Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_iPr-H- restart3 DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 192.96749999999997 -1 1 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;3.7027,1.4198,-.08;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;4.759,2.6588,-.2591;5.9439,2.2461,-.0537;4.7765,3.2213,-1.8036;5.1318,2.1338,-2.823;3.4848,3.9261,-2.2329;6.1017,1.676,-2.5917;4.3759,1.337,-2.8262;5.1926,2.5237,-3.8473;3.2028,4.716,-1.5286;3.5805,4.3852,-3.2255;2.6485,3.2193,-2.2872;4.5093,3.7859,.9022;4.6794,3.1981,2.3079;5.4181,5.0079,.7414;5.7061,2.8321,2.4448;4.4905,3.9372,3.0972;4.0022,2.3534,2.4768;5.2776,5.7359,1.5512;6.4736,4.7066,.7496;5.2366,5.5274,-.2043;5.5809,3.9697,-1.8488;3.4697,4.1439,.8265;5.5392,-.1504,.0597;6.2654,.012,1.3275;6.8209,-.8782,1.5368;6.9368,.8415,1.2502;5.567,.1908,2.1181;6.1925,-.5391,-1.1984;6.9518,.1746,-1.4414;6.6353,-1.5067,-1.0862;5.4661,-.5682,-1.9834; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_iPr-H-_restart3.log NProcShared=64 Mem=60GB Chk=Me_iPr-H-_restart3_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=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 Me_iPr-H- restart3 DZ 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 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0849 1.3875 1.3939 1.406 1.0848 1.3856 1.0837 1.3929 1.638 1.3896 1.0855 1.47 1.2714 1.6438 1.6375 1.5323 1.5328 1.0996 1.0972 1.0983 1.0976 1.0952 1.0978 1.0963 1.5332 1.5313 1.1021 1.0986 1.0977 1.0958 1.0979 1.0977 1.0941 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 119.8337 119.6351 120.5305 122.6438 118.8044 118.5496 119.0903 120.7413 120.1669 114.0565 122.2424 123.7006 118.3986 120.2074 121.3939 125.2734 115.4019 119.3039 109.7409 111.6225 110.1663 104.6555 104.5333 115.6202 112.6252 114.3003 106.2223 109.5934 106.6211 106.9754 111.1488 110.9279 112.4321 107.836 107.2184 107.0441 111.6234 111.8445 111.1168 107.5926 107.4787 106.94 111.6799 112.6021 108.5855 109.6511 106.9883 107.0649 110.2287 112.4633 111.6099 107.1949 107.5479 107.5638 112.0724 110.5383 111.7835 107.4319 107.5455 107.233 118.3934 118.3927 123.2139 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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 41 -179.8468 0.6904 0.4338 -179.029 -179.3573 0.2008 0.3627 179.9208 -0.8165 179.4327 178.6476 -1.1031 -0.6907 179.2061 179.7486 -0.3546 0.4724 -177.8518 -179.7811 1.8948 169.7136 -74.7302 55.1428 -10.0128 105.5434 -124.5836 0.2677 178.5318 -179.6278 -1.3638 83.3165 -96.6836 -95.1146 84.8853 -57.8763 68.0542 -174.2357 60.7578 -173.3117 -55.6017 175.156 -58.9135 58.7965 59.245 -176.8722 -58.4906 -58.59 65.2928 -176.3257 -173.0583 -49.1755 69.2061 -56.8888 63.0813 -177.0924 174.6793 -65.3507 54.4756 59.2322 179.2022 -60.9715 52.8395 173.4491 -67.1232 -179.6602 -59.0507 60.377 -64.4391 56.1704 175.5981 61.8587 -178.5847 -57.5862 -63.6707 55.8859 176.8844 -179.4505 -59.8939 61.1047 -177.2567 -57.4468 61.9213 -52.258 67.5519 -173.08 63.4732 -176.7169 -57.3488 126.2062 -113.7937 6.2063 -53.7937 66.2063 -173.7937 121.4006 -118.5993 1.4007 -58.5994 61.4006 -178.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00328 0.00340 0.00363 0.00373 0.00491 0.00648 0.00707 0.00927 0.01278 0.01785 0.01800 0.02147 0.02207 0.02221 0.02230 0.02279 0.02365 0.03247 0.03485 0.03660 0.04531 0.04784 0.04949 0.05042 0.05140 0.05264 0.05287 0.05327 0.05337 0.05433 0.05535 0.05555 0.05578 0.05877 0.06551 0.07093 0.07448 0.07592 0.07643 0.08555 0.13681 0.15187 0.15505 0.15843 0.15858 0.15982 0.15990 0.15999 0.16001 0.16005 0.16013 0.16023 0.16028 0.16034 0.16056 0.16114 0.16132 0.16159 0.16233 0.16309 0.16670 0.16943 0.17215 0.17673 0.18331 0.18807 0.19704 0.20402 0.21259 0.21688 0.22010 0.22811 0.23058 0.23546 0.24333 0.24871 0.27270 0.28867 0.29277 0.29543 0.30067 0.30771 0.33485 0.33703 0.33793 0.33886 0.33928 0.33939 0.33950 0.33980 0.34021 0.34159 0.34177 0.34280 0.34351 0.34442 0.34702 0.35411 0.35499 0.35555 0.35888 0.36221 0.37002 0.37118 0.37269 0.37465 0.37677 0.38233 0.39557 0.41558 0.42368 0.45459 0.46573 0.47536 0.49985 0.80564 -3.44399399e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.05644 2.62856 2.62984 2.66867 2.05419 2.62506 2.05451 2.67390 3.11849 2.64981 2.05392 2.73370 2.33637 3.15119 3.13322 2.89689 2.90186 2.08440 2.06957 2.07560 2.08262 2.07346 2.08130 2.07340 2.89726 2.89688 2.08795 2.07637 2.08201 2.07107 2.08215 2.07588 2.07109 2.74090 2.73847 2.07754 2.07863 2.06849 2.07738 2.07863 2.06719 2.09586 2.10122 2.08610 2.17115 2.05450 2.05752 2.06289 2.11454 2.10565 1.99777 2.05072 2.23465 2.12766 2.10644 2.04900 2.11976 2.18574 1.97721 1.93737 1.94368 1.91508 1.84827 1.86266 1.95443 1.97268 2.03002 1.84031 1.89796 1.85668 1.85344 1.94145 1.93271 1.96678 1.86743 1.87800 1.87306 1.95174 1.95740 1.93985 1.87640 1.87117 1.86244 1.95397 1.96304 1.91627 1.90592 1.85891 1.86054 1.92822 1.96929 1.93985 1.87110 1.86839 1.88270 1.96653 1.92493 1.95134 1.87372 1.87424 1.86854 2.00587 2.03694 1.96988 1.90437 1.98228 1.90874 1.89318 1.88380 1.88902 1.98217 1.90503 1.91018 1.89138 1.88703 1.88569 -3.13499 0.01132 0.01308 -3.12380 -3.11827 0.00781 0.01683 -3.14028 -0.04403 3.08888 3.09284 -0.05744 -0.01296 3.11366 -3.13913 -0.01250 0.04687 -3.05929 -3.08493 0.09209 3.03287 -1.19560 0.97834 -0.11877 1.93595 -2.17329 -0.02081 3.08928 3.13528 -0.03782 1.16356 -1.20173 -1.94513 1.97277 -1.01545 1.19848 -3.03661 1.09238 -2.97688 -0.92879 3.11609 -0.95317 1.09492 1.03416 -3.09527 -1.02669 -1.06636 1.08738 -3.12722 -3.08133 -0.92758 1.14100 -1.02538 1.04887 -3.13613 2.97569 -1.23325 0.86493 0.98602 3.06027 -1.12474 0.88463 2.99406 -1.20590 3.13520 -1.03856 1.04467 -1.15621 0.95323 3.03645 1.07046 -3.11851 -1.00105 -1.11515 0.97907 3.09652 -3.11802 -1.02380 1.09366 -3.07343 -0.98002 1.09688 -0.89310 1.20031 -3.00597 1.10872 -3.08106 -1.00415 2.84959 -1.31937 0.79268 -1.03877 1.07546 -3.09568 1.38317 -2.78769 -0.72728 -0.99754 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0.00003 0.00001 0.00002 0.00002 -0.00000 0.00002 0.00003 0.00000 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00006 0.00007 0.00005 0.00006 0.00008 0.00005 0.00006 0.00007 0.00005 0.00008 0.00007 0.00006 0.00011 0.00010 0.00009 0.00011 0.00010 0.00009 -0.00007 -0.00006 -0.00009 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 0.00001 0.00003 0.00002 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -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 0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 0.00003 0.00003 0.00002 0.00002 0.00008 0.00010 0.00008 0.00011 0.00014 0.00012 0.00011 0.00013 0.00011 0.00010 0.00014 0.00012 0.00011 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 0.00003 0.00003 0.00002 0.00005 0.00006 0.00004 0.00006 0.00007 0.00005 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 -0.00016 -0.00015 -0.00017 -0.00014 -0.00014 -0.00016 -0.00015 -0.00014 -0.00016 -0.00021 -0.00019 -0.00019 -0.00020 -0.00019 -0.00019 -0.00021 -0.00019 -0.00019 -0.00005 -0.00007 -0.00004 -0.00005 -0.00007 -0.00004 0.00015 0.00014 0.00015 0.00015 0.00015 0.00015 2.05644 2.62855 2.62984 2.66867 2.05419 2.62505 2.05450 2.67390 3.11848 2.64982 2.05391 2.73370 2.33636 3.15120 3.13321 2.89690 2.90185 2.08440 2.06956 2.07560 2.08262 2.07345 2.08130 2.07340 2.89727 2.89687 2.08795 2.07636 2.08201 2.07107 2.08215 2.07588 2.07109 2.74090 2.73847 2.07754 2.07863 2.06848 2.07738 2.07863 2.06718 2.09586 2.10122 2.08609 2.17115 2.05451 2.05752 2.06289 2.11454 2.10565 1.99778 2.05074 2.23462 2.12766 2.10644 2.04900 2.11975 2.18575 1.97721 1.93736 1.94365 1.91510 1.84830 1.86265 1.95443 1.97271 2.02999 1.84033 1.89796 1.85668 1.85343 1.94146 1.93271 1.96677 1.86743 1.87800 1.87305 1.95174 1.95739 1.93985 1.87639 1.87119 1.86244 1.95398 1.96302 1.91627 1.90591 1.85891 1.86054 1.92822 1.96929 1.93987 1.87110 1.86840 1.88268 1.96654 1.92494 1.95133 1.87373 1.87423 1.86854 2.00588 2.03696 1.96984 1.90435 1.98226 1.90875 1.89318 1.88380 1.88905 1.98217 1.90503 1.91018 1.89138 1.88703 1.88569 -3.13498 0.01135 0.01308 -3.12378 -3.11826 0.00780 0.01684 -3.14028 -0.04404 3.08886 3.09281 -0.05747 -0.01300 3.11364 -3.13914 -0.01250 0.04687 -3.05929 -3.08494 0.09209 3.03280 -1.19565 0.97828 -0.11884 1.93590 -2.17336 -0.02078 3.08931 3.13530 -0.03780 1.16364 -1.20163 -1.94505 1.97287 -1.01531 1.19860 -3.03651 1.09251 -2.97677 -0.92869 3.11623 -0.95304 1.09503 1.03409 -3.09535 -1.02677 -1.06643 1.08732 -3.12729 -3.08143 -0.92768 1.14090 -1.02535 1.04890 -3.13612 2.97574 -1.23319 0.86497 0.98608 3.06034 -1.12468 0.88476 2.99417 -1.20579 3.13533 -1.03844 1.04478 -1.15608 0.95334 3.03656 1.07030 -3.11866 -1.00122 -1.11530 0.97893 3.09636 -3.11816 -1.02394 1.09350 -3.07364 -0.98021 1.09669 -0.89330 1.20013 -3.00616 1.10851 -3.08125 -1.00434 2.84954 -1.31944 0.79263 -1.03881 1.07539 -3.09572 1.38332 -2.78754 -0.72713 -0.99739 1.11493 -3.10784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000763 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.122251e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0882 1.391 1.3916 1.4122 1.087 1.3891 1.0872 1.415 1.6502 1.4022 1.0869 1.4466 1.2364 1.6675 1.658 1.533 1.5356 1.103 1.0952 1.0984 1.1021 1.0972 1.1014 1.0972 1.5332 1.533 1.1049 1.0988 1.1018 1.096 1.1018 1.0985 1.096 1.4504 1.4491 1.0994 1.1 1.0946 1.0993 1.1 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 120.0837 120.3908 119.5245 124.3978 117.7142 117.8874 118.1947 121.1544 120.6449 114.4641 117.4976 128.0362 121.9058 120.6899 117.3991 121.4532 125.2336 113.286 111.0029 111.3647 109.7262 105.898 106.7223 111.9804 113.0264 116.3115 105.4422 108.7452 106.3798 106.1944 111.2369 110.7364 112.6883 106.9961 107.6013 107.3182 111.8265 112.1506 111.1452 107.5095 107.2104 106.7097 111.9542 112.4738 109.7939 109.2009 106.5078 106.6009 110.4791 112.8322 111.1452 107.206 107.0511 107.8707 112.6738 110.2905 111.8034 107.3562 107.3861 107.0597 114.928 116.7082 112.8657 109.1125 113.5761 109.3629 108.4714 107.9338 108.2331 113.5701 109.15 109.445 108.3683 108.1191 108.