Gaussian 16 GINC-IRENE3547 ZOUBRITL Me_Ph-H+ DZ ES64L-G16RevC.01 14-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) 265.03169999999983 1 1 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:43nC3C3C3C3C3C3HHHHN4BC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s11;s14;s15;s18;s23;s26;s22;/rC:-.7204,1.1282,.8932;.664,1.0572,.8356;1.4473,2.138,.406;.7496,3.2997,.0572;-.6283,3.4085,.1346;-1.3678,2.3073,.548;-1.2943,.2689,1.2186;1.1653,.1399,1.1254;-1.1391,4.329,-.1226;-2.4472,2.3789,.6042;1.522,4.4925,-.3684;3.0069,1.9066,.2494;3.7606,1.0109,1.2806;4.6535,.0043,.8437;3.5959,1.2058,2.6719;5.3086,-.7919,1.7779;4.2957,.4101,3.5726;5.1449,-.6069,3.1473;5.9764,-1.5738,1.4278;4.1795,.5903,4.6374;3.7254,2.6008,-.9713;3.2529,2.4106,-2.2929;4.84,3.4433,-.7631;3.8752,3.0654,-3.3489;5.4103,4.1112,-1.8463;4.9466,3.9341,-3.1458;3.5194,2.8928,-4.3607;6.2538,4.7726,-1.6721;1.0812,5.0738,-1.6713;.1056,5.5389,-1.5507;1.8155,5.8197,-1.972;1.0355,4.2771,-2.4097;1.5924,5.5321,.7017;2.3005,6.3,.3938;.6023,5.9628,.8387;1.919,5.0614,1.6263;2.4795,4.1454,-.5387;4.8484,-.1793,-.1922;2.9802,1.9827,3.0749;5.6489,-1.2357,3.8512;5.2746,3.5776,.2054;5.4159,4.425,-3.9726;2.4416,1.7486,-2.513; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Ph-H+.log NProcShared=64 Mem=60GB Chk=Me_Ph-H+_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_Ph-H+ 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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3874 1.3888 1.0834 1.4023 1.0848 1.3993 1.5844 1.3844 1.4834 1.3894 1.0837 1.0831 1.4932 1.4937 1.0326 1.5601 1.5774 1.4147 1.4145 1.3914 1.07 1.3908 1.07 1.3915 1.0862 1.3915 1.0863 1.07 1.4163 1.4126 1.3896 1.07 1.3945 1.07 1.3942 1.0864 1.391 1.086 1.07 1.0875 1.0891 1.0872 1.089 1.0884 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.8891 120.0312 120.0755 122.0493 119.5625 118.3876 115.9589 117.8769 125.9744 123.2042 118.6489 118.1057 118.9549 121.5083 119.5365 119.9177 120.5125 119.5687 114.1809 112.2524 105.0621 111.6004 105.111 107.9598 119.6099 117.4237 122.9649 120.6202 120.9819 118.3785 119.8027 122.4176 117.779 119.9703 122.5145 117.4514 121.9564 119.0088 119.031 121.8254 119.0858 119.0883 118.0182 120.9203 121.0578 120.7353 120.5191 118.7369 119.7627 121.8697 118.341 119.5947 121.9202 118.4798 121.8057 119.0904 119.1035 121.8944 118.9934 119.0998 118.1351 120.6881 121.1496 109.5451 107.9647 108.6499 110.028 110.555 110.0441 108.5916 108.8232 108.779 110.3721 110.5093 109.7214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 42 -1.5121 178.7851 179.2343 -0.4685 0.5729 -179.0369 179.8262 0.2164 0.8992 -174.3962 -179.3946 5.31 0.6444 178.2633 175.5046 -6.8765 -37.9263 141.6576 147.3019 -33.1141 -1.5442 178.678 -179.1752 1.0469 127.8713 -103.8322 13.2407 -54.3873 73.9091 -169.0179 0.9013 -179.4853 -179.3164 0.2971 70.1455 -170.0426 -50.721 -58.4814 61.3305 -179.3479 -175.2527 -55.4409 63.8808 170.8096 -69.0117 50.491 -59.5469 60.6318 -179.8654 55.4825 175.6612 -64.8361 132.3525 -49.2734 -47.2073 131.1668 -53.6781 125.2344 125.8907 -55.1967 -179.4861 0.2151 2.0983 -178.2006 -178.8989 -1.8784 -0.4892 176.5313 -1.904 178.806 178.3812 -0.9088 -1.4115 178.3186 -178.5804 1.1497 0.0289 179.3478 179.3188 -1.3624 1.6458 -177.6721 -178.0844 2.5978 177.9703 -3.9374 -0.9613 177.131 -176.1218 4.7318 2.8122 -176.3342 -1.2507 178.5183 -179.41 0.3591 -2.564 178.7292 176.6118 -2.0951 1.5575 179.6796 -178.2115 -0.0894 0.374 -177.7389 179.0795 0.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00363 0.00552 0.00701 0.00917 0.01443 0.01511 0.01690 0.01781 0.01910 0.01963 0.02043 0.02079 0.02101 0.02123 0.02157 0.02168 0.02179 0.02186 0.02193 0.02195 0.02201 0.02205 0.02208 0.02219 0.02221 0.02237 0.02246 0.02300 0.02358 0.02459 0.02681 0.03608 0.03789 0.05108 0.05783 0.05932 0.05995 0.06044 0.06146 0.06552 0.14288 0.15750 0.15906 0.15921 0.15963 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16018 0.16026 0.16044 0.16136 0.16176 0.16219 0.16372 0.16462 0.18714 0.18831 0.19952 0.21847 0.21973 0.22002 0.22041 0.22563 0.23021 0.23529 0.23819 0.23993 0.24780 0.25086 0.25302 0.26152 0.27499 0.28802 0.30581 0.32827 0.33857 0.34672 0.34939 0.34983 0.35068 0.35110 0.35155 0.35205 0.35237 0.35253 0.35272 0.35424 0.35476 0.35596 0.35622 0.35933 0.37196 0.37230 0.37233 0.37261 0.37320 0.37664 0.40258 0.41053 0.41673 0.41857 0.42190 0.42840 0.44558 0.44659 0.45083 0.45640 0.45967 0.46102 0.46649 0.47048 0.47090 0.47176 0.47495 0.48128 0.53182 0.69610 -1.79279999e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.62787 2.62774 2.04924 2.65547 2.05086 2.65037 2.99218 2.62106 2.80595 2.63009 2.04970 2.04889 2.82295 2.82537 1.94916 2.92890 2.96674 2.66289 2.66304 2.62554 2.05235 2.62541 2.05312 2.63373 2.05041 2.63375 2.05057 2.05130 2.66714 2.66180 2.62743 2.05588 2.62887 2.05254 2.63474 2.05037 2.63277 2.05032 2.05079 2.05633 2.05850 2.05713 2.06038 2.05841 2.05860 2.09362 2.09315 2.09630 2.12986 2.08277 2.07054 2.02087 2.08012 2.18201 2.15419 2.05922 2.06824 2.07310 2.12396 2.08612 2.09381 2.10305 2.08632 1.99327 1.95548 1.83142 1.96334 1.83817 1.86832 2.08904 2.07163 2.12238 2.11328 2.11870 2.05119 2.11768 2.08514 2.08019 2.11857 2.08689 2.07766 2.09122 2.09604 2.09592 2.09034 2.09691 2.09592 2.09710 2.09330 2.09278 2.10916 2.12210 2.05184 2.11774 2.08292 2.08231 2.11612 2.08242 2.08464 2.09071 2.09609 2.09638 2.09340 2.09411 2.09565 2.09627 2.09361 2.09330 1.91727 1.88841 1.89173 1.91452 1.92750 1.92387 1.89782 1.89938 1.89038 1.92985 1.92820 1.91743 -0.03222 3.11540 3.12620 -0.00938 0.01983 -3.11732 -3.13862 0.00742 0.00748 -3.11412 -3.14009 0.02150 0.03053 3.11155 -3.13238 -0.05136 -0.76987 2.38934 2.39370 -0.73027 -0.04274 3.09530 -3.12347 0.01458 2.33393 -1.69112 0.33003 -0.86519 1.39295 -2.86908 0.01624 -3.12975 -3.12188 0.01531 1.22691 -2.96668 -0.88052 -1.02728 1.06231 -3.13472 -3.05635 -0.96676 1.11941 3.01237 -1.16754 0.91639 -0.99719 1.10609 -3.09317 1.01373 3.11701 -1.08225 2.71487 -0.43161 -0.44487 2.69184 -0.64724 2.47941 2.51232 -0.64422 -3.13844 -0.01720 0.00786 3.12910 -3.12436 0.00441 0.01251 3.14128 -0.01921 3.12443 -3.14051 0.00313 -0.02133 3.12734 3.13302 -0.00150 0.01028 -3.13323 -3.13335 0.00633 0.00971 -3.12997 -3.13896 0.00455 -3.14006 -0.02059 0.01589 3.13536 -3.12211 0.01505 0.00502 -3.14101 -0.02391 3.11631 3.13980 -0.00316 -0.01775 3.13152 3.12829 -0.00563 0.01082 -3.13338 -3.12940 0.00958 0.00974 -3.12924 -3.13953 0.00467 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00009 -0.00008 0.00001 0.00002 0.00001 0.00010 -0.00010 -0.00001 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00003 -0.00008 -0.00000 -0.00007 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00008 -0.00003 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00001 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00007 -0.00006 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00004 -0.00009 0.00005 -0.00008 0.00001 -0.00010 0.00015 0.00004 -0.00013 -0.00021 -0.00027 -0.00035 -0.00005 -0.00010 0.00007 0.00002 0.00017 0.00022 0.00018 0.00006 0.00012 0.00008 0.00004 -0.00000 0.00008 0.00004 0.00026 0.00024 0.00026 0.00020 0.00018 0.00021 0.00021 0.00019 0.00022 -0.00036 -0.00034 -0.00037 -0.00028 -0.00026 -0.00029 -0.00029 -0.00027 -0.00030 -0.00004 -0.00007 0.00004 0.00001 0.00028 0.00039 0.00020 0.00031 -0.00009 -0.00009 -0.00006 -0.00007 0.00008 0.00007 0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00013 0.00007 0.00002 -0.00003 -0.00009 -0.00012 0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00006 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00005 0.00002 0.00002 2.62787 2.62774 2.04924 2.65547 2.05086 2.65035 2.99219 2.62107 2.80594 2.63009 2.04969 2.04889 2.82296 2.82537 1.94915 2.92891 2.96673 2.66290 2.66305 2.62554 2.05235 2.62541 2.05312 2.63373 2.05041 2.63374 2.05057 2.05129 2.66713 2.66182 2.62743 2.05588 2.62887 2.05253 2.63473 2.05037 2.63277 2.05032 2.05079 2.05633 2.05849 2.05713 2.06038 2.05841 2.05861 2.09363 2.09315 2.09629 2.12984 2.08278 2.07055 2.02088 2.08018 2.18194 2.15419 2.05917 2.06828 2.07308 2.12397 2.08612 2.09381 2.10305 2.08632 1.99333 1.95548 1.83136 1.96334 1.83817 1.86831 2.08899 2.07164 2.12242 2.11335 2.11863 2.05119 2.11768 2.08515 2.08019 2.11857 2.08689 2.07765 2.09123 2.09604 2.09591 2.09034 2.09690 2.09592 2.09710 2.09330 2.09279 2.10914 2.12212 2.05183 2.11774 2.08293 2.08230 2.11612 2.08242 2.08464 2.09073 2.09608 2.09638 2.09341 2.09410 2.09565 2.09626 2.09362 2.09331 1.91726 1.88841 1.89173 1.91451 1.92750 1.92389 1.89784 1.89935 1.89037 1.92988 1.92820 1.91742 -0.03227 3.11534 3.12618 -0.00940 0.01984 -3.11727 -3.13864 0.00744 0.00752 -3.11421 -3.14004 0.02142 0.03054 3.11145 -3.13223 -0.05132 -0.77000 2.38913 2.39343 -0.73063 -0.04279 3.09521 -3.12340 0.01460 2.33410 -1.69090 0.33022 -0.86513 1.39306 -2.86901 0.01628 -3.12975 -3.12180 0.01536 1.22717 -2.96645 -0.88026 -1.02708 1.06249 -3.13451 -3.05613 -0.96656 1.11962 3.01200 -1.16788 0.91601 -0.99747 1.10584 -3.09346 1.01343 3.11674 -1.08256 2.71483 -0.43168 -0.44483 2.69185 -0.64697 2.47979 2.51252 -0.64391 -3.13853 -0.01729 0.00779 3.12903 -3.12428 0.00448 0.01257 3.14133 -0.01917 3.12446 -3.14048 0.00316 -0.02134 3.12732 3.13302 -0.00150 0.01030 -3.13322 -3.13333 0.00634 0.00968 -3.12999 -3.13898 0.00454 -3.13993 -0.02052 0.01591 3.13532 -3.12220 0.01493 0.00503 -3.14103 -0.02393 3.11632 3.13984 -0.00310 -0.01779 3.13151 3.12826 -0.00562 0.01080 -3.13340 -3.12945 0.00954 0.00979 -3.12919 -3.13951 0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001593 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.819292e-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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3906 1.3905 1.0844 1.4052 1.0853 1.4025 1.5834 1.387 1.4848 1.3918 1.0847 1.0842 1.4938 1.4951 1.0314 1.5499 1.5699 1.4091 1.4092 1.3894 1.0861 1.3893 1.0865 1.3937 1.085 1.3937 1.0851 1.0855 1.4114 1.4086 1.3904 1.0879 1.3911 1.0862 1.3942 1.085 1.3932 1.085 1.0852 1.0882 1.0893 1.0886 1.0903 1.0893 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9554 119.9284 120.1092 122.0317 119.334 118.6333 115.787 119.1822 125.0198 123.4257 117.9847 118.5014 118.7797 121.6941 119.5259 119.9663 120.4961 119.537 114.206 112.0406 104.9326 112.4911 105.3196 107.0468 119.6932 118.6954 121.6034 121.0823 121.3924 117.5248 121.334 119.4697 119.1862 121.385 119.5698 119.0412 119.8183 120.0942 120.0874 119.7675 120.1439 120.0873 120.1552 119.9371 119.9076 120.8458 121.5874 117.5616 121.3378 119.3426 119.3077 121.2447 119.3138 119.4411 119.789 120.097 120.1139 119.943 119.9834 120.0721 120.1073 119.9552 119.9373 109.8513 108.1976 108.3884 109.6939 110.4379 110.2295 108.737 108.8263 108.3106 110.5724 110.4776 109.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 -1.8458 178.499 179.118 -0.5372 1.1361 -178.6094 -179.8295 0.425 0.4288 -178.4258 -179.9137 1.2317 1.7492 178.2787 -179.472 -2.9425 -44.1104 136.8991 137.149 -41.8416 -2.449 177.3478 -178.9616 0.8352 133.7241 -96.8943 18.9094 -49.5716 79.81 -164.3863 0.9307 -179.3213 -178.8705 0.8774 70.2969 -169.9783 -50.45 -58.859 60.8657 -179.606 -175.1158 -55.3911 64.1372 172.5959 -66.895 52.5051 -57.1348 63.3744 -177.2255 58.0822 178.5913 -62.0086 155.5506 -24.7294 -25.4891 154.2309 -37.0844 142.0595 143.9452 -36.9109 -179.8194 -0.9853 0.4501 179.2842 -179.0126 0.2526 0.717 179.9822 -1.1004 179.0165 -179.9378 0.1791 -1.2224 179.1832 179.5087 -0.0858 0.5892 -179.5207 -179.5277 0.3625 0.5562 -179.3339 -179.8491 0.2607 -179.9122 -1.18 0.9104 179.6426 -178.8835 0.8623 0.2874 -179.9667 -1.3701 178.5514 179.8972 -0.1813 -1.0169 179.4229 179.2376 -0.3227 0.62 -179.5296 -179.3015 0.5488 0.5581 -179.2923 -179.882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 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 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 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 1 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. