280 -0.01219 -0.00742 0.00084 0.00098 0.00064 0.00128 0.00231 1.07787 0.91678 0.41458 0.40496 0.35550 1.08699 0.81912 0.80588 0.72755 0.89881 0.61745 0.57831 0.47681 -0.13762 -0.02350 0.00417 -0.02739 0.00162 0.00106 0.00190 0.00034 0.00040 1.07787 0.91678 0.36444 0.38737 0.42187 1.08669 0.74047 0.77478 0.83070 0.91155 0.51726 0.56402 0.62497 -0.14615 -0.04379 -0.01698 0.00053 0.00065 0.00070 0.00059 0.00087 0.00199 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 34 35 36 H C C C C H C H H B H C N C C C H H C H H C H H H H H H C C F F F F F F 0.275574 -0.725001 -0.111143 -0.477688 0.425611 0.291423 -0.152089 0.296820 0.240816 0.404762 0.112089 0.011330 0.149976 -0.234917 -0.269898 -0.357342 0.306671 0.242319 -0.311894 0.265732 0.264532 -0.621861 0.264512 0.237815 0.277484 0.226238 0.257574 0.176747 -0.222520 -0.159360 -0.010517 -0.025484 -0.030183 0.000638 -0.001575 -0.017191 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.488983 -0.486844 -0.485098 -0.432932 -0.427162 -0.116038 -0.039200 -0.018480 -0.005254 0.006996 1.328899 1.373326 1.253767 1.193242 1.220978 1.301034 1.314032 1.454270 0.207928 0.229835 1.178947721422D+03 -9.3340 5.6442 1.3364 10.9893 -89.4000 -95.1685 -112.5180 5.3608 -6.7487 -5.2713 9.6289 3.8603 -13.4892 5.3608 -6.7487 -5.2713 -72.2170 54.6185 22.4210 -6.3443 -1.8975 19.0141 -15.7313 -10.9786 -20.5761 -9.4895 -3332.1076 -1723.9451 -1227.6318 138.6537 461.3569 78.5086 105.0573 469.9761 218.7907 -870.8230 -748.6301 -544.4745 46.5466 132.5781 47.1407 0 -1182.894778 8.902E-9 1.602E-5 7.1588208,2.8700677,-10.0288885,3.9856335,-5.0174844,-3.9191125 C01 [X(C13H15B1F6N1)] -3.7806221 2.2578268 0.5209548 -0.000006938 0.000018491 0.000035058 -0.000009645 0.000017114 0.000026929 0.000002108 0.000012374 0.000022536 -0.000006546 0.000008215 0.000019508 0.000006516 0.000004642 0.000014719 0.000001698 0.000029455 0.000030625 -0.000006964 -0.000005341 0.000010204 -0.000015158 0.000004931 0.000024336 -0.000012273 -0.000005800 0.000008530 0.000011186 -0.000002557 0.000004318 -0.000003691 0.000000361 -0.000003066 -0.000010029 0.000012281 0.000005837 -0.000000686 -0.000006331 0.000001001 -0.000009367 -0.000020104 -0.000010951 0.000001691 -0.000005617 -0.000014509 -0.000008210 -0.000019739 -0.000014249 -0.000017007 -0.000013390 -0.000000458 -0.000014911 -0.000011107 -0.000008630 0.000009955 -0.000009260 -0.000024902 0.000013515 0.000003654 -0.000010156 0.000002702 -0.000007791 -0.000013198 -0.000000691 -0.000021329 -0.000026826 -0.000014130 -0.000026307 -0.000018637 -0.000008686 -0.000020824 -0.000022341 0.000015279 -0.000010639 -0.000031756 0.000012735 -0.000004852 -0.000023336 0.000000625 -0.000023751 -0.000034361 -0.000006186 -0.000027420 -0.000026685 0.000013464 0.000029740 0.000005869 -0.000004468 0.000025501 0.000023026 0.000006965 0.000026065 0.000025422 0.000019701 0.000021177 0.000020517 0.000020492 0.000036637 0.000013701 0.000000866 0.000003821 0.000002813 0.000000123 -0.000002549 0.000002282 0.000015967 -0.000009750 -0.000013171 294.94721919999984 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,29,30,10,31,32,33,34,35,36,13/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,21.4/rA:36nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s29;s30;s30;s30;/rC:1.5041,4.1565,-1.5344;.8908,3.3634,-1.1264;1.3832,2.0677,-1.0732;-.3919,3.6264,-.6787;.6363,1.005,-.5242;2.3816,1.8845,-1.448;-1.1805,2.5962,-.1722;-.7988,4.6286,-.7343;-2.1936,2.8136,.1412;1.4308,-.2989,-.346;-1.0517,-.6116,.4742;-.6662,1.3195,-.0822;-1.5734,.2641,.408;-2.1101,.5173,1.8022;-2.6936,-.0285,-.5722;-2.8914,-.6957,2.2789;-1.2506,.7381,2.433;-2.7471,1.4003,1.7421;-3.4852,-1.2387,-.1055;-2.2245,-.1839,-1.5441;-3.3084,.8714,-.6162;-4.0217,-1.0471,1.3127;-3.2828,-.4647,3.2713;-2.212,-1.5459,2.4026;-4.3006,-1.3924,-.8146;-2.8515,-2.1313,-.1595;-4.5286,-1.9538,1.6448;-4.7669,-.2445,1.3151;2.5858,-.7573,-1.3823;1.2168,-1.2999,.9095;3.7954,-.4232,-.8869;2.5681,-2.0887,-1.5639;2.487,-.2031,-2.6017;2.2474,-2.0672,1.2228;.8456,-.6449,2.0301;.1649,-2.131,.5981; Gaussian 