Gaussian 16 GINC-IRENE5371 PENASFRA no2_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=300 248.94639999999998 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35;11;12/E:(4,5)(8,9)(14,15)(16,17,18,19);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1;;/rA:35nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHNNO1O1O1O1/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;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;-.4589,2.5787,-.9959;-1.962,2.73,1.1677;.4124,1.9455,-1.8262;-.7735,3.7563,-1.2105;-2.3198,3.9734,.7487;-2.3354,2.3184,2.2735; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_benzopiperidine.log nprocshared=128 mem=30GB chk=no2_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 no2_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 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 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 1.0842 1.3893 1.3909 1.3966 1.0851 1.3891 1.0842 1.5857 1.4 1.0838 1.3914 1.5309 1.58 1.58 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 1.36 1.2376 1.36 1.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 32 10 10 34 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 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 33 34 35 35 120.0873 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 106.948 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 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 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 11 11 31 31 5 5 11 11 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 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 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 32 33 32 33 34 35 34 35 34 35 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 -41.8967 138.1033 71.7107 -108.2893 175.0445 -4.9555 -132.393 47.607 115.8784 -64.1216 10.9142 -169.0858 -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 Berny optimization. local minimum Step number 30 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00148 0.00231 0.00628 0.00672 0.00850 0.01060 0.01207 0.01689 0.01905 0.02045 0.02156 0.02199 0.02214 0.02221 0.02229 0.02236 0.02284 0.03558 0.03679 0.03883 0.04059 0.04193 0.04321 0.04471 0.04907 0.04915 0.05362 0.05634 0.05686 0.05936 0.06191 0.06343 0.07078 0.07708 0.07978 0.08017 0.08067 0.08100 0.08148 0.08353 0.08620 0.11396 0.11995 0.12066 0.12181 0.13199 0.14895 0.15683 0.15991 0.16000 0.16016 0.16124 0.17047 0.18430 0.21236 0.22008 0.22614 0.24278 0.24583 0.24917 0.26765 0.27552 0.28463 0.28492 0.28784 0.30093 0.30448 0.33630 0.33724 0.33761 0.33989 0.34151 0.34163 0.34464 0.34474 0.34483 0.34587 0.34617 0.34756 0.35470 0.35486 0.35497 0.35535 0.36629 0.37213 0.40805 0.42665 0.45671 0.46703 0.47219 0.47394 0.61231 0.69791 0.90954 1.02640 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.12258907e-06 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 D101 D102 D103 D104 D105 D106 D107 D108 2.04774 2.62234 2.62733 2.64347 2.04729 2.62247 2.04821 2.96823 2.64988 2.04905 2.62630 2.89303 2.97224 2.96385 1.64521 2.89272 2.72257 2.78882 2.79447 2.87910 2.06368 2.07599 2.87578 2.05997 2.07733 2.88767 2.06490 2.07111 2.88727 2.06479 2.07083 2.06457 2.07310 2.31102 2.29745 2.30251 2.30738 2.09040 2.09649 2.09629 2.10943 2.09042 2.08330 2.09444 2.09811 2.09063 2.12093 2.06257 2.09965 2.09725 2.09053 2.09536 1.97923 2.01947 2.05367 1.71288 1.69713 1.94467 1.57238 2.11306 2.05204 2.11808 1.66436 1.90990 1.92384 1.99457 1.97702 1.96962 1.92260 1.87881 1.91583 1.94136 1.92213 1.88217 1.92464 1.87472 1.90222 1.93892 1.92949 1.89249 1.93891 1.89855 1.90455 1.93704 1.91587 1.86725 1.94011 1.89811 1.90047 1.93686 1.91993 1.86648 1.92647 1.92525 1.90802 1.92741 1.90894 1.86666 2.03118 2.08777 2.16365 2.03421 2.08644 2.16250 3.13848 3.23003 -3.14025 0.00991 0.00285 -3.13018 3.13971 0.00257 -0.00340 -3.14053 3.13709 0.00446 -0.01303 3.13752 -3.13426 -0.00347 0.00290 3.13368 2.90263 -1.42040 0.93998 -0.24811 1.71204 -2.21076 -0.01143 3.13164 3.13902 -0.00110 0.01104 -3.13208 -3.14135 -0.00129 0.30387 -1.83661 2.47507 -1.13528 1.97104 0.97553 -2.20133 2.74039 -0.43647 -0.97020 2.16236 -3.08625 0.04631 1.42155 -1.72907 -0.24626 -2.29968 1.80759 0.11585 2.10784 -1.88664 -3.02427 -1.03227 1.25643 -1.12946 0.99006 3.03433 -2.97137 -0.85185 1.19242 1.01952 3.13904 -1.09987 1.12398 -0.99122 -3.03816 2.96495 0.84975 -1.19720 -1.01723 -3.13243 1.10381 -0.97477 -3.11190 1.13991 -3.05659 1.08946 -0.94192 1.14087 -0.99626 -3.02764 0.96856 3.10595 -1.14926 3.04504 -1.10075 0.92723 -1.13621 1.00119 3.02917 0.94730 3.08210 -1.15318 3.06199 -1.08639 0.96151 -1.16071 0.97409 3.02200 -0.94460 -3.07814 1.15533 -3.05943 1.09022 -0.95950 1.16178 -0.97175 -3.02148 -0.00000 0.00021 0.00019 0.00003 -0.00000 -0.00002 0.00000 0.00135 -0.00087 -0.00000 -0.00021 -0.02538 0.00000 0.00000 0.01395 -0.01509 -0.00206 0.00008 0.00013 0.00004 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00013 0.00000 0.00000 -0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00006 0.00012 -0.00004 0.00002 0.00002 -0.00012 0.00006 0.00006 0.00020 -0.00047 0.00028 0.00026 -0.00052 0.00026 0.00165 -0.00039 -0.00034 -0.00041 -0.00084 0.00039 0.00313 0.00103 -0.00307 0.00204 -0.00156 0.00100 -0.00000 0.00020 0.00065 -0.00039 0.00012 -0.00007 -0.00000 -0.00008 0.00001 0.00002 0.00022 -0.00016 0.00003 -0.00000 -0.00012 0.00003 0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00000 -0.00012 0.00008 -0.00000 -0.00006 0.00013 -0.00002 0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00032 -0.00033 -0.00006 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-0.00003 0.00006 0.00004 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 2.04774 2.62234 2.62733 2.64347 2.04729 2.62247 2.04821 2.96823 2.64988 2.04905 2.62629 2.89303 2.97225 2.96382 1.64521 2.89272 2.72258 2.78882 2.79447 2.87909 2.06368 2.07599 2.87579 2.05997 2.07733 2.88767 2.06490 2.07111 2.88727 2.06479 2.07083 2.06457 