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 -179.6216 0.6488 0.7492 -178.9804 -178.664 0.4474 0.9641 -179.9246 -2.5227 176.9795 177.2065 -3.2913 -0.7428 178.3997 -179.8589 -0.7164 2.6857 -175.2842 -176.7537 5.2764 173.7705 -68.5027 56.0547 -6.8048 110.922 -124.5206 -1.1922 177.0026 179.6384 -2.1668 66.6671 -68.8542 -111.4475 113.0311 -58.1808 68.6678 -173.9851 62.5887 -170.5626 -53.2156 178.5389 -54.6125 62.7345 59.2531 -177.3462 -58.8251 -61.0982 62.3026 -179.1763 -176.5471 -53.1464 65.3747 -58.7498 60.096 -179.6872 170.4943 -70.6599 49.5569 56.4949 175.3406 -64.4426 50.6856 171.5471 -69.0928 179.6335 -59.505 59.8551 -66.2457 54.6158 173.9759 61.3326 -178.6774 -57.3561 -63.8936 56.0964 177.4177 -178.6492 -58.6593 62.6621 -176.0947 -56.1512 62.8468 -51.1707 68.7728 -172.2291 63.5249 -176.5316 -57.5336 163.2696 -75.5942 45.4171 -59.5169 61.6193 -177.3694 79.2501 -159.7227 -41.6701 -57.1549 63.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 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2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ 0.53572 0.36754 0.00689 0.00231 0.00279 1.99655 0.67465 0.73419 0.75729 0.56743 0.48753 0.23040 0.18722 0.45515 0.00279 0.00238 0.00678 0.01299 0.01066 1.99658 0.67543 0.75925 0.73302 0.55907 0.52889 0.20067 0.25518 0.44864 0.00269 0.00565 0.00237 0.01212 0.01292 1.99651 0.67218 0.74560 0.74193 0.58040 0.49590 0.22141 0.21244 0.46183 0.00274 0.00455 0.00441 0.01000 0.01330 1.99703 0.67993 0.75990 0.76384 0.48380 0.58245 0.13368 0.13779 0.35535 0.00268 0.00478 0.00540 0.01368 0.00659 0.53463 0.37460 0.00217 0.00746 0.00282 1.99657 0.67828 0.76306 0.72959 0.56345 0.50513 0.15676 0.23445 0.45027 0.00266 0.00690 0.00241 0.01144 0.01094 0.53535 0.36635 0.00451 0.00467 0.00295 1.99665 0.67427 0.66966 0.76208 0.58736 0.47319 0.12609 0.15842 0.42476 0.00363 0.00649 0.00594 0.01768 0.02283 0.53310 0.37250 0.00259 0.00672 0.00276 1.99704 0.50263 0.52428 0.50852 0.52336 0.20866 0.13820 0.13497 0.10458 0.01359 0.00448 0.01208 0.00863 0.01292 0.51689 0.75037 0.00356 0.00111 0.00100 1.99715 0.64545 0.64927 0.66690 0.73149 0.59364 0.22277 0.25823 0.35050 0.00732 0.00482 0.00726 0.00407 0.01191 1.99652 0.65275 0.69731 0.70042 0.68950 0.58612 0.34466 0.32990 0.30857 0.01240 0.00136 0.00588 0.00407 0.00972 1.99654 0.65155 0.70508 0.69603 0.68648 0.58985 0.32765 0.33641 0.32671 0.00665 0.00326 0.00978 0.00436 0.00916 0.52805 0.37699 0.00600 0.00300 0.00243 0.52533 0.37427 0.00419 0.00480 0.00235 0.52998 0.40471 0.00239 0.00289 0.00586 0.52706 0.37724 0.00245 0.00424 0.00471 0.52972 0.39941 0.00225 0.00320 0.00568 0.52593 0.37537 0.00468 0.00437 0.00243 1.99719 0.64566 0.66059 0.69445 0.69474 0.59231 0.25262 0.28846 0.29286 0.01072 0.00304 0.00599 0.00728 0.00838 1.99654 0.65295 0.69395 0.69591 0.69625 0.58494 0.34645 0.32867 0.30769 0.00847 0.00353 0.00969 0.00471 0.00702 1.99652 0.65229 0.69613 0.69858 0.69191 0.58721 0.34140 0.31329 0.32689 0.00602 0.00128 0.01199 0.00963 0.00451 0.52636 0.38138 0.00618 0.00286 0.00224 0.53023 0.40395 0.00252 0.00430 0.00429 0.52607 0.37123 0.00393 0.00523 0.00227 0.52970 0.40248 0.00235 0.00408 0.00470 0.52625 0.37822 0.00618 0.00265 0.00236 0.52780 0.37450 0.00250 0.00304 0.00590 0.53338 0.41430 0.00459 0.00441 0.00318 0.53330 0.42476 0.00620 0.00309 0.00291 1.99706 0.75119 0.75156 1.02237 0.73830 0.81551 0.34187 0.68921 0.32802 0.00842 0.01192 0.00597 0.00436 0.00785 1.99639 0.65901 0.69830 0.72245 0.65939 0.53918 0.29801 0.33105 0.22914 0.01195 0.01177 0.00660 0.00578 0.01108 0.53280 0.37316 0.00494 0.00396 0.00185 0.52278 0.35305 0.00241 0.00731 0.00173 0.53113 0.35252 0.00381 0.00244 0.00460 1.99639 0.65924 0.69073 0.72477 0.66524 0.53863 0.28465 0.33515 0.23528 0.01039 0.01219 0.00751 0.00399 0.01316 0.52382 0.35354 0.00255 0.00709 0.00182 0.53316 0.37428 0.00459 0.00437 0.00175 0.53059 0.35117 0.00336 0.00269 0.00487 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 38 39 40 41 H C C C C H C H C H B H C C C H H H H H H C C C H H H H H H H H N C H H H C H H H 0.084754 -0.126005 -0.192487 -0.163199 0.073106 0.078320 -0.111898 0.086171 0.070950 0.082328 0.306060 -0.272923 -0.150763 -0.339181 -0.349539 0.083528 0.089058 0.054177 0.084300 0.059738 0.087220 -0.154290 -0.336774 -0.337646 0.080981 0.054708 0.091269 0.056682 0.084325 0.086265 0.040155 0.029725 -0.473615 -0.180091 0.083295 0.112731 0.105512 -0.177315 0.111183 0.081856 0.107327 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.248958 -0.246669 -0.240669 -0.214286 -0.210297 0.143280 0.146304 0.227209 0.237075 0.243196 1.277122 1.164634 1.192826 1.267312 1.607547 1.343860 1.337815 0.927081 0.951740 0.923536 6.236218863881D+02 -21.5751 -10.1454 1.1519 23.8693 -209.0383 -145.2145 -118.6016 -49.0423 4.6877 3.0093 -51.4202 12.4036 39.0165 -49.0423 4.6877 3.0093 -1890.2501 -682.0552 71.5257 -651.1202 -424.3606 40.3376 -509.1582 -212.5875 24.2594 10.1700 -16052.3876 -4987.0401 -1522.6168 -3688.7034 317.1143 -3133.7169 179.3651 277.1534 210.3388 -3934.7254 -2701.3054 -1080.0057 95.3436 66.9276 -955.3198 0 -628.0593855 8.749E-9 9.445E-6 -38.2296322,9.2217884,29.0078438,-36.4617746,3.4851955,2.2373165 C01 [X(C14H25B1N1)] -0.3409347 -0.9200452 0.1257826 0.000001412 -0.000008484 -0.000018317 0.000001358 -0.000003819 -0.000014741 -0.000002131 -0.000011416 -0.000008585 0.000005731 -0.000007943 -0.000023097 -0.000007353 0.000007335 -0.000006651 -0.000001023 -0.000002138 -0.000003353 -0.000000126 -0.000007579 -0.000015540 0.000004164 -0.000007863 -0.000027167 0.000013863 -0.000003270 -0.000015973 0.000004847 -0.000002249 -0.000020050 0.000001439 -0.000001432 0.000009712 -0.000004651 0.000000220 0.000006875 0.000005659 0.000006959 0.000003309 0.000010842 0.000012288 0.000001385 -0.000001005 0.000005665 0.000011173 0.000006806 0.000014785 0.000003658 0.000009862 0.000013918 -0.000003710 0.000010071 0.000018616 0.000005500 0.000000624 0.000003471 0.000006914 0.000005452 0.000011854 0.000007846 0.000005781 0.000006749 -0.000000445 -0.000005039 -0.000002570 0.000005523 -0.000005396 -0.000011751 0.000006945 -0.000009272 -0.000003518 0.000019355 -0.000013378 -0.000010075 0.000009156 -0.000015454 -0.000015152 0.000010025 -0.000011690 -0.000012620 0.000003672 -0.000012822 -0.000006498 0.000019491 -0.000006870 -0.000000215 0.000019275 -0.000006550 0.000001285 0.000018722 0.000001594 0.000010437 0.000014734 -0.000009045 -0.000006736 0.000007127 -0.000007028 -0.000007140 -0.000003677 0.000003849 0.000000543 0.000005425 -0.000003550 -0.000004327 -0.000006918 -0.000001705 -0.000004299 -0.000000104 -0.000002474 -0.000011008 -0.000011291 0.000009910 0.000011134 -0.000005280 0.000007155 0.000009682 0.000003103 0.000006874 0.000008216 -0.000006310 0.000009268 0.000008947 -0.000007714 192.96749999999997 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3803,.9493,.0201;1.4279,.6551,.0272;2.424,1.6201,-.0797;1.782,-.6851,.1506;3.8082,1.3405,-.0881;2.1147,2.6593,-.1577;3.1329,-1.0068,.1827;1.0253,-1.4613,.2347;4.1307,-.027,.0794;3.455,-2.0378,.304;4.8408,2.6102,-.2996;6.0164,2.2527,-.1636;4.7286,3.234,-1.842;5.0233,2.1965,-2.9314;3.4193,3.9569,-2.1903;6.0272,1.7744,-2.816;4.3144,1.3595,-2.8732;4.953,2.6159,-3.9481;3.1561,4.7098,-1.4368;3.4736,4.468,-3.1644;2.5814,3.2511,-2.2506;4.5555,3.7624,.858;4.7419,3.209,2.2756;5.4389,5.0026,.6807;5.7755,2.8661,2.4216;4.5332,3.9568,3.0573;4.0891,2.3466,2.4524;5.3014,5.7408,1.487;6.4996,4.7171,.6753;5.2384,5.5129,-.2683;5.5265,3.9925,-1.9108;3.5083,4.1086,.7913;5.4701,-.5594,.2034;6.1733,-.1703,1.4108;7.0307,-.8419,1.5603;6.5417,.866,1.3907;5.5054,-.2797,2.271;6.3061,-.5012,-.9788;6.7484,.4895,-1.156;7.1219,-1.2324,-.8802;5.7134,-.7713,-1.8576; Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_iPr-H- restart3 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3803,.9493,.0201;1.4279,.6551,.0272;2.424,1.6201,-.0797;1.782,-.6851,.1506;3.8082,1.3405,-.0881;2.1147,2.6593,-.1577;3.1329,-1.0068,.1827;1.0253,-1.4613,.2347;4.1307,-.027,.0794;3.455,-2.0378,.304;4.8408,2.6102,-.2996;6.0164,2.2527,-.1636;4.7286,3.234,-1.842;5.0233,2.1965,-2.9314;3.4193,3.9569,-2.1903;6.0272,1.7744,-2.816;4.3144,1.3595,-2.8732;4.953,2.6159,-3.9481;3.1561,4.7098,-1.4368;3.4736,4.468,-3.1644;2.5814,3.2511,-2.2506;4.5555,3.7624,.858;4.7419,3.209,2.2756;5.4389,5.0026,.6807;5.7755,2.8661,2.4216;4.5332,3.9568,3.0573;4.0891,2.3466,2.4524;5.3014,5.7408,1.487;6.4996,4.7171,.6753;5.2384,5.5129,-.2683;5.5265,3.9925,-1.9108;3.5083,4.1086,.7913;5.4701,-.5594,.2034;6.1733,-.1703,1.4108;7.0307,-.8419,1.5603;6.5417,.866,1.3907;5.5054,-.2797,2.271;6.3061,-.5012,-.9788;6.7484,.4895,-1.156;7.1219,-1.2324,-.8802;5.7134,-.7713,-1.8576; Me_iPr-H- restart3 DZ Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0882 1.391 1.3916 1.4122 1.087 1.3891 1.0872 1.415 1.6502 1.4022 1.0869 1.4466 1.2364 1.6675 1.658 1.533 1.5356 1.103 1.0952 1.0984 1.1021 1.0972 1.1014 1.0972 1.5332 1.533 1.1049 1.0988 1.1018 1.096 1.1018 1.0985 1.096 1.4504 1.4491 1.0994 1.1 1.0946 1.0993 1.1 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 120.0837 120.3908 119.5245 124.3978 117.7142 117.8874 118.1947 121.1544 120.6449 114.4641 117.4976 128.0362 121.9058 120.6899 117.3991 121.4532 125.2336 113.286 111.0029 111.3647 109.7262 105.898 106.7223 111.9804 113.0264 116.3115 105.4422 108.7452 106.3798 106.1944 