16 GINC-IRENE4896 PENASFRA cf3_benzopiperidine_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.94721919999984 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,29,30,10,31,32,33,34,35,36,13/E:(4,5)(8,9)(12,13)(15,16,17,18,19,20)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,21.4/rA:36nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;s29;s29;s29;s30;s30;s30;/rC:1.5041,4.1565,-1.5344;.8908,3.3634,-1.1264;1.3832,2.0677,-1.0732;-.3919,3.6264,-.6787;.6363,1.005,-.5242;2.3816,1.8845,-1.448;-1.1805,2.5962,-.1722;-.7988,4.6286,-.7343;-2.1936,2.8136,.1412;1.4308,-.2989,-.346;-1.0517,-.6116,.4742;-.6662,1.3195,-.0822;-1.5734,.2641,.408;-2.1101,.5173,1.8022;-2.6936,-.0285,-.5722;-2.8914,-.6957,2.2789;-1.2506,.7381,2.433;-2.7471,1.4003,1.7421;-3.4852,-1.2387,-.1055;-2.2245,-.1839,-1.5441;-3.3084,.8714,-.6162;-4.0217,-1.0471,1.3127;-3.2828,-.4647,3.2713;-2.212,-1.5459,2.4026;-4.3006,-1.3924,-.8146;-2.8515,-2.1313,-.1595;-4.5286,-1.9538,1.6448;-4.7669,-.2445,1.3151;2.5858,-.7573,-1.3823;1.2168,-1.2999,.9095;3.7954,-.4232,-.8869;2.5681,-2.0887,-1.5639;2.487,-.2031,-2.6017;2.2474,-2.0672,1.2228;.8456,-.6449,2.0301;.1649,-2.131,.5981; cf3_benzopiperidine_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 29 30 30 30 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 35 36 1.0824 1.3871 1.3838 1.4102 1.0821 1.3927 1.083 1.5372 1.411 1.0825 1.3794 1.6181 1.6199 1.0215 1.4755 1.5153 1.517 1.5196 1.0887 1.0905 1.5195 1.0903 1.0908 1.5279 1.0915 1.0954 1.5283 1.0915 1.096 1.0906 1.0953 1.3492 1.3438 1.3431 1.3225 1.3499 1.3763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 10 31 31 32 10 10 10 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 119.8521 120.5221 119.6152 122.0638 118.1923 119.7295 120.126 120.4965 119.3688 114.2465 116.2886 129.037 119.1193 119.8226 121.0575 122.3396 123.0732 114.5614 122.0075 120.8108 117.0349 108.7074 105.3366 104.6941 113.8232 112.1685 111.4215 109.7191 106.7015 106.945 112.7094 111.3035 109.2001 109.8661 106.6018 106.4479 112.6079 112.0761 108.9151 111.4406 107.4991 109.6358 111.0047 110.5917 106.5012 111.5933 107.5648 109.4087 110.9896 110.5337 106.5787 110.8553 110.0257 109.474 109.9687 109.4389 106.9954 109.5536 110.9658 114.3399 107.861 107.2848 106.5685 116.0519 112.3291 107.3807 107.4039 107.3844 105.7041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 30 30 30 5 5 5 29 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 31 32 33 31 32 33 34 35 36 34 35 36 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 178.5583 -0.0577 -2.6182 178.7658 179.1182 0.1984 0.3027 -178.6171 -170.5441 2.6376 8.0513 -178.7671 -177.8735 1.8487 1.0584 -179.2194 -34.6669 143.3846 153.2097 -28.7388 -0.4251 175.0404 171.5638 -12.9706 -1.7757 -177.4038 177.9409 2.3128 98.4404 -142.57 -22.0058 -79.7644 39.2252 159.7894 -155.0647 -30.9601 84.836 23.1253 147.2298 -96.974 7.4972 124.547 -107.79 -176.8192 -59.7694 67.8936 -54.1812 68.2111 -175.0225 -173.1706 -50.7783 65.988 58.7821 -178.8256 -62.0592 54.9202 -67.3733 176.4768 172.6236 50.3301 -65.8198 -58.4459 179.2606 63.1107 -56.6523 -178.4954 66.1198 -175.3996 62.7573 -52.6275 61.5175 -60.3256 -175.7103 55.9523 177.9144 -66.6912 174.6082 -63.4296 