Gaussian 16 GINC-IRENE5325 PENASFRA cf3_benzopiperidine AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 294.94721919999984 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14;11;12/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;;/rA:37nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:-4.3314,-1.6095,-.2737;-3.2787,-1.361,-.1994;-2.8842,-.0367,-.0546;-2.3214,-2.3693,-.2384;-1.5341,.3091,.0363;-3.6368,.7432,-.0026;-.9724,-2.0536,-.1382;-2.6244,-3.4046,-.3472;-.2293,-2.8421,-.1653;-1.0696,1.8111,.2428;.1597,1.7294,1.1516;.4935,1.0175,.7779;-.5886,-.7222,-.0115;.792,-.3231,.1018;1.6263,-1.1677,.97;1.4303,-.0704,-1.207;2.9686,-.4907,1.2234;1.0834,-1.3272,1.9039;1.7928,-2.1496,.5041;2.7735,.6213,-1.0167;.7535,.5501,-1.7945;1.5587,-1.0281,-1.7337;3.6833,-.1869,-.0927;3.5787,-1.139,1.8577;2.8013,.4395,1.778;3.2393,.7651,-1.995;2.6013,1.6171,-.5933;4.6146,.3533,.0952;3.9542,-1.1303,-.5834;-.4319,2.6127,-1.0507;-2.0015,2.7707,1.2087;.8189,3.0244,-.753;-.3916,1.786,-2.1172;-1.2011,3.6837,-1.3403;-1.3053,3.8753,1.5517;-3.1181,3.1318,.5413;-2.3437,2.0903,2.3233; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_benzopiperidine.log nprocshared=128 mem=30GB chk=cf3_benzopiperidine.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cf3_benzopiperidine Add virtual bond connecting atoms B10 and H11 Dist= 2.89D+00. Add virtual bond connecting atoms N14 and H12 Dist= 2.89D+00. The following ModRedundant input section has been read: B 10 11 F B 11 12 F B 12 14 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.0842 1.3893 1.3909 1.3966 1.0851 1.3891 1.0842 1.5857 1.4 1.0838 1.3914 1.5309 1.65 1.65 0.8706 1.5308 1.4416 1.4708 1.4779 1.5245 1.092 1.0996 1.5228 1.0901 1.1005 1.5282 1.0931 1.0958 1.528 1.093 1.0957 1.0929 1.0972 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 120.0873 120.011 119.8999 121.1492 119.5461 119.3027 120.1053 120.1795 119.7152 121.7502 117.9234 120.2866 119.9117 119.4665 120.6207 105.1919 118.1239 117.4946 100.4257 97.8742 113.2423 95.5416 121.4469 116.1159 122.4282 95.1884 110.6595 109.0047 115.5104 113.0382 112.0794 110.0341 107.8584 110.399 111.1322 109.4886 107.8956 110.3637 107.8402 108.9965 110.8798 110.6271 108.0476 110.9101 108.9342 109.0656 110.8927 109.7849 107.16 111.1289 108.8955 108.8133 110.9194 109.9131 107.0588 110.3334 110.4061 109.248 110.4812 109.3505 106.948 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 11 11 12 12 14 14 1 1 -1 -2 168.6716 estimate D2E/DX2|estimate D2E/DX2 180.3504 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 5 11 11 11 31 31 31 5 5 5 11 11 11 30 30 30 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.6632 0.8555 0.8384 -178.643 -179.7552 0.2494 -0.2564 179.7482 -178.2477 -0.5381 1.2348 178.9445 179.7752 -0.6006 -0.2294 179.3948 143.9779 -105.0599 36.4387 -33.6785 77.2837 -141.2177 -0.3383 -179.2761 177.4063 -1.5316 0.9063 179.7764 -179.4722 -0.6021 39.286 -83.8488 160.6512 -121.2921 -1.2921 118.7079 -7.6847 112.3153 -127.6847 95.6491 -144.3509 -24.3509 164.346 -75.654 44.346 52.6175 172.6175 -67.3825 -52.3467 67.6533 -172.3467 -36.7759 -155.0937 78.4475 21.549 137.3894 -91.6509 -157.3775 -41.537 89.4227 -62.0941 59.2819 176.9439 -168.7737 -47.3977 70.2643 59.8114 -178.8126 -61.1506 63.5867 -57.6672 -174.732 168.088 46.8341 -70.2307 -59.2602 179.4859 62.4211 -56.8803 -179.2015 64.1458 -176.2795 61.3993 -55.2534 64.6264 -57.6947 -174.3474 55.59 178.0607 -65.5686 175.0189 -62.5104 53.8603 -65.1211 57.3496 173.7203 54.0776 176.4892 -66.1664 175.2521 -62.3364 55.008 -66.5233 55.8882 173.2326 -53.4825 -175.85 66.6998 -174.7748 62.8577 -54.5924 67.0286 -55.3389 -172.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00246 0.00504 0.00633 0.00673 0.00920 0.01106 0.01319 0.01681 0.01929 0.02091 0.02178 0.02195 0.02216 0.02220 0.02221 0.02228 0.02528 0.02690 0.03660 0.03730 0.04033 0.04183 0.04311 0.04570 0.04894 0.04913 0.05039 0.05424 0.05622 0.05923 0.06437 0.06769 0.07475 0.07951 0.07977 0.08031 0.08073 0.08092 0.08112 0.08137 0.08324 0.08689 0.09499 0.11977 0.11999 0.12032 0.13403 0.14346 0.15733 0.15921 0.15994 0.16002 0.16018 0.16072 0.18009 0.20146 0.21196 0.21982 0.22014 0.22720 0.23162 0.24502 0.24930 0.25081 0.25418 0.26478 0.28413 0.28499 0.28731 0.30027 0.30417 0.33634 0.33722 0.33785 0.33990 0.34148 0.34167 0.34465 0.34476 0.34484 0.34539 0.34602 0.35274 0.35437 0.35487 0.35492 0.35539 0.36252 0.38103 0.40924 0.42608 0.43985 0.45830 0.46733 0.47259 0.47389 0.54625 0.55157 0.55306 0.56880 0.58391 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -8.67298522e-07 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 R38 R39 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 A70 A71 A72 A73 A74 A75 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.04837 2.62346 2.62756 2.64378 2.04853 2.62200 2.04834 2.99885 2.64500 2.04982 2.62750 2.89303 3.06194 3.06194 1.64521 2.89272 2.72484 2.78639 2.78861 2.87893 2.06329 2.07715 2.87811 2.06219 2.07763 2.88767 2.06505 2.07103 2.88747 2.06499 2.07124 2.06475 2.07321 2.55376 2.57028 2.55919 2.55499 2.56170 2.56545 2.09074 2.09564 2.09681 2.11569 2.08121 2.08629 2.08977 2.10015 2.09327 2.10767 2.05241 2.12309 2.09728 2.09035 2.09555 1.96880 2.00361 2.01018 1.70275 1.68649 2.03642 1.58166 2.12134 2.04566 2.11618 1.66108 1.91996 1.91338 1.99019 1.98114 1.97247 1.92585 1.87668 1.91465 1.94165 1.92213 1.88179 1.92639 1.87608 1.90987 