111.2369 110.7364 112.6883 106.9961 107.6013 107.3182 111.8265 112.1506 111.1452 107.5095 107.2104 106.7097 111.9542 112.4738 109.7939 109.2009 106.5078 106.6009 110.4791 112.8322 111.1452 107.206 107.0511 107.8707 112.6738 110.2905 111.8034 107.3562 107.3861 107.0597 114.928 116.7082 112.8657 109.1125 113.5761 109.3629 108.4714 107.9338 108.2331 113.5701 109.15 109.445 108.3683 108.1191 108.0419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 41 -179.6216 0.6488 0.7492 -178.9804 -178.664 0.4474 0.9641 -179.9246 -2.5227 176.9795 177.2065 -3.2913 -0.7428 178.3997 -179.8589 -0.7164 2.6857 -175.2842 -176.7537 5.2764 173.7705 -68.5027 56.0547 -6.8048 110.922 -124.5206 -1.1922 177.0026 179.6384 -2.1668 66.6671 -68.8542 -111.4475 113.0311 -58.1808 68.6678 -173.9851 62.5887 -170.5626 -53.2156 178.5389 -54.6125 62.7345 59.2531 -177.3462 -58.8251 -61.0982 62.3026 -179.1763 -176.5471 -53.1464 65.3747 -58.7498 60.096 -179.6872 170.4943 -70.6599 49.5569 56.4949 175.3406 -64.4426 50.6856 171.5471 -69.0928 179.6335 -59.505 59.8551 -66.2457 54.6158 173.9759 61.3326 -178.6774 -57.3561 -63.8936 56.0964 177.4177 -178.6492 -58.6593 62.6621 -176.0947 -56.1512 62.8468 -51.1707 68.7728 -172.2291 63.5249 -176.5316 -57.5336 163.2696 -75.5942 45.4171 -59.5169 61.6193 -177.3694 79.2501 -159.7227 -41.6701 -57.1549 63.8723 -178.0751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00279 0.00323 0.00359 0.00421 0.00432 0.00603 0.00648 0.00896 0.01225 0.01469 0.01705 0.01834 0.02235 0.02286 0.02544 0.02739 0.02949 0.03083 0.03331 0.03475 0.03641 0.04047 0.04072 0.04149 0.04462 0.04582 0.04627 0.04695 0.04714 0.04743 0.04777 0.04877 0.05013 0.05242 0.05718 0.06309 0.06348 0.06429 0.06504 0.07259 0.10716 0.11470 0.11715 0.11860 0.12037 0.12156 0.12177 0.12232 0.12563 0.12761 0.12909 0.13114 0.13506 0.13918 0.14177 0.14452 0.14940 0.15170 0.15237 0.15652 0.16098 0.16585 0.16804 0.17004 0.17302 0.17716 0.17808 0.17980 0.18435 0.19223 0.19436 0.20066 0.20139 0.20588 0.21643 0.23889 0.25702 0.25926 0.26992 0.28391 0.29095 0.29875 0.30130 0.31715 0.31944 0.32372 0.32412 0.32467 0.32596 0.32661 0.32687 0.32920 0.33239 0.33410 0.33522 0.33568 0.33630 0.34196 0.34249 0.34349 0.34455 0.34583 0.34688 0.35099 0.36023 0.36053 0.36552 0.37147 0.38592 0.38856 0.39882 0.43045 0.47847 0.48178 0.51733 0.71483 Angle between quadratic step and forces= 77.80 degrees. 1 2 0.00031195 0.00000005 0.00000004 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 R40 R41 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 2.05644 2.62856 2.62984 2.66867 2.05419 2.62506 2.05451 2.67390 3.11849 2.64981 2.05392 2.73370 2.33637 3.15119 3.13322 2.89689 2.90186 2.08440 2.06957 2.07560 2.08262 2.07346 2.08130 2.07340 2.89726 2.89688 2.08795 2.07637 2.08201 2.07107 2.08215 2.07588 2.07109 2.74090 2.73847 2.07754 2.07863 2.06849 2.07738 2.07863 2.06719 2.09586 2.10122 2.08610 2.17115 2.05450 2.05752 2.06289 2.11454 2.10565 1.99777 2.05072 2.23465 2.12766 2.10644 2.04900 2.11976 2.18574 1.97721 1.93737 1.94368 1.91508 1.84827 1.86266 1.95443 1.97268 2.03002 1.84031 1.89796 1.85668 1.85344 1.94145 1.93271 1.96678 1.86743 1.87800 1.87306 1.95174 1.95740 1.93985 1.87640 1.87117 1.86244 1.95397 1.96304 1.91627 1.90592 1.85891 1.86054 1.92822 1.96929 1.93985 1.87110 1.86839 1.88270 1.96653 1.92493 1.95134 1.87372 1.87424 1.86854 2.00587 2.03694 1.96988 1.90437 1.98228 1.90874 1.89318 1.88380 1.88902 1.98217 1.90503 1.91018 1.89138 1.88703 1.88569 -3.13499 0.01132 0.01308 -3.12380 -3.11827 0.00781 0.01683 -3.14028 -0.04403 3.08888 3.09284 -0.05744 -0.01296 3.11366 -3.13913 -0.01250 0.04687 -3.05929 -3.08493 0.09209 3.03287 -1.19560 0.97834 -0.11877 1.93595 -2.17329 -0.02081 3.08928 3.13528 -0.03782 1.16356 -1.20173 -1.94513 1.97277 -1.01545 1.19848 -3.03661 1.09238 -2.97688 -0.92879 3.11609 -0.95317 1.09492 1.03416 -3.09527 -1.02669 -1.06636 1.08738 -3.12722 -3.08133 -0.92758 1.14100 -1.02538 1.04887 -3.13613 2.97569 -1.23325 0.86493 0.98602 3.06027 -1.12474 0.88463 2.99406 -1.20590 3.13520 -1.03856 1.04467 -1.15621 0.95323 3.03645 1.07046 -3.11851 -1.00105 -1.11515 0.97907 3.09652 -3.11802 -1.02380 1.09366 -3.07343 -0.98002 1.09688 -0.89310 1.20031 -3.00597 1.10872 -3.08106 -1.00415 2.84959 -1.31937 0.79268 -1.03877 1.07546 -3.09568 1.38317 -2.78769 -0.72728 -0.99754 1.11478 -3.10800 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00006 0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00011 0.00006 0.00004 0.00004 0.00002 0.00013 0.00021 0.00015 0.00023 0.00032 0.00030 0.00026 0.00030 0.00027 0.00024 0.00030 0.00027 0.00023 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00012 -0.00013 -0.00013 0.00005 0.00006 0.00003 0.00009 0.00011 0.00007 0.00010 0.00012 0.00008 0.00024 0.00021 0.00020 0.00026 0.00023 0.00022 0.00027 0.00024 0.00022 -0.00028 -0.00027 -0.00031 -0.00026 -0.00025 -0.00029 -0.00027 -0.00026 -0.00030 -0.00026 -0.00023 -0.00025 -0.00025 -0.00023 -0.00024 -0.00026 -0.00023 -0.00025 -0.00005 -0.00008 -0.00004 -0.00008 -0.00012 -0.00007 0.00032 0.00031 0.00033 0.00034 0.00033 0.00035 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00006 0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00011 0.00006 0.00004 0.00004 0.00002 0.00013 0.00021 0.00015 0.00023 0.00032 0.00030 0.00026 0.00030 0.00027 0.00024 0.00030 0.00027 0.00023 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00012 -0.00013 -0.00013 0.00005 0.00006 0.00003 0.00009 0.00011 0.00007 0.00010 0.00012 0.00008 0.00024 0.00021 0.00020 0.00026 0.00023 0.00022 0.00027 0.00024 0.00022 -0.00028 -0.00027 -0.00031 -0.00026 -0.00025 -0.00029 -0.00027 -0.00026 -0.00030 -0.00026 -0.00023 -0.00025 -0.00025 -0.00023 -0.00024 -0.00026 -0.00023 -0.00025 -0.00005 -0.00008 -0.00004 -0.00008 -0.00012 -0.00007 0.00032 0.00031 0.00033 0.00034 0.00033 0.00035 2.05644 2.62855 2.62984 2.66866 2.05420 2.62506 2.05451 2.67391 3.11846 2.64982 2.05391 2.73370 2.33635 3.15122 3.13321 2.89690 2.90186 2.08440 2.06956 2.07560 2.08262 2.07345 2.08130 2.07339 2.89727 2.89687 2.08796 2.07636 2.08201 2.07107 2.08215 2.07589 2.07109 2.74091 2.73849 2.07754 2.07863 2.06847 2.07737 2.07863 2.06718 2.09586 2.10122 2.08609 2.17115 2.05451 2.05751 2.06289 2.11454 2.10565 1.99779 2.05077 2.23458 2.12767 2.10643 2.04900 2.11973 2.18577 1.97720 1.93734 1.94365 1.91513 1.84831 1.86264 1.95442 1.97275 2.02996 1.84032 1.89794 1.85670 1.85343 1.94149 1.93270 1.96676 1.86743 1.87800 1.87305 1.95174 1.95738 1.93986 1.87638 1.87121 1.86243 1.95399 1.96302 1.91627 1.90591 1.85890 1.86055 1.92824 1.96928 1.93987 1.87111 1.86840 1.88266 1.96654 1.92494 1.95133 1.87373 1.87423 1.86854 2.00591 2.03696 1.96979 1.90434 1.98225 1.90875 1.89319 1.88381 1.88907 1.98215 1.90503 1.91019 1.89139 1.88703 1.88569 -3.13497 0.01138 0.01309 -3.12375 -3.11827 0.00780 0.01684 -3.14028 -0.04404 3.08885 3.09279 -0.05751 -0.01301 3.11363 -3.13916 -0.01252 0.04685 -3.05929 -3.08494 0.09211 3.03277 -1.19568 0.97825 -0.11889 1.93585 -2.17341 -0.02075 3.08931 3.13532 -0.03779 1.16369 -1.20152 -1.94498 1.97300 -1.01513 1.19877 -3.03635 1.09268 -2.97661 -0.92855 3.11639 -0.95290 1.09516 1.03406 -3.09539 -1.02680 -1.06645 1.08729 -3.12731 -3.08145 -0.92771 1.14088 -1.02533 1.04894 -3.13611 2.97578 -1.23314 0.86500 0.98612 3.06039 -1.12465 0.88487 2.99427 -1.20570 3.13546 -1.03833 1.04489 -1.15594 0.95346 3.03668 1.07018 -3.11878 -1.00136 -1.11542 0.97881 3.09623 -3.11829 -1.02406 1.09336 -3.07369 -0.98026 1.09664 -0.89335 1.20009 -3.00620 1.10846 -3.08129 -1.00440 2.84954 -1.31945 0.79263 -1.03885 1.07534 -3.09576 1.38349 -2.78738 -0.72695 -0.99720 1.11512 -3.10764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001558 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.599034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0882 1.391 1.3916 1.4122 1.087 1.3891 1.0872 1.415 1.6502 1.4022 1.0869 1.4466 1.2364 1.6675 1.658 1.533 1.5356 1.103 1.0952 1.0984 1.1021 1.0972 1.1014 1.0972 1.5332 1.533 1.1049 1.0988 1.1018 1.096 1.1018 1.0985 1.096 1.4504 1.4491 1.0994 1.1 1.0946 1.0993 1.1 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 120.0837 120.3908 119.5245 124.3978 117.7142 117.8874 118.1947 121.1544 120.6449 114.4641 117.4976 128.0362 121.9058 120.6899 117.3991 121.4532 125.2336 113.286 111.0029 111.3647 109.7262 105.898 106.7223 111.9804 113.0264 116.3115 105.4422 108.7452 106.3798 106.1944 111.2369 110.7364 112.6883 106.9961 107.6013 107.3182 111.8265 112.1506 111.1452 107.5095 107.2104 106.7097 111.9542 112.4738 109.7939 109.2009 106.5078 106.6009 110.4791 112.8322 111.1452 107.206 107.0511 107.8707 112.6738 110.2905 111.8034 107.3562 107.3861 107.0597 114.928 116.7082 112.8657 109.1125 113.5761 109.3629 108.4714 107.9338 108.2331 113.5701 109.15 109.445 108.3683 108.1191 108.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 -179.6216 0.6488 0.7492 -178.9804 -178.664 0.4474 0.9641 -179.9246 -2.5227 176.9795 177.2065 -3.2913 -0.7428 178.3997 -179.8589 -0.7164 2.6857 -175.2842 -176.7537 5.2764 173.7705 -68.5027 56.0547 -6.8048 110.922 -124.5206 -1.1922 177.0026 179.6384 -2.1668 66.6671 -68.8542 -111.4475 113.0311 -58.1808 68.6678 -173.9851 62.5887 -170.5626 -53.2156 178.5389 -54.6125 62.7345 59.2531 -177.3462 -58.8251 -61.0982 62.3026 -179.1763 -176.5471 -53.1464 65.3747 -58.7498 60.096 -179.6872 170.4943 -70.6599 49.5569 56.4949 175.3406 -64.4426 50.6856 171.5471 -69.0928 179.6335 -59.505 59.8551 -66.2457 54.6158 173.9759 61.3326 -178.6774 -57.3561 -63.8936 56.0964 177.4177 -178.6492 -58.6593 62.6621 -176.0947 -56.1512 62.8468 -51.1707 68.7728 -172.2291 63.5249 -176.5316 -57.5336 163.2696 -75.5942 45.4171 -59.5169 61.6193 -177.3694 79.2501 -159.7227 -41.6701 -57.1549 63.