51.9647 -62.1743 59.7879 175.1822 54.7783 176.6369 -66.0493 174.5685 -63.5729 53.7409 -67.4442 54.4143 171.7281 -54.4441 -176.336 66.4043 -174.4096 63.6986 -53.5612 67.5532 -54.3387 -171.5984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00316 0.00459 0.00490 0.00632 0.00683 0.00867 0.01466 0.01498 0.01577 0.01745 0.01792 0.02041 0.02329 0.02391 0.02599 0.02793 0.02880 0.02934 0.03753 0.03828 0.03969 0.04044 0.04086 0.04372 0.04464 0.04539 0.05103 0.05195 0.05480 0.05726 0.06466 0.06786 0.06829 0.07050 0.07237 0.07419 0.07957 0.08285 0.08385 0.09216 0.10302 0.10518 0.11471 0.11829 0.12238 0.12549 0.12685 0.12993 0.14410 0.16935 0.17880 0.18065 0.18424 0.19223 0.19812 0.20078 0.20237 0.20716 0.20971 0.22057 0.22790 0.23150 0.24030 0.25090 0.25241 0.25845 0.26604 0.27623 0.28187 0.28662 0.29608 0.30608 0.31000 0.33324 0.33486 0.33552 0.33747 0.33848 0.34355 0.34474 0.34536 0.34588 0.34728 0.34828 0.34970 0.35360 0.35449 0.36395 0.36504 0.36626 0.36708 0.36984 0.38440 0.42086 0.43077 0.44299 0.47062 0.48630 0.52163 0.52314 0.52846 1.02543 Angle between quadratic step and forces= 75.29 degrees. 1 2 0.00031027 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A64 A65 A66 A67 A68 A69 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 D93 D94 D95 D96 D97 D98 D99 D100 2.04551 2.62126 2.61505 2.66484 2.04483 2.63179 2.04662 2.90494 2.66641 2.04569 2.60662 3.05768 3.06113 1.93033 2.78828 2.86347 2.86674 2.87156 2.05738 2.06077 2.87150 2.06037 2.06125 2.88737 2.06254 2.07003 2.88810 2.06265 2.07113 2.06094 2.06975 2.54957 2.53949 2.53805 2.49918 2.55100 2.60083 2.09181 2.10351 2.08768 2.13041 2.06285 2.08967 2.09659 2.10306 2.08338 1.99398 2.02962 2.25212 2.07902 2.09130 2.11285 2.13523 2.14803 1.99947 2.12943 2.10855 2.04265 1.89730 1.83847 1.82726 1.98659 1.95771 1.94467 1.91496 1.86229 1.86654 1.96715 1.94261 1.90590 1.91753 1.86055 1.85787 1.96538 1.95610 1.90093 1.94501 1.87621 1.91351 1.93740 1.93019 1.85880 1.94767 1.87736 1.90954 1.93713 1.92918 1.86015 1.93479 1.92031 1.91068 1.91932 1.91007 1.86742 1.91207 1.93672 1.99561 1.88253 1.87247 1.85997 2.02549 1.96051 1.87415 1.87455 1.87421 1.84488 3.11643 -0.00101 -0.04570 3.12005 3.12620 0.00346 0.00528 -3.11746 -2.97656 0.04603 0.14052 -3.12007 -3.10448 0.03227 0.01847 -3.12797 -0.60505 2.50253 2.67401 -0.50159 -0.00742 3.05503 2.99435 -0.22638 -0.03099 -3.09628 3.10565 0.04037 1.71811 -2.48832 -0.38407 -1.39215 0.68461 2.78885 -2.70639 -0.54036 1.48067 0.40361 2.56965 -1.69252 0.13085 2.17376 -1.88129 -3.08608 -1.04317 1.18497 -0.94564 1.19051 -3.05472 -3.02240 -0.88625 1.15171 1.02594 -3.12110 -1.08314 0.95854 -1.17589 3.08010 3.01285 0.87843 -1.14877 -1.02007 3.12869 1.10149 -0.98877 -3.11533 1.15401 -3.06130 1.09532 -0.91852 1.07368 -1.05288 -3.06672 0.97655 3.10519 -1.16398 3.04749 -1.10706 0.90696 -1.08515 1.04350 3.05751 0.95606 3.08290 -1.15278 3.04680 -1.10956 0.93796 -1.17712 0.94971 2.99722 -0.95023 -3.07764 1.15897 -3.04402 1.11175 -0.93482 1.17903 -0.94839 -2.99496 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00000 0.00002 0.00005 -0.00009 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00001 -0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 0.00006 -0.00002 0.00007 -0.00008 0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00016 -0.00019 -0.00014 -0.00016 -0.00005 -0.00013 -0.00007 -0.00016 0.00001 0.00010 0.00002 0.00010 -0.00009 -0.00015 -0.00009 -0.00006 -0.00012 -0.00007 0.00031 0.00038 0.00044 0.00029 0.00035 0.00041 0.00040 0.00039 0.00040 0.00032 0.00031 0.00032 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 -0.00006 -0.00005 -0.00008 0.00005 