Gaussian 16 GINC-IRENE3732 ZOUBRITL Me_iPr-TS1 init DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 192.96749999999992 0 1 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3692,.6417,-1.1268;1.3768,.4745,-.7621;2.3159,1.4928,-.8344;1.7349,-.7552,-.2233;3.6366,1.3458,-.375;2.0042,2.4395,-1.2624;3.0311,-.9354,.2312;1.0149,-1.5636,-.1606;3.9722,.0946,.1651;3.3237,-1.8939,.6481;4.5701,2.6454,-.5244;6.0702,-1.0407,-.2156;6.0365,-.6766,-1.2438;7.1139,-1.0573,.1115;5.6875,-2.0739,-.2034;5.3765,-.5567,2.0432;5.0143,-1.5837,2.2114;6.4159,-.5076,2.3803;4.7842,.1235,2.6556;5.3097,-.1473,.6476;6.3679,2.243,-.0891;6.1029,1.5732,.1817;5.0447,3.012,-2.0454;4.0817,4.0789,-2.614;4.9793,1.7784,-2.9643;3.0358,3.7615,-2.5821;4.1636,5.0286,-2.0794;4.3278,4.2704,-3.6652;5.2972,2.0438,-3.9798;5.6465,.9869,-2.6083;3.9728,1.3586,-3.0255;4.4518,3.7045,.7033;4.5696,2.9852,2.06;5.4822,4.8434,.6891;5.5538,2.5257,2.1915;4.4239,3.6998,2.8789;3.8142,2.2017,2.1635;5.3505,5.4779,1.574;6.5089,4.4638,.7091;5.3752,5.486,-.1884;6.0362,3.4038,-2.1367;3.4779,4.1468,.6747; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_iPr-TS1.log NProcShared=64 Mem=60GB Chk=Me_iPr-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_iPr-TS1 init DZ Add virtual bond connecting atoms H21 and B11 Dist= 3.58D+00. Add virtual bond connecting atoms H22 and B11 Dist= 3.78D+00. Add virtual bond connecting atoms H22 and N20 Dist= 3.69D+00. The following ModRedundant input section has been read: B 11 21 F B 21 22 F B 20 22 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0846 1.3871 1.3894 1.406 1.0847 1.3855 1.0843 1.4035 1.6071 1.3968 1.0854 1.4423 1.8931 1.9995 1.6349 1.6257 1.0913 1.0938 1.1019 1.4566 1.1019 1.0938 1.0902 1.456 1.951 0.7696 1.5457 1.5396 1.07 1.0935 1.0929 1.0965 1.0967 1.0947 1.0923 1.5401 1.5359 1.07 1.0941 1.0966 1.0932 1.0968 1.0948 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8833 120.4157 119.7009 122.8308 117.8267 119.3421 118.9121 120.7393 120.3484 116.3321 115.5143 128.1508 121.2598 119.5448 119.1954 120.9617 120.0048 119.0295 111.0014 88.7871 115.8753 114.48 89.19 91.9418 103.0714 97.9575 125.2823 108.4383 108.2123 109.7296 108.2966 109.2812 112.7814 107.8897 108.4914 113.1631 108.3695 109.0464 109.7605 112.8812 114.2264 98.5816 111.8155 100.7839 117.2749 104.2138 108.4273 111.301 115.5025 107.878 107.0477 106.3697 112.6345 111.9143 109.4767 108.0375 107.057 107.4781 110.27 111.0576 112.3688 107.4203 107.952 107.5789 110.8203 115.2929 108.3785 107.6477 106.6317 107.692 111.764 110.0815 111.426 107.6695 108.0045 107.7297 109.9317 111.8332 112.1928 107.3632 107.2114 108.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 20 20 22 22 21 21 3 3 -1 -2 174.6078 estimate D2E/DX2|estimate D2E/DX2 185.3609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.7114 -0.0436 -0.3709 179.8741 179.8911 0.0552 -0.0262 -179.862 0.3255 -179.1175 -179.9231 0.6339 0.4516 -179.6047 -179.7119 0.2319 0.1053 179.3678 179.466 -1.2715 -172.3659 -176.5691 -72.6145 85.238 8.2689 4.0658 108.0203 -94.1272 -0.4966 -179.7661 179.5595 0.2899 -108.1958 122.5906 -2.5868 71.0809 -58.1327 176.69 -4.4128 -120.7216 110.1404 96.2234 -22.2805 -143.69 -150.7283 90.7678 -30.6417 -168.7012 72.7948 -48.6146 -58.9227 -177.4266 61.164 48.6127 171.1894 -68.0677 -65.5579 57.0189 177.7618 -43.689 78.8877 -160.3694 -155.9395 -33.3628 87.3801 52.2393 -177.3187 -51.9578 171.0184 -58.5396 66.8214 -68.474 61.968 -172.6711 72.0187 -57.7267 -173.393 -167.9036 62.3509 -53.3154 -49.3306 -179.076 65.2577 4.4439 119.8503 -118.5606 -55.8473 66.1141 -174.8305 64.8034 -173.2353 -54.1799 178.9238 -59.1149 59.9406 179.7889 -61.2527 59.3054 60.9557 179.914 -59.5278 -53.6145 65.3438 -174.098 64.0277 -176.3728 -56.9158 -62.8885 56.711 176.168 -178.2205 -58.6211 60.8359 -177.6089 -58.4486 63.1907 -53.3541 65.8062 -172.5545 61.2751 -179.5646 -57.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00245 0.00281 0.00284 0.00301 0.00417 0.00477 0.00554 0.00756 0.01003 0.01147 0.01197 0.01591 0.01739 0.02160 0.02178 0.02214 0.02233 0.02240 0.02261 0.02429 0.02468 0.02889 0.03268 0.03753 0.04053 0.04486 0.04759 0.04985 0.05294 0.05319 0.05340 0.05389 0.05419 0.05452 0.05478 0.05485 0.05757 0.05810 0.05834 0.06081 0.06202 0.06346 0.10161 0.11878 0.13312 0.14934 0.15280 0.15788 0.15946 0.15981 0.15988 0.15995 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16015 0.16017 0.16030 0.16049 0.16054 0.16085 0.16154 0.16201 0.16292 0.16442 0.16715 0.17455 0.18251 0.18857 0.20300 0.22012 0.22622 0.22918 0.23819 0.24198 0.27638 0.28378 0.28683 0.28939 0.29083 0.33477 0.33490 0.34032 0.34044 0.34066 0.34072 0.34176 0.34309 0.34330 0.34369 0.34386 0.34411 0.34454 0.34474 0.34528 0.34558 0.34796 0.34891 0.35366 0.35448 0.35477 0.35620 0.36107 0.36899 0.37209 0.37680 0.38211 0.40260 0.42107 0.44805 0.46602 0.47193 0.47772 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -6.02559597e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05183 2.62818 2.62932 2.65723 2.05558 2.62571 2.05151 2.65327 3.01218 2.64070 2.05363 2.72602 3.57743 3.79557 3.02411 3.02489 2.06338 2.06894 2.08380 2.75182 2.08351 2.06909 2.06619 2.75571 3.68676 1.45428 2.91401 2.89400 2.07574 2.07153 2.07067 2.07107 2.07214 2.06974 2.07175 2.90043 2.89578 2.08896 2.07374 2.07115 2.06801 2.07147 2.07465 2.06792 2.09402 2.10026 2.08890 2.13495 2.06750 2.08072 2.08149 2.10426 2.09740 2.04081 2.01728 2.22446 2.10973 2.08918 2.08428 2.11029 2.07856 2.09394 1.94724 1.57536 2.05396 2.03159 1.62254 1.54425 1.69626 1.83171 2.10770 1.89249 1.89358 1.91110 1.88126 1.90304 1.98040 1.89129 1.89117 1.97004 1.89251 1.90786 1.90942 1.99520 1.95840 1.74991 1.95714 2.09088 1.68336 1.77940 1.88169 1.99889 1.90038 1.92290 1.87051 1.88539 1.93663 1.95637 1.93378 1.88103 1.87344 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0.00002 0.00007 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00007 -0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00006 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00012 -0.00009 -0.00007 -0.00012 -0.00009 -0.00007 -0.00012 -0.00010 -0.00007 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 2.05183 2.62818 2.62932 2.65723 2.05558 2.62571 2.05151 2.65326 3.01219 2.64069 2.05364 2.72601 3.57743 3.79565 3.02415 3.02488 2.06339 2.06894 2.08380 2.75183 2.08351 2.06909 2.06619 2.75571 3.68676 1.45428 2.91400 2.89401 2.07573 2.07153 2.07067 