2.07309 2.31103 2.29745 2.30252 2.30737 2.09040 2.09649 2.09629 2.10943 2.09041 2.08331 2.09444 2.09811 2.09063 2.12091 2.06256 2.09967 2.09725 2.09053 2.09536 1.97925 2.01958 2.05353 1.71276 1.69720 1.94472 1.57239 2.11306 2.05204 2.11808 1.66436 1.90993 1.92382 1.99456 1.97701 1.96963 1.92261 1.87882 1.91582 1.94135 1.92213 1.88218 1.92464 1.87471 1.90221 1.93894 1.92949 1.89249 1.93891 1.89855 1.90455 1.93704 1.91587 1.86725 1.94011 1.89811 1.90049 1.93686 1.91992 1.86647 1.92647 1.92525 1.90803 1.92741 1.90894 1.86666 2.03107 2.08789 2.16365 2.03415 2.08650 2.16250 3.13853 3.22992 -3.14023 0.00989 0.00287 -3.13019 3.13971 0.00256 -0.00340 -3.14054 3.13705 0.00441 -0.01304 3.13752 -3.13426 -0.00348 0.00290 3.13368 2.90281 -1.42030 0.94015 -0.24793 1.71215 -2.21059 -0.01139 3.13168 3.13905 -0.00107 0.01103 -3.13210 -3.14136 -0.00130 0.30360 -1.83695 2.47469 -1.13372 1.97283 0.97709 -2.19954 2.74199 -0.43465 -0.97090 2.16157 -3.08696 0.04551 1.42093 -1.72978 -0.24605 -2.29947 1.80778 0.11574 2.10777 -1.88672 -3.02437 -1.03234 1.25636 -1.12949 0.99003 3.03430 -2.97141 -0.85189 1.19238 1.01949 3.13901 -1.09990 1.12405 -0.99117 -3.03811 2.96499 0.84977 -1.19717 -1.01720 -3.13242 1.10383 -0.97476 -3.11189 1.13991 -3.05659 1.08946 -0.94192 1.14087 -0.99626 -3.02764 0.96854 3.10594 -1.14926 3.04503 -1.10075 0.92723 -1.13620 1.00120 3.02918 0.94731 3.08211 -1.15316 3.06200 -1.08638 0.96153 -1.16070 0.97410 3.02201 -0.94461 -3.07814 1.15532 -3.05945 1.09021 -0.95952 1.16179 -0.97175 -3.02147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002613 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.462913e-09 Optimization completed on the basis of negligible forces. -- 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 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 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 1.0836 1.3877 1.3903 1.3989 1.0834 1.3877 1.0839 1.5707 1.4023 1.0843 1.3898 1.5309 1.5728 1.5684 0.8706 1.5308 1.4407 1.4758 1.4788 1.5236 1.0921 1.0986 1.5218 1.0901 1.0993 1.5281 1.0927 1.096 1.5279 1.0926 1.0958 1.0925 1.097 1.2229 1.2158 1.2184 1.221 -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 = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0254|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.014|-DE/DX = -0.0151|-DE/DX = -0.0021|-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 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 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 32 10 10 34 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 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 33 34 35 35 119.7712 120.1201 120.1086 120.8615 119.7723 119.3643 120.0025 120.2129 119.7841 121.5204 118.1763 120.3013 120.1635 119.7783 120.0553 113.4014 115.7074 117.6663 98.1407 97.2386 111.4213 90.0906 121.0694 117.5734 121.3572 95.3608 109.4292 110.2281 114.2804 113.275 112.8512 110.1567 107.648 109.769 111.2317 110.13 107.8407 110.2737 107.4135 108.9894 111.0917 110.5519 108.4316 111.0912 108.7788 109.1228 110.9843 109.7712 106.9856 111.1598 108.7538 108.8892 110.9742 110.0042 106.9413 110.3789 110.309 109.3217 110.4323 109.3745 106.9519 116.378 119.6203 123.9683 116.5519 119.544 123.9019 -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 = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0017|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0031|-DE/DX = 0.001|-DE/DX = -0.0031|-DE/DX = 0.002|-DE/DX = -0.0016|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 11 12 14 1 -1 179.8217 -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 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 11 11 31 31 5 5 11 11 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 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 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 32 33 32 33 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-0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0 (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 7 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 35 35 35 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 0 248.94639999999998 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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 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 31 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 32 O 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 O 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 O 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 O 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 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 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|31 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|32 O 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 O 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 O 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 O 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 0.27180 0.49178 0.01582 -0.03985 0.01416 0.00469 0.00566 1.10441 0.88468 0.23377 0.23683 0.16849 0.75590 0.52632 0.53012 0.43239 0.45443 0.24085 0.15779 0.35556 0.23250 0.03901 0.02262 0.01638 0.00414 0.00477 0.00981 0.02146 0.01800 1.10444 0.88465 0.23387 0.23680 0.16507 0.75810 0.52781 0.53073 0.42298 0.46202 0.21722 0.21864 0.34280 0.19004 0.09820 0.21849 0.05401 0.00436 0.00801 0.00729 0.01687 0.02330 1.10443 0.88467 0.23817 0.23325 0.16576 0.75801 0.53325 0.52587 0.42597 0.45296 0.15922 0.25934 0.35058 0.21642 -0.04048 0.14364 0.02326 0.00376 0.01084 0.00498 0.02121 0.01829 1.10437 0.88474 0.23492 0.23003 0.17401 0.74919 0.52940 0.53208 0.44578 0.42657 0.20365 0.24551 0.38169 -0.46706 -0.21731 0.24076 -0.00393 0.00390 0.01074 0.00574 0.01577 0.01876 0.27127 0.47766 0.01182 -0.05963 0.00931 0.01051 0.00556 1.10437 0.88464 0.23731 0.23208 0.17336 0.75232 0.53023 0.52041 0.44095 0.46260 0.19422 0.20147 0.36611 0.12904 0.13114 -0.08484 0.01429 0.00443 