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.03169999999983 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68310 0.75737 0.74378 0.55922 0.49218 0.19699 0.23881 0.39613 0.00273 0.00518 0.00407 0.01051 0.01220 1.99663 0.68349 0.75904 0.73941 0.54835 0.53010 0.20293 0.28641 0.38961 0.00309 0.00604 0.00337 0.01154 0.01188 1.99712 0.67132 0.78973 0.71636 0.56401 0.52963 0.14985 0.15901 0.37791 0.00333 0.00418 0.00597 0.00803 0.00988 1.99666 0.68016 0.73918 0.66521 0.63008 0.43495 0.15899 0.12753 0.40431 0.00394 0.00827 0.00683 0.01422 0.01822 1.99652 0.67911 0.74481 0.74606 0.58494 0.47063 0.16731 0.27427 0.40819 0.00329 0.00623 0.00338 0.01147 0.00965 1.99654 0.68411 0.75548 0.74404 0.55705 0.51121 0.29373 0.17638 0.38516 0.00346 0.00311 0.00602 0.01240 0.01014 0.52940 0.29008 0.00351 0.00566 0.00280 0.52824 0.29673 0.00316 0.00639 0.00266 0.52771 0.29991 0.00319 0.00638 0.00280 0.52938 0.28674 0.00772 0.00188 0.00245 1.99720 0.76672 0.86182 0.83081 0.82236 0.83578 0.46923 0.43617 0.42355 0.01016 0.00804 0.01173 0.00785 0.00945 1.99671 0.56883 0.62209 0.29791 0.52852 0.34023 0.14405 0.14906 0.16014 0.01034 0.01460 0.00848 0.01133 0.00751 1.99709 0.66862 0.70637 0.62129 0.74823 0.53356 0.19668 0.33687 0.14282 0.00821 0.00805 0.00545 0.00448 0.00505 1.99662 0.68286 0.69621 0.60634 0.74025 0.51903 0.25258 0.33812 0.28542 0.00926 0.01016 0.00470 0.00635 0.00555 1.99661 0.68215 0.69650 0.59596 0.75029 0.51731 0.30711 0.37623 0.19867 0.01012 0.00971 0.00758 0.00403 0.00465 1.99654 0.67939 0.70102 0.61722 0.74526 0.49510 0.30389 0.36782 0.18414 0.00993 0.00902 0.00682 0.00382 0.00479 1.99654 0.67917 0.70760 0.61633 0.73985 0.49389 0.24226 0.34886 0.26443 0.00921 0.00933 0.00473 0.00562 0.00550 1.99655 0.68473 0.70377 0.59852 0.74576 0.50567 0.25469 0.35939 0.23594 0.00802 0.01028 0.00700 0.00460 0.00529 0.53102 0.30754 0.00631 0.00354 0.00214 0.53121 0.30963 0.00275 0.00236 0.00690 1.99737 0.66180 0.71671 0.59933 0.75542 0.58678 0.19369 0.37764 0.16994 0.00783 0.00917 0.00453 0.00511 0.00541 1.99668 0.67581 0.71200 0.58418 0.74999 0.52787 0.30943 0.39311 0.18410 0.01085 0.00940 0.00747 0.00435 0.00400 1.99664 0.68124 0.70749 0.59007 0.74536 0.51465 0.22527 0.36222 0.28353 0.00886 0.01147 0.00449 0.00577 0.00534 1.99655 0.67985 0.72015 0.59581 0.74437 0.49600 0.23403 0.36417 0.25123 0.00888 0.01059 0.00445 0.00539 0.00522 1.99655 0.68011 0.71487 0.59733 0.74844 0.49826 0.29317 0.38452 0.17454 0.01032 0.00931 0.00644 0.00394 0.00445 1.99654 0.68383 0.71892 0.58283 0.74841 0.50683 0.23345 0.36955 0.24746 0.00829 0.01066 0.00599 0.00482 0.00526 0.53029 0.30208 0.00303 0.00237 0.00659 0.53020 0.30015 0.00679 0.00330 0.00189 1.99642 0.65950 0.73918 0.71537 0.63722 0.60157 0.34499 0.31192 0.21130 0.00747 0.00606 0.01229 0.00348 0.00986 0.52362 0.27152 0.00605 0.00332 0.00179 0.52306 0.26817 0.00418 0.00459 0.00225 0.52099 0.26870 0.00227 0.00396 0.00490 1.99645 0.66067 0.75613 0.69164 0.64027 0.60300 0.36878 0.28214 0.21511 0.00667 0.00619 0.01341 0.00383 0.00919 0.52304 0.26967 0.00430 0.00489 0.00180 0.52177 0.26880 0.00580 0.00284 0.00234 0.52226 0.26722 0.00296 0.00312 0.00494 0.48380 0.14585 0.01352 0.00631 0.00505 0.53033 0.31912 0.00273 0.00239 0.00713 0.53131 0.33098 0.00664 0.00343 0.00218 0.53130 0.30297 0.00344 0.00370 0.00478 0.52884 0.30984 0.00312 0.00238 0.00667 0.53044 0.29698 0.00320 0.00320 0.00553 0.52881 0.31323 0.00673 0.00348 0.00192 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 42 43 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.098835 -0.171878 0.013671 0.111468 -0.105868 -0.138803 0.168546 0.162824 0.160010 0.171842 -0.490885 0.140190 0.017234 -0.153451 -0.156918 -0.124771 -0.123314 -0.120205 0.149443 0.147155 -0.090724 -0.169274 -0.142399 -0.116686 -0.122228 -0.122851 0.155631 0.157664 -0.256645 0.193706 0.197763 0.199180 -0.253483 0.196296 0.198447 0.199496 0.345471 0.138294 0.125458 0.153805 0.149153 0.160640 0.145833 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.397986 -0.385717 -0.383041 -0.368330 -0.368006 -0.063314 -0.008599 -0.003351 0.011604 0.013843 1.159055 1.136796 1.136919 1.123539 1.118121 1.120600 1.353989 1.338687 1.321317 1.340998 8.482124403949D+02 8.7622 18.6773 -1.0005 20.6547 -77.7155 -30.9081 -103.4372 29.7976 -3.8358 -15.7683 -7.0286 39.7788 -32.7503 29.7976 -3.8358 -15.7683 -783.8992 -404.9529 -48.0140 -182.9520 -182.5217 -19.7509 -256.4036 -245.0741 -72.2541 -61.9125 -7679.5328 -3967.2227 -2429.9408 -1568.0775 -115.7692 -1250.0429 437.2741 -65.0709 441.0278 -2016.1273 -1636.1929 -1315.7614 -117.3286 -215.8587 -511.6781 0 -853.9650208 3.085E-9 1.099E-5 -5.2255605,29.5745778,-24.3490173,22.1537758,-2.8518484,-11.7233192 C01 [X(C20H21B1N1)] -1.6424581 2.7721973 -0.5551929 0.000000467 0.000015724 0.000021290 -0.000006094 0.000010207 0.000018673 -0.000003384 -0.000001041 0.000006393 0.000013573 0.000002403 0.000001943 -0.000004520 0.000011920 0.000014940 0.000002282 0.000018139 0.000018540 -0.000004288 0.000018831 0.000027397 -0.000005445 0.000009232 0.000016767 0.000006540 0.000007643 0.000013264 0.000002043 0.000019349 0.000025172 0.000001231 -0.000000707 0.000002158 -0.000003771 0.000011690 0.000001667 0.000004449 -0.000001780 -0.000003430 -0.000000976 -0.000007197 -0.000004007 -0.000000497 0.000009872 0.000003038 -0.000003031 -0.000001011 -0.000005577 0.000010564 0.000008648 0.000001291 0.000005347 0.000001672 0.000005543 -0.000004101 -0.000006995 -0.000005081 0.000012660 0.000014518 0.000004935 -0.000007762 -0.000007663 -0.000006539 -0.000015633 -0.000012334 -0.000000782 0.000005312 -0.000013346 -0.000009201 -0.000011351 -0.000019250 -0.000004297 -0.000009246 -0.000017457 -0.000017355 -0.000009582 -0.000019853 -0.000020344 -0.000020007 -0.000018700 -0.000004435 -0.000004131 -0.000021543 -0.000024194 0.000004326 0.000004025 -0.000011826 0.000006436 0.000006800 0.000000108 0.000003026 -0.000005369 -0.000008735 -0.000005051 -0.000002332 0.000003770 0.000011688 0.000011969 -0.000008769 0.000016051 0.000001568 -0.000011055 0.000017455 0.000009511 -0.000005671 0.000015032 0.000004902 -0.000002662 -0.000002594 -0.000002347 -0.000002655 -0.000008233 -0.000010869 -0.000002143 0.000011465 0.000010144 0.000006050 0.000005018 0.000006160 -0.000002593 0.000000985 -0.000009965 -0.000017775 -0.000015291 -0.000028099 -0.000017210 -0.000010964 -0.000007071 0.000003398 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:43nC3C3C3C3C3C3HHHHN4BC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s11;s14;s15;s18;s23;s26;s22;/rC:-.7746,1.0967,.7982;.6086,.998,.6941;1.4065,2.0877,.3062;.7207,3.2819,.0403;-.6523,3.4214,.178;-1.4045,2.3116,.5517;-1.3587,.2298,1.0869;1.092,.0512,.9126;-1.1489,4.3702,.0054;-2.4801,2.4041,.6522;1.52,4.4754,-.3358;2.9718,1.8898,.1734;3.7427,1.1095,1.2684;4.9682,.475,.9832;3.2499,1.0122,2.585;5.6618,-.229,1.9598;3.951,.3299,3.5714;5.1557,-.2964,3.2566;6.5958,-.7234,1.714;3.5592,.2788,4.582;3.7085,2.5161,-1.0634;3.097,2.5377,-2.3353;4.9891,3.0909,-.9461;3.7408,3.0882,-3.4379;5.6258,3.6645,-2.042;5.0045,3.6581,-3.289;3.2617,3.073,-4.4113;6.6083,4.1098,-1.9264;.9884,5.2216,-1.5157;.061,5.724,-1.2479;1.7322,5.959,-1.8151;.8167,4.5112,-2.3224;1.7809,5.3677,.8351;2.4764,6.1503,.531;.8372,5.8009,1.1641;2.2106,4.7658,1.635;2.4317,4.1,-.639;5.3714,.5199,-.0243;2.3081,1.4893,2.8416;5.6999,-.8393,4.023;5.4862,3.0894,.0196;5.5062,4.0953,-4.1463;2.1104,2.0966,-2.4601; Gaussian 16 GINC-IRENE3547 ZOUBRITL Me_Ph-H+ 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 0 0 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:43nC3C3C3C3C3C3HHHHN4BC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s11;s14;s15;s18;s23;s26;s22;/rC:-.7746,1.0967,.7982;.6086,.998,.6941;1.4065,2.0877,.3062;.7207,3.2819,.0403;-.6523,3.4214,.178;-1.4045,2.3116,.5517;-1.3587,.2298,1.0869;1.092,.0512,.9126;-1.1489,4.3702,.0054;-2.4801,2.4041,.6522;1.52,4.4754,-.3358;2.9718,1.8898,.1734;3.7427,1.1095,1.2684;4.9682,.475,.9832;3.2499,1.0122,2.585;5.6618,-.229,1.9598;3.951,.3299,3.5714;5.1557,-.2964,3.2566;6.5958,-.7234,1.714;3.5592,.2788,4.582;3.7085,2.5161,-1.0634;3.097,2.5377,-2.3353;4.9891,3.0909,-.9461;3.7408,3.0882,-3.4379;5.6258,3.6645,-2.042;5.0045,3.6581,-3.289;3.2617,3.073,-4.4113;6.6083,4.1098,-1.9264;.9884,5.2216,-1.5157;.061,5.724,-1.2479;1.7322,5.959,-1.8151;.8167,4.5112,-2.3224;1.7809,5.3677,.8351;2.4764,6.1503,.531;.8372,5.8009,1.1641;2.2106,4.7658,1.635;2.4317,4.1,-.639;5.3714,.5199,-.0243;2.3081,1.4893,2.8416;5.6999,-.8393,4.023;5.4862,3.0894,.0196;5.5062,4.0953,-4.1463;2.1104,2.0966,-2.4601; Me_Ph-H+ 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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3906 1.3905 1.0844 1.4052 1.0853 1.4025 1.5834 1.387 1.4848 1.3918 1.0847 1.0842 1.4938 1.4951 1.0314 1.5499 1.5699 1.4091 1.4092 1.3894 1.0861 1.3893 1.0865 1.3937 1.085 1.3937 1.0851 1.0855 1.4114 1.4086 1.3904 1.0879 1.3911 1.0862 1.3942 1.085 1.3932 1.085 1.0852 1.0882 1.0893 1.0886 1.0903 1.0893 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9554 119.9284 120.1092 122.0317 119.334 118.6333 115.787 119.1822 125.0198 123.4257 117.9847 118.5014 118.7797 121.6941 119.5259 119.9663 120.4961 119.537 114.206 112.0406 104.9326 112.4911 105.3196 107.0468 119.6932 118.6954 121.6034 121.0823 121.3924 117.5248 121.334 119.4697 119.1862 121.385 119.5698 119.0412 119.8183 120.0942 120.0874 119.7675 120.1439 120.0873 120.1552 119.9371 119.9076 120.8458 121.5874 117.5616 121.3378 119.3426 119.3077 121.2447 119.3138 119.4411 119.789 120.097 120.1139 119.943 119.9834 120.0721 120.1073 119.9552 119.9373 109.8513 108.1976 108.3884 109.6939 110.4379 110.2295 108.737 108.8263 108.3106 110.5724 110.4776 109.8607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 D106 D107 D108 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 42 -1.8458 178.499 179.118 -0.5372 1.1361 -178.6094 -179.8295 0.425 0.4288 -178.4258 -179.9137 1.2317 1.7492 178.2787 -179.472 -2.9425 -44.1104 136.8991 137.149 -41.8416 -2.449 177.3478 -178.9616 0.8352 133.7241 -96.8943 18.9094 -49.5716 79.81 -164.3863 0.9307 -179.3213 -178.8705 0.8774 70.2969 -169.9783 -50.45 -58.859 60.8657 -179.606 -175.1158 -55.3911 64.1372 172.5959 -66.895 52.5051 -57.1348 63.3744 -177.2255 58.0822 178.5913 -62.0086 155.5506 -24.7294 -25.4891 154.2309 -37.0844 142.0595 143.9452 -36.9109 -179.8194 -0.9853 0.4501 179.2842 -179.0126 0.2526 0.717 179.9822 -1.1004 179.0165 -179.9378 0.1791 -1.2224 179.1832 179.5087 -0.0858 0.5892 -179.5207 -179.5277 0.3625 0.5562 -179.3339 -179.8491 0.2607 -179.9122 -1.18 0.9104 179.6426 -178.8835 0.8623 0.2874 -179.9667 -1.3701 178.5514 179.8972 -0.1813 -1.0169 179.4229 179.2376 -0.3227 0.62 -179.5296 -179.3015 0.5488 0.5581 -179.2923 -179.882 0.2676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00356 0.00594 0.00798 0.00929 0.01152 0.01176 0.01642 0.01722 0.01769 0.01815 0.01827 0.01851 0.02028 0.02236 0.02301 0.02374 0.02410 0.02465 0.02477 0.02570 0.02689 0.02764 0.02784 0.02819 0.02838 0.02841 0.02871 0.02896 0.02908 0.02961 0.03009 0.04004 0.04171 0.04796 0.04905 0.04958 0.05036 0.05129 0.05722 0.06564 0.11128 0.11244 0.11416 0.11659 0.11886 0.12205 0.12256 0.12342 0.12495 0.12525 0.12615 0.12894 0.13034 0.13199 0.13327 0.13714 0.14536 0.14861 0.15270 0.16148 0.17453 0.18023 0.18254 0.18760 0.18986 0.19379 0.19429 0.19440 0.19478 0.19538 0.19622 0.19880 0.20994 0.21215 0.21701 0.23109 0.26447 0.28246 0.28462 0.29990 0.30305 0.30792 0.31783 0.32964 0.34527 0.35723 0.35847 0.36096 0.36104 0.36248 0.36289 0.36477 0.36523 0.36607 0.36686 0.36738 0.36761 0.36797 0.36815 0.36874 0.36928 0.36978 0.37005 0.37177 0.37497 0.39546 0.40930 0.42041 0.42397 0.42925 0.43172 0.44905 0.47767 0.47929 0.48138 0.48331 0.48521 0.49209 0.52346 0.52457 0.52896 0.73889 Angle between quadratic step and forces= 71.36 degrees. 