0.00006 0.00010 0.00006 0.00007 0.00010 0.00007 0.00009 0.00012 -0.00002 -0.00009 -0.00012 -0.00001 -0.00008 -0.00011 0.00001 -0.00006 -0.00009 0.00000 0.00007 0.00006 -0.00002 0.00005 0.00004 -0.00001 0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00008 0.00003 0.00002 0.00008 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00010 -0.00004 -0.00004 -0.00011 -0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00000 0.00002 0.00005 -0.00009 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00005 0.00001 -0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 0.00006 -0.00002 0.00007 -0.00008 0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00016 -0.00019 -0.00014 -0.00016 -0.00005 -0.00013 -0.00007 -0.00016 0.00001 0.00010 0.00002 0.00010 -0.00009 -0.00015 -0.00009 -0.00006 -0.00012 -0.00007 0.00031 0.00038 0.00044 0.00029 0.00035 0.00041 0.00040 0.00039 0.00040 0.00032 0.00031 0.00032 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 -0.00006 -0.00005 -0.00008 0.00005 0.00006 0.00010 0.00006 0.00007 0.00010 0.00007 0.00009 0.00012 -0.00002 -0.00009 -0.00012 -0.00001 -0.00008 -0.00011 0.00001 -0.00006 -0.00009 0.00000 0.00007 0.00006 -0.00002 0.00005 0.00004 -0.00001 0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00008 0.00003 0.00002 0.00008 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00010 -0.00004 -0.00004 -0.00011 -0.00005 -0.00005 2.04551 2.62127 2.61504 2.66483 2.04483 2.63180 2.04662 2.90494 2.66642 2.04569 2.60660 3.05765 3.06111 1.93032 2.78829 2.86343 2.86675 2.87156 2.05739 2.06078 2.87148 2.06037 2.06124 2.88737 2.06254 2.07003 2.88810 2.06265 2.07113 2.06094 2.06975 2.54957 2.53950 2.53805 2.49920 2.55096 2.60083 2.09180 2.10352 2.08769 2.13041 2.06281 2.08971 2.09659 2.10307 2.08337 1.99398 2.02961 2.25213 2.07902 2.09129 2.11286 2.13521 2.14801 1.99952 2.12945 2.10851 2.04266 1.89732 1.83844 1.82727 1.98662 1.95766 1.94469 1.91497 1.86228 1.86656 1.96716 1.94262 1.90588 1.91752 1.86054 1.85785 1.96537 1.95614 1.90091 1.94501 1.87621 1.91352 1.93745 1.93010 1.85882 1.94770 1.87736 1.90951 1.93717 1.92913 1.86016 1.93473 1.92030 1.91073 1.91931 1.91012 1.86740 1.91205 1.93667 1.99563 1.88252 1.87247 1.86003 2.02546 1.96058 1.87407 1.87457 1.87417 1.84494 3.11642 -0.00098 -0.04569 3.12009 3.12617 0.00345 0.00525 -3.11748 -2.97650 0.04607 0.14054 -3.12007 -3.10445 0.03230 0.01849 -3.12795 -0.60521 2.50235 2.67388 -0.50175 -0.00747 3.05490 2.99428 -0.22654 -0.03098 -3.09618 3.10567 0.04047 1.71802 -2.48846 -0.38416 -1.39222 0.68449 2.78879 -2.70608 -0.53998 1.48111 0.40390 2.57000 -1.69210 0.13125 2.17415 -1.88089 -3.08576 -1.04286 1.18529 -0.94570 1.19045 -3.05480 -3.02248 -0.88633 1.15161 1.02588 -3.12115 -1.08321 0.95859 -1.17582 3.08020 3.01291 0.87850 -1.14867 -1.02000 3.12878 1.10161 -0.98879 -3.11542 1.15389 -3.06131 1.09524 -0.91863 1.07369 -1.05294 -3.06681 0.97655 3.10526 -1.16392 3.04747 -1.10701 0.90700 -1.08516 1.04355 3.05756 0.95611 3.08289 -1.15279 3.04688 -1.10953 0.93798 -1.17704 0.94974 2.99724 -0.95028 -3.07764 1.15898 -3.04412 1.11171 -0.93486 1.17892 -0.94844 -2.99500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001337 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.154058e-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 R35 R36 R37 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 29 29 29 30 30 30 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 31 32 33 34 35 36 1.0824 1.3871 1.3838 1.4102 1.0821 1.3927 1.083 1.5372 1.411 1.0825 1.3794 1.6181 1.6199 1.0215 1.4755 1.5153 1.517 1.5196 1.0887 1.0905 1.5195 1.0903 1.0908 1.5279 1.0915 1.0954 1.5283 1.0915 1.096 1.0906 1.0953 1.3492 1.3438 1.3431 1.3225 1.3499 1.