0.00774 0.00732 0.01562 0.02144 0.27192 0.49128 0.01265 -0.05327 0.00505 0.01359 0.00584 0.27172 0.48728 0.03641 -0.02794 0.00934 0.00978 0.00592 1.13259 0.85437 0.09905 0.19779 0.15243 0.66394 0.27511 0.43719 0.36077 0.09459 0.14737 0.04755 0.03635 0.09231 0.02504 0.05450 -0.01060 0.02895 0.02008 0.05475 0.03241 0.01912 0.25258 0.55435 0.08338 -0.12224 0.00453 0.01141 0.00350 0.20527 0.40720 0.13747 0.18082 0.00692 0.03390 0.00412 1.10449 0.88466 0.20384 0.24202 0.18197 0.75455 0.48467 0.53707 0.45738 0.40559 0.05309 0.17320 0.36388 -0.19050 0.08824 -0.20265 -0.05613 0.00611 0.01155 0.01266 0.03255 0.03116 1.09542 0.89592 0.23686 0.30331 0.24352 0.84365 0.55820 0.66949 0.57264 0.76272 0.35640 0.57693 0.38820 -0.42701 -0.17475 0.00610 -0.07172 0.00801 0.00892 0.00553 0.00598 0.00576 1.10444 0.88485 0.21522 0.21223 0.20068 0.74167 0.51722 0.51040 0.48549 0.47673 0.24003 0.28719 0.25045 -0.08407 0.01094 -0.03520 0.00301 0.01434 0.02076 0.01089 0.01885 0.01104 1.10445 0.88482 0.21410 0.22501 0.18892 0.74316 0.51520 0.53420 0.46461 0.46840 0.23123 0.33887 0.20312 0.00819 0.02974 0.08343 -0.00772 0.01379 0.02124 0.01391 0.01598 0.01068 1.10430 0.88498 0.20756 0.21735 0.21489 0.73176 0.50596 0.51741 0.51526 0.48802 0.22218 0.33941 0.29076 0.12382 -0.01533 0.02787 -0.04214 0.01064 0.01289 0.01129 0.01332 0.00918 0.27378 0.47486 0.00607 -0.01868 0.00658 0.00425 0.00990 0.27390 0.46939 0.04218 -0.00643 0.00400 0.01235 0.00391 1.10429 0.88499 0.20822 0.21515 0.21681 0.73185 0.50659 0.51563 0.51741 0.48698 0.22806 0.30351 0.32277 0.10579 -0.03228 -0.04122 0.01693 0.01338 0.01302 0.00612 0.01545 0.00937 0.27312 0.46294 -0.00128 -0.00365 0.00658 0.00756 0.00767 0.27376 0.47012 0.03198 -0.01511 0.00385 0.01208 0.00407 1.10430 0.88504 0.21470 0.21649 0.20710 0.73068 0.51124 0.51515 0.50951 0.49214 0.31331 0.33104 0.20559 0.26591 0.01433 0.00141 -0.05279 0.01458 0.01264 0.00988 0.01208 0.00922 0.27235 0.48040 0.02317 -0.02675 0.00652 0.00676 0.00892 0.27253 0.48088 0.03714 0.00650 0.00448 0.01191 0.00506 0.27227 0.48036 0.02434 -0.02401 0.00671 0.00475 0.01076 0.27236 0.47838 0.03079 0.00573 0.00448 0.01221 0.00469 0.27314 0.48165 0.02419 -0.02503 0.01102 0.00642 0.00464 0.27268 0.48380 0.04697 0.02713 0.00454 0.01174 0.00491 1.09578 0.89569 0.23524 0.24866 0.26392 0.91544 0.55269 0.57529 0.60623 0.55231 0.24368 0.28316 0.31192 0.16685 0.10023 0.08125 0.18388 0.02341 0.02344 0.02657 0.03301 0.02486 1.09577 0.89570 0.25473 0.23247 0.26105 0.91523 0.58837 0.54788 0.60294 0.55129 0.15968 0.36384 0.29789 0.11998 0.15551 0.05326 0.14109 0.02296 0.04047 0.01028 0.02493 0.03224 1.08466 0.90854 0.28617 0.35100 0.31232 1.02846 0.61451 0.72607 0.66138 0.91485 0.38529 0.55346 0.40118 -0.20927 -0.01673 -0.01958 0.00439 0.00381 0.00694 0.00308 0.00322 0.00241 1.08467 0.90852 0.29320 0.27788 0.37693 1.03111 0.62737 0.60070 0.77343 0.92247 0.39578 0.33648 0.57261 -0.30611 -0.02493 0.00556 -0.01120 0.00269 0.00188 0.00260 0.00550 0.00753 1.08467 0.90853 0.26120 0.31807 0.36895 1.03138 0.57529 0.66618 0.75928 0.91513 0.22678 0.52073 0.56984 -0.25743 -0.01343 -0.00889 -0.00498 0.00264 0.00430 0.00009 0.00760 0.00530 1.08467 0.90855 0.34760 0.29669 0.30423 1.02994 0.72509 0.62929 0.64752 0.91449 0.47335 0.46792 0.38444 -0.23023 -0.03512 0.00168 0.00620 0.00422 0.00620 0.00391 0.00217 0.00317 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 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 N N O O O O 0.235941 -0.450225 -0.725695 -0.493398 0.250684 0.273493 -0.346254 0.252936 0.207483 0.184348 0.212488 0.024301 0.420610 0.129885 -0.097179 -0.305294 -0.391351 0.243237 0.200698 -0.348820 0.247055 0.219244 -0.523572 0.228622 0.181504 0.224821 0.191348 0.223975 0.148225 -0.443486 -0.367565 -0.006156 0.115320 0.058760 0.024017 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.393420 -0.386924 -0.358838 -0.350152 -0.349264 -0.019835 -0.011630 0.028803 0.032864 0.033718 2.392486 2.397864 1.582510 1.450462 1.391793 2.292010 2.499644 1.375399 1.327832 0.213932 9.150952377498D+02 5.3299 -9.1014 -0.5910 10.5638 -106.7009 -132.2606 -124.9601 14.9698 6.0183 -1.0811 14.6063 -10.9534 -3.6529 14.9698 6.0183 -1.0811 110.8012 -299.0382 -20.7966 74.6197 -107.1547 -22.6821 59.2021 -106.2667 -13.5260 7.9453 -3023.4964 -2751.2857 -1012.6033 461.9459 109.7756 527.8099 -85.1924 60.0473 -148.6678 -1022.1453 -718.6150 -724.4564 -60.4603 56.4825 149.0933 0 -918.5932059 2.334E-9 0.005155 10.8594165,-8.1435961,-2.7158204,11.1296453,4.4744435,-0.8037522 C01 [X(C11H16B1N3O4)] 2.0969365 -3.5807807 -0.2325321 0.000001538 -0.000000172 -0.000012830 0.000000718 -0.000000378 -0.000010737 0.000000606 0.000000545 -0.000004834 0.000001195 0.000000577 -0.000008879 0.000000661 -0.000000994 -0.000002794 -0.000000455 -0.000001045 -0.000008495 0.000001774 0.000001032 -0.000004949 0.000002327 0.000000248 -0.000010524 0.000001545 0.000000522 -0.000004861 0.026275314 0.001922330 0.008088676 -0.028863379 0.011552528 -0.002968604 0.005088732 -0.027177360 -0.009042119 -0.000000565 -0.000000016 -0.000003512 -0.002501269 0.013700330 0.003925162 -0.000003354 -0.000000988 -0.000000273 0.000001284 0.000003041 0.000000521 -0.000002633 -0.000001013 0.000005731 -0.000003900 -0.000002388 0.000000980 -0.000001456 -0.000000678 0.000000828 0.000003165 0.000001597 0.000007026 0.000004108 0.000003070 0.000001591 0.000003177 0.000002009 0.000002643 0.000000351 0.000000633 0.000007487 -0.000004389 -0.000001864 0.000005949 -0.000004315 -0.000001659 0.000006799 0.000005202 0.000003238 0.000007940 0.000002533 0.000001592 0.000007644 -0.000000495 0.000000496 0.000010695 0.000000920 0.000001085 0.000006365 0.000003632 -0.000000385 0.000003067 -0.000000447 -0.000009389 -0.000000610 0.000002768 0.000001381 0.000000581 0.000000406 0.000003517 -0.000002358 -0.000007380 -0.000000554 -0.000003591 -0.000007919 -0.000000886 0.000000286 248.94639999999998 