1 2 0.00038267 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.62787 2.62774 2.04924 2.65547 2.05086 2.65037 2.99218 2.62106 2.80595 2.63009 2.04970 2.04889 2.82295 2.82537 1.94916 2.92890 2.96674 2.66289 2.66304 2.62554 2.05235 2.62541 2.05312 2.63373 2.05041 2.63375 2.05057 2.05130 2.66714 2.66180 2.62743 2.05588 2.62887 2.05254 2.63474 2.05037 2.63277 2.05032 2.05079 2.05633 2.05850 2.05713 2.06038 2.05841 2.05860 2.09362 2.09315 2.09630 2.12986 2.08277 2.07054 2.02087 2.08012 2.18201 2.15419 2.05922 2.06824 2.07310 2.12396 2.08612 2.09381 2.10305 2.08632 1.99327 1.95548 1.83142 1.96334 1.83817 1.86832 2.08904 2.07163 2.12238 2.11328 2.11870 2.05119 2.11768 2.08514 2.08019 2.11857 2.08689 2.07766 2.09122 2.09604 2.09592 2.09034 2.09691 2.09592 2.09710 2.09330 2.09278 2.10916 2.12210 2.05184 2.11774 2.08292 2.08231 2.11612 2.08242 2.08464 2.09071 2.09609 2.09638 2.09340 2.09411 2.09565 2.09627 2.09361 2.09330 1.91727 1.88841 1.89173 1.91452 1.92750 1.92387 1.89782 1.89938 1.89038 1.92985 1.92820 1.91743 -0.03222 3.11540 3.12620 -0.00938 0.01983 -3.11732 -3.13862 0.00742 0.00748 -3.11412 -3.14009 0.02150 0.03053 3.11155 -3.13238 -0.05136 -0.76987 2.38934 2.39370 -0.73027 -0.04274 3.09530 -3.12347 0.01458 2.33393 -1.69112 0.33003 -0.86519 1.39295 -2.86908 0.01624 -3.12975 -3.12188 0.01531 1.22691 -2.96668 -0.88052 -1.02728 1.06231 -3.13472 -3.05635 -0.96676 1.11941 3.01237 -1.16754 0.91639 -0.99719 1.10609 -3.09317 1.01373 3.11701 -1.08225 2.71487 -0.43161 -0.44487 2.69184 -0.64724 2.47941 2.51232 -0.64422 -3.13844 -0.01720 0.00786 3.12910 -3.12436 0.00441 0.01251 3.14128 -0.01921 3.12443 -3.14051 0.00313 -0.02133 3.12734 3.13302 -0.00150 0.01028 -3.13323 -3.13335 0.00633 0.00971 -3.12997 -3.13896 0.00455 -3.14006 -0.02059 0.01589 3.13536 -3.12211 0.01505 0.00502 -3.14101 -0.02391 3.11631 3.13980 -0.00316 -0.01775 3.13152 3.12829 -0.00563 0.01082 -3.13338 -3.12940 0.00958 0.00974 -3.12924 -3.13953 0.00467 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00018 -0.00022 -0.00031 -0.00003 -0.00005 0.00005 0.00004 0.00008 0.00012 0.00009 0.00000 0.00004 0.00001 0.00003 -0.00000 0.00005 0.00002 0.00021 0.00020 0.00021 0.00017 0.00017 0.00017 0.00018 0.00017 0.00018 -0.00036 -0.00034 -0.00037 -0.00031 -0.00029 -0.00031 -0.00031 -0.00029 -0.00032 -0.00004 -0.00008 0.00005 0.00002 0.00020 0.00035 0.00011 0.00026 -0.00008 -0.00008 -0.00005 -0.00004 0.00008 0.00007 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00018 0.00014 0.00004 -0.00000 -0.00015 -0.00017 -0.00001 -0.00002 -0.00003 -0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00003 0.00006 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00008 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00007 -0.00007 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00010 0.00003 -0.00010 0.00001 -0.00008 0.00014 0.00005 -0.00009 -0.00018 -0.00022 -0.00031 -0.00003 -0.00005 0.00005 0.00004 0.00008 0.00012 0.00009 0.00000 0.00004 0.00001 0.00003 -0.00000 0.00005 0.00002 0.00021 0.00020 0.00021 0.00017 0.00017 0.00017 0.00018 0.00017 0.00018 -0.00036 -0.00034 -0.00037 -0.00031 -0.00029 -0.00031 -0.00031 -0.00029 -0.00032 -0.00004 -0.00008 0.00005 0.00002 0.00020 0.00035 0.00011 0.00026 -0.00008 -0.00008 -0.00005 -0.00004 0.00008 0.00007 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00018 0.00014 0.00004 -0.00000 -0.00015 -0.00017 -0.00001 -0.00002 -0.00003 -0.00000 0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00003 0.00006 0.00004 0.00003 0.00001 2.62786 2.62775 2.04924 2.65547 2.05086 2.65035 2.99219 2.62108 2.80593 2.63008 2.04969 2.04889 2.82296 2.82537 1.94915 2.92891 2.96673 2.66290 2.66305 2.62554 2.05235 2.62541 2.05312 2.63373 2.05041 2.63374 2.05057 2.05129 2.66714 2.66181 2.62743 2.05588 2.62887 2.05253 2.63473 2.05037 2.63277 2.05032 2.05078 2.05633 2.05849 2.05713 2.06038 2.05841 2.05862 2.09363 2.09315 2.09629 2.12984 2.08278 2.07055 2.02087 2.08020 2.18192 2.15419 2.05919 2.06826 2.07309 2.12396 2.08613 2.09381 2.10304 2.08633 1.99330 1.95547 1.83138 1.96335 1.83817 1.86831 2.08899 2.07166 2.12240 2.11335 2.11863 2.05119 2.11767 2.08515 2.08019 2.11857 2.08689 2.07765 2.09124 2.09603 2.09591 2.09034 2.09690 2.09592 2.09709 2.09330 2.09279 2.10911 2.12215 2.05184 2.11774 2.08293 2.08230 2.11611 2.08243 2.08464 2.09072 2.09608 2.09638 2.09341 2.09410 2.09565 2.09626 2.09362 2.09331 1.91725 1.88841 1.89173 1.91452 1.92752 1.92388 1.89784 1.89936 1.89036 1.92987 1.92820 1.91742 -0.03224 3.11537 3.12619 -0.00939 0.01983 -3.11729 -3.13863 0.00743 0.00751 -3.11421 -3.14006 0.02140 0.03053 3.11147 -3.13224 -0.05130 -0.76996 2.38916 2.39348 -0.73058 -0.04277 3.09525 -3.12341 0.01461 2.33401 -1.69100 0.33012 -0.86518 1.39299 -2.86907 0.01627 -3.12975 -3.12183 0.01533 1.22712 -2.96648 -0.88031 -1.02711 1.06247 -3.13454 -3.05617 -0.96658 1.11959 3.01201 -1.16788 0.91602 -0.99750 1.10580 -3.09348 1.01342 3.11672 -1.08257 2.71483 -0.43168 -0.44482 2.69185 -0.64704 2.47976 2.51243 -0.64396 -3.13852 -0.01727 0.00781 3.12906 -3.12428 0.00447 0.01256 3.14131 -0.01919 3.12445 -3.14050 0.00315 -0.02135 3.12732 3.13302 -0.00150 0.01030 -3.13322 -3.13334 0.00633 0.00969 -3.12998 -3.13898 0.00454 -3.13988 -0.02046 0.01593 3.13535 -3.12226 0.01489 0.00501 -3.14103 -0.02394 3.11631 3.13982 -0.00312 -0.01779 3.13151 3.12826 -0.00563 0.01080 -3.13339 -3.12945 0.00955 0.00980 -3.12920 -3.13951 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001447 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.937596e-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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3906 1.3905 1.0844 1.4052 1.0853 1.4025 1.5834 1.387 1.4848 1.3918 1.0847 1.0842 1.4938 1.4951 1.0314 1.5499 1.5699 1.4091 1.4092 1.3894 1.0861 1.3893 1.0865 1.3937 1.085 1.3937 1.0851 1.0855 1.4114 1.4086 1.3904 1.0879 1.3911 1.0862 1.3942 1.085 1.3932 1.085 1.0852 1.0882 1.0893 1.0886 1.0903 1.0893 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9554 119.9284 120.1092 122.0317 119.334 118.6333 115.787 119.1822 125.0198 123.4257 117.9847 118.5014 118.7797 121.6941 119.5259 119.9663 120.4961 119.537 114.206 112.0406 104.9326 112.4911 105.3196 107.0468 119.6932 118.6954 121.6034 121.0823 121.3924 117.5248 121.334 119.4697 119.1862 121.385 119.5698 119.0412 119.8183 120.0942 120.0874 119.7675 120.1439 120.0873 120.1552 119.9371 119.9076 120.8458 121.5874 117.5616 121.3378 119.3426 119.3077 121.2447 119.3138 119.4411 119.789 120.097 120.1139 119.943 119.9834 120.0721 120.1073 119.9552 119.9373 109.8513 108.1976 108.3884 109.6939 110.4379 110.2295 108.737 108.8263 108.3106 110.5724 110.4776 109.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 -1.8458 178.499 179.118 -0.5372 1.1361 -178.6094 -179.8295 0.425 0.4288 -178.4258 -179.9137 1.2317 1.7492 178.2787 -179.472 -2.9425 -44.1104 136.8991 137.149 -41.8416 -2.449 177.3478 -178.9616 0.8352 133.7241 -96.8943 18.9094 -49.5716 79.81 -164.3863 0.9307 -179.3213 -178.8705 0.8774 70.2969 -169.9783 -50.45 -58.859 60.8657 -179.606 -175.1158 -55.3911 64.1372 172.5959 -66.895 52.5051 -57.1348 63.3744 -177.2255 58.0822 178.5913 -62.0086 155.5506 -24.7294 -25.4891 154.2309 -37.0844 142.0595 143.9452 -36.9109 -179.8194 -0.9853 0.4501 179.2842 -179.0126 0.2526 0.717 179.9822 -1.1004 179.0165 -179.9378 0.1791 -1.2224 179.1832 179.5087 -0.0858 0.5892 -179.5207 -179.5277 0.3625 0.5562 -179.3339 -179.8491 0.2607 -179.9122 -1.18 0.9104 179.6426 -178.8835 0.8623 0.2874 -179.9667 -1.3701 178.5514 179.8972 -0.1813 -1.0169 179.4229 179.2376 -0.3227 0.62 -179.5296 -179.3015 0.5488 0.5581 -179.2923 -179.882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390608 0.000000 2.445668 1.405215 0.000000 2.754206 2.378322 1.402516 0.000000 2.409157 2.780196 2.456420 1.387007 0.000000 1.390543 2.408006 2.830548 2.391574 1.391784 0.000000 1.084412 2.148131 3.421595 3.838565 3.392845 2.149989 0.000000 2.142500 1.085271 2.148033 3.366942 3.865345 3.387075 2.463339 0.000000 3.388866 3.864566 3.439485 2.163576 1.084654 2.145100 4.284424 4.949574 0.000000 2.153920 3.393954 3.914744 3.374944 2.144866 1.084226 2.484773 4.285301 2.460871 0.000000 4.238756 3.739524 2.475115 1.484843 2.468612 3.744660 5.323162 4.616872 2.692687 4.611650 0.000000 3.880115 2.579059 1.583394 2.650088 3.934520 4.412860 4.726895 2.731476 4.812549 5.497019 3.008683 0.000000 4.541757 3.188280 2.709367 3.919163 5.084343 5.334112 5.179904 2.876316 6.012908 6.385865 4.340848 1.549907 0.000000 5.779310 4.400370 3.967984 5.177696 6.396887 6.646097 6.332482 3.899958 7.317592 7.701168 5.443596 2.577402 1.409143 0.000000 4.404146 3.248440 3.122142 4.245426 5.179336 5.242748 4.908768 2.894367 6.105724 6.205334 4.849449 2.581388 1.409222 2.409770 0.000000 6.673349 5.351827 5.119449 6.358017 7.507876 7.640001 7.089393 4.696613 8.447306 8.656384 6.674938 3.862171 2.439733 1.389377 2.783631 0.000000 5.532649 4.460628 4.497355 5.622988 6.501076 6.459704 5.863130 3.914237 7.419568 7.360960 6.193665 3.865114 2.440352 2.784733 1.389308 2.415868 0.000000 6.569040 5.377506 5.333366 6.543465 7.551990 7.560017 6.886336 4.704121 8.490842 8.507664 6.992330 4.365181 2.815292 2.408014 2.407344 1.393708 1.393719 0.000000 7.646890 6.312734 6.067419 7.304815 8.489694 8.635265 8.035964 5.615595 9.425737 9.658228 7.549356 4.726087 3.420275 2.149295 3.868612 1.085032 3.399162 2.153120 0.000000 5.811051 4.933512 5.117533 6.140287 6.856318 6.709303 6.033636 4.427644 7.736403 7.512271 6.779019 4.730434 3.421155 3.869831 2.149829 3.399249 1.085116 2.153199 4.295451 0.000000 5.057585 3.873445 2.712744 3.275885 4.623616 5.365961 5.960524 4.102100 5.307922 6.422996 3.026146 1.569933 2.723440 3.153054 3.972821 4.526669 5.130360 5.354163 5.152229 6.074508 0.000000 5.185118 4.211987 3.168323 3.441521 4.599512 5.352558 6.073829 4.555469 5.183078 6.328305 3.199913 2.594011 3.929785 4.332258 5.153651 5.716667 6.363448 6.598435 6.266866 7.291524 1.411387 0.000000 6.343518 5.124449 3.925573 4.385026 5.761844 6.612797 7.253528 5.280406 6.341663 7.669113 3.784669 2.601026 3.222329 3.250501 4.451364 4.463006 5.395295 5.400380 4.920040 6.365007 1.408562 2.411594 0.000000 6.503848 5.590491 4.524231 4.610457 5.699625 6.557009 7.392484 5.930155 6.116262 7.476402 4.059469 3.881835 5.105299 5.280257 6.389529 6.620306 7.535458 7.633679 7.015801 8.499724 2.442608 1.390376 2.786979 0.000000 7.458241 6.306261 5.079654 5.342438 6.663494 7.614608 8.388654 6.507001 7.112349 8.634360 4.519486 3.885961 4.586094 4.444886 5.838527 5.583415 6.740546 6.632063 5.856794 7.720857 2.439690 2.783883 1.391140 2.415302 0.000000 7.527599 6.501229 5.323329 5.438436 6.638996 7.592078 8.449373 6.780231 7.015993 8.551313 4.640154 4.387103 5.371878 5.327765 6.677079 6.564376 7.697564 7.648880 6.838125 8.686898 2.817236 2.408985 2.410618 1.394244 1.393201 0.000000 6.880207 6.116407 5.164097 5.130006 6.041774 6.854550 7.724116 6.494875 6.375170 7.684719 4.648629 4.743743 6.028705 6.225921 7.293516 7.566631 8.468994 8.586976 7.940312 9.422131 3.423136 2.150205 3.871902 1.085008 3.398823 2.153864 0.000000 8.426790 7.249013 6.011087 6.262370 7.590784 8.577899 9.359925 7.413717 7.998374 9.599915 5.343644 4.749925 5.236434 4.936387 6.420828 5.901156 7.181609 6.956154 6.050844 8.144565 3.419584 3.868849 2.149666 3.398708 1.084982 2.152461 4.295298 0.000000 5.047526 4.781927 3.649056 2.501051 2.966701 4.297464 6.099209 5.713219 2.757985 4.966740 1.493839 4.229389 5.678615 6.679329 6.296743 7.976721 7.654072 8.401698 8.787331 8.259715 3.863044 3.510182 4.568354 3.977737 4.920041 4.660311 4.262529 5.743555 0.000000 5.128072 5.138759 4.177119 2.838774 2.800721 4.126840 6.136209 6.157252 2.206230 4.592322 2.125947 5.019338 6.417179 7.523970 6.860110 8.780407 8.213082 9.082431 9.646007 8.710697 4.860916 4.533433 5.595542 5.028366 5.986521 5.733415 5.222940 6.777397 1.088162 0.000000 6.062663 5.671944 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4.676592 5.554602 3.243415 2.778427 4.188064 4.759435 5.284604 6.128229 6.548886 6.905051 6.744935 7.415844 2.163440 1.087927 3.401109 2.144200 3.871775 3.391344 2.467032 4.956741 3.452058 4.339065 3.934153 2.742833 4.654785 5.051053 5.336445 4.889231 2.726405 4.364966 5.339982 7.970787 4.304699 4.285959 0.000000 0.3259492 0.2697827 0.1746351 1 -853.965020799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.34D+02 3.