2.07107 2.07214 2.06975 2.07175 2.90043 2.89578 2.08896 2.07374 2.07115 2.06801 2.07147 2.07465 2.06792 2.09402 2.10026 2.08890 2.13495 2.06750 2.08072 2.08149 2.10427 2.09740 2.04081 2.01727 2.22447 2.10973 2.08918 2.08428 2.11030 2.07856 2.09393 1.94724 1.57536 2.05396 2.03158 1.62248 1.54428 1.69625 1.83170 2.10772 1.89249 1.89358 1.91110 1.88127 1.90304 1.98040 1.89129 1.89117 1.97004 1.89252 1.90785 1.90942 1.99519 1.95839 1.74993 1.95714 2.09083 1.68343 1.77938 1.88171 1.99888 1.90039 1.92290 1.87050 1.88537 1.93663 1.95637 1.93378 1.88103 1.87344 1.87931 1.94381 1.94350 1.93525 1.88168 1.87992 1.87678 1.98621 2.01254 1.78161 1.93271 1.86197 1.87231 1.92926 1.94610 1.94786 1.87167 1.87947 1.88640 1.94396 1.93499 1.95626 1.87110 1.87909 1.87460 2.98015 2.99767 -3.13204 0.00310 0.01388 -3.13417 -3.13379 -0.00047 0.00346 3.13678 -0.01831 3.08787 3.12978 -0.04723 -0.01560 3.12400 3.13424 -0.00935 0.00592 -3.10536 -3.09543 0.07647 2.89619 3.02552 -1.54268 1.16023 -0.28518 -0.15585 1.55914 -2.02114 0.01082 3.12183 -3.12878 -0.01777 -2.19675 1.83269 0.06330 0.97486 -1.27887 -3.04827 0.14878 -1.91000 2.19920 1.40069 -0.74626 -2.85870 -2.85294 1.28330 -0.82914 3.04290 0.89595 -1.21648 -1.28224 2.85400 0.74156 0.81995 3.08091 -1.17907 -1.15954 1.10142 3.12463 -0.88910 1.37186 -2.88812 -2.77471 -0.51375 1.50946 0.86811 3.12247 -1.20795 2.93611 -1.09270 0.86006 -1.25022 1.00415 2.95691 1.17414 -1.09928 2.98715 -3.00288 1.00689 -1.18987 -0.93298 3.07679 0.88003 -0.13603 2.06075 -2.12604 -1.11219 0.99181 3.09165 1.08053 -3.09865 -0.99881 3.12769 -1.05149 1.04835 3.11849 -1.06370 1.02531 0.99392 3.09491 -1.09927 -1.04400 1.05699 -3.13718 1.20389 -2.99900 -0.88739 -1.09657 0.98373 3.09534 -3.12847 -1.04817 1.06344 3.08851 -1.11269 0.98191 -0.90786 1.17412 -3.01446 1.11764 -3.08356 -0.98896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000285 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.908562e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0858 1.3908 1.3914 1.4061 1.0878 1.3895 1.0856 1.404 1.594 1.3974 1.0867 1.4425 1.8931 2.0085 1.6003 1.6007 1.0919 1.0948 1.1027 1.4562 1.1025 1.0949 1.0934 1.4583 1.951 0.7696 1.542 1.5314 1.0984 1.0962 1.0957 1.096 1.0965 1.0953 1.0963 1.5348 1.5324 1.1054 1.0974 1.096 1.0943 1.0962 1.0979 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0014|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9784 120.3362 119.6849 122.3238 118.4589 119.2163 119.2609 120.5655 120.172 116.9298 115.5815 127.4523 120.8784 119.7009 119.4206 120.9108 119.0926 119.9737 111.5687 90.2615 117.683 116.4013 92.9646 88.4793 97.1888 104.9491 120.7624 108.4315 108.4944 109.4979 107.7884 109.0361 113.4688 108.3629 108.3562 112.875 108.4331 109.3121 109.4019 114.3164 112.208 100.2622 112.136 119.7986 96.4497 101.9522 107.8127 114.5282 108.884 110.1741 107.1722 108.0247 110.9606 112.0918 110.7974 107.7748 107.3403 107.6766 111.3719 111.3544 110.8817 107.812 107.7115 107.5319 113.802 115.3102 102.0787 110.7364 106.6829 107.2745 110.538 111.5035 111.6044 107.2384 107.6858 108.0826 111.3812 110.8664 112.0857 107.206 107.6641 107.