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35;11;12/E:(4,5)(8,9)(14,15)(16,17,18,19);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1;;/rA:35nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHNNO1O1O1O1/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;s31;s31;/rC:-4.3109,-1.4898,-.491;-3.2588,-1.2541,-.3823;-2.8682,.0531,-.1288;-2.3037,-2.2582,-.4946;-1.5163,.3831,.014;-3.6177,.8293,-.0318;-.9569,-1.9532,-.3571;-2.6069,-3.2796,-.6935;-.2093,-2.733,-.451;-1.0565,1.8585,.2952;.403,1.9653,.7448;.5568,1.1642,.4404;-.5677,-.6419,-.1114;.8215,-.2853,.0255;1.5236,-.9879,1.117;1.5634,-.3238,-1.253;2.9012,-.3748,1.3353;.9071,-.905,2.0146;1.619,-2.0544,.8715;2.942,.2976,-1.0817;.9747,.2246,-1.9885;1.6494,-1.3681,-1.5854;3.7182,-.3842,.044;3.4121,-.9301,2.1256;2.7836,.6548,1.6921;3.481,.2233,-2.0292;2.8253,1.3651,-.8634;4.6791,.1119,.1996;3.9359,-1.4212,-.2402;-.9712,2.7981,-.9633;-1.6956,2.5994,1.5209;-.1334,2.5048,-1.8045;-1.7429,3.7314,-1.0697;-2.9122,2.6623,1.5455;-.972,3.065,2.3872; Gaussian 16 GINC-IRENE5371 PENASFRA no2_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 0 248.94639999999998 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14,30,31,32,33,34,35;11;12/E:(4,5)(8,9)(14,15)(16,17,18,19);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3,16.1,17.1,18.1,19.1;;/rA:35nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHNNO1O1O1O1/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;s31;s31;/rC:-4.3109,-1.4898,-.491;-3.2588,-1.2541,-.3823;-2.8682,.0531,-.1288;-2.3037,-2.2582,-.4946;-1.5163,.3831,.014;-3.6177,.8293,-.0318;-.9569,-1.9532,-.3571;-2.6069,-3.2796,-.6935;-.2093,-2.733,-.451;-1.0565,1.8585,.2952;.403,1.9653,.7448;.5568,1.1642,.4404;-.5677,-.6419,-.1114;.8215,-.2853,.0255;1.5236,-.9879,1.117;1.5634,-.3238,-1.253;2.9012,-.3748,1.3353;.9071,-.905,2.0146;1.619,-2.0544,.8715;2.942,.2976,-1.0817;.9747,.2246,-1.9885;1.6494,-1.3681,-1.5854;3.7182,-.3842,.044;3.4121,-.9301,2.1256;2.7836,.6548,1.6921;3.481,.2233,-2.0292;2.8253,1.3651,-.8634;4.6791,.1119,.1996;3.9359,-1.4212,-.2402;-.9712,2.7981,-.9633;-1.6956,2.5994,1.5209;-.1334,2.5048,-1.8045;-1.7429,3.7314,-1.0697;-2.9122,2.6623,1.5455;-.972,3.065,2.3872; no2_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 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 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 1.0836 1.3877 1.3903 1.3989 1.0834 1.3877 1.0839 1.5707 1.4023 1.0843 1.3898 1.5309 1.5728 1.5684 0.8706 1.5308 1.4407 1.4758 1.4788 1.5236 1.0921 1.0986 1.5218 1.0901 1.0993 1.5281 1.0927 1.096 1.5279 1.0926 1.0958 1.0925 1.097 1.2229 1.2158 1.2184 1.221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 32 10 10 34 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 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 33 34 35 35 119.7712 120.1201 120.1086 120.8615 119.7723 119.3643 120.0025 120.2129 119.7841 121.5204 118.1763 120.3013 120.1635 119.7783 120.0553 113.4014 115.7074 117.6663 98.1407 97.2386 111.4213 90.0906 121.0694 117.5734 121.3572 95.3608 109.4292 110.2281 114.2804 113.275 112.8512 110.1567 107.648 109.769 111.2317 110.13 107.8407 110.2737 107.4135 108.9894 111.0917 110.5519 108.4316 111.0912 108.7788 109.1228 110.9843 109.7712 106.9856 111.1598 108.7538 108.8892 110.9742 110.0042 106.9413 110.3789 110.309 109.3217 110.4323 109.3745 106.9519 116.378 119.6203 123.9683 116.5519 119.544 123.9019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 11 11 12 12 14 14 1 1 -1 -2 179.8217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.0669 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 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 11 11 31 31 5 5 11 11 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 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 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 32 33 32 33 34 35 34 35 34 35 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 -179.9231 0.5676 0.1631 -179.3462 179.8919 0.1472 -0.1947 -179.9393 179.7419 0.2555 -0.7468 179.7668 -179.5797 -0.199 0.1661 179.5467 166.3085 -81.3831 53.857 -14.2159 98.0925 -126.6674 -0.6548 179.4297 179.8523 -0.0631 0.6326 -179.4552 -179.9861 -0.0739 17.4106 -105.2301 141.8108 -65.047 112.9324 55.8938 -126.1268 157.0129 -25.0076 -55.5886 123.894 -176.8292 2.6534 81.4487 -99.0687 -14.1099 -131.7617 103.5673 6.6376 120.7705 -108.0965 -173.2776 -59.1447 71.9883 -64.7136 56.7261 173.8541 -170.247 -48.8074 68.3206 58.4142 179.8538 -63.0181 64.3996 -56.7926 -174.0738 169.879 48.6869 -68.5944 -58.283 -179.4752 63.2436 -55.85 -178.2988 65.3118 -175.1299 62.4213 -53.9681 65.3671 -57.0817 -173.4712 55.4941 177.958 -65.8475 174.4681 -63.0681 53.1264 -65.0999 57.3639 173.5584 54.2766 176.5916 -66.0721 175.4392 -62.2458 55.0905 -66.5038 55.8112 173.1476 -54.1217 -176.3643 66.1952 -175.2926 62.4649 -54.9756 66.5651 -55.6774 -173.1179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00133 0.00229 0.00417 0.00472 0.00528 0.00639 0.01218 0.01393 0.01536 0.01711 0.01774 0.01945 0.02164 0.02319 0.02544 0.02598 0.02788 0.02814 0.02881 0.03140 0.03474 0.03716 0.03879 0.03898 0.03973 0.04048 0.04170 0.04327 0.05103 0.05427 0.05453 0.05634 0.05934 0.06086 0.06507 0.06921 0.07099 0.07390 0.07815 0.07924 0.08210 0.09670 0.10245 0.10566 0.11078 0.11244 0.11403 0.11896 0.12323 0.12514 0.13529 0.14213 0.17128 0.17638 0.18221 0.18934 0.19430 0.19495 0.19954 0.21628 0.22151 0.24761 0.25829 0.26136 0.26546 0.26765 0.29210 0.30504 0.30576 0.32802 0.32869 0.33051 0.33217 0.33355 0.33998 0.34058 0.34116 0.34286 0.34683 0.35005 0.35255 0.36087 0.36305 0.36409 0.36428 0.36727 0.39743 0.42717 0.46998 0.48218 0.51618 0.59318 0.60141 0.83065 0.83538 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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= 85.53 degrees. 