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.088220 0.000000 2.153263 1.390973 0.000000 2.157124 1.391649 2.404027 0.000000 3.451823 2.479625 1.412197 2.874976 0.000000 2.442107 2.126691 1.087030 3.375056 2.147551 0.000000 3.380837 2.386015 2.733543 1.389121 2.457428 3.820089 0.000000 2.504656 2.164295 3.398548 1.087197 3.962095 4.280202 2.156676 0.000000 3.875900 2.788017 2.377274 2.440256 1.414965 3.367031 1.402220 3.424132 0.000000 4.296179 3.381856 3.819744 2.156889 3.419216 4.906335 1.086886 2.498046 2.133129 0.000000 4.770391 3.946741 2.620988 4.518656 1.650236 2.730175 4.028922 5.605374 2.757336 4.887612 0.000000 5.787822 4.862433 3.648720 5.163373 2.390479 3.922867 4.365657 6.234069 2.968528 5.018775 1.236356 0.000000 5.253107 4.586843 3.319895 5.292717 2.740248 3.162193 4.962893 6.330310 3.831957 5.832617 1.667535 2.332110 0.000000 5.641303 4.904637 3.901364 5.320568 3.208332 4.045629 4.850983 6.275905 3.847809 5.554835 2.670294 2.941100 1.532969 0.000000 4.813256 4.448042 3.302431 5.450639 3.378809 2.741758 5.509260 6.400702 4.640015 6.493024 2.721904 3.709052 1.535596 2.494199 0.000000 6.372756 5.521736 4.527062 5.733390 3.543104 4.812176 5.010367 6.692891 3.901921 5.557242 2.904857 2.695166 2.183033 1.095168 3.457773 0.000000 4.900756 4.152159 3.383128 4.442692 2.830821 3.728572 4.041555 5.332384 3.267180 4.730215 2.909409 3.322159 2.179154 1.098359 2.830939 1.763239 0.000000 6.279641 5.663347 4.727774 6.144225 4.223357 4.735449 5.787935 7.038874 4.886939 6.479278 3.650168 3.947806 2.206323 1.102075 2.690758 1.773107 1.772463 0.000000 4.895749 4.644360 3.453040 5.789017 3.687316 2.631490 5.941587 6.739125 5.068134 6.974881 2.922211 3.979937 2.194273 3.469425 1.097225 4.331546 3.824853 3.730926 0.000000 5.664878 5.376734 4.327532 6.356537 4.399670 3.762728 6.425948 7.259777 5.582083 7.372605 3.677975 4.514277 2.201463 2.759645 1.101375 3.728026 3.233345 2.496582 1.773159 0.000000 3.911461 3.641190 2.719875 4.679634 3.135578 2.224454 4.935096 5.550230 4.309946 5.938141 3.053120 4.141468 2.185739 2.745612 1.097196 3.791299 2.639929 2.984831 1.766395 1.764020 0.000000 5.103681 4.486341 3.164180 5.288968 2.705434 2.864586 5.022437 6.335402 3.891814 5.929594 1.658028 2.336084 2.756704 4.126786 3.259002 4.429040 4.444570 4.956918 2.849903 4.224753 3.717765 0.000000 5.405277 4.749793 3.666751 5.333036 3.154467 3.622907 4.974157 6.307935 3.958378 5.750874 2.645826 2.913574 4.117764 5.311995 4.717340 5.443770 5.487645 6.255476 4.306855 5.726077 5.015589 1.533163 0.000000 6.515740 5.951123 4.594475 6.782640 4.081847 4.152613 6.455862 7.839658 5.231602 7.324246 2.653714 2.933963 3.161728 4.592808 3.662642 4.795210 5.212181 5.230474 3.127437 4.351258 4.452566 1.532960 2.499297 0.000000 6.208793 5.433507 4.363678 5.806596 3.535032 4.482963 5.195643 6.787670 4.069498 5.823807 2.888655 2.667861 4.405674 5.446866 5.292576 5.356033 5.695573 6.427430 5.014747 6.250502 5.672719 2.176380 1.098766 2.776456 0.000000 5.959553 5.452174 4.444123 6.129123 4.155116 4.227206 5.904399 7.044750 4.990090 6.684237 3.630063 3.934290 4.956265 6.261290 5.364581 6.441354 6.478098 7.144952 4.760302 6.332033 5.699271 2.208019 1.101751 2.749979 1.771251 0.000000 4.650129 3.978050 3.116424 4.451123 2.746886 3.287677 4.160643 5.367025 3.356577 4.923464 2.864984 3.250655 4.431534 5.466263 4.959496 5.642614 5.421007 6.464117 4.645514 6.035559 5.020903 2.182656 1.095961 3.466277 1.764829 1.776531 0.000000 7.023332 6.557405 5.264440 7.447490 4.906513 4.728174 7.206519 8.468969 6.051426 8.081811 3.633855 3.924640 4.206475 5.671104 4.499655 5.897029 6.259509 6.279031 3.770103 5.157180 5.250346 2.205947 2.710191 1.101828 3.059863 2.497780 3.731294 0.000000 7.216071 6.530094 5.174200 7.191345 4.385005 4.914874 6.658826 8.266457 5.336017 7.418611 2.853273 2.647681 3.416577 4.641212 4.275281 4.590357 5.351661 5.308717 3.954806 4.895172 5.105124 2.173621 2.815145 1.098510 2.645790 3.181068 3.819406 1.772818 0.000000 6.671638 6.181055 4.807323 7.108992 4.414414 4.232344 6.866047 8.163466 5.660229 7.779491 2.929917 3.353327 2.815972 4.258703 3.069917 4.592284 4.988972 4.691970 2.519258 3.548833 4.013074 2.190702 3.467822 1.095976 3.811754 3.738784 4.329934 1.771118 1.764734 0.000000 6.282732 5.629586 4.313553 6.336480 3.648035 4.060896 5.924943 7.389679 4.697425 6.749874 2.230879 2.513918 1.103016 2.126102 2.125908 2.447469 3.054154 2.524719 2.521517 2.451936 3.055869 2.943188 4.330814 2.782802 4.483398 5.066633 4.879827 3.827851 2.856591 2.256635 0.000000 4.512237 4.103504 2.850792 5.135221 2.919892 2.223344 5.165125 6.123618 4.242325 6.165887 2.282671 3.262932 3.031221 4.450786 2.986810 4.980533 4.651460 5.174637 2.334492 3.972189 3.293570 1.104896 2.129334 2.130396 3.056421 2.491640 2.490210 2.522530 3.054783 2.467395 3.374599 0.000000 5.311866 4.224326 3.756254 3.690621 2.540980 4.663606 2.379643 4.535403 1.446613 2.501236 3.270467 2.888160 4.373114 4.197817 5.507559 3.856641 3.805731 5.252165 5.984100 6.372089 5.374653 4.465794 4.361856 5.582553 4.092398 5.423982 3.925551 6.431929 5.396686 6.095005 5.019308 5.097505 0.000000 6.061893 5.011398 4.414141 4.597503 3.181645 5.190268 3.384043 5.436130 2.442355 3.478787 3.525952 2.893791 4.925155 5.077222 6.130745 4.654896 4.914082 6.161917 6.405230 7.052264 6.165479 4.288208 3.770494 5.275472 3.224794 4.736483 3.429776 5.975563 4.953112 5.999257 5.364701 5.078817 1.450419 0.000000 7.057554 5.998558 5.474815 5.437027 4.226702 6.275147 4.137338 6.181049 3.356634 3.974207 4.491413 3.684757 5.786989 5.782465 7.080857 5.196502 5.646300 6.827592 7.403841 7.948066 7.146491 5.274460 4.707530 6.120940 4.008327 5.613124 4.428939 6.806553 5.653999 6.851237 6.138676 6.124234 2.087241 1.099388 0.000000 6.312583 5.296646 4.436977 5.157421 3.143930 5.021160 4.072620 6.097782 2.886115 4.375009 2.965280 2.148186 4.398359 4.770316 5.668065 4.334229 4.835824 5.838547 5.850804 6.567881 5.884875 3.552208 3.084241 4.339556 2.377033 4.045439 3.055279 5.031125 3.917192 5.103356 4.658953 4.480541 2.142393 1.099961 1.784614 0.000000 5.730960 4.747048 4.316311 4.304031 3.327320 5.102281 3.243211 5.061022 2.599362 3.341344 3.924493 3.549864 5.465058 5.781767 6.496478 5.510792 5.528905 6.882371 6.645427 7.497529 6.439049 4.386024 3.571269 5.516851 3.160881 4.417178 2.989303 6.074781 5.338740 6.330307 5.978285 5.043275 2.086772 1.094598 1.774228 1.778059 0.000000 6.182030 5.113277 4.514370 4.666622 3.228754 5.313277 3.416693 5.502813 2.465171 3.483623 3.505649 2.886611 4.145577 3.568720 5.447606 2.937883 3.319325 4.512660 6.106296 6.123173 5.437905 4.961547 5.177260 5.813571 4.814843 6.269607 4.979762 6.786219 5.477564 6.149286 4.655098 5.675478 1.449136 2.416021 2.662357 2.745731 3.354350 0.000000 6.492141 5.452963 4.597575 5.268067 3.241865 5.213059 4.135536 6.204280 2.940309 4.400607 2.978287 2.151684 3.476055 3.006956 4.916903 2.219551 3.103212 3.942191 5.549300 5.530541 5.117477 4.424643 4.816488 5.045449 4.403887 5.889190 4.851950 6.054456 4.613909 5.320015 3.786042 5.233379 2.140671 2.711905 3.038224 2.582666 3.725783 1.099300 0.000000 7.142850 6.066906 5.554147 5.466005 4.269436 6.382759 4.134321 6.201905 3.364690 3.936672 4.506293 3.725815 5.157748 4.513199 6.508074 3.739820 4.309546 5.378279 7.165707 7.143025 6.526578 5.878450 5.945611 6.644098 5.432512 7.009581 5.754410 7.585796 6.180854 7.029980 5.559444 6.661697 2.087034 2.697501 2.473216 3.145896 3.667580 1.099963 1.783387 0.000000 5.910086 4.894128 4.438536 4.415524 3.349763 5.254493 3.298089 5.179965 2.609834 3.373000 3.824114 3.479431 4.124688 3.230653 5.265929 2.738135 2.743904 4.052362 6.062971 5.845944 5.113113 5.410206 5.819892 6.313203 5.616613 6.921396 5.562027 7.332438 6.095595 6.499435 4.767790 5.974355 2.086163 3.354888 3.663687 3.730733 4.163059 1.093908 1.775684 1.775354 0.000000 0.5930766 0.4135905 0.3861703 1 -628.059385521 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.54D+01 3.17D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 5.73D+00 3.45D-01. 123 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 8.73D-02 3.82D-02. 123 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 8.62D-04 3.01D-03. 123 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.83D-06 1.54D-04. 123 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.11D-08 1.31D-05. 86 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.27D-11 8.43D-07. 10 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 3.92D-13 4.44D-08. 