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 9.67D+00 5.66D-01. 129 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.58D-01 6.81D-02. 129 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.58D-03 4.54D-03. 129 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 8.66D-06 3.23D-04. 129 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 3.96D-08 1.35D-05. 110 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 1.91D-10 1.02D-06. 16 vectors produced by pass 7 Test12= 2.56D-14 1.00D-09 XBig12= 7.89D-13 5.63D-08. 3 vectors produced by pass 8 Test12= 2.56D-14 1.00D-09 XBig12= 3.66D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 903 with 132 vectors. Isotropic polarizability for W= 0.000000 253.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.397986 -0.385717 -0.383041 -0.368330 -0.368006 -0.063314 -0.008599 -0.003351 0.011604 0.013843 1.159055 1.136796 1.136920 1.123539 1.118121 1.120600 1.353988 1.338687 1.321317 1.340998 8.482124400746D+02 PT80110.400S 2021-04-14T15:48:41.000 -10.36677 -10.36417 -10.35986 -10.35860 -10.35764 -10.35616 -10.35467 -10.35161 -10.34984 -10.34379 -10.34271 -10.34222 -10.34138 -10.33643 -10.33568 -10.32583 -6.90574 -1.19282 -1.02566 -1.00989 -0.99428 -0.92800 -0.92170 -0.91664 -0.90026 -0.89823 -0.88427 -0.88171 -0.85639 -0.79133 -0.76151 -0.75388 -0.74817 -0.73720 -0.73151 -0.71126 -0.69369 -0.66939 -0.65751 -0.64790 -0.63993 -0.60938 -0.60534 -0.59463 -0.58844 -0.58453 -0.58156 -0.57439 -0.56936 -0.56847 -0.55880 -0.55570 -0.55496 -0.54400 -0.53587 -0.52922 -0.51827 -0.50946 -0.49824 -0.49437 -0.48853 -0.47363 -0.46337 -0.44504 -0.43877 -0.40166 -0.39799 -0.38572 -0.38304 -0.36833 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68310 0.75737 0.74378 0.55922 0.49218 0.19699 0.23881 0.39613 0.00273 0.00518 0.00407 0.01051 0.01220 1.99663 0.68349 0.75904 0.73941 0.54835 0.53010 0.20293 0.28641 0.38961 0.00309 0.00604 0.00337 0.01154 0.01188 1.99712 0.67132 0.78973 0.71636 0.56401 0.52963 0.14985 0.15901 0.37791 0.00333 0.00418 0.00597 0.00803 0.00988 1.99666 0.68016 0.73918 0.66521 0.63008 0.43495 0.15899 0.12753 0.40431 0.00394 0.00827 0.00683 0.01422 0.01822 1.99652 0.67911 0.74481 0.74606 0.58494 0.47063 0.16731 0.27427 0.40819 0.00329 0.00623 0.00338 0.01147 0.00965 1.99654 0.68411 0.75548 0.74404 0.55705 0.51120 0.29373 0.17638 0.38516 0.00346 0.00311 0.00602 0.01240 0.01014 0.52940 0.29008 0.00351 0.00566 0.00280 0.52824 0.29673 0.00316 0.00639 0.00266 0.52771 0.29991 0.00319 0.00638 0.00280 0.52938 0.28674 0.00772 0.00188 0.00245 1.99720 0.76672 0.86182 0.83081 0.82236 0.83578 0.46923 0.43617 0.42355 0.01016 0.00804 0.01173 0.00785 0.00945 1.99671 0.56883 0.62209 0.29791 0.52852 0.34023 0.14405 0.14906 0.16014 0.01034 0.01460 0.00848 0.01133 0.00751 1.99709 0.66862 0.70637 0.62129 0.74823 0.53356 0.19668 0.33687 0.14282 0.00821 0.00805 0.00545 0.00448 0.00505 1.99662 0.68286 0.69621 0.60634 0.74025 0.51903 0.25258 0.33812 0.28542 0.00926 0.01016 0.00470 0.00635 0.00555 1.99661 0.68215 0.69650 0.59596 0.75029 0.51731 0.30711 0.37623 0.19867 0.01012 0.00971 0.00758 0.00403 0.00465 1.99654 0.67939 0.70102 0.61722 0.74526 0.49510 0.30389 0.36782 0.18414 0.00993 0.00902 0.00682 0.00382 0.00479 1.99654 0.67917 0.70760 0.61633 0.73985 0.49389 0.24226 0.34886 0.26443 0.00921 0.00933 0.00473 0.00562 0.00550 1.99655 0.68473 0.70377 0.59852 0.74576 0.50567 0.25469 0.35939 0.23594 0.00802 0.01028 0.00700 0.00460 0.00529 0.53102 0.30754 0.00631 0.00354 0.00214 0.53121 0.30963 0.00275 0.00236 0.00690 1.99737 0.66180 0.71671 0.59933 0.75542 0.58678 0.19369 0.37764 0.16994 0.00783 0.00917 0.00453 0.00511 0.00541 1.99668 0.67581 0.71200 0.58418 0.74999 0.52787 0.30943 0.39311 0.18410 0.01085 0.00940 0.00747 0.00435 0.00400 1.99664 0.68124 0.70749 0.59007 0.74536 0.51465 0.22527 0.36222 0.28353 0.00886 0.01147 0.00449 0.00577 0.00534 1.99655 0.67985 0.72015 0.59581 0.74437 0.49600 0.23403 0.36417 0.25123 0.00888 0.01059 0.00445 0.00539 0.00522 1.99655 0.68011 0.71487 0.59733 0.74844 0.49826 0.29317 0.38452 0.17454 0.01032 0.00931 0.00644 0.00394 0.00445 1.99654 0.68383 0.71892 0.58283 0.74841 0.50683 0.23345 0.36955 0.24746 0.00829 0.01066 0.00599 0.00482 0.00526 0.53029 0.30208 0.00303 0.00237 0.00659 0.53020 0.30015 0.00679 0.00330 0.00189 1.99642 0.65950 0.73918 0.71537 0.63722 0.60157 0.34499 0.31192 0.21130 0.00747 0.00606 0.01229 0.00348 0.00986 0.52362 0.27152 0.00605 0.00332 0.00179 0.52306 0.26817 0.00418 0.00459 0.00225 0.52099 0.26870 0.00227 0.00396 0.00490 1.99645 0.66067 0.75613 0.69164 0.64027 0.60300 0.36878 0.28214 0.21511 0.00667 0.00619 0.01341 0.00383 0.00919 0.52304 0.26967 0.00430 0.00489 0.00180 0.52177 0.26880 0.00580 0.00284 0.00234 0.52226 0.26722 0.00296 0.00312 0.00494 0.48380 0.14585 0.01352 0.00631 0.00505 0.53033 0.31912 0.00273 0.00239 0.00713 0.53131 0.33098 0.00664 0.00343 0.00218 0.53130 0.30297 0.00344 0.00370 0.00478 0.52884 0.30984 0.00312 0.00238 0.00667 0.53044 0.29698 0.00320 0.00320 0.00553 0.52881 0.31323 0.00673 0.00348 0.00192 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 42 43 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.098834 -0.171879 0.013671 0.111468 -0.105868 -0.138803 0.168546 0.162824 0.160010 0.171841 -0.490885 0.140190 0.017234 -0.153451 -0.156918 -0.124771 -0.123314 -0.120205 0.149443 0.147155 -0.090724 -0.169274 -0.142399 -0.116686 -0.122228 -0.122851 0.155631 0.157665 -0.256645 0.193706 0.197762 0.199180 -0.253483 0.196296 0.198447 0.199496 0.345471 0.138294 0.125458 0.153805 0.149153 0.160640 0.145833 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 17 18 21 22 23 24 25 26 29 33 C C C C C C N B C C C C C C C C C C C C C C 0.069711 -0.009055 0.013671 0.111468 0.054142 0.033038 -0.145414 0.140190 0.017234 -0.015157 -0.031460 0.024672 0.023841 0.033601 -0.090724 -0.023440 0.006754 0.038945 0.035436 0.037789 0.334003 0.340757 1.00000 294.066 -15.569 208.953 -9.141 -66.422 256.788 280.649 -8.762 210.521 -7.150 -45.812 247.371 -3.9204 -0.0002 0.0003 0.0007 11.6974 18.4233 30.7518 53.3869 56.5951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7351 53.3315 56.4767 68.7201 73.0043 95.8416 111.0545 148.2899 167.7983 198.1956 202.6007 229.5621 258.0154 263.9137 280.3677 287.9861 325.7850 332.0870 375.9868 415.3630 429.2203 434.7127 471.9316 475.1754 502.1888 565.4022 591.9621 621.7557 626.5523 635.5488 638.0190 665.1427 697.8330 721.4843 739.2078 767.6745 771.4539 783.3500 800.4200 804.3247 888.0549 904.2662 906.6406 914.0349 928.1283 949.2005 977.5240 995.2544 1007.4095 1016.6851 1022.5698 1023.5649 1033.7340 1040.9758 1042.4069 1046.1040 1050.7988 1068.0679 1072.3456 1088.0251 1089.8217 1112.6379 1121.3860 1130.0023 1168.8093 1182.8046 1197.1615 1198.5242 1201.0381 1211.1324 1221.9227 1231.6653 1239.5350 1268.3205 1284.6448 1300.3527 1316.3505 1329.6313 1342.4324 1351.6998 1371.3295 1378.0254 1445.7934 1470.1306 1473.4640 1482.5390 1488.5335 1490.0923 1505.2121 1509.1806 1512.9941 1520.8918 1538.3752 1541.5382 1549.4418 1555.1392 1648.7669 1652.5963 1655.2219 1680.5161 1683.9153 1700.4030 3107.1812 3120.4366 3202.8672 3209.2269 3214.4082 3215.9986 3216.0353 3222.1214 3222.3595 3224.6749 3227.4866 3230.5570 3233.0628 3233.3301 3234.9137 3237.6168 3241.8583 3243.7283 3244.2763 3255.3230 3333.0581 4.0297 3.8158 4.3521 4.8280 4.7006 3.7973 3.3142 2.9522 4.0271 4.5176 3.3895 3.1108 2.1033 2.4474 1.1235 3.6188 3.1050 3.2459 3.0189 2.8627 3.2512 3.4180 3.7825 3.8871 3.7740 3.4081 3.5694 6.1932 6.0412 6.3591 6.4783 4.7759 5.7882 1.6721 2.0414 2.9712 2.7310 2.0980 2.3484 1.3747 1.2460 2.7430 1.4830 2.6513 1.9990 3.2916 1.3596 1.3438 1.3697 1.3902 5.0490 5.7126 1.4451 1.3280 1.9430 1.3415 1.3206 2.3491 2.1143 2.5669 1.1786 2.6044 1.7208 1.6701 1.6197 2.3536 1.1831 1.7513 1.1166 1.1362 1.1292 1.1317 1.5755 3.0330 2.1688 3.2264 1.9335 2.7919 2.9966 4.0770 1.7985 1.7586 1.2136 1.1914 1.3076 2.1158 1.8657 1.3804 1.1024 1.3518 1.3502 1.1082 1.1175 2.1306 2.2151 1.7136 5.0952 5.0476 5.2908 5.6596 5.6050 5.5764 1.0317 1.0313 1.0886 1.0876 1.0879 1.0881 1.1089 1.1081 1.0915 1.0905 1.0888 1.1077 1.1052 1.0953 1.0950 1.0928 1.0996 1.0946 1.0995 1.0989 1.0776 0.0018 0.0064 0.0082 0.0134 0.0148 0.0206 0.0241 0.0382 0.0668 0.1046 0.0820 0.0966 0.0825 0.1004 0.0520 0.1768 0.1942 0.2109 0.2514 0.2910 0.3529 0.3806 0.4963 0.5171 0.5608 0.6419 0.7369 1.4106 1.3973 1.5134 1.5537 1.2449 1.6607 0.5128 0.6572 1.0316 0.9576 0.7585 0.8864 0.5240 0.5790 1.3215 0.7182 1.3051 1.0146 1.7473 0.7654 0.7843 0.8190 0.8466 3.1106 3.5263 0.9098 0.8478 1.2439 0.8649 0.8591 1.5789 1.4325 1.7903 0.8248 1.8996 1.2749 1.2565 1.3037 1.9400 0.9991 1.4822 0.9490 0.9820 0.9934 1.0115 1.4262 2.8746 2.1088 3.2143 1.9740 2.9081 3.1817 4.3889 1.9927 1.9676 1.4947 1.5172 1.6726 2.7399 2.4357 1.8058 1.4715 1.8141 1.8211 1.5103 1.5582 2.9831 3.1332 2.4418 8.1607 8.1220 8.5406 9.4172 9.3641 9.4997 5.8689 5.9163 6.5796 6.5998 6.6226 6.6306 6.7576 6.7781 6.6775 6.6814 6.6824 6.8111 6.8061 6.7465 6.7512 6.7489 6.8088 6.7858 6.8184 6.8614 7.0535 1.6985 0.2387 1.5422 0.2558 0.1101 0.6472 0.5338 3.3716 9.7355 2.1504 2.3169 0.7351 1.2588 0.0569 1.4739 1.0263 0.3264 1.1990 1.6240 1.2560 3.3018 0.9151 0.7008 1.5772 3.4668 17.8090 3.3680 19.6986 20.3771 3.0928 0.7024 30.2784 1.9323 48.7985 41.4131 16.3868 17.4981 12.8417 12.9362 42.5615 3.0200 11.2647 10.8691 30.0929 13.2984 15.0655 0.4861 1.1111 0.8862 4.4498 5.5544 2.2718 6.4320 0.4590 12.5375 0.8144 0.2457 0.8455 1.4072 4.2643 0.9606 9.5831 3.2880 2.2451 10.2924 4.4609 0.5570 5.1353 1.7271 0.6604 16.9712 17.9826 8.4703 192.7282 45.9456 311.9599 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Gaussian 16 GINC-IRENE3547 ZOUBRITL Me_Ph-H+ ES64L-G16RevC.01 14-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 0 0 265.03169999999983 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NProcShared=64 Mem=60GB OldChk=Me_Ph-H+_DZ.chk Chk=Me_Ph-H+.