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 10 10 10 31 31 32 10 10 10 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 119.8521 120.5221 119.6152 122.0638 118.1923 119.7295 120.126 120.4965 119.3688 114.2465 116.2886 129.037 119.1193 119.8226 121.0575 122.3396 123.0732 114.5614 122.0075 120.8108 117.0349 108.7074 105.3366 104.6941 113.8232 112.1685 111.4215 109.7191 106.7015 106.945 112.7094 111.3035 109.2001 109.8661 106.6018 106.4479 112.6079 112.0761 108.9151 111.4406 107.4991 109.6358 111.0047 110.5917 106.5012 111.5933 107.5648 109.4087 110.9896 110.5337 106.5787 110.8553 110.0257 109.474 109.9687 109.4389 106.9954 109.5536 110.9658 114.3399 107.861 107.2848 106.5685 116.0519 112.3291 107.3807 107.4039 107.3844 105.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 30 30 30 5 5 5 29 29 29 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 29 29 29 29 29 29 30 30 30 30 30 30 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 31 32 33 31 32 33 34 35 36 34 35 36 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 178.5583 -0.0577 -2.6182 178.7658 179.1182 0.1984 0.3027 -178.6171 -170.5441 2.6376 8.0513 -178.7671 -177.8735 1.8487 1.0584 -179.2194 -34.6669 143.3846 153.2097 -28.7388 -0.4251 175.0404 171.5638 -12.9706 -1.7757 -177.4038 177.9409 2.3128 98.4404 -142.57 -22.0058 -79.7644 39.2252 159.7894 -155.0647 -30.9601 84.836 23.1253 147.2298 -96.974 7.4972 124.547 -107.79 -176.8192 -59.7694 67.8936 -54.1812 68.2111 -175.0225 -173.1706 -50.7783 65.988 58.7821 -178.8256 -62.0592 54.9202 -67.3733 176.4768 172.6236 50.3301 -65.8198 -58.4459 179.2606 63.1107 -56.6523 -178.4954 66.1198 -175.3996 62.7573 -52.6275 61.5175 -60.3256 -175.7103 55.9523 177.9144 -66.6912 174.6082 -63.4296 51.9647 -62.1743 59.7879 175.1822 54.7783 176.6369 -66.0493 174.5685 -63.5729 53.7409 -67.4442 54.4143 171.7281 -54.4441 -176.336 66.4043 -174.4096 63.6986 -53.5612 67.5532 -54.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.082440 0.000000 2.142546 1.387112 0.000000 2.146655 1.383823 2.395035 0.000000 3.421369 2.447341 1.410173 2.820111 0.000000 2.437166 2.124427 1.082080 3.364322 2.161691 0.000000 3.390710 2.406055 2.768296 1.392683 2.440645 3.850020 0.000000 2.483185 2.146873 3.381395 1.083025 3.903077 4.260790 2.142883 0.000000 4.275943 3.379693 3.850249 2.139801 3.423793 4.931655 1.082531 2.450684 0.000000 4.611817 3.783278 2.476307 4.340640 1.537229 2.624083 3.902656 5.422345 4.802214 0.000000 5.770766 4.704874 3.937245 4.441316 2.541579 4.659709 3.274869 5.383668 3.625903 2.633071 0.000000 3.855899 2.773477 2.396251 2.398523 1.411002 3.387317 1.379362 3.375316 2.148301 2.661994 2.046298 0.000000 5.328674 4.246425 3.766734 3.725832 2.510130 4.659648 2.435137 4.577481 2.637416 3.148081 1.021486 1.475493 0.000000 6.118771 5.067767 4.782765 4.332863 3.632198 5.710386 3.014068 5.005592 2.835354 4.221206 2.039187 2.505852 1.515280 0.000000 6.005098 4.965910 4.611450 4.320593 3.486976 5.494027 3.055983 5.030420 2.972696 4.139420 2.032462 2.483465 1.517013 2.505293 0.000000 7.576688 6.509806 6.094725 5.803076 4.816122 6.953590 4.446607 6.465780 4.168013 5.072384 2.578539 3.819357 2.481724 1.519563 2.934875 0.000000 5.917284 4.913947 4.582386 4.331558 3.518067 5.437786 3.200730 5.037010 3.232551 3.998497 2.387102 2.646833 2.104661 1.088721 3.420731 2.184435 0.000000 6.033622 5.031498 5.042877 4.045056 4.091457 6.059280 2.747552 4.511071 2.206048 4.970129 2.920611 2.768506 2.109148 1.090512 2.720399 2.168494 1.776355 0.000000 7.486203 6.432014 5.964043 5.793622 4.711294 6.780534 