1.94116 1.92577 1.88330 1.93841 1.89947 1.90476 1.93643 1.91604 1.86709 1.93813 1.89954 1.90404 1.93663 1.91708 1.86674 1.92611 1.92649 1.90806 1.92717 1.90806 1.86689 2.01091 1.94525 1.94857 1.84365 1.85322 1.85160 2.00648 1.95001 1.94783 1.85157 1.84488 1.85263 3.17808 3.15921 -3.14115 0.00038 0.00083 -3.14082 3.14066 0.00059 -0.00132 -3.14140 3.13743 0.00124 -0.00410 -3.14029 -3.13839 -0.00029 0.00169 3.13978 3.05041 -1.30282 1.13696 -0.09681 1.83314 -2.01026 -0.00290 3.13640 -3.13903 0.00027 0.00246 -3.13675 3.14056 0.00135 0.10595 -2.00560 2.21592 -3.01176 -0.91145 1.15579 -0.92656 1.17375 -3.04219 0.84255 2.94286 -1.27308 2.97793 -1.19399 0.87724 0.89990 3.01116 -1.20080 -0.87903 1.23223 -2.97973 -0.09707 -2.15758 1.95472 0.05085 2.05119 -1.93935 -3.09303 -1.09268 1.19995 -1.13266 0.98783 3.02980 -2.97412 -0.85363 1.18833 1.01221 3.13269 -1.10852 1.13626 -0.98356 -3.02444 2.96961 0.84978 -1.19109 -1.01225 -3.13208 1.11023 -0.96977 -3.10644 1.14493 -3.05124 1.09527 -0.93654 1.14652 -0.99015 -3.02197 0.96900 3.10579 -1.14635 3.04976 -1.09664 0.93441 -1.14404 0.99275 3.02379 0.94814 3.08323 -1.15104 3.06324 -1.08486 0.96406 -1.15993 0.97516 3.02408 -0.94774 -3.08242 1.15144 -3.06288 1.08562 -0.96370 1.15994 -0.97474 -3.02407 -0.00000 0.00020 0.00016 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-0.00001 0.00000 -0.00000 0.00009 0.00009 0.00013 0.00002 0.00001 0.00007 0.00004 0.00004 0.00010 0.00001 0.00001 0.00007 -0.00000 -0.00005 -0.00001 -0.00003 -0.00008 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 0.00007 0.00008 -0.00005 -0.00020 -0.00023 -0.00005 -0.00020 -0.00022 -0.00005 -0.00006 -0.00007 0.00003 0.00003 0.00002 0.00004 0.00003 0.00003 -0.00008 -0.00006 -0.00008 0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 2.04837 2.62346 2.62756 2.64377 2.04854 2.62200 2.04834 2.99881 2.64500 2.04983 2.62749 2.89303 3.06196 3.06194 1.64521 2.89272 2.72484 2.78640 2.78859 2.87894 2.06329 2.07715 2.87811 2.06219 2.07763 2.88766 2.06504 2.07104 2.88747 2.06500 2.07124 2.06475 2.07321 2.55374 2.57032 2.55915 2.55502 2.56174 2.56538 2.09074 2.09565 2.09680 2.11569 2.08123 2.08627 2.08977 2.10015 2.09326 2.10767 2.05242 2.12308 2.09728 2.09035 2.09555 1.96883 2.00360 2.01022 1.70276 1.68647 2.03639 1.58161 2.12134 2.04565 2.11619 1.66108 1.91983 1.91353 1.99016 1.98117 1.97245 1.92584 1.87670 1.91464 1.94164 1.92215 1.88178 1.92638 1.87608 1.90987 1.94115 1.92577 1.88332 1.93840 1.89947 1.90474 1.93644 1.91604 1.86710 1.93814 1.89953 1.90404 1.93663 1.91708 1.86675 1.92611 1.92650 1.90805 1.92717 1.90806 1.86689 2.01092 1.94526 1.94858 1.84363 1.85316 1.85164 2.00643 1.94997 1.94788 1.85158 1.84488 1.85265 3.17811 3.15934 -3.14114 0.00036 0.00084 -3.14084 3.14066 0.00060 -0.00132 -3.14139 3.13741 0.00123 -0.00409 -3.14027 -3.13839 -0.00030 0.00167 3.13977 3.05039 -1.30283 1.13693 -0.09684 1.83313 -2.01030 -0.00289 3.13642 -3.13901 0.00029 0.00246 -3.13675 3.14056 0.00135 0.10604 -2.00551 2.21605 -3.01174 -0.91145 1.15587 -0.92651 1.17378 -3.04209 0.84257 2.94286 -1.27301 2.97793 -1.19404 0.87723 0.89987 3.01108 -1.20084 -0.87905 1.23217 -2.97975 -0.09708 -2.15751 1.95479 0.05079 2.05099 -1.93958 -3.09308 -1.09288 1.19974 -1.13271 0.98777 3.02973 -2.97409 -0.85361 1.18835 1.01224 3.13273 -1.10850 1.13618 -0.98363 -3.02452 2.96962 0.84981 -1.19109 -1.01227 -3.13208 1.11021 -0.96979 -3.10647 1.14490 -3.05127 1.09523 -0.93658 1.14649 -0.99019 -3.02200 0.96900 3.10579 -1.14635 3.04975 -1.09666 0.93439 -1.14404 0.99275 3.02379 0.94813 3.08322 -1.15105 3.06324 -1.08485 0.96407 -1.15991 0.97518 3.02410 -0.94773 -3.08242 1.15144 -3.06286 1.08563 -0.96369 1.15996 -0.97474 -3.02406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000566 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.187494e-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 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.084 1.3883 1.3904 1.399 1.084 1.3875 1.0839 1.5869 1.3997 1.0847 1.3904 1.5309 1.6203 1.6203 0.8706 1.5308 1.4419 1.4745 1.4757 1.5235 1.0918 1.0992 1.523 1.0913 1.0994 1.5281 1.0928 1.0959 1.528 1.0927 1.0961 1.0926 1.0971 1.3514 1.3601 1.3543 1.352 1.3556 1.3576 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0225|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0122|-DE/DX = -0.0126|-DE/DX = -0.002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A70 A71 A72 A73 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.7903 120.0715 120.1381 121.2203 119.2443 119.5354 119.7349 120.3297 119.9354 120.7605 117.5945 121.6442 120.1653 119.7681 120.0663 112.8039 114.7984 115.1751 97.5606 96.6289 116.6785 90.6225 121.5439 117.2077 121.2483 95.1729 110.0053 109.6285 114.0295 113.5112 113.014 110.3431 107.5261 109.7013 111.2484 110.1301 107.8184 110.374 107.4916 109.4273 111.2201 110.3383 107.9053 111.0625 108.8314 109.135 110.9494 109.7808 106.9765 111.0468 108.8359 109.0936 110.9608 109.8405 106.9566 110.358 110.3795 109.3235 110.4187 109.3237 106.9648 115.2167 111.4546 111.6447 105.6332 106.1816 106.0891 114.9629 111.7273 111.6026 106.087 105.7038 106.148 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0029|-DE/DX = 0.001|-DE/DX = -0.0029|-DE/DX = 0.0019|-DE/DX = -0.0015|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 11 12 14 1 -1 182.0906 -DE/DX|=|-0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 5 11 11 11 31 31 31 5 5 5 11 11 11 30 30 30 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.9747 0.0218 0.0477 -179.9559 179.9466 0.0337 -0.0758 -179.9887 179.7614 0.0712 -0.2351 -179.9252 -179.8164 -0.0169 0.0968 179.8964 174.7758 -74.646 65.143 -5.5468 105.0315 -115.1796 -0.1659 179.7027 -179.8531 0.0155 0.1409 -179.7224 179.9407 0.0773 6.0706 -114.9125 126.9626 -172.561 -52.2225 66.222 -53.0878 67.2507 -174.3048 48.2748 168.6134 -72.9422 170.623 -68.4106 50.262 51.5605 172.5269 -68.8005 -50.3649 70.6015 -170.7259 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= 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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. 