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_Ph-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00375 0.00472 0.00876 0.00949 0.01200 0.01378 0.01598 0.01723 0.01777 0.01819 0.01830 0.01853 0.02066 0.02268 0.02320 0.02379 0.02391 0.02482 0.02528 0.02576 0.02705 0.02765 0.02796 0.02820 0.02839 0.02859 0.02877 0.02895 0.02910 0.02961 0.03040 0.04054 0.04234 0.04757 0.04830 0.04969 0.04980 0.05192 0.05770 0.06601 0.11129 0.11244 0.11422 0.11660 0.11899 0.12203 0.12253 0.12346 0.12494 0.12526 0.12618 0.12914 0.13031 0.13210 0.13384 0.13764 0.14535 0.14866 0.15326 0.16168 0.17585 0.17970 0.18118 0.18892 0.18977 0.19381 0.19427 0.19445 0.19476 0.19552 0.19600 0.19889 0.20696 0.21023 0.21411 0.23261 0.26513 0.28250 0.28460 0.29948 0.30628 0.31214 0.32017 0.32984 0.34551 0.35725 0.35867 0.35913 0.36107 0.36169 0.36267 0.36376 0.36526 0.36629 0.36699 0.36743 0.36785 0.36802 0.36833 0.36918 0.36931 0.36983 0.37064 0.37178 0.37552 0.39832 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0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 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 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 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 -0.00001 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 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00014 0.00012 0.00012 0.00012 0.00010 0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00017 -0.00019 -0.00018 -0.00016 -0.00018 -0.00017 -0.00015 -0.00018 -0.00016 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.62343 2.62324 2.04717 2.65115 2.04870 2.64450 2.98916 2.61588 2.80453 2.62566 2.04670 2.04676 2.81977 2.82319 1.94493 2.92813 2.96297 2.65826 2.65847 2.62192 2.04987 2.62194 2.05090 2.62953 2.04823 2.62945 2.04836 2.04907 2.66136 2.65706 2.62346 2.05343 2.62476 2.05011 2.63022 2.04819 2.62897 2.04819 2.04867 2.05444 2.05679 2.05584 2.05859 2.05652 2.05718 2.09388 2.09314 2.09605 2.12803 2.08216 2.07296 2.02374 2.07932 2.17982 2.15179 2.05953 2.07017 2.07462 2.12301 2.08555 2.09340 2.10323 2.08655 1.99614 1.95513 1.83304 1.95788 1.84044 1.86790 2.08786 2.07131 2.12394 2.11438 2.11640 2.05240 2.11660 2.08721 2.07917 2.11775 2.08842 2.07696 2.09190 2.09588 2.09539 2.09070 2.09700 2.09545 2.09667 2.09343 2.09308 2.10631 2.12341 2.05343 2.11693 2.08468 2.08137 2.11498 2.08432 2.08387 2.09101 2.09628 2.09589 2.09369 2.09445 2.09499 2.09595 2.09387 2.09335 1.91591 1.88537 1.89360 1.91395 1.92945 1.92492 1.89519 1.89670 1.89294 1.92968 1.92931 1.91918 -0.03317 3.11710 3.12531 -0.00760 0.02035 -3.11648 -3.13816 0.00819 0.00899 -3.10739 -3.14124 0.02556 0.02875 3.10705 -3.13969 -0.06139 -0.78638 2.36840 2.38285 -0.74556 -0.04135 3.09637 -3.11929 0.01843 2.36599 -1.66453 0.35690 -0.83587 1.41680 -2.84496 0.01560 -3.13071 -3.12221 0.01467 1.20491 -2.99198 -0.90523 -1.04638 1.03992 3.12667 -3.07351 -0.98721 1.09954 3.01105 -1.17220 0.91377 -0.99960 1.10033 -3.09688 1.01089 3.11083 -1.08639 2.69417 -0.44961 -0.46101 2.67839 -0.64334 2.49008 2.51172 -0.63804 -3.13518 -0.01574 0.00852 3.12796 -3.12457 0.00511 0.01491 -3.13859 -0.02221 3.12244 3.14143 0.00290 -0.02445 3.12626 3.12898 -0.00349 0.01259 -3.13207 -3.13206 0.00647 0.01044 -3.12809 -3.14027 0.00439 -3.13425 -0.01447 0.01520 3.13497 -3.12459 0.01025 0.00907 -3.13928 -0.02633 3.11329 3.13704 -0.00652 -0.02205 3.13088 3.12630 -0.00396 0.01306 -3.13385 -3.12656 0.00971 0.01083 -3.12544 3.14109 0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000648 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.890409e-10 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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3883 1.3882 1.0833 1.4029 1.0841 1.3994 1.5818 1.3843 1.4841 1.3894 1.0831 1.0831 1.4922 1.494 1.0292 1.5495 1.5679 1.4067 1.4068 1.3875 1.0847 1.3875 1.0853 1.3915 1.0839 1.3914 1.0839 1.0843 1.4083 1.4061 1.3883 1.0866 1.389 1.0849 1.3919 1.0839 1.3912 1.0839 1.0841 1.0872 1.0884 1.0879 1.0894 1.0883 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9703 119.928 120.0946 121.9274 119.2992 118.7716 115.9515 119.1361 124.895 123.2886 118.0031 118.6119 118.8668 121.6398 119.493 119.9427 120.506 119.5507 114.3691 112.0211 105.0258 112.1799 105.4491 107.0226 119.6251 118.6782 121.6922 121.1448 121.2613 117.5938 121.2722 119.5883 119.1275 121.3381 119.6575 119.001 119.8573 120.0853 120.0571 119.7881 120.1493 120.0605 120.1303 119.9448 119.9247 120.6833 121.6621 117.653 121.2913 119.4436 119.2535 121.1794 119.4226 119.3969 119.806 120.1082 120.0857 119.9594 120.0033 120.0341 120.0891 119.9701 119.9401 109.7738 108.0248 108.4945 109.662 110.5489 110.289 108.5868 108.6733 108.4567 110.5624 110.541 109.9607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 -1.9012 178.5962 179.0667 -0.4359 1.1664 -178.561 -179.8031 0.4696 0.515 -178.0421 -179.9798 1.4631 1.6481 178.0228 -179.8885 -3.5138 -45.0534 135.7019 136.5285 -42.7162 -2.3702 177.408 -178.7241 1.0542 135.5536 -95.3771 20.4422 -47.8982 81.1711 -163.0096 0.8937 -179.3763 -178.8894 0.8405 69.0459 -171.4168 -51.8557 -59.9439 59.5935 179.1546 -176.0901 -56.5528 63.0083 172.5216 -67.1606 52.3563 -57.2722 63.0456 -177.4375 57.9206 178.2384 -62.2447 154.3637 -25.7611 -26.4151 153.46 -36.8625 142.6694 143.9092 -36.5589 -179.6319 -0.9014 0.4885 179.219 -179.0253 0.292 0.8542 -179.8285 -1.2728 178.9025 179.9909 0.1662 -1.4009 179.1218 179.2774 -0.1999 0.7212 -179.4542 -179.4541 0.3705 0.5982 -179.2264 -179.924 0.2513 -179.5791 -0.8291 0.8707 179.6207 -179.0258 0.5871 0.5197 -179.8674 -1.5087 178.3784 179.739 -0.374 -1.2634 179.3859 179.1236 -0.2271 0.7486 -179.5565 -179.1385 0.5564 0.6204 -179.0746 179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 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 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 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 1 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. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.390608 0.000000 2.445668 1.405215 0.000000 2.754206 2.378322 1.402516 0.000000 2.409157 2.780196 2.456420 1.387007 0.000000 1.390543 2.408006 2.830548 2.391574 1.391784 0.000000 1.084412 2.148131 3.421595 3.838565 3.392845 2.149989 0.000000 2.142500 1.085271 2.148033 3.366942 3.865345 3.387075 2.463339 0.000000 3.388866 3.864566 3.439485 2.163576 1.084654 2.145100 4.284424 4.949574 0.000000 2.153920 3.393954 3.914744 3.374944 2.144866 1.084226 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 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 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 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 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 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 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|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 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|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|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 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88464 0.23826 0.23255 0.16761 0.75738 0.53276 0.52519 0.42894 0.46910 0.18365 0.22137 0.34453 0.23513 0.08445 -0.01643 0.03162 0.00390 0.00883 0.00656 0.01753 0.02128 1.10447 0.88462 0.23897 0.23008 0.16486 0.75980 0.53238 0.52283 0.41856 0.46070 0.17731 0.26634 0.34243 -0.17722 0.10269 0.08616 0.02357 0.00450 0.01033 0.00527 0.01904 0.02053 1.10442 0.88467 0.24348 0.22254 0.16925 0.74911 0.55987 0.51022 0.42923 0.47522 0.22370 0.20375 0.36556 -0.33748 0.18089 -0.12840 -0.07909 0.00510 0.00744 0.01025 0.01559 0.01626 1.10451 0.88458 0.23159 0.20259 0.19179 0.75384 0.52144 0.48105 0.47864 0.42463 0.15319 0.11146 0.37952 -0.14571 -0.12420 -0.14229 0.03180 0.00585 0.01374 0.01102 0.02442 0.03153 1.10436 0.88464 0.23398 0.23328 0.17657 0.75239 0.52269 0.52439 0.44644 0.45405 0.14359 0.26258 0.35584 0.02836 -0.09626 0.14455 0.00473 0.00478 0.01062 0.00543 0.01941 0.01610 1.10444 0.88465 0.23554 0.23418 0.16704 0.75902 0.53045 0.52794 0.42786 0.45997 0.27095 0.16193 0.33058 0.35411 0.16195 -0.07062 -0.01376 0.00499 0.00497 0.01040 0.02161 0.01683 0.27100 0.48763 0.00330 -0.05854 0.00727 0.01122 0.00594 0.27186 0.47706 0.00307 -0.04744 0.00653 0.01237 0.00566 0.27101 0.48711 0.02882 -0.03952 0.00685 0.01271 0.00606 0.27100 0.48677 -0.00036 -0.04996 0.01497 0.00423 0.00535 1.09542 0.89595 0.27132 0.25783 0.25540 0.85940 0.62246 0.60611 0.60235 0.67582 0.42594 0.38588 0.38748 -0.33085 0.06519 -0.04128 -0.04806 0.00796 0.00655 0.00939 0.00635 0.00770 1.13272 0.85353 0.20059 0.09138 0.17220 0.66065 0.41739 0.20778 0.35217 0.30091 0.01439 0.06933 0.05153 0.10800 0.13286 0.04101 0.12840 0.02386 0.03085 0.01648 0.02310 0.01709 1.10441 0.88470 0.21719 0.18736 0.23160 0.74701 0.50598 0.46603 0.53392 0.47843 0.24786 0.35513 0.22290 -0.38827 -0.03164 -0.09988 -0.05367 0.01418 0.01578 0.01022 0.00789 0.00834 1.10448 0.88463 0.21551 0.18618 0.23149 0.76023 0.49732 0.45071 0.52246 0.46401 0.21175 0.30305 0.27264 -0.15121 0.11225 -0.13731 0.15149 0.01570 0.01656 0.00779 0.01061 0.00938 1.10447 0.88463 0.21530 0.18190 0.23610 0.75966 0.49747 0.44431 0.52854 0.46319 0.28925 0.32895 0.17546 -0.24900 0.05333 0.10390 -0.04929 0.01787 0.01580 0.01298 0.00628 0.00727 1.10440 0.88469 0.21608 0.18841 0.23500 0.75489 0.50020 0.46064 0.52757 0.46032 0.28612 0.32216 0.16652 0.15003 0.10806 0.02893 0.01510 0.01743 0.01495 0.01187 0.00597 0.00743 1.10440 0.88470 0.22004 0.18845 0.23111 0.75484 0.50648 0.46078 0.52147 0.45815 0.22011 0.29856 0.25476 0.04681 -0.01458 0.05035 0.10298 0.01553 0.01555 0.00783 0.00956 0.00920 1.10446 0.88466 0.21827 0.18245 0.23401 0.76087 0.50365 0.44832 0.52773 0.46254 0.22764 0.31081 0.21504 0.30376 -0.03282 0.01718 0.02589 0.01321 0.01785 0.01191 0.00775 0.00822 0.27183 0.48987 0.01421 -0.06457 0.01222 0.00748 0.00473 0.27189 0.49044 0.01567 -0.06224 0.00585 0.00520 0.01342 1.10442 0.88466 0.22195 0.18014 0.23392 0.73940 0.51143 0.44951 0.53698 0.55130 0.24980 0.42537 0.25251 -0.22987 -0.13660 -0.06077 -0.13117 0.01335 0.01771 0.00834 0.00893 0.00890 1.10445 0.88464 0.22112 0.17729 0.23656 0.75456 0.50827 0.43568 0.52614 0.47598 0.28686 0.35964 0.14321 -0.02303 0.06630 0.09868 0.09951 0.01909 0.01541 0.01253 0.00675 0.00629 1.10447 0.88462 0.22085 0.17965 0.23317 0.75849 0.50337 0.44078 0.52518 0.46291 0.17757 0.32999 0.26186 -0.20941 -0.03948 -0.15372 0.13936 0.01480 0.01938 0.00736 0.00930 0.00899 1.10441 0.88466 0.22525 0.18069 0.23289 0.75444 0.51397 0.44860 0.52302 0.46959 0.20852 0.31372 0.24101 0.07137 0.03348 0.02933 0.11729 0.01471 0.01804 0.00741 0.00894 0.00878 1.10441 0.88466 0.22193 0.18074 0.23603 0.75470 0.50801 0.44905 0.52889 0.47090 0.28139 0.33614 0.15585 0.11659 0.10257 0.02775 0.02938 0.01821 0.01539 0.01109 0.00623 0.00687 1.10445 0.88464 0.22484 0.17610 0.23441 0.75906 0.51304 0.43921 0.52803 0.46670 0.20728 0.32183 0.22348 0.30789 -0.02172 0.00291 0.03208 0.01357 0.01858 0.00992 0.00808 0.00849 0.27161 0.48773 0.01247 -0.06184 0.00642 0.00524 0.01276 0.27155 0.48719 0.01042 -0.06600 0.01313 0.00694 0.00428 1.10438 0.88479 0.22704 0.21656 0.19355 0.74040 0.53574 0.51831 0.47421 0.54200 0.32780 0.28984 0.20718 0.10070 0.00128 0.01506 -0.04794 0.01054 0.00851 0.01744 0.00525 0.01368 0.27115 0.46753 0.01336 0.00696 0.01174 0.00653 0.00395 0.27015 0.46832 -0.00117 0.00087 0.00818 0.00911 0.00445 0.26975 0.46631 -0.01467 -0.00028 0.00486 0.00747 0.00959 1.10440 0.88475 0.23290 0.21198 0.19093 0.74341 0.54752 0.50759 0.46967 0.52702 0.34026 0.27260 0.21152 0.13156 0.01118 -0.00095 -0.01691 0.00995 0.00902 0.01864 0.00526 0.01258 0.26986 0.47065 -0.00427 -0.00173 0.00855 0.00956 0.00369 0.27032 0.46660 -0.00406 -0.00149 0.01117 0.00578 0.00477 0.26955 0.47152 -0.01721 -0.00128 0.00621 0.00658 0.00923 0.25933 0.37957 -0.11715 0.02252 0.02312 0.01141 0.00923 0.27302 0.47983 0.02018 -0.01750 0.00582 0.00509 0.01368 0.27334 0.48308 0.03064 -0.02971 0.01266 0.00719 0.00472 0.27181 0.49019 0.01243 -0.03342 0.00711 0.00755 0.00959 0.27249 0.47570 0.01085 -0.02833 0.00655 0.00505 0.01283 0.27155 