1 2 1 0.00036023 0.00000027 0.00000000 0.00000025 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D101 D102 D103 D104 D105 D106 D107 D108 2.04774 2.62234 2.62733 2.64347 2.04729 2.62247 2.04821 2.96823 2.64988 2.04905 2.62630 2.89303 2.97224 2.96385 1.64521 2.89272 2.72257 2.78882 2.79447 2.87910 2.06368 2.07599 2.87578 2.05997 2.07733 2.88767 2.06490 2.07111 2.88727 2.06479 2.07083 2.06457 2.07310 2.31102 2.29745 2.30251 2.30738 2.09040 2.09649 2.09629 2.10943 2.09042 2.08330 2.09444 2.09811 2.09063 2.12093 2.06257 2.09965 2.09725 2.09053 2.09536 1.97923 2.01947 2.05367 1.71288 1.69713 1.94467 1.57238 2.11306 2.05204 2.11808 1.66436 1.90990 1.92384 1.99457 1.97702 1.96962 1.92260 1.87881 1.91583 1.94136 1.92213 1.88217 1.92464 1.87472 1.90222 1.93892 1.92949 1.89249 1.93891 1.89855 1.90455 1.93704 1.91587 1.86725 1.94011 1.89811 1.90047 1.93686 1.91993 1.86648 1.92647 1.92525 1.90802 1.92741 1.90894 1.86666 2.03118 2.08777 2.16365 2.03421 2.08644 2.16250 3.13848 3.23003 -3.14025 0.00991 0.00285 -3.13018 3.13971 0.00257 -0.00340 -3.14053 3.13709 0.00446 -0.01303 3.13752 -3.13426 -0.00347 0.00290 3.13368 2.90263 -1.42040 0.93998 -0.24811 1.71204 -2.21076 -0.01143 3.13164 3.13902 -0.00110 0.01104 -3.13208 -3.14135 -0.00129 0.30387 -1.83661 2.47507 -1.13528 1.97104 0.97553 -2.20133 2.74039 -0.43647 -0.97020 2.16236 -3.08625 0.04631 1.42155 -1.72907 -0.24626 -2.29968 1.80759 0.11585 2.10784 -1.88664 -3.02427 -1.03227 1.25643 -1.12946 0.99006 3.03433 -2.97137 -0.85185 1.19242 1.01952 3.13904 -1.09987 1.12398 -0.99122 -3.03816 2.96495 0.84975 -1.19720 -1.01723 -3.13243 1.10381 -0.97477 -3.11190 1.13991 -3.05659 1.08946 -0.94192 1.14087 -0.99626 -3.02764 0.96856 3.10595 -1.14926 3.04504 -1.10075 0.92723 -1.13621 1.00119 3.02917 0.94730 3.08210 -1.15318 3.06199 -1.08639 0.96151 -1.16071 0.97409 3.02200 -0.94460 -3.07814 1.15533 -3.05943 1.09022 -0.95950 1.16178 -0.97175 -3.02148 -0.00000 0.00021 0.00019 0.00003 -0.00000 -0.00002 0.00000 0.00135 -0.00087 -0.00000 -0.00021 -0.02538 0.00000 0.00000 0.01395 -0.01509 -0.00206 0.00008 0.00013 0.00004 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00013 0.00000 0.00000 -0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00006 0.00012 -0.00004 0.00002 0.00002 -0.00012 0.00006 0.00006 0.00020 -0.00047 0.00028 0.00026 -0.00052 0.00026 0.00165 -0.00039 -0.00034 -0.00041 -0.00084 0.00039 0.00313 0.00103 -0.00307 0.00204 -0.00156 0.00100 -0.00000 0.00020 0.00065 -0.00039 0.00012 -0.00007 -0.00000 -0.00008 0.00001 0.00002 0.00022 -0.00016 0.00003 -0.00000 -0.00012 0.00003 0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00000 -0.00012 0.00008 -0.00000 -0.00006 0.00013 -0.00002 0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00032 -0.00033 -0.00006 0.00008 0.00003 0.00017 -0.00002 0.00003 -0.00011 -0.00006 0.00035 0.00018 0.00021 0.00004 0.00011 -0.00004 0.00006 -0.00008 -0.00048 -0.00011 -0.00037 -0.00031 0.00005 -0.00021 -0.00034 -0.00025 -0.00050 -0.00042 0.00027 0.00018 0.00013 0.00004 -0.00009 -0.00011 -0.00026 -0.00069 -0.00069 0.00085 0.00085 -0.00016 -0.00016 0.00061 0.00062 -0.00067 -0.00067 0.00005 0.00005 -0.00055 -0.00030 -0.00060 -0.00094 -0.00058 -0.00033 -0.00086 -0.00050 -0.00024 -0.00047 -0.00054 -0.00056 0.00075 0.00068 0.00066 -0.00001 -0.00008 -0.00010 0.00090 0.00088 0.00091 -0.00064 -0.00067 -0.00064 -0.00011 -0.00014 -0.00011 -0.00009 -0.00007 -0.00006 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00018 0.00009 0.00010 0.00012 0.00002 0.00004 0.00009 -0.00001 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0.00000 0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00008 -0.00010 -0.00010 0.00005 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00012 0.00014 -0.00001 -0.00007 0.00007 0.00000 0.00004 -0.00010 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00021 0.00015 0.00020 0.00020 0.00014 0.00019 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00029 -0.00033 -0.00037 0.00150 0.00172 0.00149 0.00171 0.00151 0.00174 -0.00059 -0.00063 -0.00060 -0.00065 -0.00052 -0.00056 0.00024 0.00022 0.00021 -0.00012 -0.00007 -0.00006 -0.00013 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00005 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00008 -0.00010 -0.00010 0.00005 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00012 0.00014 -0.00001 -0.00007 0.00007 0.00000 0.00004 -0.00010 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00021 0.00015 0.00020 0.00020 0.00014 0.00019 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00029 -0.00033 -0.00037 0.00150 0.00172 0.00149 0.00171 0.00151 0.00174 -0.00059 -0.00063 -0.00060 -0.00065 -0.00052 -0.00056 0.00024 0.00022 0.00021 -0.00012 -0.00007 -0.00006 -0.00013 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00005 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 2.04774 2.62234 2.62733 2.64347 2.04729 2.62247 2.04821 2.96822 2.64988 2.04905 2.62629 2.89303 2.97226 2.96382 1.64521 2.89272 2.72258 2.78882 2.79447 2.87909 2.06368 2.07599 2.87579 2.05997 2.07733 2.88767 2.06490 2.07111 2.88727 2.06479 2.07083 2.06457 2.07309 2.31103 2.29745 2.30252 2.30737 2.09040 2.09649 2.09629 2.10944 2.09041 2.08331 2.09444 2.09811 2.09063 2.12091 2.06256 2.09968 2.09725 2.09053 2.09536 1.97925 2.01956 2.05356 1.71277 1.69719 1.94471 1.57241 2.11306 2.05205 2.11808 1.66436 1.90995 1.92379 1.99456 1.97702 1.96963 1.92261 1.87882 1.91582 1.94135 1.92213 1.88217 1.92464 1.87471 1.90221 1.93894 1.92949 1.89250 1.93891 1.89855 1.90455 1.93704 1.91587 1.86725 1.94011 1.89811 1.90049 1.93686 1.91992 1.86647 1.92647 1.92525 1.90803 1.92741 1.90894 1.86666 2.03106 2.08791 2.16364 2.03415 2.08651 2.16250 3.13852 3.22993 -3.14023 0.00990 0.00286 -3.13019 3.13970 0.00256 -0.00340 -3.14054 3.13704 0.00442 -0.01305 3.13751 -3.13426 -0.00347 0.00290 3.13369 2.90284 -1.42026 0.94018 -0.24791 1.71217 -2.21058 -0.01139 3.13167 3.13906 -0.00107 0.01102 -3.13209 -3.14137 -0.00130 0.30358 -1.83694 2.47470 -1.13379 1.97276 0.97702 -2.19962 2.74191 -0.43473 -0.97079 2.16173 -3.08685 0.04566 1.42103 -1.72964 -0.24603 -2.29946 1.80780 0.11572 2.10778 -1.88670 -3.02440 -1.03234 1.25636 -1.12946 