3 vectors produced by pass 8 Test12= 1.76D-14 1.00D-09 XBig12= 1.60D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 837 with 126 vectors. Isotropic polarizability for W= 0.000000 194.61 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ 0.53572 0.36754 0.00689 0.00231 0.00279 1.99655 0.67465 0.73419 0.75729 0.56743 0.48753 0.23040 0.18722 0.45515 0.00279 0.00238 0.00678 0.01299 0.01066 1.99658 0.67543 0.75925 0.73302 0.55907 0.52889 0.20067 0.25518 0.44864 0.00269 0.00565 0.00237 0.01212 0.01292 1.99651 0.67218 0.74560 0.74193 0.58040 0.49590 0.22141 0.21244 0.46184 0.00274 0.00455 0.00441 0.01000 0.01330 1.99703 0.67993 0.75990 0.76384 0.48380 0.58245 0.13368 0.13779 0.35535 0.00268 0.00478 0.00540 0.01368 0.00659 0.53463 0.37460 0.00217 0.00746 0.00282 1.99657 0.67828 0.76306 0.72959 0.56345 0.50513 0.15676 0.23445 0.45027 0.00266 0.00690 0.00241 0.01144 0.01094 0.53535 0.36635 0.00451 0.00467 0.00295 1.99665 0.67427 0.66966 0.76208 0.58736 0.47319 0.12609 0.15842 0.42476 0.00363 0.00649 0.00594 0.01768 0.02283 0.53310 0.37250 0.00259 0.00672 0.00276 1.99704 0.50263 0.52428 0.50852 0.52336 0.20866 0.13820 0.13497 0.10458 0.01359 0.00448 0.01208 0.00863 0.01292 0.51689 0.75037 0.00356 0.00111 0.00100 1.99715 0.64545 0.64927 0.66690 0.73149 0.59364 0.22277 0.25823 0.35050 0.00732 0.00482 0.00726 0.00407 0.01191 1.99652 0.65275 0.69731 0.70042 0.68950 0.58612 0.34466 0.32990 0.30857 0.01240 0.00136 0.00588 0.00407 0.00972 1.99654 0.65155 0.70508 0.69603 0.68648 0.58985 0.32765 0.33641 0.32671 0.00665 0.00326 0.00978 0.00436 0.00916 0.52805 0.37699 0.00600 0.00300 0.00243 0.52533 0.37427 0.00419 0.00480 0.00235 0.52998 0.40471 0.00239 0.00289 0.00586 0.52706 0.37724 0.00245 0.00424 0.00471 0.52972 0.39941 0.00225 0.00320 0.00568 0.52593 0.37537 0.00468 0.00437 0.00243 1.99719 0.64566 0.66059 0.69445 0.69474 0.59231 0.25262 0.28846 0.29286 0.01072 0.00304 0.00599 0.00728 0.00838 1.99654 0.65295 0.69395 0.69591 0.69625 0.58494 0.34645 0.32867 0.30769 0.00847 0.00353 0.00969 0.00471 0.00702 1.99652 0.65229 0.69613 0.69858 0.69191 0.58721 0.34140 0.31329 0.32689 0.00602 0.00128 0.01199 0.00963 0.00451 0.52636 0.38138 0.00618 0.00286 0.00224 0.53023 0.40395 0.00252 0.00430 0.00429 0.52607 0.37123 0.00393 0.00523 0.00227 0.52970 0.40248 0.00235 0.00408 0.00470 0.52625 0.37822 0.00618 0.00265 0.00236 0.52780 0.37450 0.00250 0.00304 0.00590 0.53338 0.41430 0.00459 0.00441 0.00318 0.53330 0.42476 0.00620 0.00309 0.00291 1.99706 0.75119 0.75156 1.02237 0.73830 0.81551 0.34187 0.68921 0.32802 0.00842 0.01192 0.00597 0.00436 0.00785 1.99639 0.65901 0.69830 0.72245 0.65939 0.53918 0.29801 0.33105 0.22914 0.01195 0.01177 0.00660 0.00578 0.01108 0.53280 0.37316 0.00494 0.00396 0.00185 0.52278 0.35305 0.00241 0.00731 0.00173 0.53113 0.35252 0.00381 0.00244 0.00460 1.99639 0.65924 0.69073 0.72477 0.66524 0.53863 0.28465 0.33515 0.23528 0.01039 0.01219 0.00751 0.00399 0.01316 0.52382 0.35354 0.00255 0.00709 0.00182 0.53316 0.37428 0.00459 0.00437 0.00175 0.53059 0.35117 0.00336 0.00269 0.00487 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 38 39 40 41 H C C C C H C H C H B H C C C H H H H H H C C C H H H H H H H H N C H H H C H H H 0.084754 -0.126006 -0.192487 -0.163200 0.073107 0.078320 -0.111899 0.086172 0.070952 0.082328 0.306060 -0.272923 -0.150763 -0.339182 -0.349539 0.083528 0.089058 0.054177 0.084300 0.059738 0.087220 -0.154289 -0.336774 -0.337646 0.080980 0.054708 0.091269 0.056681 0.084325 0.086265 0.040155 0.029725 -0.473615 -0.180091 0.083295 0.112731 0.105512 -0.177315 0.111183 0.081856 0.107327 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 13 14 15 22 23 24 33 34 38 C C C C C C B C C C C C C N C C -0.041252 -0.114167 -0.077028 0.073107 -0.029571 0.070952 0.033137 -0.110607 -0.112419 -0.118281 -0.124564 -0.109816 -0.110374 -0.473615 0.121448 0.123051 -1.00000 208.463 5.309 216.205 1.002 -7.772 159.154 207.162 1.043 203.199 0.038 -6.367 149.940 -41.7544 -19.1853 -0.0006 -0.0005 0.0006 18.2660 57.4334 71.6598 72.9052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4724 67.6332 72.1233 98.5994 113.3474 134.7186 147.0097 156.2820 209.2839 220.6759 235.4532 237.2446 249.1651 271.2819 287.3625 291.6177 301.6606 318.1279 323.8185 345.6105 373.6608 404.3404 407.8854 433.2920 446.0727 508.8313 542.1443 555.3565 602.1542 634.0125 721.9035 759.3550 771.3668 812.1043 816.6132 839.2393 903.0720 924.2209 928.9125 932.7731 939.3994 969.6171 983.4979 988.6392 998.3227 1002.5681 1019.2131 1022.6645 1077.1365 1086.1018 1095.7944 1112.0971 1123.2372 1136.6558 1148.0911 1171.0034 1177.8488 1184.9451 1189.7911 1195.2952 1196.9189 1204.0582 1273.8167 1281.4483 1284.8143 1297.0796 1313.6298 1355.6819 1366.7726 1373.8339 1401.1736 1412.3202 1418.8027 1424.0496 1449.0742 1471.0844 1485.6987 1487.1350 1496.3040 1498.6957 1501.0910 1507.0090 1512.7274 1514.0559 1515.9860 1520.9065 1524.2789 1527.7797 1533.9595 1548.1141 1636.9146 1668.6900 2363.1464 2970.6155 2983.5831 2996.8859 2997.5669 3002.5472 3005.5936 3007.1589 3016.0405 3066.6133 3068.2751 3069.5354 3070.4865 3073.9118 3077.1300 3105.8462 3111.0162 3113.7050 3123.5335 3124.6434 3135.0475 3174.7925 3193.4457 3209.7345 3218.1137 2.6028 2.9031 3.1158 2.4593 3.0603 2.7239 2.9674 3.3939 2.0496 1.4084 2.3514 1.7666 1.1733 1.5652 1.2955 1.7127 1.7293 1.1567 1.5755 2.6150 3.3192 2.3643 2.1625 2.8449 2.5738 3.6338 4.0262 3.2981 3.2350 4.5844 3.4269 2.2586 2.4733 2.4274 3.0103 2.4597 1.5411 1.6212 1.5319 1.2709 1.6631 1.3659 1.3449 1.4044 3.1305 1.2911 1.5901 1.2518 2.6505 1.9242 1.4300 2.0016 1.2917 1.6602 1.5376 1.7581 1.2951 1.8638 1.6469 1.4300 1.9643 1.7304 1.5815 3.4071 1.8682 1.6107 4.6223 1.2997 1.2463 3.0404 1.2786 1.2731 1.2337 1.2339 1.1633 1.6497 1.0646 1.3552 1.0640 1.0479 1.0959 1.0502 1.3954 1.1224 1.2351 1.0984 1.0699 1.0634 1.0485 1.1138 5.8221 5.9488 1.0792 1.0787 1.0781 1.0459 1.0454 1.0447 1.0368 1.0476 1.0379 1.0964 1.0929 1.0965 1.0973 1.0916 1.0971 1.1009 1.0995 1.0970 1.0967 1.0997 1.0984 1.0841 1.0905 1.0912 1.0957 0.0033 0.0078 0.0095 0.0141 0.0232 0.0291 0.0378 0.0488 0.0529 0.0404 0.0768 0.0586 0.0429 0.0679 0.0630 0.0858 0.0927 0.0690 0.0973 0.1840 0.2730 0.2277 0.2120 0.3147 0.3017 0.5543 0.6972 0.5993 0.6911 1.0857 1.0522 0.7673 0.8671 0.9432 1.1828 1.0207 0.7405 0.8159 0.7788 0.6515 0.8647 0.7566 0.7665 0.8088 1.8382 0.7646 0.9732 0.7713 1.8119 1.3373 1.0117 1.4585 0.9602 1.2638 1.1941 1.4204 1.0586 1.5419 1.3736 1.2038 1.6581 1.4781 1.5119 3.2964 1.8169 1.5966 4.6995 1.4073 1.3717 3.3810 1.4790 1.4962 1.4632 1.4743 1.4393 2.1034 1.3846 1.7659 1.4036 1.3867 1.4549 1.4052 1.8814 1.5159 1.6724 1.4969 1.4646 1.4624 1.4536 1.5728 9.1914 9.7596 3.5507 5.6087 5.6542 5.5343 5.5344 5.5491 5.5185 5.5813 5.5627 6.0749 6.0622 6.0871 6.0955 6.0769 6.1206 6.2571 6.2699 6.2663 6.3044 6.3260 6.3607 6.4380 6.5523 6.6239 6.6857 0.0460 0.1448 0.0351 0.2554 0.9547 0.2206 0.3292 0.2694 9.1646 0.0780 0.1847 0.5010 0.3673 4.3092 0.8638 0.7263 0.4385 0.4135 0.0557 0.4697 1.4314 1.9704 1.1028 0.5334 1.3416 9.7053 5.0573 2.8693 6.5736 4.5541 1.4917 31.2562 19.0224 3.1020 2.2603 0.9157 4.3963 2.7236 3.0116 4.7263 6.6302 2.4301 2.6731 0.2903 15.6452 1.9746 20.4206 18.2634 22.9825 7.9983 4.0679 11.1787 8.0800 28.2175 10.7742 30.3730 7.5784 47.3478 23.5060 0.8842 0.4755 6.6877 7.1097 27.1214 16.8161 13.2359 18.0987 4.5081 1.2639 25.5008 2.1652 2.2407 1.3382 2.2040 0.8617 15.6226 4.3908 9.3456 1.7599 0.1290 2.0340 2.7713 19.9603 8.9221 4.0920 2.7542 3.1834 3.0846 2.4932 16.5760 0.9450 5.0406 328.6728 62.7378 106.9576 113.1730 59.7158 144.9979 134.2315 146.6798 162.6810 130.6593 44.3181 93.6927 58.5963 124.1245 5.5724 68.1421 54.8859 66.2714 42.4625 57.9293 44.0257 6.6211 46.3232 69.5317 39.0350 -0.01 0.00 -0.04 -0.01 -0.00 -0.01 -0.01 -0.02 -0.08 -0.02 0.00 0.10 -0.01 -0.02 -0.04 -0.00 -0.02 -0.16 -0.02 -0.00 0.12 -0.02 0.01 0.16 -0.02 -0.01 0.05 -0.03 0.00 0.19 -0.01 -0.01 -0.03 -0.00 -0.02 -0.05 0.02 0.07 0.00 0.17 0.17 -0.05 -0.01 -0.01 -0.03 0.19 0.23 0.00 0.22 0.12 -0.16 0.21 0.23 -0.02 -0.15 -0.11 0.03 0.02 0.10 0.03 0.05 -0.07 -0.18 -0.01 -0.05 0.01 0.07 -0.07 -0.01 -0.09 0.01 -0.01 0.11 0.03 -0.04 0.02 -0.10 0.01 0.16 -0.13 -0.02 -0.01 -0.08 0.09 -0.08 0.06 -0.19 -0.25 0.09 0.07 -0.03 0.13 0.11 -0.04 -0.11 0.06 -0.02 -0.02 0.03 0.04 0.04 -0.02 0.04 0.04 -0.02 0.05 0.03 -0.09 0.08 0.09 0.02 -0.09 -0.09 -0.02 -0.15 -0.09 -0.15 -0.04 -0.04 0.01 -0.12 -0.23 0.05 0.00 -0.06 -0.07 0.01 -0.05 -0.03 -0.01 -0.04 -0.10 0.02 -0.03 0.09 -0.00 -0.02 -0.05 -0.02 -0.05 -0.18 0.02 -0.01 0.12 0.03 -0.03 0.15 0.01 -0.01 0.04 0.04 -0.00 0.20 -0.01 -0.02 -0.05 -0.01 -0.02 -0.03 0.03 0.03 -0.03 -0.15 0.02 -0.08 0.13 0.24 0.02 -0.22 -0.15 -0.11 -0.29 0.14 -0.11 -0.09 0.07 -0.06 0.29 0.29 0.03 0.16 0.22 0.02 0.01 0.38 0.06 -0.02 -0.04 -0.03 -0.08 -0.05 -0.03 0.01 -0.06 0.02 -0.09 -0.06 0.01 -0.10 -0.05 -0.03 -0.10 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AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3803,.9493,.0201;1.4279,.6551,.0272;2.424,1.6201,-.0797;1.782,-.6851,.1506;3.8082,1.3405,-.0881;2.1147,2.6593,-.1577;3.1329,-1.0068,.1827;1.0253,-1.4613,.2347;4.1307,-.027,.0794;3.455,-2.0378,.304;4.8408,2.6102,-.2996;6.0164,2.2527,-.1636;4.7286,3.234,-1.842;5.0233,2.1965,-2.9314;3.4193,3.9569,-2.1903;6.0272,1.7744,-2.816;4.3144,1.3595,-2.8732;4.953,2.6159,-3.9481;3.1561,4.7098,-1.4368;3.4736,4.468,-3.1644;2.5814,3.2511,-2.2506;4.5555,3.7624,.858;4.7419,3.209,2.2756;5.4389,5.0026,.6807;5.7755,2.8661,2.4216;4.5332,3.9568,3.0573;4.0891,2.3466,2.4524;5.3014,5.7408,1.487;6.4996,4.7171,.6753;5.2384,5.5129,-.2683;5.5265,3.9925,-1.9108;3.5083,4.1086,.7913;5.4701,-.5594,.2034;6.1733,-.1703,1.4108;7.0307,-.8419,1.5603;6.5417,.866,1.3907;5.5054,-.2797,2.271;6.3061,-.5012,-.9788;6.7484,.4895,-1.156;7.1219,-1.2324,-.8802;5.7134,-.7713,-1.8576; Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_iPr-H- restart3 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3803,.9493,.0201;1.4279,.6551,.0272;2.424,1.6201,-.0797;1.782,-.6851,.1506;3.8082,1.3405,-.0881;2.1147,2.6593,-.1577;3.1329,-1.0068,.1827;1.0253,-1.4613,.2347;4.1307,-.027,.0794;3.455,-2.0378,.304;4.8408,2.6102,-.2996;6.0164,2.2527,-.1636;4.7286,3.234,-1.842;5.0233,2.1965,-2.9314;3.4193,3.9569,-2.1903;6.0272,1.7744,-2.816;4.3144,1.3595,-2.8732;4.953,2.6159,-3.9481;3.1561,4.7098,-1.4368;3.4736,4.468,-3.1644;2.5814,3.2511,-2.2506;4.5555,3.7624,.858;4.7419,3.209,2.2756;5.4389,5.0026,.6807;5.7755,2.8661,2.4216;4.5332,3.9568,3.0573;4.0891,2.3466,2.4524;5.3014,5.7408,1.487;6.4996,4.7171,.6753;5.2384,5.5129,-.2683;5.5265,3.9925,-1.9108;3.5083,4.1086,.7913;5.4701,-.5594,.2034;6.1733,-.1703,1.4108;7.0307,-.8419,1.5603;6.5417,.866,1.3907;5.5054,-.2797,2.271;6.3061,-.5012,-.9788;6.7484,.4895,-1.156;7.1219,-1.2324,-.8802;5.7134,-.7713,-1.8576; NProcShared=64 Mem=60GB OldChk=Me_iPr-H-_restart3_DZ.chk Chk=Me_iPr-H-_restart3.