0.48779 0.00861 -0.03727 0.00663 0.00663 0.01096 0.27220 0.47959 0.00552 -0.03836 0.01306 0.00679 0.00428 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 42 43 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.483305 -0.198230 0.168404 0.375026 -0.232519 -0.585022 0.272179 0.270890 0.226956 0.267994 -0.024299 -0.046223 0.334551 -0.139717 -0.028370 -0.466758 -0.347069 -0.453408 0.264224 0.259767 0.159800 -0.415939 0.120517 -0.410106 -0.446778 -0.462850 0.265609 0.272491 -0.386319 0.218779 0.240088 0.256981 -0.424867 0.243683 0.246897 0.255396 0.411974 0.219883 0.218062 0.234740 0.244864 0.245101 0.256926 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 72 73 74 75 76 77 78 79 80 81 O O O O O V V V V V -0.404621 -0.393152 -0.390399 -0.376298 -0.376074 -0.071681 -0.021844 -0.015664 -0.005969 -0.001782 1.163716 1.138783 1.140993 1.129790 1.119017 1.109389 1.210541 1.269815 0.560062 0.887521 8.503344070519D+02 8.7653 18.6895 -1.0186 20.6680 -79.7673 -32.8868 -105.4007 29.3559 -4.0336 -15.3569 -7.0823 39.7981 -32.7158 29.3559 -4.0336 -15.3569 -802.3212 -414.6806 -48.5737 -192.7991 -189.4695 -22.5878 -261.1209 -249.1105 -69.4512 -61.5129 -7842.0605 -4012.7433 -2482.2493 -1618.8567 -139.3979 -1304.1585 455.8412 -72.3918 438.7712 -2072.1525 -1672.2692 -1344.1527 -126.1192 -208.9550 -523.7162 0 -854.139153 5.775E-9 7.229E-6 -5.2655526,29.5889257,-24.3233731,21.8254023,-2.9989084,-11.4175145 C01 [X(C20H21B1N1)] -1.6411814 2.7770163 -0.5569046 -0.000000857 0.000009057 0.000015411 -0.000001120 0.000006053 0.000010994 -0.000000400 0.000003128 0.000005617 0.000001173 0.000003634 0.000004581 0.000002091 0.000006974 0.000008578 0.000000937 0.000009505 0.000014219 -0.000001703 0.000010899 0.000019699 -0.000002548 0.000005408 0.000012069 0.000003675 0.000007648 0.000007436 0.000001389 0.000012021 0.000017525 0.000002564 0.000001297 -0.000001364 -0.000001302 -0.000000159 0.000000656 0.000000975 0.000000897 0.000000515 -0.000001426 -0.000002240 -0.000001805 0.000005306 0.000005636 0.000002165 0.000000343 -0.000001022 -0.000002268 0.000007105 0.000006791 0.000001631 0.000004674 0.000003662 -0.000000494 -0.000001401 -0.000003567 -0.000003916 0.000010340 0.000010429 0.000003043 -0.000004016 -0.000005209 -0.000003407 -0.000008134 -0.000007356 -0.000001264 -0.000002484 -0.000007597 -0.000009176 -0.000010527 -0.000011840 -0.000004806 -0.000004997 -0.000011842 -0.000012671 -0.000009068 -0.000014117 -0.000010537 -0.000013927 -0.000013468 -0.000003156 -0.000003643 -0.000013694 -0.000017174 0.000000352 -0.000000841 -0.000001152 0.000002074 0.000001750 0.000000469 0.000000825 -0.000002741 -0.000005461 -0.000003337 -0.000002755 0.000000339 0.000008411 0.000003824 -0.000004936 0.000009107 0.000001485 -0.000009785 0.000010385 0.000006843 -0.000002793 0.000009742 0.000005044 -0.000004212 0.000000962 -0.000001506 -0.000003416 -0.000004540 -0.000005742 -0.000003301 0.000006778 0.000008065 0.000003853 0.000006117 0.000004552 -0.000000847 0.000000804 -0.000006161 -0.000010669 -0.000011023 -0.000017419 -0.000013365 -0.000009677 -0.000005326 0.000003174 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:43nC3C3C3C3C3C3HHHHN4BC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s11;s14;s15;s18;s23;s26;s22;/rC:-.767,1.0821,.758;.6152,.9904,.667;1.4086,2.0862,.2957;.7232,3.2779,.0342;-.6492,3.4082,.1595;-1.399,2.2941,.5162;-1.3495,.2111,1.0332;1.0994,.0442,.8805;-1.1479,4.3546,-.0099;-2.4747,2.3811,.6074;1.5217,4.478,-.3189;2.9737,1.8957,.1676;3.7441,1.1244,1.2687;4.9589,.4736,.9867;3.2563,1.0515,2.5862;5.6471,-.2241,1.9689;3.9548,.3782,3.5781;5.1486,-.2656,3.2673;6.5726,-.7334,1.7261;3.5681,.3461,4.5902;3.7079,2.514,-1.0722;3.0946,2.523,-2.3399;4.9882,3.0849,-.9627;3.7366,3.0593,-3.4478;5.6212,3.6478,-2.0635;4.9985,3.6294,-3.3074;3.2575,3.0325,-4.4197;6.604,4.0916,-1.9553;.9815,5.2605,-1.4689;.0494,5.7407,-1.1815;1.7164,6.0176,-1.736;.8196,4.581,-2.3029;1.7944,5.3394,.8709;2.4896,6.1254,.5785;.8546,5.7682,1.2133;2.2268,4.7188,1.6538;2.4282,4.1106,-.639;5.3583,.4983,-.0215;2.3206,1.5392,2.8402;5.6899,-.803,4.038;5.4882,3.0915,.0001;5.4993,4.0554,-4.1694;2.1077,2.0839,-2.4589; Gaussian 16 GINC-IRENE3547 ZOUBRITL Me_Ph-H+ 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 0 0 265.03169999999983 AuxInfo=1/0/N:29,33,18,26,16,17,24,25,1,6,14,15,22,23,2,5,13,21,3,4,12,11/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4/rA:43nC3C3C3C3C3C3HHHHN4BC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s12;s13;s13;s14;s15;s16s17;s16;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s11;s29;s29;s29;s11;s33;s33;s33;s11;s14;s15;s18;s23;s26;s22;/rC:-.767,1.0821,.758;.6152,.9904,.667;1.4086,2.0862,.2957;.7232,3.2779,.0342;-.6492,3.4082,.1595;-1.399,2.2941,.5162;-1.3495,.2111,1.0332;1.0994,.0442,.8805;-1.1479,4.3546,-.0099;-2.4747,2.3811,.6074;1.5217,4.478,-.3189;2.9737,1.8957,.1676;3.7441,1.1244,1.2687;4.9589,.4736,.9867;3.2563,1.0515,2.5862;5.6471,-.2241,1.9689;3.9548,.3782,3.5781;5.1486,-.2656,3.2673;6.5726,-.7334,1.7261;3.5681,.3461,4.5902;3.7079,2.514,-1.0722;3.0946,2.523,-2.3399;4.9882,3.0849,-.9627;3.7366,3.0593,-3.4478;5.6212,3.6478,-2.0635;4.9985,3.6294,-3.3074;3.2575,3.0325,-4.4197;6.604,4.0916,-1.9553;.9815,5.2605,-1.4689;.0494,5.7407,-1.1815;1.7164,6.0176,-1.736;.8196,4.581,-2.3029;1.7944,5.3394,.8709;2.4896,6.1254,.5785;.8546,5.7682,1.2133;2.2268,4.7188,1.6538;2.4282,4.1106,-.639;5.3583,.4983,-.0215;2.3206,1.5392,2.8402;5.6899,-.803,4.038;5.4882,3.0915,.0001;5.4993,4.0554,-4.1694;2.1077,2.0839,-2.4589; Me_Ph-H+ 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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3883 1.3882 1.0833 1.4029 1.0841 1.3994 1.5818 1.3843 1.4841 1.3894 1.0831 1.0831 1.4922 1.494 1.0292 1.5495 1.5679 1.4067 1.4068 1.3875 1.0847 1.3875 1.0853 1.3915 1.0839 1.3914 1.0839 1.0843 1.4083 1.4061 1.3883 1.0866 1.389 1.0849 1.3919 1.0839 1.3912 1.0839 1.0841 1.0872 1.0884 1.0879 1.0894 1.0883 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9703 119.928 120.0946 121.9274 119.2992 118.7716 115.9515 119.1361 124.895 123.2886 118.0031 118.6119 118.8668 121.6398 119.493 119.9427 120.506 119.5507 114.3691 112.0211 105.0258 112.1799 105.4491 107.0226 119.6251 118.6782 121.6922 121.1448 121.2613 117.5938 121.2722 119.5883 119.1275 121.3381 119.6575 119.001 119.8573 120.0853 120.0571 119.7881 120.1493 120.0605 120.1303 119.9448 119.9247 120.6833 121.6621 117.653 121.2913 119.4436 119.2535 121.1794 119.4226 119.3969 119.806 120.1082 120.0857 119.9594 120.0033 120.0341 120.0891 119.9701 119.9401 109.7738 108.0248 108.4945 109.662 110.5489 110.289 108.5868 108.6733 108.4567 110.5624 110.541 109.9607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 D106 D107 D108 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 42 -1.9012 178.5962 179.0667 -0.4359 1.1664 -178.561 -179.8031 0.4696 0.515 -178.0421 -179.9798 1.4631 1.6481 178.0228 -179.8885 -3.5138 -45.0534 135.7019 136.5285 -42.7162 -2.3702 177.408 -178.7241 1.0542 135.5536 -95.3771 20.4422 -47.8982 81.1711 -163.0096 0.8937 -179.3763 -178.8894 0.8405 69.0459 -171.4168 -51.8557 -59.9439 59.5935 179.1546 -176.0901 -56.5528 63.0083 172.5216 -67.1606 52.3563 -57.2722 63.0456 -177.4375 57.9206 178.2384 -62.2447 154.3637 -25.7611 -26.4151 153.46 -36.8625 142.6694 143.9092 -36.5589 -179.6319 -0.9014 0.4885 179.219 -179.0253 0.292 0.8542 -179.8285 -1.2728 178.9025 179.9909 0.1662 -1.4009 179.1218 179.2774 -0.1999 0.7212 -179.4542 -179.4541 0.3705 0.5982 -179.2264 -179.924 0.2513 -179.5791 -0.8291 0.8707 179.6207 -179.0258 0.5871 0.5197 -179.8674 -1.5087 178.3784 179.739 -0.374 -1.2634 179.3859 179.1236 -0.2271 0.7486 -179.5565 -179.1385 0.5564 0.6204 -179.0746 179.9709 0.2759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00345 0.00361 0.00867 0.00973 0.01195 0.01433 0.01546 0.01720 0.01752 0.01788 0.01804 0.01833 0.02019 0.02207 0.02277 0.02354 0.02389 0.02417 0.02497 0.02568 0.02671 0.02752 0.02775 0.02787 0.02813 0.02838 0.02841 0.02879 0.02886 0.02955 0.03067 0.03427 0.04060 0.04592 0.04710 0.04798 0.04882 0.05152 0.05645 0.06506 0.11008 0.11101 0.11257 0.11515 0.11738 0.11895 0.12047 0.12201 0.12369 0.12407 0.12448 0.12698 0.12784 0.12997 0.13118 0.13657 0.14363 0.14704 0.15795 0.15976 0.17577 0.17824 0.18024 0.18480 0.18825 0.19319 0.19376 0.19397 0.19426 0.19460 0.19536 0.19793 0.20794 0.20982 0.21269 0.22664 0.25554 0.27373 0.27572 0.29394 0.29954 0.30179 0.31607 0.32397 0.33968 0.35090 0.35197 0.35321 0.35494 0.35625 0.35737 0.35866 0.35948 0.36023 0.36145 0.36187 0.36197 0.36228 0.36290 0.36358 0.36381 0.36403 0.36432 0.36577 0.36839 0.39609 0.40251 0.41475 0.41586 0.42092 0.42295 0.43619 0.46979 0.47134 0.47359 0.47530 0.47719 0.48378 0.51474 0.51529 0.51924 0.73087 Angle between quadratic step and forces= 69.01 degrees. 1 2 0.00013007 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.62343 2.62324 2.04717 2.65116 2.04870 2.64450 2.98916 2.61589 2.80453 2.62566 2.04670 2.04676 2.81978 2.82319 1.94493 2.92813 2.96297 2.65826 2.65847 2.62192 2.04987 2.62194 2.05090 2.62953 2.04823 2.62945 2.04836 2.04907 2.66136 2.65706 2.62346 2.05343 2.62476 2.05011 2.63022 2.04819 2.62897 2.04819 2.04867 2.05444 2.05679 2.05583 2.05859 2.05652 2.05718 2.09388 2.09314 2.09605 2.12803 2.08216 2.07296 2.02373 2.07932 2.17983 2.15179 2.05954 2.07017 2.07462 2.12302 2.08555 2.09340 2.10323 2.08655 1.99612 1.95514 1.83305 1.95791 1.84043 1.86790 2.08785 2.07133 2.12393 2.11438 2.11641 2.05240 2.11660 2.08721 2.07917 2.11775 2.08842 2.07696 2.09190 2.09588 2.09539 2.09070 2.09700 2.09545 2.09667 2.09343 2.09308 2.10632 2.12340 2.05343 2.11693 2.08468 2.08137 2.11498 2.08432 2.08387 2.09101 2.09628 2.09589 2.09369 2.09445 2.09499 2.09595 2.09387 2.09335 1.91591 1.88539 1.89359 1.91396 1.92944 1.92491 1.89520 1.89671 1.89293 1.92968 1.92931 1.91918 -0.03318 3.11709 3.12530 -0.00761 0.02036 -3.11648 -3.13816 0.00820 0.00899 -3.10742 -3.14124 0.02554 0.02877 3.10708 -3.13965 -0.06133 -0.78633 2.36845 2.38287 -0.74554 -0.04137 3.09635 -3.11932 0.01840 2.36586 -1.66464 0.35678 -0.83598 1.41670 -2.84505 0.01560 -3.13071 -3.12221 0.01467 1.20508 -2.99179 -0.90505 -1.04622 1.04010 3.12684 -3.07335 -0.98703 1.09970 3.01107 -1.17217 0.91379 -0.99959 1.10035 -3.09687 1.01091 3.11085 -1.08637 2.69415 -0.44962 -0.46103 2.67838 -0.64337 2.49005 2.51169 -0.63807 -3.13517 -0.01573 0.00853 3.12796 -3.12458 0.00510 0.01491 -3.13860 -0.02221 3.12244 3.14143 0.00290 -0.02445 3.12627 3.12898 -0.00349 0.01259 -3.13207 -3.13206 0.00647 0.01044 -3.12809 -3.14027 0.00439 -3.13425 -0.01447 0.01520 3.13497 -3.12459 0.01025 0.00907 -3.13928 -0.02633 3.11329 3.13704 -0.00653 -0.02205 3.13087 3.12630 -0.00396 0.01307 -3.13385 -3.12656 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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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00005 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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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00013 0.00012 0.00012 0.00011 0.00009 0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00021 -0.00023 -0.00022 -0.00020 -0.00022 -0.00021 -0.00019 -0.00021 -0.00020 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 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 2.62343 2.62324 2.04717 2.65115 2.04870 2.64450 2.98916 2.61588 2.80453 2.62566 2.04670 2.04676 2.81977 2.82319 1.94493 2.92813 2.96297 2.65826 2.65847 2.62192 2.04987 2.62194 2.05090 2.62953 2.04823 2.62945 2.04836 2.04907 2.66136 2.65706 2.62346 2.05343 2.62476 2.05011 2.63022 2.04819 2.62897 2.04819 2.04867 2.05444 2.05679 2.05584 2.05859 2.05652 2.05718 2.09388 2.09314 2.09605 2.12803 2.08216 2.07296 2.02374 2.07932 2.17982 2.15179 2.05953 2.07017 2.07462 2.12301 2.08555 2.09340 2.10323 2.08655 1.99614 1.95513 1.83304 1.95789 1.84044 1.86790 2.08786 2.07131 2.12394 2.11438 2.11640 2.05240 2.11660 2.08721 2.07917 2.11775 2.08842 2.07696 2.09190 2.09588 2.09539 2.09070 2.09700 2.09545 2.09667 2.09343 2.09308 2.10631 2.12341 2.05343 2.11693 2.08468 2.08136 2.11498 2.08432 2.08387 2.09101 2.09628 2.09589 2.09369 2.09445 2.09499 2.09595 2.09387 2.09335 1.91591 1.88537 1.89359 1.91395 1.92945 1.92492 1.89518 1.89670 1.89294 1.92968 1.92931 1.91918 -0.03317 3.11710 3.12531 -0.00760 0.02035 -3.11648 -3.13816 0.00819 0.00900 -3.10739 -3.14123 0.02556 0.02875 3.10704 -3.13969 -0.06139 -0.78638 2.36840 2.38284 -0.74556 -0.04135 3.09637 -3.11928 0.01844 2.36599 -1.66453 0.35690 -0.83587 1.41679 -2.84497 0.01560 -3.13071 -3.12221 0.01467 1.20487 -2.99202 -0.90527 -1.04641 1.03988 3.12663 -3.07354 -0.98725 1.09950 3.01105 -1.17220 0.91377 -0.99960 1.10033 -3.09688 1.01089 3.11082 -1.08639 2.69417 -0.44961 -0.46102 2.67838 -0.64332 2.49010 2.51174 -0.63802 -3.13518 -0.01575 0.00852 3.12796 -3.12457 0.00512 0.01491 -3.13859 -0.02222 3.12244 3.14143 0.00290 -0.02445 3.12626 3.12898 -0.00349 0.01259 -3.13206 -3.13206 0.00647 0.01044 -3.12809 -3.14027 0.00439 -3.13425 -0.01447 0.01520 3.13497 -3.12459 0.01024 0.00907 -3.13928 -0.02633 3.11329 3.13704 -0.00653 -0.02205 3.13088 3.12630 -0.00396 0.01306 -3.13386 -3.12656 0.00971 0.01083 -3.12544 3.14109 0.