0.99006 3.03433 -2.97140 -0.85187 1.19239 1.01950 3.13902 -1.09990 1.12405 -0.99117 -3.03811 2.96498 0.84977 -1.19718 -1.01720 -3.13242 1.10383 -0.97476 -3.11190 1.13991 -3.05660 1.08946 -0.94192 1.14087 -0.99626 -3.02764 0.96854 3.10594 -1.14927 3.04503 -1.10076 0.92722 -1.13620 1.00120 3.02917 0.94731 3.08211 -1.15316 3.06200 -1.08639 0.96152 -1.16070 0.97410 3.02201 -0.94461 -3.07814 1.15532 -3.05944 1.09021 -0.95951 1.16179 -0.97175 -3.02147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002634 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.740672e-09 Optimization completed on the basis of negligible forces. -- 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 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 30 30 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 1.0836 1.3877 1.3903 1.3989 1.0834 1.3877 1.0839 1.5707 1.4023 1.0843 1.3898 1.5309 1.5728 1.5684 0.8706 1.5308 1.4407 1.4758 1.4788 1.5236 1.0921 1.0986 1.5218 1.0901 1.0993 1.5281 1.0927 1.096 1.5279 1.0926 1.0958 1.0925 1.097 1.2229 1.2158 1.2184 1.221 -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 = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0254|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.014|-DE/DX = -0.0151|-DE/DX = -0.0021|-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 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 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 32 10 10 34 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 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 33 34 35 35 119.7712 120.1201 120.1086 120.8615 119.7723 119.3643 120.0025 120.2129 119.7841 121.5204 118.1763 120.3013 120.1635 119.7783 120.0553 113.4014 115.7074 117.6663 98.1407 97.2386 111.4213 90.0906 121.0694 117.5734 121.3572 95.3608 109.4292 110.2281 114.2804 113.275 112.8512 110.1567 107.648 109.769 111.2317 110.13 107.8407 110.2737 107.4135 108.9894 111.0917 110.5519 108.4316 111.0912 108.7788 109.1228 110.9843 109.7712 106.9856 111.1598 108.7538 108.8892 110.9742 110.0042 106.9413 110.3789 110.309 109.3217 110.4323 109.3745 106.9519 116.378 119.6203 123.9683 116.5519 119.544 123.9019 -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 = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0017|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0031|-DE/DX = 0.001|-DE/DX = -0.0031|-DE/DX = 0.002|-DE/DX = -0.0016|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 11 12 14 1 -1 179.8217 -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 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 11 11 31 31 5 5 11 11 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 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 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 32 33 32 33 34 35 34 35 34 35 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 -179.9231 0.5676 0.1631 -179.3462 179.8919 0.1472 -0.1947 -179.9393 179.7419 0.2555 -0.7468 179.7668 -179.5797 -0.199 0.1661 179.5467 166.3085 -81.3831 53.857 -14.2159 98.0925 -126.6674 -0.6548 179.4297 179.8523 -0.0631 0.6326 -179.4552 -179.9861 -0.0739 17.4106 -105.2301 141.8108 -65.047 112.9324 55.8938 -126.1268 157.0129 -25.0076 -55.5886 123.894 -176.8292 2.6534 81.4487 -99.0687 -14.1099 -131.7617 103.5673 6.6376 120.7705 -108.0965 -173.2776 -59.1447 71.9883 -64.7136 56.7261 173.8541 -170.247 -48.8074 68.3206 58.4142 179.8538 -63.0181 64.3996 -56.7926 -174.0738 169.879 48.6869 -68.5944 -58.283 -179.4752 63.2436 -55.85 -178.2988 65.3118 -175.1299 62.4213 -53.9681 65.3671 -57.0817 -173.4712 55.4941 177.958 -65.8475 174.4681 -63.0681 53.1264 -65.0999 57.3639 173.5584 54.2766 176.5916 -66.0721 175.4392 -62.2458 55.0905 -66.5038 55.8112 173.1476 -54.1217 -176.3643 66.1952 -175.2926 62.4649 -54.9756 66.5651 -55.6774 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0 0.000000 1.083619 0.000000 2.143177 1.387684 0.000000 2.149249 1.390322 2.407140 0.000000 3.401862 2.423635 1.398864 2.802698 0.000000 2.463717 2.142990 1.083379 3.387234 2.148678 0.000000 3.388548 2.405912 2.780373 1.387749 2.430902 3.863713 0.000000 2.479516 2.150437 3.390256 1.083868 3.886564 4.282843 2.143579 0.000000 4.286035 3.389885 3.864671 2.147966 3.411005 4.948019 1.084309 2.470979 0.000000 4.735015 3.872671 2.592566 4.373338 1.570718 2.779504 3.868398 5.457189 4.728265 0.000000 5.973752 5.004380 3.888471 5.167169 2.592489 4.249618 4.291610 6.215822 4.886589 1.530926 0.000000 5.621952 4.591792 3.645448 4.557374 2.256080 4.214445 3.556097 5.571560 4.070658 1.762358 0.870607 0.000000 3.856804 2.773193 2.403247 2.402716 1.402258 3.387222 1.389776 3.384482 2.148643 2.579934 2.910744 2.197957 0.000000 5.297101 4.213557 3.708363 3.732247 2.431525 4.577312 2.468001 4.608321 2.698370 2.862739 2.399450 1.530764 1.440725 0.000000 6.072834 5.019022 4.682252 4.342708 3.512483 5.572690 3.042644 5.058730 2.916700 3.928648 3.180463 2.454403 2.449941 1.475781 0.000000 6.037250 4.987802 4.587518 4.389982 3.404452 5.446576 3.132038 5.142114 3.096855 3.744804 3.252366 2.468875 2.438473 1.478768 2.461637 0.000000 7.522837 6.455173 5.967613 5.829780 4.672781 6.768652 4.498917 6.549235 4.292697 4.661871 3.473573 2.943755 3.767939 2.459411 1.523552 2.914057 0.000000 5.817879 4.818917 4.445772 4.293726 3.396277 5.260173 3.193438 5.031927 3.266017 3.801215 3.178836 2.623471 2.600788 2.085115 1.092054 3.383179 2.172292 0.000000 6.110573 5.099584 5.057365 4.158756 4.062907 6.046050 2.855667 4.669940 2.356311 4.775067 4.201477 3.416684 2.782610 2.116951 1.098567 2.740729 2.163351 1.770462 0.000000 7.493222 6.430187 5.892881 5.864627 4.591808 6.664419 4.559837 6.613367 4.417369 4.507816 3.544559 2.959223 3.760549 2.462146 2.915172 1.521798 2.509083 3.895334 3.331163 0.000000 5.754929 4.763327 4.272665 4.375359 3.200089 5.028351 3.336934 5.175301 3.537434 3.465659 3.290599 2.637680 2.579366 2.083236 3.378704 1.090089 3.888269 4.159976 3.713277 2.167512 0.000000 6.061211 5.054863 4.954830 