37 9 No pseudopotential on this center. 37 37 37 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 0 294.94721919999984 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 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 32 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 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 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 37 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 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|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|37 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 0.27209 0.49287 0.02032 -0.04396 0.01403 0.00468 0.00575 1.10441 0.88466 0.23304 0.23761 0.16813 0.75490 0.52427 0.53128 0.43140 0.45657 0.24344 0.15875 0.35717 0.28019 0.04639 0.07080 0.01806 0.00409 0.00462 0.01029 0.02159 0.01793 1.10443 0.88465 0.23361 0.23545 0.16763 0.75610 0.52582 0.52789 0.42780 0.45429 0.22184 0.21350 0.35755 -0.20940 0.24250 0.31016 0.02612 0.00429 0.00770 0.00711 0.01667 0.02384 1.10441 0.88468 0.23761 0.23280 0.16790 0.75589 0.53208 0.52409 0.43046 0.45488 0.16010 0.25746 0.35836 0.25385 -0.03137 0.15651 0.02403 0.00377 0.01077 0.00487 0.02121 0.01832 1.10442 0.88464 0.23409 0.23327 0.16820 0.75067 0.52730 0.53716 0.43166 0.42301 0.20994 0.23430 0.36409 -0.45796 0.20406 -0.15222 -0.01324 0.00393 0.01043 0.00700 0.01548 0.01858 0.27264 0.48596 0.01089 -0.07685 0.00929 0.00985 0.00556 1.10437 0.88463 0.23700 0.23227 0.17312 0.75226 0.52948 0.52052 0.43989 0.45900 0.19378 0.20328 0.36833 0.15012 0.11574 -0.08033 0.02100 0.00443 0.00782 0.00750 0.01557 0.02158 0.27213 0.49247 0.01800 -0.05080 0.00506 0.01352 0.00594 0.27199 0.48801 0.03817 -0.02448 0.00928 0.00977 0.00592 1.13233 0.85435 0.08758 0.19924 0.18718 0.64055 0.24831 0.44220 0.41359 0.29895 0.17368 0.12958 0.15472 0.03958 -0.11325 0.03087 -0.04319 0.02492 0.00907 0.03799 0.02867 0.01203 0.25298 0.56806 0.05537 0.01409 0.00440 0.01259 0.00195 0.20563 0.40525 0.14096 0.07996 0.00617 0.03606 0.00208 1.10447 0.88464 0.20276 0.24235 0.18406 0.75276 0.48225 0.53652 0.46246 0.41218 0.05925 0.17038 0.36936 -0.26693 0.07798 -0.09145 -0.04786 0.00598 0.01107 0.01236 0.03313 0.03107 1.09541 0.89592 0.23718 0.30726 0.24020 0.84317 0.55886 0.67581 0.56694 0.76161 0.35752 0.58893 0.37358 -0.47331 -0.20925 0.01553 -0.10212 0.00805 0.00927 0.00553 0.00582 0.00558 1.10444 0.88484 0.21644 0.21408 0.19768 0.74158 0.51927 0.51374 0.48018 0.47616 0.24716 0.29769 0.23605 -0.06249 0.00211 -0.01759 -0.00107 0.01542 0.02095 0.01047 0.01922 0.01017 1.10444 0.88482 0.21237 0.22367 0.19204 0.74201 0.51220 0.53122 0.47027 0.47383 0.22349 0.34150 0.21216 -0.04192 0.00394 0.04535 -0.02234 0.01390 0.02181 0.01292 0.01695 0.01053 1.10430 0.88498 0.20775 0.21714 0.21493 0.73195 0.50674 0.51705 0.51464 0.48639 0.21889 0.33722 0.29697 0.11798 -0.02652 0.02099 -0.03138 0.01157 0.01289 0.00969 0.01431 0.00886 0.27369 0.47333 0.00456 -0.01816 0.00694 0.00443 0.00936 0.27391 0.46929 0.04215 -0.01077 0.00399 0.01261 0.00356 1.10430 0.88498 0.20854 0.21515 0.21625 0.73183 0.50664 0.51490 0.51687 0.48634 0.23248 0.30935 0.31358 0.11942 -0.02179 -0.03221 0.01261 0.01359 0.01361 0.00571 0.01562 0.00880 0.27376 0.46989 0.00673 -0.01388 0.00613 0.00655 0.00840 0.27376 0.46970 0.03736 -0.01202 0.00383 0.01244 0.00381 1.10430 0.88504 0.21467 0.21659 0.20696 0.73076 0.51107 0.51495 0.50962 0.49204 0.31415 0.33427 0.20247 0.25611 0.01324 0.00309 -0.06078 0.01531 0.01282 0.00890 0.01268 0.00873 0.27242 0.48085 0.02510 -0.02546 0.00627 0.00642 0.00951 0.27265 0.48107 0.03847 0.00521 0.00448 0.01219 0.00475 0.27238 0.48083 0.02523 -0.02409 0.00694 0.00484 0.01041 0.27256 0.48059 0.03547 0.00290 0.00449 0.01242 0.00451 0.27320 0.48202 0.02494 -0.02438 0.01106 0.00638 0.00463 0.27266 0.48386 0.04709 0.02664 0.00450 0.01204 0.00465 1.10533 0.88455 0.15188 0.18012 0.20849 0.80528 0.41103 0.46120 0.51212 0.27053 0.11828 0.14568 0.18551 0.33616 0.07383 -0.00201 0.03328 0.04421 0.04925 0.04557 0.06042 0.05193 1.10533 0.88457 0.16031 0.16320 0.21698 0.80477 0.42529 0.43152 0.52839 0.27335 0.13075 0.12444 0.19770 0.32811 0.06584 0.01573 0.01646 0.04554 0.03884 0.05187 0.06306 0.05233 1.07786 0.91680 0.40899 0.33997 0.42657 1.08597 0.81226 0.70470 0.83938 0.89710 0.59651 0.44742 0.62643 -0.13447 0.00198 -0.01958 0.00856 0.00076 0.00020 0.00101 0.00159 0.00161 1.07786 0.91678 0.40027 0.41184 0.36351 1.08505 0.79803 0.81533 0.74017 0.90311 0.58190 0.60320 0.50550 -0.13809 0.00034 -0.00392 -0.01577 0.00123 0.00152 0.00123 0.00037 0.00058 1.07787 0.91679 0.33662 0.42310 0.41540 1.08630 0.69971 0.83399 0.82133 0.89854 0.43973 0.62455 0.61019 -0.13508 -0.00268 0.00191 0.00023 0.00069 0.00139 0.00016 0.00192 0.00095 1.07786 