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=300,8=4,18=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 Me_iPr-H- restart3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr-H-_restart3.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00272 0.00326 0.00350 0.00405 0.00431 0.00592 0.00644 0.00887 0.01225 0.01470 0.01705 0.01833 0.02234 0.02286 0.02544 0.02738 0.02945 0.03076 0.03332 0.03473 0.03637 0.04047 0.04073 0.04141 0.04463 0.04581 0.04619 0.04699 0.04712 0.04734 0.04777 0.04876 0.05014 0.05258 0.05712 0.06311 0.06343 0.06427 0.06501 0.07258 0.10717 0.11471 0.11706 0.11863 0.12016 0.12159 0.12175 0.12254 0.12568 0.12751 0.12976 0.13127 0.13536 0.13916 0.14181 0.14467 0.14974 0.15153 0.15233 0.15636 0.16097 0.16543 0.16804 0.17005 0.17342 0.17709 0.17804 0.17962 0.18437 0.19213 0.19437 0.20051 0.20131 0.20589 0.21716 0.23983 0.25694 0.25893 0.26963 0.28376 0.29098 0.29883 0.30140 0.31723 0.31944 0.32371 0.32414 0.32469 0.32597 0.32670 0.32703 0.32976 0.33212 0.33410 0.33527 0.33596 0.33646 0.34195 0.34274 0.34351 0.34466 0.34664 0.34697 0.35049 0.36048 0.36068 0.36602 0.37127 0.38574 0.38855 0.39886 0.43014 0.47849 0.48180 0.52347 0.71267 -2.01248377e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.05376 2.62433 2.62726 2.66558 2.05099 2.62178 2.05182 2.66921 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0.00008 0.00008 0.00009 0.00013 0.00014 0.00011 0.00016 0.00017 0.00014 0.00015 0.00016 0.00013 -0.00008 -0.00006 -0.00007 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00012 -0.00010 -0.00009 -0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00008 0.00018 0.00017 0.00015 0.00024 0.00023 0.00022 -0.00000 0.00002 0.00001 0.00003 -0.00022 -0.00019 -0.00024 -0.00021 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00006 0.00008 0.00008 0.00006 0.00009 0.00008 0.00010 0.00012 0.00012 0.00023 0.00026 0.00022 0.00020 0.00022 0.00018 0.00019 0.00022 0.00018 -0.00022 -0.00024 -0.00023 -0.00019 -0.00021 -0.00020 -0.00019 -0.00021 -0.00020 0.00021 0.00020 0.00019 0.00018 0.00017 0.00017 0.00018 0.00017 0.00016 0.00011 0.00010 0.00010 0.00015 0.00014 0.00015 0.00014 0.00013 0.00013 0.00010 0.00011 0.00011 0.00004 0.00005 0.00005 -0.00026 -0.00026 -0.00029 -0.00023 -0.00024 -0.00027 2.05376 2.62433 2.62726 2.66558 2.05099 2.62178 2.05182 2.66921 3.11668 2.64705 2.05150 2.73332 2.33299 3.14712 3.12807 2.89546 2.90106 2.08169 2.06737 2.07405 2.08064 2.07130 2.07930 2.07160 2.89606 2.89550 2.08499 2.07445 2.07995 2.06946 2.08004 2.07475 2.06897 2.74187 2.73956 2.07405 2.07633 2.06612 2.07511 2.07505 2.06486 2.09620 2.10136 2.08562 2.16980 2.05390 2.05947 2.06376 2.11439 2.10492 2.00069 2.04677 2.23570 2.12781 2.10364 2.05165 2.11768 2.18418 1.98088 1.93662 1.94541 1.91551 1.84827 1.86093 1.95453 1.97479 2.03097 1.83698 1.89731 1.85634 1.85443 1.94223 1.93390 1.96090 1.86934 1.87907 1.87437 1.95319 1.95147 1.94062 1.87692 1.87371 1.86339 1.95634 1.96337 1.91151 1.90461 1.86111 1.86172 1.92691 1.96408 1.94260 1.87356 1.87007 1.88267 1.96182 1.92456 1.95223 1.87559 1.87548 1.86997 2.00708 2.03675 1.97276 1.90242 1.97829 1.91004 1.89580 1.88479 1.89031 1.97816 1.90294 1.91129 1.89402 1.88866 1.88666 -3.13574 0.01021 0.01162 -3.12561 -3.11834 0.00746 0.01747 -3.13992 -0.04278 3.09169 3.09443 -0.05428 -0.01283 3.11419 -3.13871 -0.01170 0.04645 -3.06065 -3.08710 0.08899 3.03376 -1.19408 0.98153 -0.11606 1.93929 -2.16829 -0.02100 3.08983 3.13476 -0.03759 1.16640 -1.20482 -1.94307 1.96890 -1.00863 1.20721 -3.02844 1.09927 -2.96808 -0.92054 3.12099 -0.94636 1.10117 1.03332 -3.09578 -1.02866 -1.06554 1.08855 -3.12751 -3.07955 -0.92546 1.14166 -1.02159 1.05633 -3.13017 2.97701 -1.22825 0.86844 0.98668 3.06460 -1.12190 0.87390 2.98084 -1.22137 3.12761 -1.04864 1.03235 -1.16399 0.94295 3.02393 1.07427 -3.11597 -1.00024 -1.11250 0.98046 3.09618 -3.11725 -1.02429 1.09143 -3.07874 -0.98634 1.09269 -0.89607 1.19633 -3.00782 1.10829 -3.08250 -1.00346 2.85421 -1.31547 0.79648 -1.02977 1.08374 -3.08750 1.38231 -2.78933 -0.72833 -1.00353 1.10802 -3.11417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001662 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.559338e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0868 1.3887 1.3903 1.4106 1.0853 1.3874 1.0858 1.4125 1.6493 1.4008 1.0856 1.4464 1.2346 1.6654 1.6553 1.5322 1.5352 1.1016 1.094 1.0975 1.101 1.0961 1.1003 1.0962 1.5325 1.5322 1.1033 1.0978 1.1007 1.0951 1.1007 1.0979 1.0949 1.4509 1.4497 1.0975 1.0987 1.0933 1.0981 1.0981 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 120.1033 120.3988 119.4971 124.3206 117.6799 117.9991 118.2447 121.1458 120.6033 114.6311 117.2718 128.0956 121.9145 120.5294 117.5511 121.3337 125.1442 113.4961 110.9607 111.4604 109.7523 105.9002 106.6214 111.9885 113.1465 116.3645 105.2533 108.7086 106.3604 106.2507 111.2815 110.8052 112.3507 107.1038 107.6627 107.3949 111.909 111.8114 111.1901 107.5404 107.3551 106.7632 112.0885 112.4924 109.5234 109.1263 106.6346 106.6683 110.4034 112.5343 111.303 107.3477 107.1468 107.8688 112.4044 110.2693 111.854 107.4635 107.4571 107.1418 114.9965 116.7004 113.0306 109.0012 113.347 109.438 108.6205 107.9903 108.3072 113.34 109.0309 109.5091 108.5199 108.2106 108.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 -179.6651 0.5854 0.6655 -179.084 -178.6679 0.4278 1.0005 -179.9038 -2.4506 177.1382 177.2981 -3.1131 -0.7345 178.4306 -179.8353 -0.6702 2.6607 -175.361 -176.8749 5.1034 173.8112 -68.4252 56.229 -6.6637 111.0999 -124.246 -1.2031 177.033 179.608 -2.1559 66.842 -69.0204 -111.3154 112.8221 -57.7902 69.1665 -173.5182 62.9836 -170.0597 -52.7444 178.8186 -54.2246 63.0907 59.2014 -177.3799 -58.9424 -61.0542 62.3645 -179.198 -176.4506 -53.0319 65.4056 -58.5463 60.5084 -179.3581 170.5591 -70.3862 49.7473 56.5215 175.5762 -64.2903 50.0833 170.803 -69.9659 179.2099 -60.0704 59.1606 -66.6807 54.039 173.2701 61.539 -178.5431 -57.3209 -63.7516 56.1663 177.3885 -178.6153 -58.6974 62.5248 -176.4052 -56.5192 62.6006 -51.3495 68.5365 -172.3438 63.4925 -176.6215 -57.5018 163.5284 -75.3771 45.629 -59.004 62.0905 -176.9034 79.2153 -159.8018 -41.7134 -57.4847 63.4982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on 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16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 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 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 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 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27357 0.50043 0.05618 -0.04705 0.01310 0.00504 0.00619 1.10440 0.88468 0.22930 0.23924 0.17081 0.75209 0.51466 0.53248 0.43459 0.45294 0.24450 0.16190 0.38487 0.08424 0.11186 0.06976 0.02796 0.00393 0.00398 0.01170 0.02240 0.01791 1.10444 0.88463 0.23885 0.22863 0.16849 0.75475 0.52857 0.51730 0.42684 0.45116 0.17575 0.25502 0.38686 -0.09250 0.24256 0.11447 0.04059 0.00376 0.00968 0.00397 0.02092 0.02125 1.10437 0.88471 0.23409 0.23278 0.17486 0.74965 0.52372 0.52164 0.44353 0.44795 0.20572 0.20390 0.39254 0.28217 -0.04928 0.06697 0.02377 0.00377 0.00785 0.00754 0.01656 0.02318 1.10466 0.88452 0.23467 0.23650 0.14402 0.76335 0.54132 0.53839 0.37301 0.52923 0.19235 0.18096 0.32607 -0.65682 0.04164 -0.16733 -0.06092 0.00397 0.00812 0.00912 0.02265 0.01308 0.27614 0.48233 0.08189 -0.00981 0.00476 0.01411 0.00605 1.10443 0.88463 0.24113 0.22721 0.16962 0.75776 0.53211 0.51410 0.43207 0.45078 0.14171 0.25319 0.37605 -0.36438 -0.24969 0.08319 0.03048 0.00380 0.01179 0.00401 0.01902 0.01868 0.27335 0.50021 0.05364 -0.03438 0.00892 0.00917 0.00653 1.10454 0.88477 0.20309 0.23891 0.17826 0.75547 0.48586 0.53462 0.44816 0.42645 0.11468 0.19138 0.38254 0.27597 0.25046 0.19108 0.06257 0.00528 0.01069 0.01009 0.03072 0.03791 0.27336 0.48949 0.06271 -0.03423 0.00556 0.01268 0.00608 1.13193 0.85493 0.16368 0.15930 0.16665 0.58529 0.36541 0.36212 0.37035 0.17443 0.17767 0.09552 0.08451 0.45239 0.17936 0.14914 0.07110 0.02753 0.01028 0.02510 0.01844 0.02390 0.26526 0.52736 0.37665 -0.26809 0.00672 0.00244 0.00212 1.10444 0.88502 0.19655 0.20267 0.22376 0.72982 0.47761 0.48878 0.53446 0.50871 0.26430 0.30897 0.34127 -0.18098 -0.06239 -0.02527 -0.04652 0.01233 0.00861 0.01217 0.00726 0.01866 1.10433 0.88493 0.21424 0.21453 0.21016 0.73652 0.50541 0.50945 0.49991 0.48180 0.34509 0.31479 0.30505 0.21707 0.01476 0.01730 0.03420 0.01797 0.00222 0.00871 0.00576 0.01400 1.10433 0.88490 0.21549 0.21320 0.21056 0.73513 0.51115 0.50387 0.49738 0.49068 0.30285 0.33443 0.34448 0.17773 -0.01402 0.03144 0.02147 0.00935 0.00516 0.01409 0.00680 0.01298 0.27385 0.48213 0.09670 0.00245 0.01123 0.00622 0.00506 0.27255 0.47844 0.08223 -0.00296 0.00819 0.00906 0.00488 0.27296 0.49061 0.10123 -0.01205 0.00503 0.00593 0.01079 0.27342 0.47850 0.09076 0.00723 0.00524 0.00801 0.00911 0.27295 0.48900 0.09768 -0.00246 0.00484 0.00637 0.01052 0.27294 0.47954 0.08061 -0.01044 0.00893 0.00846 0.00500 1.10443 0.88504 0.20115 0.21150 0.21136 0.73064 0.48339 0.50906 0.51041 0.50461 0.30462 0.31113 0.30448 -0.26061 -0.10051 0.00921 -0.06689 0.01738 0.00584 0.01063 0.01194 0.01337 1.10434 0.88491 0.21306 0.21390 0.21167 0.73691 0.50386 0.50423 0.50593 0.48240 0.34639 0.33564 0.28097 0.15825 0.02708 0.03556 -0.00366 0.01233 0.00563 0.01430 0.00669 0.00973 1.10433 0.88495 0.21309 0.21287 0.21274 0.73671 0.50628 0.50675 0.50093 0.48026 0.32560 0.29509 0.33976 0.18989 -0.00483 0.03748 0.02997 0.00847 0.00205 0.01718 0.01424 0.00664 0.27278 0.48284 0.09223 -0.01608 0.01161 0.00572 0.00468 0.27309 0.49069 0.10022 -0.01047 0.00529 0.00821 0.00822 0.27286 0.47728 0.08412 0.00235 0.00767 0.01000 0.00482 0.27285 0.49079 0.10199 -0.00638 0.00506 0.00787 0.00887 0.27217 