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000727 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.604069e-10 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 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 21 21 22 22 23 23 24 24 25 25 26 29 29 29 33 33 33 2 6 7 3 8 4 12 5 11 6 9 10 29 33 37 13 21 14 15 16 38 17 39 18 19 18 20 40 22 23 24 43 25 41 26 27 26 28 42 30 31 32 34 35 36 1.3883 1.3882 1.0833 1.4029 1.0841 1.3994 1.5818 1.3843 1.4841 1.3894 1.0831 1.0831 1.4922 1.494 1.0292 1.5495 1.5679 1.4067 1.4068 1.3875 1.0847 1.3875 1.0853 1.3915 1.0839 1.3914 1.0839 1.0843 1.4083 1.4061 1.3883 1.0866 1.389 1.0849 1.3919 1.0839 1.3912 1.0839 1.0841 1.0872 1.0884 1.0879 1.0894 1.0883 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 29 29 33 3 3 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 11 11 11 30 30 31 11 11 11 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 29 29 29 33 33 33 33 33 33 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 29 33 37 33 37 37 13 21 21 14 15 15 16 38 38 17 39 39 18 19 19 18 20 20 17 40 40 22 23 23 24 43 43 25 41 41 26 27 27 26 28 28 25 42 42 30 31 32 31 32 32 34 35 36 35 36 36 119.9703 119.928 120.0946 121.9274 119.2992 118.7716 115.9515 119.1361 124.895 123.2886 118.0031 118.6119 118.8668 121.6398 119.493 119.9427 120.506 119.5507 114.3691 112.0211 105.0258 112.1799 105.4491 107.0226 119.6251 118.6782 121.6922 121.1448 121.2613 117.5938 121.2722 119.5883 119.1275 121.3381 119.6575 119.001 119.8573 120.0853 120.0571 119.7881 120.1493 120.0605 120.1303 119.9448 119.9247 120.6833 121.6621 117.653 121.2913 119.4436 119.2535 121.1794 119.4226 119.3969 119.806 120.1082 120.0857 119.9594 120.0033 120.0341 120.0891 119.9701 119.9401 109.7738 108.0248 108.4945 109.662 110.5489 110.289 108.5868 108.6733 108.4567 110.5624 110.541 109.9607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 33 33 33 37 37 37 4 4 4 29 29 29 37 37 37 3 3 21 21 3 3 13 13 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 19 19 15 15 20 20 12 12 23 23 12 12 22 22 21 21 43 43 21 21 41 41 22 22 27 27 23 23 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 13 21 13 21 6 9 6 9 29 33 37 29 33 37 1 10 1 10 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 15 14 15 22 23 22 23 16 38 16 38 17 39 17 39 18 19 18 19 18 20 18 20 17 40 17 40 16 40 16 40 24 43 24 43 25 41 25 41 26 27 26 27 26 28 26 28 25 42 25 42 24 42 24 -1.9012 178.5962 179.0667 -0.4359 1.1664 -178.561 -179.8031 0.4696 0.515 -178.0421 -179.9798 1.4631 1.6481 178.0228 -179.8885 -3.5138 -45.0534 135.7019 136.5285 -42.7162 -2.3702 177.408 -178.7241 1.0542 135.5536 -95.3771 20.4422 -47.8982 81.1711 -163.0096 0.8937 -179.3763 -178.8894 0.8405 69.0459 -171.4168 -51.8557 -59.9439 59.5935 179.1546 -176.0901 -56.5528 63.0083 172.5216 -67.1606 52.3563 -57.2722 63.0456 -177.4375 57.9206 178.2384 -62.2447 154.3637 -25.7611 -26.4151 153.46 -36.8625 142.6694 143.9092 -36.5589 -179.6319 -0.9014 0.4885 179.219 -179.0253 0.292 0.8542 -179.8285 -1.2728 178.9025 179.9909 0.1662 -1.4009 179.1218 179.2774 -0.1999 0.7212 -179.4542 -179.4541 0.3705 0.5982 -179.2264 -179.924 0.2513 -179.5791 -0.8291 0.8707 179.6207 -179.0258 0.5871 0.5197 -179.8674 -1.5087 178.3784 179.739 -0.374 -1.2634 179.3859 179.1236 -0.2271 0.7486 -179.5565 -179.1385 0.5564 0.6204 -179.0746 179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.388260 0.000000 2.440384 1.402932 0.000000 2.750686 2.375891 1.399408 0.000000 2.404775 2.775290 2.449691 1.384268 0.000000 1.388158 2.404089 2.823952 2.388270 1.389439 0.000000 1.083318 2.145110 3.415728 3.833952 3.387480 2.146783 0.000000 2.139074 1.084124 2.146548 3.363762 3.859303 3.381863 2.459297 0.000000 3.382919 3.858074 3.431446 2.159210 1.083068 2.141335 4.277502 4.941956 0.000000 2.150939 3.389042 3.907018 3.370401 2.141975 1.083099 2.481193 4.279045 2.456869 0.000000 4.234414 3.735927 2.472067 1.484092 2.467044 3.741286 5.317727 4.612579 2.690274 4.607240 0.000000 3.873406 2.575120 1.581796 2.644444 3.925972 4.404619 4.719834 2.729358 4.802632 5.487662 3.002215 0.000000 4.540090 3.188995 2.706695 3.909929 5.074191 5.327853 5.180155 2.883056 6.000068 6.378910 4.325080 1.549501 0.000000 5.762660 4.385950 3.960092 5.168427 6.383350 6.630122 6.314000 3.884770 7.303999 7.683832 5.436377 2.575730 1.406689 0.000000 4.419273 3.265312 3.119455 4.229237 5.166846 5.244152 4.932677 2.928538 6.086673 6.207120 4.815572 2.577297 1.406801 2.406479 0.000000 6.656785 5.337551 5.108981 6.344450 7.490748 7.622298 7.072274 4.683818 8.429256 8.637417 6.660541 3.858161 2.435185 1.387462 2.779242 0.000000 5.544689 4.472355 4.491607 5.604558 6.485765 6.458302 5.885577 3.942323 7.397542 7.360423 6.157545 3.859685 2.436078 2.780726 1.387472 2.411670 0.000000 6.565577 5.374980 5.324370 6.526398 7.534604 7.549311 6.887925 4.710500 8.469511 8.496783 6.965445 4.360044 2.810552 2.404910 2.404039 1.391488 1.391444 0.000000 7.622471 6.291484 6.054959 7.291677 8.471218 8.612532 8.008172 5.592418 9.407837 9.633546 7.540053 4.721570 3.414807 2.146521 3.863054 1.083876 3.393809 2.149844 0.000000 5.832709 4.952396 5.112160 6.119338 6.840598 6.713055 6.070729 4.466296 7.711689 7.517991 6.734967 4.723803 3.415993 3.864653 2.147264 3.393919 1.083945 2.149898 4.288929 0.000000 5.042339 3.861469 2.709413 3.273615 4.615376 5.352772 5.942503 4.088713 5.300539 6.408151 3.033903 1.567939 2.722519 3.157075 3.965718 4.528302 5.123260 5.350989 5.155794 6.064814 0.000000 5.156061 4.187749 3.159029 3.439448 4.587655 5.329311 6.039185 4.527265 5.175161 6.302691 3.221888 2.587560 3.924280 4.329204 5.143743 5.712036 6.353171 6.590616 6.263629 7.279377 1.408333 0.000000 6.332010 5.115221 3.923528 4.384234 5.757134 6.603693 7.239349 5.269348 6.338146 7.658731 3.791048 2.598051 3.220295 3.258770 4.441705 4.469593 5.386325 5.398540 4.931433 6.352291 1.406057 2.408003 0.000000 6.471545 5.563708 4.514436 4.610105 5.689468 6.532463 7.352516 5.897460 6.111928 7.448873 4.087640 3.873873 5.097973 5.276800 6.377414 6.615954 7.523238 7.625060 7.014028 8.485236 2.437558 1.388277 2.782652 0.000000 7.439887 6.290953 5.074369 5.341079 6.657078 7.600618 8.365961 6.488376 7.108945 8.618674 4.531933 3.880240 4.581925 4.451665 5.826895 5.590310 6.730075 6.629860 5.870330 7.706287 2.434828 2.779430 1.388963 2.411269 0.000000 7.500557 6.478721 5.315199 5.437723 6.630678 7.571755 8.415639 6.752490 7.012742 8.528443 4.662608 4.379657 5.365610 5.329195 6.664550 6.565778 7.685716 7.643370 6.844591 8.671713 2.811774 2.405307 2.407192 1.391853 1.391191 0.000000 6.841775 6.084926 5.152545 5.130340 6.030994 6.825774 7.675842 6.455986 6.371973 7.652135 4.681778 4.734525 6.019583 6.218656 7.280596 7.558372 8.455527 8.575761 7.933621 9.406974 3.417215 2.147480 3.866387 1.083857 3.393654 2.150460 0.000000 8.411360 7.235955 6.006683 6.261349 7.586118 8.566646 9.340606 7.397560 7.996660 9.587351 5.353253 4.744217 5.232323 4.944805 6.408929 5.910939 7.171149 6.955465 6.069085 8.129443 3.414067 3.863273 2.146983 3.393447 1.083853 2.149314 4.288819 0.000000 5.047311 4.788505 3.656785 2.501309 2.956643 4.290262 6.098340 5.722190 2.735601 4.954520 1.492162 4.238950 5.677476 6.690593 6.271715 7.979160 7.625594 8.386557 8.797457 8.219141 3.890288 3.566215 4.587333 4.043815 4.947848 4.709315 4.341855 5.763371 0.000000 5.111887 5.128626 4.169522 2.827954 2.779765 4.105989 6.118695 6.148585 2.174316 4.567145 2.122755 5.015531 6.400360 7.519743 6.816800 8.765730 8.164727 9.048185 9.639507 8.648445 4.879409 4.579170 5.611875 5.091352 6.016863 5.785421 5.302115 6.803059 1.087162 0.000000 6.061878 5.679731 4.435970 3.409648 3.999722 5.351810 7.126199 6.550436 3.734842 6.023370 2.101485 4.711069 6.089578 6.975849 6.761275 8.254393 8.065530 8.734505 9.008028 8.695682 4.084374 3.804791 4.461358 3.970313 4.579371 4.352638 4.299783 5.258044 1.088404 1.778432 0.000000 4.912188 4.664228 3.650197 2.677627 3.097840 4.254355 5.910229 5.549392 3.029918 4.915551 2.107120 4.237275 5.766946 6.695258 6.503778 8.040052 7.879095 8.559088 8.807566 8.544261 3.758983 3.067968 4.627331 3.483599 4.897271 4.402062 3.580793 5.815520 1.087901 1.787663 1.785867 0.000000 4.969708 4.510608 3.326039 2.469236 3.194825 4.426881 6.017424 5.340625 3.225360 5.200619 1.493968 3.707330 4.661069 5.805428 4.844120 6.855735 6.050604 6.957681 7.774382 6.473936 3.926845 4.464507 4.318006 5.255700 5.110397 5.536150 5.954215 5.716375 2.478233 2.723662 2.694780 3.405671 0.000000 6.006082 5.467137 4.190877 3.394814 4.172681 5.459320 7.065725 6.245440 4.088255 6.218177 2.110955 4.277117 5.201955 6.181168 5.510324 7.226292 6.646451 7.425990 8.064190 7.117392 4.153498 4.675535 4.226470 5.212235 4.788036 5.255959 5.927688 5.242617 2.685949 3.033156 2.442591 3.671065 1.089360 0.000000 4.979641 4.814908 3.834829 2.758473 2.990306 4.199326 5.980970 5.738931 2.739526 4.787958 2.111244 4.536560 5.469646 6.702909 5.468120 7.710147 6.652496 7.685306 8.673451 6.940120 4.894390 5.307958 5.387184 6.113146 6.160642 6.494905 6.707383 6.775465 2.732793 2.526726 3.082731 3.711453 1.088264 1.789915 0.000000 4.794897 4.179940 3.073138 2.638210 3.496061 4.507775 5.787433 4.870434 3.780171 5.353938 2.108741 3.276660 3.920454 5.092203 3.921518 6.019101 5.052692 5.998690 6.972589 5.435219 3.806036 4.639425 4.140137 5.573144 5.146512 5.786442 6.386948 5.707773 3.405224 3.718122 3.665794 4.201805 1.088613 1.789969 1.782765 0.000000 4.618788 3.837752 2.451803 2.013404 3.256041 4.391107 5.680968 4.539898 3.639256 5.346399 1.029211 2.419490 3.779999 4.719639 4.521742 5.995994 5.834860 6.466161 6.799555 6.543358 2.091534 2.420245 2.776760 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4.664003 5.521766 3.264187 2.771965 4.182542 4.753388 5.276235 6.120413 6.539638 6.896164 6.736960 7.405611 2.160713 1.086627 3.396754 2.140663 3.866018 3.386047 2.463013 4.949856 3.512742 4.386442 4.018654 2.814115 4.667335 5.070065 5.350696 4.885835 2.742679 4.361346 5.331301 7.960920 4.299957 4.279643 0.000000 0.3257395 0.2700863 0.1756868 1 -854.139152989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 1.45D+02 3.98D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 1.30D+01 7.09D-01. 