4.474710 6.483600 4.260363 5.010730 2.578969 3.806762 2.485355 2.934935 1.519531 2.516546 3.917273 3.304983 0.000000 5.722057 4.739516 4.278652 4.315742 3.261593 5.050096 3.271294 5.084136 3.438973 3.848319 2.373156 2.612584 2.106000 3.420919 1.090299 3.914390 4.197128 3.685377 2.184378 0.000000 5.898785 4.909581 4.863263 4.012477 3.948102 5.839068 2.774984 4.519813 2.364097 4.889033 2.912244 2.732630 2.104314 2.722194 1.090766 3.318374 3.681051 2.481223 2.178213 1.774700 0.000000 8.106620 7.038003 6.678823 6.243553 5.411277 7.564200 4.852940 6.840314 4.429382 5.748020 3.116623 4.336502 2.920900 2.518142 2.520722 1.527931 3.481477 2.792621 1.528317 3.483681 2.812445 0.000000 8.207603 7.170263 6.859968 6.379414 5.650242 7.737951 5.064280 6.939484 4.661716 5.943877 3.580941 4.612559 3.413477 2.120788 3.912827 1.091450 2.505831 2.470612 3.470286 4.938320 4.110809 2.172870 0.000000 7.863010 6.795742 6.169651 6.289673 4.815181 6.906200 4.985092 7.068340 4.911227 4.730647 2.436771 4.095617 2.768115 2.151210 3.374036 1.095411 2.478292 3.066469 2.829481 4.175118 4.019818 2.170669 1.752246 0.000000 8.062496 7.047413 6.659219 6.362769 5.495955 7.469372 5.104648 6.965742 4.800419 5.853568 3.581363 4.593446 3.417086 3.910636 2.121659 3.470031 4.938460 4.092591 1.091508 2.510596 2.479628 2.173065 4.311732 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4.812063 5.328791 3.416088 1.376299 4.278111 3.232847 4.398644 2.175062 2.173077 0.000000 0.4136313 0.2518143 0.1911240 1 -1182.89477803 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.84D-14 1.00D-09 XBig12= 8.72D+01 4.58D+00. AX will form 53 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.84D-14 1.00D-09 XBig12= 8.91D+00 4.54D-01. 108 vectors produced by pass 2 Test12= 3.84D-14 1.00D-09 XBig12= 2.91D-01 1.16D-01. 108 vectors produced by pass 3 Test12= 3.84D-14 1.00D-09 XBig12= 3.46D-03 9.03D-03. 108 vectors produced by pass 4 Test12= 3.84D-14 1.00D-09 XBig12= 4.24D-05 7.97D-04. 108 vectors produced by pass 5 Test12= 3.84D-14 1.00D-09 XBig12= 3.37D-07 5.12D-05. 107 vectors produced by pass 6 Test12= 3.84D-14 1.00D-09 XBig12= 2.22D-09 4.00D-06. 45 vectors produced by pass 7 Test12= 3.84D-14 1.00D-09 XBig12= 1.32D-11 2.48D-07. 3 vectors produced by pass 8 Test12= 3.84D-14 1.00D-09 XBig12= 7.23D-14 1.63D-08. 2 vectors produced by pass 9 Test12= 3.84D-14 1.00D-09 XBig12= 3.94D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 805 with 111 vectors. Isotropic polarizability for W= 0.000000 185.75 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 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|35 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|36 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 0.26998 0.48455 -0.00792 -0.04686 0.00781 0.01025 0.00661 1.10441 0.88464 0.22926 0.23512 0.17547 0.75888 0.52033 0.52983 0.44320 0.46410 0.20318 0.20944 0.32152 0.42228 0.03644 0.12105 0.00837 0.00469 0.00789 0.00852 0.01646 0.01993 1.10451 0.88461 0.22675 0.23691 0.16673 0.76546 0.51911 0.53059 0.42131 0.46322 0.28732 0.18027 0.30373 -0.19575 0.14708 -0.00729 0.01679 0.00526 0.00570 0.01261 0.01987 0.01637 1.10448 0.88461 0.23114 0.23462 0.16814 0.76528 0.52339 0.53151 0.42601 0.45763 0.18769 0.25955 0.29402 0.20613 0.01822 0.11978 0.00623 0.00670 0.00949 0.00674 0.01745 0.01886 1.10436 0.88477 0.22014 0.23353 0.18456 0.74567 0.51253 0.54486 0.46440 0.42754 0.17898 0.26617 0.35886 -0.14084 -0.17807 -0.25246 -0.03452 0.00714 0.01035 0.00713 0.01521 0.01407 0.27176 0.47682 0.00004 -0.06567 0.01430 0.00476 0.00656 1.10436 0.88462 0.22894 0.23466 0.18084 0.75347 0.51898 0.52324 0.45237 0.45892 