0.48357 0.07531 -0.01491 0.01152 0.00538 0.00487 0.27362 0.48098 0.08914 0.00531 0.00530 0.00618 0.01114 0.27585 0.48363 0.11217 -0.02080 0.00837 0.00810 0.00581 0.27555 0.48487 0.14237 -0.00839 0.01141 0.00569 0.00533 1.09534 0.89608 0.23061 0.33454 0.22663 0.83877 0.54925 0.72429 0.54297 0.69185 0.30191 0.61662 0.31340 -0.49387 -0.11834 0.08080 -0.08643 0.00752 0.01041 0.00518 0.00367 0.00654 1.10439 0.88488 0.21366 0.22187 0.19877 0.73957 0.50798 0.52598 0.48221 0.48156 0.30613 0.32591 0.22963 -0.02001 0.01832 -0.01028 -0.00952 0.01740 0.01640 0.00996 0.00875 0.01571 0.27397 0.48963 0.08484 -0.00913 0.00942 0.00768 0.00381 0.27254 0.46143 0.10113 -0.00309 0.00498 0.01386 0.00358 0.27381 0.48509 0.06640 0.00458 0.00739 0.00516 0.00870 1.10438 0.88487 0.21059 0.22321 0.20077 0.73955 0.50317 0.52612 0.48618 0.48109 0.29135 0.33932 0.23510 -0.05489 0.00845 -0.00921 -0.00838 0.01480 0.01703 0.01173 0.00603 0.01874 0.27304 0.46251 0.10642 -0.01727 0.00523 0.01349 0.00373 0.27413 0.48908 0.08231 -0.01480 0.00872 0.00836 0.00367 0.27393 0.48193 0.06837 0.00555 0.00659 0.00551 0.00918 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 38 39 40 41 H C C C C H C H C H B H C C C H H H H H H C C C H H H H H H H H N C H H H C H H H 0.192537 -0.460203 -0.485980 -0.501965 0.737406 0.144542 0.358309 0.182570 -0.823476 0.184330 -0.649031 0.087541 -0.010236 -0.658210 -0.613459 0.122370 0.147609 0.125504 0.127736 0.121096 0.154950 0.087827 -0.590114 -0.620455 0.146226 0.124749 0.140893 0.118946 0.162082 0.128337 0.126871 0.083158 0.222253 -0.269248 0.139776 0.145558 0.148864 -0.229996 0.152861 0.148531 0.148944 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.260761 -0.258453 -0.252159 -0.226312 -0.221894 0.074400 0.081809 0.082998 0.087095 0.095406 1.283445 1.165929 1.197264 1.272405 1.618568 0.104656 0.103371 0.109075 0.114819 0.105587 6.251123506706D+02 -21.5148 -9.9957 1.1279 23.7502 -211.7656 -148.2525 -122.6112 -48.6777 4.3658 2.8285 -50.8892 12.6239 38.2653 -48.6777 4.3658 2.8285 -1929.4005 -699.0362 73.3070 -665.8535 -430.0818 38.6276 -525.1659 -218.4088 24.2714 8.2321 -16458.9701 -5143.6799 -1593.7104 -3779.0918 308.8880 -3219.1928 183.2527 281.0687 214.5631 -4040.9309 -2791.1696 -1114.7749 83.1481 59.3199 -980.8571 0 -628.1984237 6.786E-9 9.476E-6 -37.834856,9.3855791,28.4492769,-36.1906937,3.2458922,2.1029351 C01 [X(C14H25B1N1)] -0.3163374 -0.8616546 0.1167123 -0.000000040 -0.000007975 -0.000018093 0.000000375 -0.000007001 -0.000015700 0.000000577 -0.000004015 -0.000008288 0.000002627 -0.000006548 -0.000021977 0.000000989 0.000000575 -0.000005231 -0.000001647 -0.000002827 -0.000003348 0.000003902 -0.000004553 -0.000018641 0.000003583 -0.000008857 -0.000027983 0.000002903 -0.000002387 -0.000010274 0.000005418 -0.000005152 -0.000023133 -0.000000677 0.000000397 0.000005294 0.000000026 0.000001064 0.000006664 0.000002594 0.000007920 0.000007979 0.000008962 0.000014873 0.000004355 0.000001311 0.000007119 0.000006321 0.000008936 0.000015680 0.000004854 0.000006513 0.000014023 -0.000004288 0.000010880 0.000019435 0.000004091 -0.000000556 0.000005098 0.000010491 0.000006045 0.000015589 0.000010491 0.000004876 0.000005172 0.000000697 -0.000006488 -0.000005687 0.000009679 -0.000010164 -0.000012450 0.000007254 -0.000008315 -0.000003673 0.000018999 -0.000009856 -0.000011378 0.000009474 -0.000014469 -0.000016170 0.000011356 -0.000009914 -0.000014727 0.000001051 -0.000012070 -0.000006588 0.000022576 -0.000007604 -0.000000968 0.000020904 -0.000005874 0.000002042 0.000020290 0.000002094 0.000010969 0.000013790 -0.000008065 -0.000006775 0.000008327 0.000001734 -0.000001994 -0.000009227 -0.000001521 -0.000004993 -0.000006021 0.000000083 -0.000004830 -0.000005373 -0.000003425 -0.000001407 0.000001050 -0.000004930 -0.000011003 -0.000007556 0.000005593 0.000007010 -0.000004857 0.000005671 0.000008476 0.000000262 0.000008480 0.000007240 -0.000007173 0.000011443 0.000009274 -0.000009084 192.96749999999997 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3859,.9502,.0176;1.4321,.6561,.0259;2.4271,1.6186,-.0835;1.7855,-.6825,.1528;3.8092,1.3366,-.0894;2.1184,2.6558,-.1659;3.1345,-1.0051,.1865;1.0296,-1.4572,.2387;4.1324,-.0277,.0815;3.4521,-2.0358,.3101;4.8389,2.6075,-.301;6.0132,2.2519,-.1642;4.7277,3.232,-1.8409;5.0149,2.1964,-2.933;3.4234,3.9639,-2.1871;6.0144,1.7663,-2.8194;4.2987,1.3664,-2.8813;4.9489,2.6256,-3.9447;3.16,4.7107,-1.4293;3.4905,4.483,-3.155;2.5836,3.2633,-2.2616;4.5543,3.7567,.8559;4.7414,3.2058,2.2737;5.4358,4.9974,.679;5.7756,2.8679,2.4196;4.5291,3.957,3.0496;4.0914,2.3431,2.4544;5.2909,5.7333,1.4846;6.4964,4.7136,.6789;5.2378,5.506,-.2701;5.5301,3.9837,-1.9074;3.5079,4.0993,.7857;5.4729,-.5566,.2063;6.176,-.1662,1.4139;7.0356,-.8332,1.5583;6.5369,.8713,1.3916;5.5117,-.2804,2.2748;6.3071,-.503,-.9782;6.7439,.4882,-1.1582;7.1232,-1.2303,-.8745;5.7153,-.7796,-1.8541; Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_iPr-H- restart3 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:14,15,23,24,34,38,2,4,3,7,13,22,5,9,11,33/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4/rA:41nHC3C3C3C3HC3HC3HB4HCCCHHHHHHCCCHHHHHHHHNCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s11;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;s9;s33;s34;s34;s34;s33;s38;s38;s38;/rC:.3859,.9502,.0176;1.4321,.6561,.0259;2.4271,1.6186,-.0835;1.7855,-.6825,.1528;3.8092,1.3366,-.0894;2.1184,2.6558,-.1659;3.1345,-1.0051,.1865;1.0296,-1.4572,.2387;4.1324,-.0277,.0815;3.4521,-2.0358,.3101;4.8389,2.6075,-.301;6.0132,2.2519,-.1642;4.7277,3.232,-1.8409;5.0149,2.1964,-2.933;3.4234,3.9639,-2.1871;6.0144,1.7663,-2.8194;4.2987,1.3664,-2.8813;4.9489,2.6256,-3.9447;3.16,4.7107,-1.4293;3.4905,4.483,-3.155;2.5836,3.2633,-2.2616;4.5543,3.7567,.8559;4.7414,3.2058,2.2737;5.4358,4.9974,.679;5.7756,2.8679,2.4196;4.5291,3.957,3.0496;4.0914,2.3431,2.4544;5.2909,5.7333,1.4846;6.4964,4.7136,.6789;5.2378,5.506,-.2701;5.5301,3.9837,-1.9074;3.5079,4.0993,.7857;5.4729,-.5566,.2063;6.176,-.1662,1.4139;7.0356,-.8332,1.5583;6.5369,.8713,1.3916;5.5117,-.2804,2.2748;6.3071,-.503,-.9782;6.7439,.4882,-1.1582;7.1232,-1.2303,-.8745;5.7153,-.7796,-1.8541; Me_iPr-H- restart3 Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 33 33 34 34 34 38 38 38 2 3 4 5 6 7 8 9 11 9 10 33 12 13 22 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 34 38 35 36 37 39 40 41 1.0868 1.3887 1.3903 1.4106 1.0853 1.3874 1.0858 1.4125 1.6493 1.4008 1.0856 1.4464 1.2346 1.6654 1.6553 1.5322 1.5352 1.1016 1.094 1.0975 1.101 1.0961 1.1003 1.0962 1.5325 1.5322 1.1033 1.0978 1.1007 1.0951 1.1007 1.0979 1.0949 1.4509 1.4497 1.0975 1.0987 1.0933 1.0981 1.0981 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 11 11 11 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 9 9 34 33 33 33 35 35 36 33 33 33 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 33 33 12 13 22 13 22 22 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 34 38 38 35 36 37 36 37 37 39 40 41 40 41 41 120.1033 120.3988 119.4971 124.3206 117.6799 117.9991 118.2447 121.1458 120.6033 114.6311 117.2718 128.0956 121.9145 120.5294 117.5511 121.3337 125.1442 113.4961 110.9607 111.4604 109.7523 105.9002 106.6214 111.9885 113.1465 116.3645 105.2533 108.7086 106.3604 106.2507 111.2815 110.8052 112.3507 107.1038 107.6627 107.3949 111.909 111.8114 111.1901 107.5404 107.3551 106.7632 112.0885 112.4924 109.5234 109.1263 106.6346 106.6683 110.4034 112.5343 111.303 107.3477 107.1468 107.8688 112.4044 110.2693 111.854 107.4635 107.4571 107.1418 114.9965 116.7004 113.0306 109.0012 113.347 109.438 108.6205 107.9903 108.3072 113.34 109.0309 109.5091 108.5199 108.2106 108.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 5 5 12 12 12 22 22 22 5 5 5 12 12 12 13 13 13 11 11 11 15 15 15 31 31 31 11 11 11 14 14 14 31 31 31 11 11 11 24 24 24 32 32 32 11 11 11 23 23 23 32 32 32 9 9 9 38 38 38 9 9 9 34 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 33 33 33 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 33 33 33 33 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 34 34 34 34 34 34 38 38 38 38 38 38 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 33 7 33 12 13 22 12 13 22 5 33 5 33 34 38 34 38 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 39 40 41 39 40 41 -179.6651 0.5854 0.6655 -179.084 -178.6679 0.4278 1.0005 -179.9038 -2.4506 177.1382 177.2981 -3.1131 -0.7345 178.4306 -179.8353 -0.6702 2.6607 -175.361 -176.8749 5.1034 173.8112 -68.4252 56.229 -6.6637 111.0999 -124.246 -1.2031 177.033 179.608 -2.1559 66.842 -69.0204 -111.3154 112.8221 -57.7902 69.1665 -173.5182 62.9836 -170.0597 -52.7444 178.8186 -54.2246 63.0907 59.2014 -177.3799 -58.9424 -61.0542 62.3645 -179.198 -176.4506 -53.0319 65.4056 -58.5463 60.5084 -179.3581 170.5591 -70.3862 49.7473 56.5215 175.5762 -64.2903 50.0833 170.803 -69.9659 179.2099 -60.0704 59.1606 -66.6807 54.039 173.2701 61.539 -178.5431 -57.3209 -63.7516 56.1663 177.3885 -178.6153 -58.6974 62.5248 -176.4052 -56.5192 62.6006 -51.3495 68.5365 -172.3438 63.4925 -176.6215 -57.5018 163.5284 -75.3771 45.629 -59.004 62.0905 -176.9034 79.2153 -159.8018 -41.7134 -57.4847 63.4982 -178.4134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00257 0.00274 0.00334 0.00359 0.00374 0.00540 0.00627 0.00786 0.01100 0.01405 0.01711 0.01784 0.02190 0.02262 0.02489 0.02695 0.02958 0.03078 0.03249 0.03425 0.03609 0.04000 0.04010 0.04068 0.04340 0.04464 0.04522 0.04562 0.04584 0.04607 0.04638 0.04726 0.04879 0.05186 0.05439 0.06144 0.06172 0.06256 0.06328 0.07062 0.10574 0.11332 0.11424 0.11541 0.11724 0.11844 0.11990 0.12120 0.12389 0.12520 0.12889 0.12960 0.13187 0.13682 0.13931 0.14222 0.14623 0.14849 0.15028 0.15206 0.15841 0.16308 0.16568 0.16787 0.16992 0.17382 0.17571 0.17707 0.18217 0.18785 0.19300 0.19854 0.19911 0.20243 0.21222 0.23884 0.24924 0.25403 0.26731 0.27939 0.28716 0.29513 0.29746 0.31466 0.31606 0.31850 0.31912 0.31994 0.32139 0.32202 0.32428 0.32592 0.32682 0.32826 0.32996 0.33043 0.33121 0.33648 0.33821 0.33862 0.33950 0.34125 0.34237 0.34487 0.35516 0.35607 0.36050 0.36616 0.37882 0.38168 0.39115 0.42097 0.46737 0.47176 0.50695 0.67321 Angle between quadratic step and forces= 72.88 degrees. 