4.196361 3.955639 5.914800 2.940036 4.750309 2.570016 4.611894 4.253789 3.422044 2.759631 2.110230 2.731877 1.099278 3.329237 3.704732 2.551067 2.167678 1.776077 0.000000 8.122496 7.043954 6.603137 6.329675 5.290562 7.435957 4.947595 6.995232 4.602955 5.281171 4.123334 3.542492 4.296410 2.898452 2.516314 2.515725 1.528091 3.472248 2.807246 1.527875 3.468234 2.811137 0.000000 8.173422 7.134137 6.744698 6.426465 5.520229 7.560938 5.128220 7.049503 4.796259 5.576318 4.398241 3.921597 4.574499 3.396691 2.141738 3.898802 1.092700 2.507553 2.460102 3.466263 4.919424 4.131634 2.173698 0.000000 7.726345 6.667626 5.968219 6.256729 4.623704 6.631583 4.999144 7.087079 5.002705 4.259854 2.877803 2.604721 4.020511 2.740562 2.148583 3.334657 1.095983 2.461290 3.060896 2.801128 4.123581 4.014946 2.160848 1.759225 0.000000 8.124989 7.093742 6.629722 6.478900 5.401308 7.399239 5.218059 7.149622 4.984944 5.354059 4.494876 3.941493 4.562729 3.399085 3.898320 2.139839 3.466088 4.924447 4.131444 1.092642 2.506698 2.466644 2.173338 4.312509 3.810561 0.000000 7.695152 6.641468 5.888749 6.290564 4.537005 6.518531 5.056936 7.149184 5.116051 4.081019 2.968930 2.624236 4.013225 2.743974 3.339621 2.143942 2.804919 4.137151 4.019701 1.095837 2.447763 3.061734 2.163511 3.814040 2.652734 1.758557 0.000000 9.157619 8.075569 7.554623 7.406611 6.204122 8.330928 6.028115 8.086058 5.693241 5.996405 4.692261 4.261284 5.309719 3.881873 3.465242 3.465115 2.165077 4.307647 3.808928 2.166442 4.303843 3.815091 1.092523 2.529949 2.472913 2.532798 2.477288 0.000000 8.250907 7.198078 6.962867 6.300618 5.748672 7.884473 4.922993 6.816660 4.352956 5.997277 4.991993 4.308837 4.572324 3.325746 2.801597 2.803328 2.155893 3.811050 2.646645 2.156379 3.812344 2.653315 1.097035 2.472443 3.061276 2.472179 3.063525 1.759546 0.000000 5.455543 4.689491 3.439480 5.249851 2.661627 3.427484 4.789813 6.299697 5.606773 1.572841 2.345102 2.640923 3.566738 3.701121 4.988475 4.031654 5.508717 5.109653 5.798428 4.645375 3.385310 4.961001 5.756021 6.530983 5.073713 5.252400 4.059175 6.363430 6.511868 0.000000 5.254463 4.573357 3.252729 5.294155 2.686031 3.039473 4.979882 6.347965 5.876422 1.568400 2.325661 2.881100 3.800356 4.110160 4.836878 5.182819 5.478264 4.393081 5.750362 5.794800 5.008663 6.048119 6.355549 6.237951 4.886104 6.711714 5.258139 6.969274 7.140117 2.595305 0.000000 5.927415 5.091257 4.037106 5.395574 3.117873 4.253261 4.758876 6.388400 5.410418 2.382980 2.660410 2.704258 3.599529 3.470611 4.845552 3.344265 5.230585 5.224440 5.569358 3.853856 2.541850 4.269152 5.157304 6.309891 4.914967 4.280128 3.307320 5.736020 5.866788 1.222941 3.675337 0.000000 5.847306 5.256083 3.960037 6.043227 3.526609 3.607536 5.782799 7.074051 6.672621 2.417044 3.319179 3.762947 4.628740 4.889739 6.141978 5.235484 6.649311 6.167051 6.967539 5.808613 4.530713 6.146459 6.928400 7.649480 6.130449 6.365294 5.148885 7.480267 7.712754 1.215758 2.827612 2.152929 0.000000 4.831579 4.378948 3.100540 5.361299 3.080343 2.519011 5.361580 6.357105 6.356199 2.377587 3.481004 3.936937 4.377197 4.993891 5.760572 6.064652 6.562324 5.247234 6.575247 6.838544 5.791341 6.845082 7.449705 7.296501 6.040974 7.720134 6.356497 8.120576 8.170715 3.174868 1.218434 4.355340 3.057707 0.000000 6.338670 5.617335 4.358594 6.197900 3.622232 4.224857 5.719594 7.239963 6.500280 2.416471 2.407768 3.120899 4.488568 4.474158 4.926160 5.582433 5.285848 4.408040 5.934535 5.917007 5.568166 6.504258 6.275783 5.937098 4.516227 6.885418 5.279779 6.740998 7.149588 3.361111 1.221013 4.311324 3.604058 2.152923 0.000000 0.4704294 0.3120608 0.2501545 1 -918.593205861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 1.04D+02 2.93D+00. AX will form 51 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 3.01D+01 1.21D+00. 105 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 6.54D-01 1.12D-01. 105 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 7.23D-03 1.19D-02. 105 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 8.55D-05 8.28D-04. 105 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 8.08D-07 7.54D-05. 105 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 5.82D-09 6.17D-06. 56 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 3.84D-11 4.34D-07. 3 vectors produced by pass 8 Test12= 3.21D-14 1.00D-09 XBig12= 2.47D-13 2.88D-08. 3 vectors produced by pass 9 Test12= 3.21D-14 1.00D-09 XBig12= 1.60D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 797 with 108 vectors. Isotropic polarizability for W= 0.000000 204.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.393420 -0.386924 -0.358838 -0.350152 -0.349264 -0.019835 -0.011630 0.028803 0.032864 0.033718 2.392486 2.397864 1.582510 1.450462 1.391793 2.292010 2.499644 1.375400 1.327833 0.213932 9.150952377251D+02 PT78939.300S Mon Jun 5 18:06:37 2023 -14.66114 -14.49433 -10.35236 -10.33695 -10.33141 -10.31288 -10.31211 -10.31064 -10.30899 -10.30641 -10.29893 -10.29545 -10.29406 -6.94790 -1.34835 -1.34161 -1.17169 -1.16823 -1.08908 -0.98197 -0.92395 -0.88672 -0.88330 -0.86066 -0.84199 -0.78040 -0.77302 -0.74924 -0.73902 -0.70942 -0.68554 -0.67231 -0.65572 -0.64998 -0.63979 -0.63062 -0.61421 -0.61243 -0.60912 -0.59804 -0.57794 -0.56663 -0.55780 -0.54788 -0.53157 -0.52767 -0.52119 -0.51668 -0.49932 -0.47563 -0.46068 -0.45781 -0.45573 -0.43120 -0.42122 -0.41962 -0.41152 -0.40899 -0.40408 -0.40293 -0.39342 -0.38692 -0.35884 -0.35015 -0.34926 -0.01983 -0.01163 0.02880 0.03286 0.03372 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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 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 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|31 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|32 O 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 O 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 O 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 O 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 