0.26840 0.15226 0.34033 -0.01929 0.15284 -0.15867 0.02004 0.00515 0.00604 0.01058 0.01959 0.01440 0.27015 0.48377 -0.01418 -0.06103 0.00570 0.01397 0.00481 0.27077 0.48217 0.01759 -0.03700 0.01435 0.00482 0.00648 1.13284 0.85360 0.13272 0.16489 0.15808 0.69378 0.28472 0.34572 0.34860 0.27734 0.09246 0.03966 0.04691 0.04224 -0.06300 -0.01085 -0.03791 0.01260 0.01724 0.03087 0.01802 0.01469 0.26552 0.38403 0.01364 0.18481 0.01115 0.02127 0.00749 1.10453 0.88459 0.22050 0.21642 0.18675 0.75660 0.51097 0.50144 0.46684 0.42833 0.16009 0.12490 0.34672 0.01068 -0.27842 0.28635 -0.02543 0.00711 0.01284 0.01425 0.02134 0.03130 1.09544 0.89590 0.26107 0.26297 0.25908 0.86092 0.60536 0.60813 0.60931 0.68374 0.42072 0.40958 0.40026 -0.41602 -0.06579 0.02042 -0.09793 0.00916 0.00788 0.00555 0.00456 0.00971 1.10450 0.88473 0.22674 0.22886 0.16943 0.74737 0.53855 0.54244 0.43034 0.50580 0.31814 0.30372 0.15961 -0.03990 0.04807 0.02215 -0.02603 0.01927 0.01761 0.00839 0.00991 0.01520 1.10451 0.88472 0.19271 0.23001 0.20125 0.74904 0.47545 0.54509 0.48853 0.50070 0.21140 0.30862 0.26101 -0.01667 0.00386 0.03253 0.02636 0.01296 0.02150 0.00733 0.01269 0.01628 1.10428 0.88497 0.21304 0.20871 0.21949 0.72977 0.51723 0.50682 0.52219 0.50424 0.25818 0.25668 0.33965 0.08791 -0.05087 0.01491 -0.01665 0.01353 0.01022 0.00709 0.00763 0.01833 0.27194 0.46014 -0.03626 -0.02370 0.01009 0.00460 0.00653 0.27328 0.46047 0.00066 0.00233 0.00770 0.01032 0.00292 1.10428 0.88499 0.21712 0.20801 0.21591 0.72982 0.51872 0.50446 0.52303 0.50322 0.33801 0.24469 0.27026 0.03403 0.02876 -0.02966 -0.04050 0.01285 0.01428 0.00806 0.00666 0.01489 0.27169 0.46592 -0.01839 -0.00585 0.00470 0.00438 0.01182 0.27296 0.45898 -0.00936 -0.00787 0.00682 0.01024 0.00370 1.10429 0.88504 0.21163 0.22325 0.20451 0.72916 0.50991 0.52604 0.50543 0.49985 0.25500 0.39060 0.19824 0.34912 -0.04830 0.07667 -0.05621 0.01532 0.01339 0.00775 0.00509 0.01609 0.27011 0.47202 -0.00345 -0.02575 0.00582 0.00482 0.01192 0.27113 0.47382 0.00733 -0.01165 0.00735 0.00981 0.00440 0.27004 0.47141 -0.00415 -0.03735 0.00974 0.00486 0.00796 0.27094 0.47575 0.01526 -0.00974 0.00707 0.01027 0.00421 0.27187 0.47453 -0.00066 -0.02565 0.00653 0.01063 0.00518 0.27197 0.47988 0.02646 0.02361 0.00811 0.00895 0.00426 1.10522 0.88469 0.19648 0.16509 0.18669 0.79488 0.49505 0.43671 0.47795 0.28067 0.17954 0.15048 0.15800 0.37868 0.01585 0.01447 0.03804 0.05424 0.04995 0.05393 0.06080 0.04512 1.10525 0.88462 0.15845 0.18611 0.20213 0.79593 0.42316 0.47391 0.50397 0.30161 0.14242 0.17384 0.17816 0.27752 0.04248 0.01763 0.03311 0.04721 0.04790 0.05296 0.04632 0.06467 1.07787 0.91680 0.34192 0.41845 0.41334 1.08908 0.70614 0.82693 0.81930 0.89430 0.44945 0.61260 0.59651 -0.13319 -0.02687 -0.00418 0.00669 0.00065 0.00162 0.00025 0.00169 0.00117 1.07787 0.91680 0.42427 0.32537 0.42481 1.08867 0.83596 0.68220 0.83698 0.89220 0.62549 0.40499 0.62197 -0.12431 -0.00033 -0.01524 0.00229 0.00081 0.00006 0.00116 0.00237 0.00109 1.07787 0.91680 0.42575 0.40920 0.34016 1.08825 0.83861 0.81233 0.70455 0.88882 0.62507 0.58926 0.44176 -0.11073 0.00101 -0.00266 -0.02132 0.00224 0.00097 0.00182 0.00024 0.00020 1.07787 0.91679 0.36436 0.38907 0.42129 1.08914 0.74358 0.78195 0.83265 0.89098 0.47959 0.54097 0.60526 -0.10777 -0.01280 -0.01219 -0.00742 0.00084 0.00098 0.00064 0.00128 0.00231 1.07787 0.91678 0.41458 0.40496 0.35550 1.08699 0.81912 0.80588 0.72755 0.89881 0.61745 0.57831 0.47681 -0.13762 -0.02350 0.00417 -0.02739 0.00162 0.00106 0.00190 0.00034 0.00040 1.07787 0.91678 0.36444 0.38737 0.42187 1.08669 0.74047 0.77478 0.83070 0.91155 0.51726 0.56402 