1 2 0.00038247 0.00000008 0.00000007 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 R40 R41 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 2.05376 2.62433 2.62726 2.66558 2.05099 2.62178 2.05182 2.66921 3.11668 2.64705 2.05150 2.73332 2.33299 3.14713 3.12806 2.89547 2.90105 2.08168 2.06736 2.07405 2.08063 2.07130 2.07929 2.07160 2.89606 2.89550 2.08499 2.07445 2.07995 2.06946 2.08004 2.07475 2.06897 2.74186 2.73955 2.07405 2.07633 2.06612 2.07510 2.07505 2.06485 2.09620 2.10136 2.08562 2.16980 2.05390 2.05947 2.06376 2.11439 2.10492 2.00069 2.04678 2.23569 2.12781 2.10364 2.05165 2.11767 2.18418 1.98088 1.93663 1.94535 1.91554 1.84831 1.86089 1.95457 1.97478 2.03094 1.83702 1.89732 1.85634 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6.099241 6.499670 4.767202 5.970273 2.086529 3.356836 3.659338 3.732959 4.163902 1.092673 1.774737 1.773456 0.000000 0.5938353 0.4142746 0.3866681 1 -628.198423690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.83D-14 1.00D-09 XBig12= 9.94D+01 2.69D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.83D-14 1.00D-09 XBig12= 8.47D+00 3.83D-01. 123 vectors produced by pass 2 Test12= 2.83D-14 1.00D-09 XBig12= 1.99D-01 5.21D-02. 123 vectors produced by pass 3 Test12= 2.83D-14 1.00D-09 XBig12= 1.90D-03 8.81D-03. 123 vectors produced by pass 4 Test12= 2.83D-14 1.00D-09 XBig12= 1.85D-05 5.99D-04. 123 vectors produced by pass 5 Test12= 2.83D-14 1.00D-09 XBig12= 1.34D-07 2.71D-05. 122 vectors produced by pass 6 Test12= 2.83D-14 1.00D-09 XBig12= 8.20D-10 1.92D-06. 40 vectors produced by pass 7 Test12= 2.83D-14 1.00D-09 XBig12= 4.76D-12 1.64D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.00D-09 XBig12= 2.75D-14 1.49D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.00D-09 XBig12= 1.51D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 904 with 126 vectors. Isotropic polarizability for W= 0.000000 230.39 Bohr**3. 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0.00458 0.00739 0.00516 0.00870 1.10438 0.88487 0.21059 0.22321 0.20077 0.73955 0.50317 0.52612 0.48618 0.48109 0.29135 0.33932 0.23510 -0.05489 0.00845 -0.00921 -0.00838 0.01480 0.01703 0.01173 0.00603 0.01874 0.27304 0.46251 0.10642 -0.01727 0.00523 0.01349 0.00373 0.27413 0.48908 0.08231 -0.01480 0.00872 0.00836 0.00367 0.27393 0.48193 0.06837 0.00555 0.00659 0.00551 0.00918 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 38 39 40 41 H C C C C H C H C H B H C C C H H H H H H C C C H H H H H H H H N C H H H C H H H 0.192537 -0.460203 -0.485980 -0.501965 0.737406 0.144542 0.358309 0.182570 -0.823476 0.184330 -0.649031 0.087541 -0.010236 -0.658210 -0.613459 0.122370 0.147609 0.125504 0.127736 0.121096 0.154950 0.087827 -0.590114 -0.620455 0.146226 0.124749 0.140893 0.118946 0.162082 0.128337 0.126871 0.083158 0.222253 -0.269248 0.139776 0.145558 0.148864 -0.229996 0.152861 0.148531 0.148944 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 13 14 15 22 23 24 33 34 38 C C C C C C B C C C C C C N C C -0.267667 -0.341439 -0.319395 0.737406 0.542639 -0.823476 -0.561490 0.116634 -0.262727 -0.209677 0.170985 -0.178246 -0.211090 0.222253 0.164950 0.220340 -1.00000 240.536 6.560 248.994 1.474 -6.454 201.627 230.906 1.525 226.922 0.151 -4.781 185.991 -39.3624 -17.7310 -0.0004 -0.0003 0.0004 14.6252 52.3385 61.8375 70.4972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8105 61.1421 67.4036 93.3324 110.0803 132.6243 143.4521 152.7142 198.9915 214.8037 231.0875 232.3189 242.7282 264.5794 277.5200 285.9586 290.1744 308.3977 319.2924 342.5495 368.8659 404.5116 406.5142 430.7374 444.3814 506.2102 539.8418 551.9463 600.3095 632.3615 718.8710 754.2526 766.2109 808.3095 813.0727 835.3055 899.7599 916.0728 923.2868 925.9876 933.0891 974.5307 978.0724 981.1218 990.1436 1007.6315 1013.7338 1016.0559 1070.1245 1077.8489 1086.7366 1103.3268 1114.5469 1125.2010 1139.0358 1158.9114 1168.5915 1173.1423 1180.6711 1182.9092 1184.7804 1191.9669 1262.9702 1269.0263 1274.9985 1286.1903 1297.7783 1346.1007 1355.0899 1359.7916 1382.4909 1392.3536 1398.6764 1404.4690 1436.4515 1456.3828 1472.2077 1472.8270 1480.5817 1481.8241 1485.3624 1488.4645 1495.0131 1496.8025 1499.3591 1502.7729 1506.5460 1510.6067 1517.8683 1531.8647 1618.6174 1649.5265 2330.3376 2957.5476 2967.0658 2977.8388 2978.6940 2984.0922 2989.5179 2991.4140 3000.1051 3040.2179 3041.5526 3044.5230 3047.0872 3050.4682 3052.9351 3081.6355 3082.7813 3086.8355 3097.8286 3101.5794 3112.8859 3154.3859 3173.2255 3189.2775 3196.4549 2.5151 2.9918 3.0495 2.4712 2.9955 2.6794 2.9838 3.3009 1.7958 1.3886 1.9193 1.9907 1.1275 1.6820 1.2817 1.6311 1.4890 1.3716 1.9187 2.6186 3.2776 2.3900 2.1531 2.8032 2.5962 3.6260 3.9776 3.2371 3.1093 4.5653 3.3931 2.0818 2.5193 2.5704 2.9609 2.4176 1.5596 1.7124 1.4633 1.2387 1.7211 1.3762 1.3911 1.3686 3.1468 1.2949 1.4724 1.3641 2.6879 1.9304 1.4484 1.9611 1.2987 1.6230 1.6483 1.8294 1.3130 1.9461 1.6341 1.4090 2.0134 1.7897 1.5552 4.2524 1.7705 1.8631 2.9317 1.2968 1.2490 2.9362 1.2624 1.2678 1.2342 1.2321 1.1584 1.5952 1.2791 1.1391 1.0493 1.0509 1.0792 1.0487 1.0520 1.1607 1.2176 1.4121 1.0717 1.0784 1.0476 1.1110 5.8390 5.9106 1.0783 1.0776 1.0766 1.0463 1.0446 1.0454 1.0493 1.0355 1.0365 1.0939 1.0941 1.0952 1.0996 1.0885 1.0993 1.1004 1.0990 1.0956 1.0954 1.0994 1.0979 1.0844 1.0901 1.0910 1.0959 0.0026 0.0066 0.0082 0.0127 0.0214 0.0278 0.0362 0.0454 0.0419 0.0377 0.0604 0.0633 0.0391 0.0694 0.0582 0.0786 0.0739 0.0769 0.1152 0.1810 0.2628 0.2304 0.2096 0.3064 0.3021 0.5474 0.6830 0.5810 0.6602 1.0756 1.0331 0.6978 0.8714 0.9895 1.1533 0.9939 0.7439 0.8466 0.7350 0.6258 0.8829 0.7701 0.7841 0.7762 1.8177 0.7746 0.8915 0.8297 1.8136 1.3213 1.0079 1.4066 0.9505 1.2107 1.2600 1.4477 1.0564 1.5781 1.3421 1.1616 1.6652 1.4981 1.4616 4.0348 1.6958 1.8159 2.9092 1.3845 1.3513 3.1988 1.4216 1.4481 1.4225 1.4320 1.4083 1.9935 1.6334 1.4558 1.3552 1.3596 1.4029 1.3689 1.3853 1.5322 1.6128 1.8788 1.4331 1.4498 1.4221 1.5360 9.0131 9.4755 3.4502 5.5534 5.5844 5.4667 5.4609 5.4850 5.5251 5.4593 5.4967 5.9569 5.9633 5.9814 6.0151 5.9677 6.0366 6.1571 6.1536 6.1508 6.1935 6.2310 6.2679 6.3572 6.4674 6.5382 6.5974 0.1102 0.0233 0.3032 0.1529 1.3207 0.3518 0.5847 0.3525 10.7561 0.0434 0.2034 0.3785 0.1862 5.3721 0.9457 0.6012 0.4084 0.2409 0.1522 0.5629 1.3730 1.7424 0.6642 0.6192 1.0234 8.6349 6.5795 5.6795 9.8019 4.4806 3.9385 50.6309 26.4961 4.1144 3.7052 0.8361 3.3945 2.1307 2.2387 3.2212 5.8291 4.9820 0.2178 0.2606 13.5818 6.6560 21.4787 7.9955 32.0629 8.7716 6.0525 12.3122 7.2316 29.2544 9.9157 17.1534 8.4271 43.3696 20.8292 0.1210 0.6867 3.6627 3.3534 29.7878 15.4539 20.9082 11.2949 2.3807 0.8237 28.4829 4.8039 6.2379 5.8106 5.8187 0.0422 13.4134 12.5704 6.9872 1.0133 2.6213 4.7811 4.8643 6.9456 23.3550 5.7462 7.1558 10.2849 5.5323 1.3379 23.0693 1.6566 8.6683 369.5910 58.7864 124.1709 106.6149 71.1965 182.3592 169.4551 122.7929 152.2367 63.9725 101.2976 187.3835 7.4578 110.8085 5.0732 65.5694 71.9310 67.6681 53.5772 50.0930 42.5526 6.1549 36.7376 63.3750 33.8075 -0.01 0.00 -0.04 -0.01 -0.00 -0.01 -0.00 -0.02 -0.07 -0.02 0.00 0.08 -0.01 -0.02 -0.04 0.00 -0.02 -0.14 -0.02 -0.00 0.10 -0.02 0.02 0.14 -0.02 -0.01 0.04 -0.03 0.00 0.17 -0.00 -0.01 -0.03 -0.00 -0.02 -0.05 0.01 0.07 0.01 0.16 0.16 -0.05 -0.02 -0.01 -0.02 0.18 0.23 -0.00 0.21 0.11 -0.15 0.20 0.23 -0.02 -0.15 -0.11 0.04 0.01 0.10 0.04 0.05 -0.08 -0.16 -0.01 -0.05 0.01 0.08 -0.07 -0.01 -0.09 0.01 -0.01 0.12 0.04 -0.04 0.02 -0.11 0.01 0.17 -0.14 -0.02 -0.00 -0.08 0.09 -0.08 0.06 -0.19 -0.26 0.09 0.07 -0.03 0.13 0.10 -0.03 -0.11 0.06 -0.02 -0.02 0.04 0.04 0.06 -0.02 0.03 0.05 -0.01 0.05 0.05 -0.10 0.07 0.13 0.02 -0.08 -0.10 -0.01 -0.15 -0.10 -0.15 -0.03 -0.04 0.03 -0.12 -0.25 0.06 0.00 0.06 0.16 -0.00 0.05 0.11 0.01 0.03 0.06 -0.02 0.04 0.10 0.00 0.01 0.01 0.02 0.04 0.08 -0.02 0.02 0.02 -0.02 0.05 0.14 -0.01 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 0.00 0.03 0.07 0.04 -0.02 0.01 0.20 -0.01 0.04 -0.02 -0.16 -0.07 0.24 0.12 0.08 0.30 -0.10 0.05 0.16 -0.05 0.03 -0.14 -0.18 -0.09 -0.02 -0.17 -0.08 0.06 -0.26 -0.11 -0.04 0.03 -0.00 -0.09 0.03 0.00 -0.04 0.03 0.02 -0.11 -0.04 0.01 -0.04 0.05 -0.00 -0.15 0.07 0.01 -0.08 0.04 0.01 -0.04 0.03 0.07 -0.00 0.02 0.01 -0.03 0.06 0.03 -0.04 0.03 -0.04 -0.01 -0.01 -0.10 -0.00 -0.14 -0.07 0.02 -0.13 -0.16 -0.04 -0.12 0.05 0.01 -0.27 -0.07 -0.00 0.11 -0.09 0.05 0.12 0.06 -0.04 0.05 -0.20 -0.01 0.28 -0.14 0.00 -0.03 0.02 0.01 -0.02 0.03 -0.00 -0.03 -0.08 0.02 -0.01 0.17 0.00 -0.02 -0.06 -0.01 -0.04 -0.17 0.02 0.00 0.16 0.02 -0.00 0.28 0.01 -0.01 0.03 0.03 0.01 0.24 -0.01 -0.01 -0.05 -0.01 -0.00 -0.00 0.05 0.03 -0.04 -0.06 0.03 -0.07 0.12 0.17 -0.03 -0.11 -0.11 -0.07 -0.17 0.12 -0.12 0.02 0.07 -0.06 0.23 0.22 -0.04 0.16 0.14 -0.04 0.04 0.27 0.01 -0.05 -0.03 -0.04 -0.17 -0.05 -0.03 0.01 -0.06 0.05 -0.20 -0.12 0.02 -0.17 -0.04 -0.04 -0.24 -0.01 -0.06 -0.07 -0.04 0.02 0.00 -0.11 0.20 0.16 -0.08 0.02 0.12 -0.05 -0.03 -0.04 0.01 -0.11 0.02 0.00 -0.01 0.04 -0.06 -0.01 0.06 -0.04 -0.07 0.01 -0.04 0.05 0.06 -0.13 0.00 -0.00 0.06 -0.02 0.02 0.06 0.03 -0.01 0.03 -0.08 -0.02 0.12 -0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 -0.01 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