0.91680 0.40915 0.34521 0.42115 1.08623 0.81260 0.71310 0.83056 0.89524 0.59428 0.45757 0.61881 -0.12804 0.00504 -0.01195 0.00143 0.00074 0.00025 0.00110 0.00144 0.00161 1.07787 0.91680 0.32625 0.42259 0.42630 1.08646 0.68318 0.83316 0.83834 0.89708 0.42083 0.62544 0.63035 -0.12574 -0.00898 0.00660 0.00462 0.00078 0.00103 0.00005 0.00220 0.00102 1.07786 0.91679 0.41935 0.39132 0.36494 1.08501 0.82783 0.78369 0.74219 0.90353 0.62115 0.55889 0.50726 -0.15098 0.00432 -0.00482 -0.02347 0.00122 0.00074 0.00203 0.00053 0.00048 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 37 H C C C C H C H H B H 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 0.234230 -0.559601 -0.539544 -0.562667 0.261174 0.282654 -0.361359 0.243667 0.201341 0.011062 0.090549 0.123890 0.371206 0.232496 -0.126481 -0.185185 -0.377332 0.245843 0.205248 -0.376583 0.242411 0.211117 -0.506981 0.224893 0.181184 0.223464 0.187066 0.222169 0.148560 -0.132626 -0.124378 -0.041604 -0.050067 -0.053589 -0.050176 -0.066214 -0.029837 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.418158 -0.414947 -0.351915 -0.343920 -0.340237 0.035406 0.035947 0.039661 0.042925 0.048878 1.381756 1.450884 1.644468 1.196166 1.281269 0.230644 1.203686 1.283068 0.196813 0.330471 1.179621109053D+03 4.9987 -6.8851 -0.5577 8.5265 -113.5870 -135.6775 -130.6351 9.2720 3.0890 0.2030 13.0462 -9.0443 -4.0019 9.2720 3.0890 0.2030 136.6500 -354.1258 -19.2957 65.6691 -113.2210 -13.5284 69.5994 -109.8226 -10.5141 0.0180 -3125.6607 -3236.9720 -1250.6080 504.4911 44.1028 533.9594 -83.0993 15.5003 -113.9960 -1069.0246 -775.0541 -772.9798 -28.1091 24.9482 160.3326 0 -1183.6800529 3.216E-9 0.004382 9.699507,-6.7242284,-2.9752786,6.8934977,2.2965989,0.150934 C01 [X(C13H16B1F6N1)] 1.9666287 -2.7087893 -0.2194138 -0.000000034 0.000001040 -0.000000138 -0.000001065 -0.000001579 -0.000002407 0.000000890 -0.000000582 0.000002636 -0.000002323 0.000001808 -0.000000811 0.000003008 0.000006851 -0.000002622 0.000001046 0.000004081 0.000000656 0.000001467 0.000005854 -0.000003355 0.000000241 0.000000823 -0.000003111 -0.000000706 -0.000000242 -0.000002304 0.023937461 0.002228889 0.004223365 -0.025723902 0.010273702 -0.001562100 0.003857614 -0.024142730 -0.004879825 -0.000001220 -0.000006783 0.000002601 -0.002074739 0.011643496 0.002210584 -0.000000684 -0.000000290 0.000008512 -0.000000109 -0.000013933 0.000001987 0.000004648 -0.000001748 -0.000001380 0.000001888 -0.000002802 -0.000000208 -0.000002296 -0.000000477 -0.000003108 -0.000000220 0.000003054 0.000003289 -0.000000491 0.000004309 -0.000001672 -0.000000272 0.000002654 -0.000000193 -0.000000050 0.000001289 -0.000000148 -0.000000467 -0.000001608 -0.000000988 -0.000001591 -0.000001493 -0.000000372 -0.000001105 -0.000000115 -0.000001656 -0.000000443 -0.000000144 0.000000780 0.000000223 -0.000000934 -0.000001986 0.000000151 -0.000000954 -0.000001003 -0.000019719 -0.000006188 0.000002979 0.000010540 -0.000014743 0.000014935 -0.000005610 -0.000000392 -0.000003032 0.000009705 0.000001660 -0.000006845 0.000015698 0.000009269 0.000012719 0.000005335 0.000001777 0.000001965 -0.000010892 -0.000001188 0.000001904 -0.000001977 0.000008370 -0.000009649 294.94721919999984 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14;11;12/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;;/rA:37nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:-4.2933,-1.4761,-.5521;-3.2406,-1.2441,-.4377;-2.8444,.0661,-.2063;-2.2909,-2.2561,-.5222;-1.4941,.3993,-.0546;-3.597,.8436,-.1423;-.9453,-1.9511,-.3758;-2.5969,-3.2802,-.703;-.1983,-2.7347,-.4435;-1.0528,1.9015,.2041;.4486,2.0418,.4685;.5685,1.1982,.2897;-.5566,-.636,-.1462;.8331,-.2823,.0049;1.4896,-.91,1.1664;1.6132,-.4158,-1.2406;2.8701,-.3041,1.3859;.8455,-.7515,2.0336;1.5737,-1.9938,1.0035;2.9958,.1994,-1.0687;1.0541,.0844,-2.0331;1.6985,-1.4792,-1.5065;3.7256,-.4155,.1246;3.3478,-.8107,2.228;2.7594,.7493,1.6671;3.5636,.0545,-1.9911;2.8916,1.2809,-.924;4.6906,.0742,.2749;3.932,-1.4731,-.0818;-1.1315,2.8663,-1.0953;-1.5503,2.5336,1.6106;-.6117,4.1023,-.9271;-.4669,2.3301,-2.154;-2.4091,3.047,-1.5067;-1.0121,3.7351,1.9184;-2.8946,2.7066,1.6355;-1.255,1.7199,2.6565; Gaussian 16 GINC-IRENE5325 PENASFRA cf3_benzopiperidine 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 0 294.94721919999984 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,30,31,10,32,33,34,35,36,37,14;11;12/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;;/rA:37nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHCCFFFFFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;s30;s30;s30;s31;s31;s31;/rC:-4.2933,-1.4761,-.5521;-3.2406,-1.2441,-.4377;-2.8444,.0661,-.2063;-2.2909,-2.2561,-.5222;-1.4941,.3993,-.0546;-3.597,.8436,-.1423;-.9453,-1.9511,-.3758;-2.5969,-3.2802,-.703;-.1983,-2.7347,-.4435;-1.0528,1.9015,.2041;.4486,2.0418,.4685;.5685,1.1982,.2897;-.5566,-.636,-.1462;.8331,-.2823,.0049;1.4896,-.91,1.1664;1.6132,-.4158,-1.2406;2.8701,-.3041,1.3859;.8455,-.7515,2.0336;1.5737,-1.9938,1.0035;2.9958,.1994,-1.0687;1.0541,.0844,-2.0331;1.6985,-1.4792,-1.5065;3.7256,-.4155,.1246;3.3478,-.8107,2.228;2.7594,.7493,1.6671;3.5636,.0545,-1.9911;2.8916,1.2809,-.924;4.6906,.0742,.2749;3.932,-1.4731,-.0818;-1.1315,2.8663,-1.0953;-1.5503,2.5336,1.6106;-.6117,4.1023,-.9271;-.4669,2.3301,-2.154;-2.4091,3.047,-1.5067;-1.0121,3.7351,1.9184;-2.8946,2.7066,1.6355;-1.255,1.7199,2.6565; cf3_benzopiperidine Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 