0.62497 -0.14615 -0.04379 -0.01698 0.00053 0.00065 0.00070 0.00059 0.00087 0.00199 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 34 35 36 H C C C C H C H H B H C N C C C H H C H H C H H H H H H C C F F F F F F 0.275574 -0.725001 -0.111143 -0.477687 0.425611 0.291423 -0.152089 0.296821 0.240816 0.404762 0.112089 0.011330 0.149976 -0.234917 -0.269897 -0.357342 0.306671 0.242319 -0.311894 0.265732 0.264532 -0.621861 0.264512 0.237815 0.277484 0.226238 0.257574 0.176747 -0.222520 -0.159360 -0.010517 -0.025484 -0.030183 0.000638 -0.001575 -0.017191 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 13 14 15 16 19 22 29 30 31 32 33 34 35 36 C C C C C B C N C C C C C C C F F F F F F -0.449428 0.180280 -0.180867 0.425611 0.088726 0.404762 0.011330 0.262065 0.314073 0.260366 0.144985 0.191829 -0.187539 -0.222520 -0.159360 -0.010517 -0.025484 -0.030183 0.000638 -0.001575 -0.017191 1.00000 198.272 -3.225 210.065 -21.410 -17.136 148.917 187.489 -7.972 202.201 -13.128 -9.575 151.078 -41.1770 -1.8774 -0.0003 0.0010 0.0011 14.9407 36.1913 50.0255 71.6336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0051 48.8347 66.5159 73.3429 93.6581 99.9930 103.7353 134.5079 145.7180 173.4918 199.2970 215.3157 241.7121 253.9114 269.1811 290.3431 303.9000 321.2277 344.1546 407.3286 450.9537 466.0926 497.6493 509.0399 520.9640 522.3222 531.7629 546.6212 547.6959 636.9051 653.5748 680.6248 693.1134 734.2624 766.8328 794.3659 797.7631 824.3541 851.8604 882.6826 906.0633 907.1443 918.9752 937.8347 938.1344 973.3640 1007.3681 1027.4590 1035.5081 1040.3248 1051.2951 1054.2445 1093.8713 1104.5267 1108.4449 1125.3588 1131.3309 1156.5572 1185.4488 1188.2988 1215.4850 1221.4982 1236.1313 1241.9124 1289.2949 1305.0456 1315.7217 1338.8472 1346.4954 1358.5808 1368.6823 1375.0224 1401.4253 1410.4062 1411.4698 1419.7381 1433.0447 1473.5017 1499.1621 1501.5070 1505.3984 1513.9255 1520.1936 1529.6865 1549.8124 1637.4129 1682.7024 3058.1377 3062.0203 3068.0670 3093.2675 3110.7948 3128.1453 3129.3764 3132.6337 3158.9229 3178.1289 3208.3230 3219.3779 3229.0786 3238.1765 3481.0329 5.5399 14.3077 4.7824 11.3881 5.2452 5.3043 4.8441 8.6708 11.4043 4.6839 4.8264 13.9200 5.9782 1.8908 14.3110 8.2695 6.2718 4.3313 3.6755 1.8979 4.0927 2.9941 3.8543 12.7753 10.0782 12.1495 17.2912 3.2431 2.0097 6.8860 4.4205 9.7038 10.1275 11.2741 4.8236 1.5426 1.8737 1.4478 3.7463 2.0024 2.1412 1.8298 3.9908 5.3545 2.0120 1.4617 1.3942 11.3705 2.6302 2.8644 1.3685 1.8921 2.3689 11.9241 1.7991 3.0284 5.9111 1.1321 4.0596 2.9652 1.2266 3.0524 2.5555 1.4626 1.3775 2.6175 1.2261 2.0871 4.9686 1.4329 1.3111 4.3697 1.3755 1.4045 1.4115 1.3403 1.1800 1.4683 1.6342 1.0986 1.1022 1.1127 1.2272 1.0899 1.9724 4.8392 5.2590 1.0711 1.0682 1.0632 1.0609 1.0621 1.0945 1.0967 1.1016 1.1106 1.1092 1.0915 1.0907 1.0943 1.0987 1.0765 0.0026 0.0201 0.0125 0.0361 0.0271 0.0312 0.0307 0.0924 0.1427 0.0831 0.1129 0.3802 0.2058 0.0718 0.6110 0.4107 0.3413 0.2633 0.2565 0.1855 0.4904 0.3832 0.5624 1.9504 1.6116 1.9529 2.8808 0.5709 0.3552 1.6458 1.1125 2.6485 2.8666 3.5812 1.6712 0.5735 0.7026 0.5797 1.6017 0.9192 1.0357 0.8872 1.9857 2.7747 1.0433 0.8160 0.8336 7.0723 1.6616 1.8265 0.8911 1.2390 1.6701 8.5710 1.3024 2.2597 4.4576 0.8922 3.3612 2.4670 1.0677 2.6833 2.3007 1.3291 1.3491 2.6265 1.2506 2.2042 5.3075 1.5583 1.4470 4.8677 1.5917 1.6462 1.6568 1.5917 1.4277 1.8784 2.1640 1.4593 1.4717 1.5026 1.6710 1.5025 2.7912 7.6443 8.7735 5.9017 5.9011 5.8966 5.9807 6.0557 6.3102 6.3276 6.3696 6.5297 6.6012 6.6195 6.6606 6.7225 6.7875 7.6856 0.3574 0.0853 0.7773 0.9855 3.4448 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