0.27180 0.49178 0.01582 -0.03985 0.01416 0.00469 0.00566 1.10441 0.88468 0.23377 0.23683 0.16849 0.75590 0.52632 0.53012 0.43239 0.45443 0.24085 0.15779 0.35556 0.23250 0.03901 0.02262 0.01638 0.00414 0.00477 0.00981 0.02146 0.01800 1.10444 0.88465 0.23387 0.23680 0.16507 0.75810 0.52781 0.53073 0.42298 0.46202 0.21722 0.21864 0.34280 0.19004 0.09820 0.21849 0.05401 0.00436 0.00801 0.00729 0.01687 0.02330 1.10443 0.88467 0.23817 0.23325 0.16576 0.75801 0.53325 0.52587 0.42597 0.45296 0.15922 0.25934 0.35058 0.21642 -0.04048 0.14364 0.02326 0.00376 0.01084 0.00498 0.02121 0.01829 1.10437 0.88474 0.23492 0.23003 0.17401 0.74919 0.52940 0.53208 0.44578 0.42657 0.20365 0.24551 0.38169 -0.46706 -0.21731 0.24076 -0.00393 0.00390 0.01074 0.00574 0.01577 0.01876 0.27127 0.47766 0.01182 -0.05963 0.00931 0.01051 0.00556 1.10437 0.88464 0.23731 0.23208 0.17336 0.75232 0.53023 0.52041 0.44095 0.46260 0.19422 0.20147 0.36611 0.12904 0.13114 -0.08484 0.01429 0.00443 0.00774 0.00732 0.01562 0.02144 0.27192 0.49128 0.01265 -0.05327 0.00505 0.01359 0.00584 0.27172 0.48728 0.03641 -0.02794 0.00934 0.00978 0.00592 1.13259 0.85437 0.09905 0.19779 0.15243 0.66394 0.27511 0.43719 0.36077 0.09459 0.14737 0.04755 0.03635 0.09231 0.02504 0.05450 -0.01060 0.02895 0.02008 0.05475 0.03241 0.01912 0.25258 0.55435 0.08338 -0.12224 0.00453 0.01141 0.00350 0.20527 0.40720 0.13747 0.18082 0.00692 0.03390 0.00412 1.10449 0.88466 0.20384 0.24202 0.18197 0.75455 0.48467 0.53707 0.45738 0.40559 0.05309 0.17320 0.36388 -0.19050 0.08824 -0.20265 -0.05613 0.00611 0.01155 0.01266 0.03255 0.03116 1.09542 0.89592 0.23686 0.30331 0.24352 0.84365 0.55820 0.66949 0.57264 0.76272 0.35640 0.57693 0.38820 -0.42701 -0.17475 0.00610 -0.07172 0.00801 0.00892 0.00553 0.00598 0.00576 1.10444 0.88485 0.21522 0.21223 0.20068 0.74167 0.51722 0.51040 0.48549 0.47673 0.24003 0.28719 0.25045 -0.08407 0.01094 -0.03520 0.00301 0.01434 0.02076 0.01089 0.01885 0.01104 1.10445 0.88482 0.21410 0.22501 0.18892 0.74316 0.51520 0.53420 0.46461 0.46840 0.23123 0.33887 0.20312 0.00819 0.02974 0.08343 -0.00772 0.01379 0.02124 0.01391 0.01598 0.01068 1.10430 0.88498 0.20756 0.21735 0.21489 0.73176 0.50596 0.51741 0.51526 0.48802 0.22218 0.33941 0.29076 0.12382 -0.01533 0.02787 -0.04214 0.01064 0.01289 0.01129 0.01332 0.00918 0.27378 0.47486 0.00607 -0.01868 0.00658 0.00425 0.00990 0.27390 0.46939 0.04218 -0.00643 0.00400 0.01235 0.00391 1.10429 0.88499 0.20822 0.21515 0.21681 0.73185 0.50659 0.51563 0.51741 0.48698 0.22806 0.30351 0.32277 0.10579 -0.03228 -0.04122 0.01693 0.01338 0.01302 0.00612 0.01545 0.00937 0.27312 0.46294 -0.00128 -0.00365 0.00658 0.00756 0.00767 0.27376 0.47012 0.03198 -0.01511 0.00385 0.01208 0.00407 1.10430 0.88504 0.21470 0.21649 0.20710 0.73068 0.51124 0.51515 0.50951 0.49214 0.31331 0.33104 0.20559 0.26591 0.01433 0.00141 -0.05279 0.01458 0.01264 0.00988 0.01208 0.00922 0.27235 0.48040 0.02317 -0.02675 0.00652 0.00676 0.00892 0.27253 0.48088 0.03714 0.00650 0.00448 0.01191 0.00506 0.27227 0.48036 0.02434 -0.02401 0.00671 0.00475 0.01076 0.27236 0.47838 0.03079 0.00573 0.00448 0.01221 0.00469 0.27314 0.48165 0.02419 -0.02503 0.01102 0.00642 0.00464 0.27268 0.48380 0.04697 0.02713 0.00454 0.01174 0.00491 1.09578 0.89569 0.23524 0.24866 0.26392 0.91544 0.55269 0.57529 0.60623 0.55231 0.24368 0.28316 0.31192 0.16685 0.10023 0.08125 0.18388 0.02341 0.02344 0.02657 0.03301 0.02486 1.09577 0.89570 0.25473 0.23247 0.26105 0.91523 0.58837 0.54788 0.60294 0.55129 0.15968 0.36384 0.29789 0.11998 0.15551 0.05326 0.14109 0.02296 0.04047 0.01028 0.02493 0.03224 1.08466 0.90854 0.28617 0.35100 0.31232 1.02846 0.61451 0.72607 0.66138 0.91485 0.38529 0.55346 0.40118 -0.20927 -0.01673 -0.01958 0.00439 0.00381 0.00694 0.00308 0.00322 0.00241 1.08467 0.90852 0.29320 0.27788 0.37693 1.03111 0.62737 0.60070 0.77343 0.92247 0.39578 0.33648 0.57261 -0.30611 -0.02493 0.00556 -0.01120 0.00269 0.00188 0.00260 0.00550 0.00753 1.08467 0.90853 0.26120 0.31807 0.36895 1.03138 0.57529 0.66618 0.75928 0.91513 0.22678 0.52073 0.56984 -0.25743 -0.01343 -0.00889 -0.00498 0.00264 0.00430 0.00009 0.00760 0.00530 1.08467 0.90855 0.34760 0.29669 0.30423 1.02994 0.72509 0.62929 0.64752 0.91449 0.47335 0.46792 0.38444 -0.23023 -0.03512 0.00168 0.00620 0.00422 0.00620 0.00391 0.00217 0.00317 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 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 N N O O O O 0.235941 -0.450225 -0.725695 -0.493398 0.250684 0.273493 -0.346254 0.252936 0.207483 0.184348 0.212488 0.024301 0.420610 0.129885 -0.097179 -0.305294 -0.391351 0.243237 0.200698 -0.348820 0.247055 0.219244 -0.523572 0.228622 0.181504 0.224821 0.191348 0.223975 0.148225 -0.443486 -0.367565 -0.006156 0.115320 0.058760 0.024017 -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 C C C C C B C N C C C C C N N O O O O -0.214284 -0.452202 -0.240461 0.250684 -0.138771 0.396836 0.420610 0.154186 0.346756 0.161005 0.018775 0.067349 -0.151372 -0.443486 -0.367565 -0.006156 0.115320 0.058760 0.024017 0.00000 240.301 -9.658 217.545 1.617 13.472 156.904 234.623 -13.501 214.399 2.497 16.337 161.131 -887.2788 -17.7712 0.0002 0.0006 0.0008 10.2605 17.6601 18.4372 36.1288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -887.2551 16.5230 33.9155 45.7759 63.8971 69.9879 76.9886 100.2435 143.7895 159.6995 202.6377 227.4342 250.0905 258.2825 313.8997 328.2004 334.0791 346.3549 388.8434 461.5075 480.6834 501.0296 512.2964 559.5351 562.1595 586.1522 644.7299 690.8777 722.9187 744.8543 775.1285 782.2656 793.1485 823.7118 828.0102 856.4874 867.5096 885.3040 905.9962 924.7857 935.4667 968.6037 981.5534 991.3317 996.9919 1020.5678 1031.0561 1046.8345 1061.9900 1072.6961 1080.9305 1102.1065 1136.6340 1158.3279 1176.7043 1193.8367 1207.5746 1232.8913 1263.6578 1270.4153 1294.8051 1304.4822 1317.5748 1321.3560 1342.5199 1361.5210 1365.4266 1396.0259 1399.0327 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