30 31 31 31 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 32 33 34 35 36 37 1.084 1.3883 1.3904 1.399 1.084 1.3875 1.0839 1.5869 1.3997 1.0847 1.3904 1.5309 1.6203 1.6203 0.8706 1.5308 1.4419 1.4745 1.4757 1.5235 1.0918 1.0992 1.523 1.0913 1.0994 1.5281 1.0928 1.0959 1.528 1.0927 1.0961 1.0926 1.0971 1.3514 1.3601 1.3543 1.352 1.3556 1.3576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 10 10 10 32 32 33 10 10 10 35 35 36 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 119.7903 120.0715 120.1381 121.2203 119.2443 119.5354 119.7349 120.3297 119.9354 120.7605 117.5945 121.6442 120.1653 119.7681 120.0663 112.8039 114.7984 115.1751 97.5606 96.6289 116.6785 90.6225 121.5439 117.2077 121.2483 95.1729 110.0053 109.6285 114.0295 113.5112 113.014 110.3431 107.5261 109.7013 111.2484 110.1301 107.8184 110.374 107.4916 109.4273 111.2201 110.3383 107.9053 111.0625 108.8314 109.135 110.9494 109.7808 106.9765 111.0468 108.8359 109.0936 110.9608 109.8405 106.9566 110.358 110.3795 109.3235 110.4187 109.3237 106.9648 115.2167 111.4546 111.6447 105.6332 106.1816 106.0891 114.9629 111.7273 111.6026 106.087 105.7038 106.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 11 11 12 12 14 14 1 1 -1 -2 182.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0092 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 5 11 11 11 31 31 31 5 5 5 11 11 11 30 30 30 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.9747 0.0218 0.0477 -179.9559 179.9466 0.0337 -0.0758 -179.9887 179.7614 0.0712 -0.2351 -179.9252 -179.8164 -0.0169 0.0968 179.8964 174.7758 -74.646 65.143 -5.5468 105.0315 -115.1796 -0.1659 179.7027 -179.8531 0.0155 0.1409 -179.7224 179.9407 0.0773 6.0706 -114.9125 126.9626 -172.561 -52.2225 66.222 -53.0878 67.2507 -174.3048 48.2748 168.6134 -72.9422 170.623 -68.4106 50.262 51.5605 172.5269 -68.8005 -50.3649 70.6015 -170.7259 -5.5618 -123.6203 111.9969 2.9133 117.5248 -111.1167 -177.2177 -62.6062 68.7524 -64.8964 56.5986 173.5947 -170.4046 -48.9096 68.0865 57.9952 179.4902 -63.5137 65.1031 -56.354 -173.2876 170.1462 48.6891 -68.2445 -57.9976 -179.4547 63.6117 -55.5637 -177.9857 65.5998 -174.8234 62.7546 -53.66 65.6906 -56.7314 -173.146 55.5196 177.9486 -65.6811 174.7381 -62.8328 53.5375 -65.5487 56.8804 173.2507 54.3245 176.6559 -65.9496 175.5107 -62.158 55.2366 -66.4589 55.8725 173.267 -54.3013 -176.6096 65.9727 -175.4901 62.2015 -55.2162 66.4596 -55.8488 -173.2664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00151 0.00292 0.00436 0.00460 0.00501 0.00578 0.00994 0.01354 0.01489 0.01603 0.01761 0.01838 0.02105 0.02233 0.02278 0.02476 0.02549 0.02753 0.02796 0.02899 0.03088 0.03665 0.03721 0.03886 0.03896 0.03990 0.04056 0.04284 0.04955 0.05098 0.05421 0.06020 0.06200 0.06924 0.07027 0.07132 0.07362 0.07653 0.07838 0.07958 0.08099 0.08254 0.09370 0.09442 0.09875 0.10254 0.11096 0.11255 0.11389 0.11929 0.12284 0.12750 0.13713 0.17308 0.18208 0.18875 0.19394 0.19486 0.19762 0.20503 0.20691 0.21362 0.21518 0.22031 0.22506 0.23278 0.25796 0.26195 0.26506 0.26801 0.29196 0.30467 0.30539 0.30640 0.31312 0.31442 0.32128 0.32730 0.32775 0.32886 0.33029 0.33165 0.33289 0.33988 0.34054 0.34086 0.34267 0.34570 0.34911 0.35463 0.36040 0.36190 0.36315 0.36381 0.39876 0.42584 0.47075 0.48219 0.50890 0.51195 0.51583 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 74.43 degrees. 1 2 1 0.00083021 0.00000033 0.00000001 0.00000021 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A70 A71 A72 A73 A74 A75 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.04837 2.62346 2.62756 2.64378 2.04853 2.62200 2.04834 2.99885 2.64500 2.04982 2.62750 2.89303 3.06194 3.06194 1.64521 2.89272 2.72484 2.78639 2.78861 2.87893 2.06329 2.07715 2.87811 2.06219 2.07763 2.88767 2.06505 2.07103 2.88747 2.06499 2.07124 2.06475 2.07321 2.55376 2.57028 2.55919 2.55499 2.56170 2.56545 2.09074 2.09564 2.09681 2.11569 2.08121 2.08629 2.08977 2.10015 2.09327 2.10767 2.05241 2.12309 2.09728 2.09035 2.09555 1.96880 2.00361 2.01018 1.70275 1.68649 2.03642 1.58166 2.12134 2.04566 2.11618 1.66108 1.91996 1.91338 1.99019 1.98114 1.97247 1.92585 1.87668 1.91465 1.94165 1.92213 1.88179 1.92639 1.87608 1.90987 1.94116 1.92577 1.88330 1.93841 1.89947 1.90476 1.93643 1.91604 1.86709 1.93813 1.89954 1.90404 1.93663 1.91708 1.86674 1.92611 1.92649 1.90806 1.92717 1.90806 1.86689 2.01091 1.94525 1.94857 1.84365 1.85322 1.85160 2.00648 1.95001 1.94783 1.85157 1.84488 1.85263 3.17808 3.15921 -3.14115 0.00038 0.00083 -3.14082 3.14066 0.00059 -0.00132 -3.14140 3.13743 0.00124 -0.00410 -3.14029 -3.13839 -0.00029 0.00169 3.13978 3.05041 -1.30282 1.13696 -0.09681 1.83314 -2.01026 -0.00290 3.13640 -3.13903 0.00027 0.00246 -3.13675 3.14056 0.00135 0.10595 -2.00560 2.21592 -3.01176 -0.91145 1.15579 -0.92656 1.17375 -3.04219 0.84255 2.94286 -1.27308 2.97793 -1.19399 0.87724 0.89990 3.01116 -1.20080 -0.87903 1.23223 -2.97973 -0.09707 -2.15758 1.95472 0.05085 2.05119 -1.93935 -3.09303 -1.09268 1.19995 -1.13266 0.98783 3.02980 -2.97412 -0.85363 1.18833 1.01221 3.13269 -1.10852 1.13626 -0.98356 -3.02444 2.96961 0.84978 -1.19109 -1.01225 -3.13208 1.11023 -0.96977 -3.10644 1.14493 -3.05124 1.09527 -0.93654 1.14652 -0.99015 -3.02197 0.96900 3.10579 -1.14635 3.04976 -1.09664 0.93441 -1.14404 0.99275 3.02379 0.94814 3.08323 -1.15104 3.06324 -1.08486 0.96406 -1.15993 0.97516 3.02408 -0.94774 -3.08242 1.15144 -3.06288 1.08562 -0.96370 1.15994 -0.97474 -3.02407 -0.00000 0.00020 0.00016 0.00004 0.00000 -0.00003 -0.00000 0.00137 -0.00070 0.00000 -0.00020 -0.02249 0.00000 -0.00000 0.01223 -0.01263 -0.00198 0.00010 0.00010 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00011 -0.00000 0.00000 -0.00009 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00006 0.00012 -0.00001 0.00001 -0.00000 -0.00011 0.00006 0.00006 0.00004 -0.00051 0.00046 0.00024 -0.00047 0.00024 0.00130 -0.00033 -0.00029 -0.00040 -0.00052 0.00038 0.00287 0.00098 -0.00286 0.00188 -0.00150 0.00064 0.00032 0.00033 0.00046 -0.00036 0.00014 -0.00009 0.00001 -0.00005 -0.00003 0.00002 0.00017 -0.00012 0.00002 -0.00003 -0.00007 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00006 -0.00000 -0.00007 0.00005 -0.00001 -0.00005 0.00009 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00011 -0.00002 0.00002 0.00001 0.00005 -0.00000 0.00001 -0.00003 -0.00002 0.00011 0.00006 0.00007 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00015 -0.00000 -0.00015 -0.00009 0.00005 -0.00010 -0.00011 -0.00007 -0.00016 -0.00012 0.00008 0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00015 -0.00053 -0.00053 -0.00052 0.00062 0.00062 0.00063 -0.00010 -0.00010 -0.00009 0.00051 0.00051 0.00052 -0.00058 -0.00058 -0.00058 0.00007 0.00007 0.00007 -0.00017 -0.00005 -0.00024 -0.00031 -0.00028 -0.00003 -0.00028 -0.00024 0.00000 -0.00059 -0.00063 -0.00065 0.00068 0.00064 0.00062 0.00004 0.00000 -0.00002 0.00073 0.00074 0.00077 -0.00065 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-0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00017 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00057 0.00050 0.00055 0.00053 0.00046 0.00052 0.00002 0.00005 0.00005 0.00008 -0.00000 -0.00003 0.00005 0.00002 -0.00047 -0.00039 -0.00042 0.00042 0.00038 0.00045 0.00042 0.00038 0.00045 0.00037 0.00033 0.00040 0.00035 0.00034 0.00035 0.00030 0.00029 0.00030 0.00036 0.00035 0.00037 0.00061 0.00088 0.00089 -0.00046 -0.00098 -0.00099 -0.00043 -0.00095 -0.00096 -0.00021 -0.00023 -0.00025 0.00007 0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00026 -0.00023 -0.00027 0.00004 0.00007 0.00003 -0.00003 0.00001 -0.00004 -0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00006 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00004 -0.00005 -0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00043 0.00044 -0.00012 0.00011 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00000 -0.00002 -0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00002 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0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 2.04837 2.62346 2.62755 2.64378 2.04854 2.62201 2.04834 2.99881 2.64500 2.04983 2.62748 2.89303 3.06195 3.06193 1.64521 2.89272 2.72484 2.78644 2.78855 2.87894 2.06329 2.07715 2.87812 2.06220 2.07762 2.88766 2.06504 2.07104 2.88747 2.06500 2.07124 2.06475 2.07321 2.55377 2.57030 2.55915 2.55501 2.56172 2.56541 2.09074 2.09565 2.09680 2.11569 2.08123 2.08627 2.08977 2.10015 2.09326 2.10764 2.05242 2.12311 2.09727 2.09035 2.09556 1.96885 2.00355 2.01023 1.70270 1.68646 2.03647 1.58163 2.12134 2.04565 2.11620 1.66109 1.91952 1.91381 1.99007 1.98125 1.97247 1.92583 1.87669 1.91460 1.94164 1.92220 1.88179 1.92637 1.87608 1.90991 1.94114 1.92575 1.88332 1.93840 1.89948 1.90473 1.93646 1.91604 1.86709 1.93814 1.89953 1.90403 1.93663 1.91708 1.86676 1.92611 1.92650 1.90805 1.92716 1.90807 1.86688 2.01092 1.94523 1.94859 1.84362 1.85317 1.85166 2.00645 1.95001 1.94784 1.85157 1.84489 1.85263 3.17813 3.15938 -3.14115 0.00034 0.00085 -3.14085 3.14067 0.00060 -0.00132 -3.14139 3.13737 0.00122 -0.00412 -3.14027 -3.13845 -0.00030 0.00163 3.13978 3.05098 -1.30232 1.13751 -0.09628 1.83361 -2.00975 -0.00288 3.13645 -3.13898 0.00035 0.00246 -3.13678 3.14060 0.00137 0.10548 -2.00600 2.21549 -3.01134 -0.91107 1.15624 -0.92614 1.17413 -3.04174 0.84292 2.94319 -1.27268 2.97828 -1.19365 0.87759 0.90020 3.01145 -1.20049 -0.87867 1.23258 -2.97936 -0.09646 -2.15670 1.95560 0.05039 2.05022 -1.94034 -3.09346 -1.09363 1.19900 -1.13287 0.98760 3.02955 -2.97405 -0.85358 1.18837 1.01224 3.13271 -1.10853 1.13600 -0.98379 -3.02471 2.96965 0.84986 -1.19106 -1.01228 -3.13207 1.11020 -0.96977 -3.10647 1.14491 -3.05124 1.09525 -0.93656 1.14649 -0.99021 -3.02201 0.96902 3.10580 -1.14633 3.04975 -1.09665 0.93440 -1.14404 0.99274 3.02379 0.94814 3.08322 -1.15104 3.06326 -1.08484 0.96408 -1.15989 0.97519 3.02412 -0.94774 -3.08244 1.15143 -3.06287 1.08562 -0.96370 1.15993 -0.97477 -3.02409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003586 0.000830 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.963240e-08 0.000000 1.083953 0.000000 2.144186 1.388274 0.000000 2.149120 1.390443 2.408112 0.000000 3.405916 2.428584 1.399029 2.811560 0.000000 2.456407 2.138428 1.084038 3.385084 2.151202 0.000000 3.386084 2.402551 2.775663 1.387502 2.434865 3.859624 0.000000 2.480951 2.151833 3.391996 1.083933 3.895493 4.280228 2.145017 0.000000 4.285406 3.387894 3.860368 2.148103 3.413491 4.944340 1.084720 2.473479 0.000000 4.741394 3.885015 2.597423 4.398462 1.586925 2.777074 3.897498 5.482394 4.758557 0.000000 5.991865 5.022806 3.898953 5.192165 2.597167 4.263279 4.312659 6.242623 4.905598 1.530926 0.000000 5.612292 4.582990 3.629776 4.557223 2.238542 4.202877 3.557092 5.573252 4.073496 1.769365 