129 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 3.13D-01 9.12D-02. 129 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 3.40D-03 7.28D-03. 129 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 2.64D-05 4.37D-04. 129 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 1.72D-07 2.86D-05. 128 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 1.10D-09 3.05D-06. 61 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 6.62D-12 2.80D-07. 3 vectors produced by pass 8 Test12= 4.17D-14 1.00D-09 XBig12= 3.98D-14 1.89D-08. 1 vectors produced by pass 9 Test12= 4.17D-14 1.00D-09 XBig12= 2.31D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.39D-15 Solved reduced A of dimension 967 with 132 vectors. Isotropic polarizability for W= 0.000000 284.39 Bohr**3. 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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 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 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 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 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 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 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|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 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|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|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 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88464 0.23826 0.23255 0.16761 0.75738 0.53276 0.52519 0.42894 0.46910 0.18365 0.22137 0.34453 0.23513 0.08445 -0.01643 0.03162 0.00390 0.00883 0.00656 0.01753 0.02128 1.10447 0.88462 0.23897 0.23008 0.16486 0.75980 0.53238 0.52283 0.41856 0.46070 0.17731 0.26634 0.34243 -0.17722 0.10269 0.08616 0.02357 0.00450 0.01033 0.00527 0.01904 0.02053 1.10442 0.88467 0.24348 0.22254 0.16925 0.74911 0.55987 0.51022 0.42923 0.47522 0.22370 0.20375 0.36556 -0.33748 0.18089 -0.12840 -0.07909 0.00510 0.00744 0.01025 0.01559 0.01626 1.10451 0.88458 0.23159 0.20259 0.19179 0.75384 0.52144 0.48105 0.47864 0.42463 0.15319 0.11146 0.37952 -0.14571 -0.12420 -0.14229 0.03180 0.00585 0.01374 0.01102 0.02442 0.03153 1.10436 0.88464 0.23398 0.23328 0.17657 0.75239 0.52269 0.52439 0.44644 0.45405 0.14359 0.26258 0.35584 0.02836 -0.09626 0.14455 0.00473 0.00478 0.01062 0.00543 0.01941 0.01610 1.10444 0.88465 0.23554 0.23418 0.16704 0.75902 0.53045 0.52794 0.42786 0.45997 0.27095 0.16193 0.33058 0.35411 0.16195 -0.07062 -0.01376 0.00499 0.00497 0.01040 0.02161 0.01683 0.27100 0.48763 0.00330 -0.05854 0.00727 0.01122 0.00594 0.27186 0.47706 0.00307 -0.04744 0.00653 0.01237 0.00566 0.27101 0.48711 0.02882 -0.03952 0.00685 0.01271 0.00606 0.27100 0.48677 -0.00036 -0.04996 0.01497 0.00423 0.00535 1.09542 0.89595 0.27132 0.25783 0.25540 0.85940 0.62246 0.60611 0.60235 0.67582 0.42594 0.38588 0.38748 -0.33085 0.06519 -0.04128 -0.04806 0.00796 0.00655 0.00939 0.00635 0.00770 1.13272 0.85353 0.20059 0.09138 0.17220 0.66065 0.41739 0.20778 0.35217 0.30091 0.01439 0.06933 0.05153 0.10800 0.13286 0.04101 0.12840 0.02386 0.03085 0.01648 0.02310 0.01709 1.10441 0.88470 0.21719 0.18736 0.23160 0.74701 0.50598 0.46603 0.53392 0.47843 0.24786 0.35513 0.22290 -0.38827 -0.03164 -0.09988 -0.05367 0.01418 0.01578 0.01022 0.00789 0.00834 1.10448 0.88463 0.21551 0.18618 0.23149 0.76023 0.49732 0.45071 0.52246 0.46401 0.21175 0.30305 0.27264 -0.15121 0.11225 -0.13731 0.15149 0.01570 0.01656 0.00779 0.01061 0.00938 1.10447 0.88463 0.21530 0.18190 0.23610 0.75966 0.49747 0.44431 0.52854 0.46319 0.28925 0.32895 0.17546 -0.24900 0.05333 0.10390 -0.04929 0.01787 0.01580 0.01298 0.00628 0.00727 1.10440 0.88469 0.21608 0.18841 0.23500 0.75489 0.50020 0.46064 0.52757 0.46032 0.28612 0.32216 0.16652 0.15003 0.10806 0.02893 0.01510 0.01743 0.01495 0.01187 0.00597 0.00743 1.10440 0.88470 0.22004 0.18845 0.23111 0.75484 0.50648 0.46078 0.52147 0.45815 0.22011 0.29856 0.25476 0.04681 -0.01458 0.05035 0.10298 0.01553 0.01555 0.00783 0.00956 0.00920 1.10446 0.88466 0.21827 0.18245 0.23401 0.76087 0.50365 0.44832 0.52773 0.46254 0.22764 0.31081 0.21504 0.30376 -0.03282 0.01718 0.02589 0.01321 0.01785 0.01191 0.00775 0.00822 0.27183 0.48987 0.01421 -0.06457 0.01222 0.00748 0.00473 0.27189 0.49044 0.01567 -0.06224 0.00585 0.00520 0.01342 1.10442 0.88466 0.22195 0.18014 0.23392 0.73940 0.51143 0.44951 0.53698 0.55130 0.24980 0.42537 0.25251 -0.22987 -0.13660 -0.06077 -0.13117 0.01335 0.01771 0.00834 0.00893 0.00890 1.10445 0.88464 0.22112 0.17729 0.23656 0.75456 0.50827 0.43568 0.52614 0.47598 0.28686 0.35964 0.14321 -0.02303 0.06630 0.09868 0.09951 0.01909 0.01541 0.01253 0.00675 0.00629 1.10447 0.88462 0.22085 0.17965 0.23317 0.75849 0.50337 0.44078 0.52518 0.46291 0.17757 0.32999 0.26186 -0.20941 -0.03948 -0.15372 0.13936 0.01480 0.01938 0.00736 0.00930 0.00899 1.10441 0.88466 0.22525 0.18069 0.23289 0.75444 0.51397 0.44860 0.52302 0.46959 0.20852 0.31372 0.24101 0.07137 0.03348 0.02933 0.11729 0.01471 0.01804 0.00741 0.00894 0.00878 1.10441 0.88466 0.22193 0.18074 0.23603 0.75470 0.50801 0.44905 0.52889 0.47090 0.28139 0.33614 0.15585 0.11659 0.10257 0.02775 0.02938 0.01821 0.01539 0.01109 0.00623 0.00687 1.10445 0.88464 0.22484 0.17610 0.23441 0.75906 0.51304 0.43921 0.52803 0.46670 0.20728 0.32183 0.22348 0.30789 -0.02172 0.00291 0.03208 0.01357 0.01858 0.00992 0.00808 0.00849 0.27161 0.48773 0.01247 -0.06184 0.00642 0.00524 0.01276 0.27155 0.48719 0.01042 -0.06600 0.01313 0.00694 0.00428 1.10438 0.88479 0.22704 0.21656 0.19355 0.74040 0.53574 0.51831 0.47421 0.54200 0.32780 0.28984 0.20718 0.10070 0.00128 0.01506 -0.04794 0.01054 0.00851 0.01744 0.00525 0.01368 0.27115 0.46753 0.01336 0.00696 0.01174 0.00653 0.00395 0.27015 0.46832 -0.00117 0.00087 0.00818 0.00911 0.00445 0.26975 0.46631 -0.01467 -0.00028 0.00486 0.00747 0.00959 1.10440 0.88475 0.23290 0.21198 0.19093 0.74341 0.54752 0.50759 0.46967 0.52702 0.34026 0.27260 0.21152 0.13156 0.01118 -0.00095 -0.01691 0.00995 0.00902 0.01864 0.00526 0.01258 0.26986 0.47065 -0.00427 -0.00173 0.00855 0.00956 0.00369 0.27032 0.46660 -0.00406 -0.00149 0.01117 0.00578 0.00477 0.26955 0.47152 -0.01721 -0.00128 0.00621 0.00658 0.00923 0.25933 0.37957 -0.11715 0.02252 0.02312 0.01141 0.00923 0.27302 0.47983 0.02018 -0.01750 0.00582 0.00509 0.01368 0.27334 0.48308 0.03064 -0.02971 0.01266 0.00719 0.00472 0.27181 0.49019 0.01243 -0.03342 0.00711 0.00755 0.00959 0.27249 0.47570 0.01085 -0.02833 0.00655 0.00505 0.01283 0.27155 0.48779 0.00861 -0.03727 0.00663 0.00663 0.01096 0.27220 0.47959 0.00552 -0.03836 0.01306 0.00679 0.00428 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 42 43 C C C C C C H H H H N B C C C C C C H H C C C C C C H H C H H H C H H H H H H H H H H -0.483304 -0.198230 0.168404 0.375026 -0.232519 -0.585022 0.272179 0.270890 0.226956 0.267994 -0.024299 -0.046223 0.334551 -0.139717 -0.028370 -0.466758 -0.347069 -0.453408 0.264224 0.259767 0.159800 -0.415939 0.120517 -0.410106 -0.446778 -0.462850 0.265609 0.272491 -0.386319 0.218779 0.240088 0.256981 -0.424867 0.243683 0.246897 0.255396 0.411974 0.219883 0.218062 0.234740 0.244864 0.245101 0.256926 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 17 18 21 22 23 24 25 26 29 33 C C C C C C N B C C C C C C C C C C C C C C -0.211125 0.072659 0.168404 0.375026 -0.005564 -0.317028 0.387675 -0.046223 0.334551 0.080166 0.189692 -0.202535 -0.087302 -0.218667 0.159800 -0.159013 0.365380 -0.144497 -0.174287 -0.217749 0.329528 0.321107 1.00000 319.037 -14.398 246.040 -7.769 -58.401 288.107 300.098 -7.082 244.699 -5.247 -35.807 274.272 -9.1349 -0.0004 -0.0003 -0.0003 14.9831 18.6079 39.0508 53.9268 59.7410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6969 53.5369 59.3178 65.4679 74.5235 90.1809 101.0296 125.0509 164.5813 183.6725 196.1099 225.3310 242.1069 263.7784 269.1222 284.5686 312.9304 341.1671 371.2809 415.5471 425.6551 429.9847 467.6104 473.4383 502.7020 562.9818 592.6565 621.1722 626.2347 635.6744 638.1463 662.5017 697.7623 722.9257 730.5837 764.0161 768.3752 781.0529 796.7948 798.1543 887.8162 893.4147 899.6232 908.1661 920.7076 946.9006 978.9056 983.4103 1003.6738 1021.3947 1022.3572 1024.8262 1028.0846 1035.3762 1039.8329 1040.6855 1047.1007 1060.1662 1063.9709 1078.3525 1079.5865 1107.3012 1113.6972 1121.7316 1162.5397 1173.7771 1191.0536 1193.5051 1193.9917 1202.1581 1213.5222 1223.6293 1230.0253 1261.0926 1278.0267 1291.4281 1304.6357 1315.7032 1326.1724 1335.9920 1358.5281 1366.8748 1440.6834 1460.3732 1464.9525 1472.2180 1477.0951 1480.9796 1488.9820 1500.1192 1503.6226 1506.0367 1519.8697 1528.6594 1536.4785 1542.1598 1633.8330 1637.1879 1641.2378 1664.7760 1667.4826 1686.3945 3085.1374 3093.3528 3179.6184 3184.6838 3188.1441 3188.2831 3191.4450 3191.9833 3196.0641 3198.7762 3199.6914 3201.7377 3203.9921 3209.0247 3209.5219 3212.2733 3218.1948 3218.5525 3219.4371 3230.3193 3348.2302 4.0194 4.2873 3.9651 4.5071 4.4470 3.5325 3.0638 2.0042 4.1615 2.5916 4.6426 3.1254 2.4532 4.1982 1.2700 2.8983 3.2206 3.0660 3.1036 2.8448 2.9238 3.6343 3.6960 3.7973 3.6454 3.4273 3.5234 6.0209 6.0644 6.3815 6.4858 4.6739 5.7621 1.6930 1.7879 2.4507 2.7065 2.2952 1.6135 2.2504 1.2417 1.2859 2.2458 2.6918 3.3023 3.3221 1.3602 1.3616 1.3785 5.8760 4.6382 1.4877 1.3864 2.0609 1.3476 1.3188 1.3325 2.3244 2.1177 1.9513 1.3641 2.3322 1.8600 1.6994 1.6445 2.4487 1.1401 1.1356 1.8803 1.1356 1.1300 1.1344 1.6073 3.1290 2.1540 2.9964 2.4373 3.4197 3.8881 2.9979 1.6178 1.5404 1.1768 1.2636 1.2367 2.0812 2.1243 1.1850 1.1763 1.7699 1.1037 1.0934 1.0707 2.1724 2.2043 1.7733 5.0612 5.0319 5.2530 5.6669 5.5878 5.4992 1.0313 1.0317 1.0885 1.0877 1.1069 1.0901 1.0876 1.1075 1.1081 1.0910 1.0910 1.0890 1.1065 1.0953 1.0951 1.0911 1.0995 1.0947 1.0995 1.0989 1.0761 0.0027 0.0072 0.0082 0.0114 0.0146 0.0169 0.0184 0.0185 0.0664 0.0515 0.1052 0.0935 0.0847 0.1721 0.0542 0.1383 0.1858 0.2103 0.2521 0.2894 0.3121 0.3959 0.4762 0.5015 0.5428 0.6400 0.7292 1.3688 1.4012 1.5193 1.5562 1.2086 1.6529 0.5213 0.5622 0.8428 0.9415 0.8249 0.6035 0.8447 0.5767 0.6047 1.0709 1.3080 1.6493 1.7550 0.7680 0.7758 0.8182 3.6117 2.8563 0.9206 0.8634 1.3017 0.8585 0.8415 0.8608 1.5392 1.4125 1.3369 0.9367 1.6848 1.3593 1.2599 1.3095 1.9877 0.9529 0.9531 1.5793 0.9669 0.9805 1.0008 1.4328 2.9319 2.0729 2.9444 2.4442 3.4878 4.0289 3.1527 1.7592 1.6957 1.4390 1.5878 1.5637 2.6577 2.7308 1.5313 1.5366 2.3466 1.4702 1.4611 1.4572 2.9910 3.0660 2.4848 7.9600 7.9466 8.3369 9.2535 9.1540 9.2143 5.7831 5.8167 6.4837 6.4996 6.6286 6.5290 6.5270 6.6486 6.6690 6.5771 6.5812 6.5775 6.6924 6.6454 6.6463 6.6332 6.7092 6.6812 6.7142 6.7562 7.1077 1.5024 0.1887 1.6989 0.1697 1.0826 1.0209 0.0798 1.7629 10.6176 1.0559 2.6934 0.6359 2.1128 0.1144 0.4562 0.9688 0.4619 0.9271 1.3441 2.3057 2.3148 2.5204 0.5631 0.4512 2.5923 19.3170 4.0461 22.9933 20.7167 3.3190 0.9555 37.8865 2.2603 68.4041 52.5523 26.6997 19.1367 15.1000 48.7559 15.7111 2.3772 0.9089 12.2819 32.9823 21.5277 15.2521 1.0140 0.1782 0.3786 6.0113 2.6585 1.9931 2.1507 18.1342 0.6496 0.1394 0.4275 1.3073 3.6250 3.7777 1.0140 10.5216 4.7270 3.6485 10.6558 3.5213 1.4864 2.4168 4.2604 0.1773 19.4303 17.9791 7.7089 194.8704 46.3965 248.6746 89.0190 99.4730 34.7374 24.7044 7.3688 6.2204 3.7568 29.3668 12.3170 22.7332 38.2721 9.0447 22.2102 29.5191 18.3585 9.6010 32.0975 2.2804 11.8883 20.1632 1.4586 3.1836 11.7421 43.3380 82.7452 54.8923 3.9941 3.5020 3.4462 6.1166 3.1414 2.9608 1.5066 4.2609 4.3957 3.4368 1.5791 0.3644 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