0.870606 0.000000 3.851410 2.767470 2.393842 2.402928 1.399675 3.381380 1.390411 3.385883 2.149672 2.609228 2.925568 2.195538 0.000000 5.292922 4.209063 3.699945 3.732720 2.425646 4.573348 2.468282 4.610062 2.697916 2.892329 2.400926 1.530764 1.441921 0.000000 6.059333 5.006008 4.649759 4.353833 3.479559 5.537334 3.064491 5.080505 2.961404 3.910858 3.206900 2.462054 2.446384 1.474493 0.000000 6.040287 4.989062 4.601316 4.375534 3.424351 5.471671 3.106612 5.120389 3.048650 3.816389 3.212041 2.457325 2.440164 1.475667 2.460296 0.000000 7.512849 6.445920 5.943615 5.838410 4.649227 6.743606 4.513673 6.565642 4.320743 4.653021 3.494102 2.959019 3.768195 2.461081 1.523467 2.913835 0.000000 5.798047 4.800637 4.393160 4.316589 3.340338 5.197548 3.232828 5.072751 3.340383 3.740157 3.226360 2.630393 2.594274 2.082277 1.091845 3.379692 2.172267 0.000000 6.091778 5.081092 5.022587 4.163206 4.032100 6.008405 2.872288 4.686242 2.404719 4.765666 4.223579 3.421872 2.775545 2.115439 1.099182 2.743698 2.163739 1.770540 0.000000 7.497028 6.432382 5.905035 5.854754 4.607343 6.688742 4.542831 6.596916 4.382031 4.572626 3.499447 2.955510 3.764149 2.462136 2.914646 1.523029 2.508851 3.892623 3.335694 0.000000 5.763910 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.94D-14 1.00D-09 XBig12= 8.72D+01 3.80D+00. AX will form 54 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.94D-14 1.00D-09 XBig12= 8.89D+00 3.31D-01. 111 vectors produced by pass 2 Test12= 3.94D-14 1.00D-09 XBig12= 3.37D-01 7.92D-02. 111 vectors produced by pass 3 Test12= 3.94D-14 1.00D-09 XBig12= 3.63D-03 7.88D-03. 111 vectors produced by pass 4 Test12= 3.94D-14 1.00D-09 XBig12= 4.19D-05 6.79D-04. 111 vectors produced by pass 5 Test12= 3.94D-14 1.00D-09 XBig12= 2.83D-07 5.49D-05. 111 vectors produced by pass 6 Test12= 3.94D-14 1.00D-09 XBig12= 1.74D-09 3.48D-06. 47 vectors produced by pass 7 Test12= 3.94D-14 1.00D-09 XBig12= 1.10D-11 2.88D-07. 3 vectors produced by pass 8 Test12= 3.94D-14 1.00D-09 XBig12= 6.65D-14 1.81D-08. 3 vectors produced by pass 9 Test12= 3.94D-14 1.00D-09 XBig12= 4.05D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 830 with 114 vectors. Isotropic polarizability for W= 0.000000 196.87 Bohr**3. 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410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 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|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|37 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 0.27209 0.49287 0.02032 -0.04396 0.01403 0.00468 0.00575 1.10441 0.88466 0.23304 0.23761 0.16813 0.75490 0.52427 0.53128 0.43140 0.45657 0.24344 0.15875 0.35717 0.28019 0.04639 0.07080 0.01806 0.00409 0.00462 0.01029 0.02159 0.01793 1.10443 0.88465 0.23361 0.23545 0.16763 0.75610 0.52582 0.52789 0.42780 0.45429 0.22184 0.21350 0.35755 -0.20940 0.24250 0.31016 0.02612 0.00429 0.00770 0.00711 0.01667 0.02384 1.10441 0.88468 0.23761 0.23280 0.16790 0.75589 0.53208 0.52409 0.43046 0.45488 0.16010 0.25746 0.35836 0.25385 -0.03137 0.15651 0.02403 0.00377 0.01077 0.00487 0.02121 0.01832 1.10442 0.88464 0.23409 0.23327 0.16820 0.75067 0.52730 0.53716 0.43166 0.42301 0.20994 0.23430 0.36409 -0.45796 0.20406 -0.15222 -0.01324 0.00393 0.01043 0.00700 0.01548 0.01858 0.27264 0.48596 0.01089 -0.07685 0.00929 0.00985 0.00556 1.10437 0.88463 0.23700 0.23227 0.17312 0.75226 0.52948 0.52052 0.43989 0.45900 0.19378 0.20328 0.36833 0.15012 0.11574 -0.08033 0.02100 0.00443 0.00782 0.00750 0.01557 0.02158 0.27213 0.49247 0.01800 -0.05080 0.00506 0.01352 0.00594 0.27199 0.48801 0.03817 -0.02448 0.00928 0.00977 0.00592 1.13233 0.85435 0.08758 0.19924 0.18718 0.64055 0.24831 0.44220 0.41359 0.29895 0.17368 0.12958 0.15472 0.03958 -0.11325 0.03087 -0.04319 0.02492 0.00907 0.03799 0.02867 0.01203 0.25298 0.56806 0.05537 0.01409 0.00440 0.01259 0.00195 0.20563 0.40525 0.14096 0.07996 0.00617 0.03606 0.00208 1.10447 0.88464 0.20276 0.24235 0.18406 0.75276 0.48225 0.53652 0.46246 0.41218 0.05925 0.17038 0.36936 -0.26693 0.07798 -0.09145 -0.04786 0.00598 0.01107 0.01236 0.03313 0.03107 1.09541 0.89592 0.23718 0.30726 0.24020 0.84317 0.55886 0.67581 0.56694 0.76161 0.35752 0.58893 0.37358 -0.47331 -0.20925 0.01553 -0.10212 0.00805 0.00927 0.00553 0.00582 0.00558 1.10444 0.88484 0.21644 0.21408 0.19768 0.74158 0.51927 0.51374 0.48018 0.47616 0.24716 0.29769 0.23605 -0.06249 0.00211 -0.01759 -0.00107 0.01542 0.02095 0.01047 0.01922 0.01017 1.10444 0.88482 0.21237 0.22367 0.19204 0.74201 0.51220 0.53122 0.47027 0.47383 0.22349 0.34150 0.21216 -0.04192 0.00394 0.04535 -0.02234 0.01390 0.02181 0.01292 0.01695 0.01053 1.10430 0.88498 0.20775 0.21714 0.21493 0.73195 0.50674 0.51705 0.51464 0.48639 0.21889 0.33722 0.29697 0.11798 -0.02652 0.02099 -0.03138 0.01157 0.01289 0.00969 0.01431 0.00886 0.27369 0.47333 0.00456 -0.01816 0.00694 0.00443 0.00936 0.27391 0.46929 0.04215 -0.01077 0.00399 0.01261 0.00356 1.10430 0.88498 0.20854 0.21515 0.21625 0.73183 0.50664 0.51490 0.51687 0.48634 0.23248 0.30935 0.31358 0.11942 -0.02179 -0.03221 0.01261 0.01359 0.01361 0.00571 0.01562 0.00880 0.27376 0.46989 0.00673 -0.01388 0.00613 0.00655 0.00840 0.27376 0.46970 0.03736 -0.01202 0.00383 0.01244 0.00381 1.10430 0.88504 0.21467 0.21659 0.20696 0.73076 0.51107 0.51495 0.50962 0.49204 0.31415 0.33427 0.20247 0.25611 0.01324 0.00309 -0.06078 0.01531 0.01282 0.00890 0.01268 0.00873 0.27242 0.48085 0.02510 -0.02546 0.00627 0.00642 0.00951 0.27265 0.48107 0.03847 0.00521 0.00448 0.01219 0.00475 0.27238 0.48083 0.02523 -0.02409 0.00694 0.00484 0.01041 0.27256 0.48059 0.03547 0.00290 0.00449 0.01242 0.00451 0.27320 0.48202 0.02494 -0.02438 0.01106 0.00638 0.00463 0.27266 0.48386 0.04709 0.02664 0.00450 0.01204 0.00465 1.10533 0.88455 0.15188 0.18012 0.20849 0.80528 0.41103 0.46120 0.51212 0.27053 0.11828 0.14568 0.18551 0.33616 0.07383 -0.00201 0.03328 0.04421 0.04925 0.04557 0.06042 0.05193 1.10533 0.88457 0.16031 0.16320 0.21698 0.80477 0.42529 0.43152 0.52839 0.27335 0.13075 0.12444 0.19770 0.32811 0.06584 0.01573 0.01646 0.04554 0.03884 0.05187 0.06306 0.05233 1.07786 0.91680 0.40899 0.33997 0.42657 1.08597 0.81226 0.70470 0.83938 0.89710 0.59651 0.44742 0.62643 -0.13447 0.00198 -0.01958 0.00856 0.00076 0.00020 0.00101 0.00159 0.00161 1.07786 0.91678 0.40027 0.41184 0.36351 1.08505 0.79803 0.81533 0.74017 0.90311 0.58190 0.60320 0.50550 -0.13809 0.00034 -0.00392 -0.01577 0.00123 0.00152 0.00123 0.00037 0.00058 1.07787 0.91679 0.33662 0.42310 0.41540 1.08630 0.69971 0.83399 0.82133 0.89854 0.43973 0.62455 0.61019 -0.13508 -0.00268 0.00191 0.00023 0.00069 0.00139 0.00016 0.00192 0.00095 1.07786 0.91680 0.40915 0.34521 0.42115 1.08623 0.81260 0.71310 0.83056 0.89524 0.59428 0.45757 0.61881 -0.12804 0.00504 -0.01195 0.00143 0.00074 0.00025 0.00110 0.00144 0.00161 1.07787 0.91680 0.32625 0.42259 0.42630 1.08646 0.68318 0.83316 0.83834 0.89708 0.42083 0.62544 0.63035 -0.12574 -0.00898 0.00660 0.00462 0.00078 0.00103 0.00005 0.00220 0.00102 1.07786 0.91679 0.41935 0.39132 0.36494 1.08501 0.82783 0.78369 0.74219 0.90353 0.62115 0.55889 0.50726 -0.15098 0.00432 -0.00482 -0.02347 0.00122 0.00074 0.00203 0.00053 0.00048 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 37 H C C C C H C H H B H 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 0.234230 -0.559601 -0.539544 -0.562667 0.261174 0.282654 -0.361359 0.243667 0.201341 0.011062 0.090549 0.123890 0.371206 0.232496 -0.126481 -0.185185 -0.377332 0.245843 0.205248 -0.376583 0.242411 0.211117 -0.506980 0.224893 0.181184 0.223464 0.187066 0.222169 0.148560 -0.132626 -0.124378 -0.041604 -0.050067 -0.053589 -0.050176 -0.066214 -0.029837 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 32 33 34 35 36 37 C C C C C B C N C C C C C C C F F F F F F -0.325370 -0.256890 -0.319000 0.261174 -0.160017 0.101611 0.371206 0.356386 0.324610 0.268342 0.028745 0.033947 -0.136251 -0.132626 -0.124378 -0.041604 -0.050067 -0.053589 -0.050176 -0.066214 -0.029837 -0.00000 226.924 -2.785 212.024 4.687 9.118 151.659 207.870 -4.692 209.832 3.755 8.975 152.799 -796.7877 -19.4038 -0.0009 -0.0007 -0.0006 5.6635 14.6029 24.3217 37.7513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -796.7615 15.0699 36.8635 47.8442 50.1643 59.2227 65.6327 96.5096 105.8533 122.6971 192.4995 202.7036 231.0963 248.3998 256.1106 276.5735 284.0044 309.3353 329.5990 338.0570 384.9191 462.4786 485.7664 498.8649 509.9442 515.7753 523.3962 529.2296 531.7534 564.5796 640.3456 647.1909 654.5084 705.5628 744.7864 748.1000 770.4733 779.6056 793.5624 825.1519 856.4904 885.2578 891.8548 899.8998 925.0536 929.2834 944.1857 961.0018 982.2874 990.4486 1023.2451 1046.9544 1060.1511 1067.9796 1080.2838 1082.4411 1089.7333 1104.8478 1110.4797 1119.0331 1134.2309 1163.3825 1177.0751 1193.1019 1210.6914 1213.6716 1258.9384 1275.7072 1291.6335 1302.4014 1304.9459 1317.6764 1326.4735 1327.9456 1342.5442 1361.3425 1365.1603 1395.7695 1399.3000 1401.1090 1430.5809 1485.3114 1487.3888 1490.9901 1500.1519 1502.0452 1517.5585 1531.2407 1642.1092 1677.0859 2652.9569 3012.0612 3016.0173 3035.9414 3046.7877 3049.6304 3101.9965 3105.6062 3108.9643 3114.5953 3122.0268 3189.2449 3197.0038 3206.7895 3217.1575 1.1605 9.6152 15.7864 15.6341 3.2884 6.2952 4.2961 4.2184 10.2733 6.3954 4.5920 3.4513 6.2759 1.9307 13.6353 10.5314 6.0863 7.8513 3.8994 3.8725 1.9904 3.0295 3.8896 3.3932 3.4756 3.0931 17.1576 11.0855 11.9111 3.3743 5.8173 3.1341 4.4265 9.4886 1.8946 5.4129 1.7839 3.5988 2.1456 1.4580 3.2550 1.3861 1.5129 1.4138 4.6925 2.5861 3.3406 2.2473 1.3425 1.4156 1.3200 2.8044 4.1104 1.9755 2.0606 1.8406 6.3713 5.2846 1.7347 8.3737 2.2125 1.4997 2.0867 1.1673 1.9808 1.5104 2.2808 2.0213 1.4953 3.7460 1.9669 1.3599 2.5861 3.9294 1.2869 1.3319 1.5199 1.4928 1.4393 1.4064 1.5063 1.0948 2.2978 1.0899 1.1059 1.0818 1.0982 2.5912 6.1764 6.1319 1.0217 1.0700 1.0690 1.0686 1.0646 1.0637 1.0954 1.0992 1.1015 1.0969 1.0958 1.0864 1.0898 1.0943 1.0990 0.4341 0.0013 0.0126 0.0211 0.0049 0.0130 0.0109 0.0231 0.0678 0.0567 0.1003 0.0836 0.1975 0.0702 0.5269 0.4746 0.2892 0.4426 0.2496 0.2607 0.1738 0.3818 0.5408 0.4975 0.5325 0.4848 2.7693 1.8293 1.9844 0.6337 1.4054 0.7734 1.1172 2.7831 0.6192 1.7848 0.6239 1.2887 0.7961 0.5849 1.4068 0.6400 0.7090 0.6746 2.3658 1.3158 1.7547 1.2228 0.7632 0.8182 0.8143 1.8111 2.7219 1.3276 1.4168 1.2706 4.4578 3.8007 1.2604 6.1781 1.6770 1.1959 1.7034 0.9790 1.7107 1.3108 2.1298 1.9381 1.4698 3.7438 1.9734 1.3911 2.6810 4.0826 1.3666 1.4543 1.6689 1.7134 1.6605 1.6267 1.8163 1.4230 2.9951 1.4276 1.4664 1.4380 1.4902 3.5796 9.8127 10.1615 4.2369 5.7196 5.7292 5.8031 5.8225 5.8284 6.2102 6.2461 6.2728 6.2695 6.2932 6.5108 6.5628 6.6301 6.7020 2467.3099 0.0163 0.0132 0.0614 0.4803 0.3600 1.6951 0.5793 3.7055 2.7171 0.5484 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