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 20 22 21 3 -1 170.7529 -DE/DX|=|0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.4529 0.1774 0.7946 -179.5751 -179.5536 -0.0271 0.198 179.7244 -1.0478 176.9218 179.3246 -2.7057 -0.8934 178.9922 179.5783 -0.5362 0.3377 -177.9246 -177.3554 4.3824 165.9365 173.3493 -88.388 66.4754 -16.3438 -8.931 89.3316 -115.805 0.6206 178.8676 -179.2653 -1.0183 -125.8674 105.0016 3.6273 55.8538 -73.2772 -174.6516 8.5262 -109.4329 126.0073 80.2564 -42.754 -163.7889 -163.4568 73.5328 -47.5021 174.349 51.3386 -69.6963 -73.4625 163.5271 42.4921 46.9821 176.5265 -67.5533 -66.433 63.1114 179.0316 -50.9397 78.6047 -165.4751 -158.9781 -29.4338 86.4865 49.7386 178.9056 -69.2119 168.2266 -62.6064 49.2762 -71.6329 57.5341 169.4166 67.2798 -62.9786 171.1549 -172.0458 57.6959 -68.1707 -53.449 176.2926 50.4261 -7.7952 118.0723 -121.8135 -63.7245 56.826 177.1379 61.909 -177.5404 -57.2285 179.204 -60.2455 60.0664 178.6762 -60.9461 58.7458 56.9481 177.3258 -62.9823 -59.8167 60.561 -179.7471 68.9772 -171.8307 -50.844 -62.8297 56.3624 177.3491 -179.2488 -60.0566 60.9301 176.9595 -63.7517 56.2601 -52.0149 67.274 -172.7142 64.0376 -176.6735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 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. 42 42 42 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 0 192.96749999999992 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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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 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 0.53304 0.32881 0.00711 0.00215 0.00276 1.99655 0.67828 0.74135 0.75395 0.56550 0.48916 0.24694 0.18391 0.42524 0.00285 0.00290 0.00634 0.01250 0.01058 1.99659 0.67653 0.74847 0.73687 0.56905 0.51416 0.19341 0.28133 0.43943 0.00276 0.00605 0.00293 0.01227 0.01198 1.99652 0.67752 0.74717 0.74656 0.56951 0.50145 0.22704 0.22573 0.42399 0.00315 0.00468 0.00427 0.00996 0.01312 1.99708 0.67542 0.75874 0.76198 0.53891 0.53828 0.14528 0.14295 0.37739 0.00289 0.00503 0.00513 0.01012 0.00813 0.53343 0.34015 0.00233 0.00698 0.00291 1.99654 0.67690 0.75696 0.73821 0.57223 0.48491 0.18031 0.24268 0.43015 0.00275 0.00644 0.00306 0.01087 0.01097 0.53293 0.32708 0.00452 0.00489 0.00266 1.99670 0.67648 0.67469 0.76092 0.59789 0.43510 0.10594 0.15809 0.39894 0.00419 0.00738 0.00682 0.01878 0.01951 0.53096 0.33866 0.00238 0.00696 0.00289 1.99738 0.55304 0.27562 0.53402 0.58217 0.38524 0.12552 0.13616 0.12017 0.01384 0.00861 0.01339 0.00692 0.01241 1.99638 0.65730 0.71306 0.67281 0.69845 0.55719 0.32448 0.24917 0.29073 0.01214 0.00429 0.00821 0.01494 0.00634 0.52735 0.32248 0.00238 0.00211 0.00654 0.52951 0.32985 0.00686 0.00191 0.00201 0.52854 0.35748 0.00270 0.00607 0.00208 1.99642 0.65714 0.72571 0.72287 0.63259 0.55795 0.34372 0.34616 0.17773 0.01256 0.00717 0.01339 0.00834 0.00445 0.52701 0.35144 0.00310 0.00553 0.00213 0.52909 0.33002 0.00682 0.00231 0.00163 0.52689 0.32592 0.00279 0.00519 0.00303 1.99719 0.75302 0.81587 0.92832 0.75494 0.85327 0.43520 0.56134 0.34906 0.01042 0.00727 0.00851 0.00942 0.00466 0.52652 0.48554 0.00140 0.00614 0.00048 0.48070 0.42603 0.00073 0.01139 0.00031 1.99720 0.64366 0.68202 0.67804 0.72633 0.57241 0.28137 0.25206 0.29195 0.00695 0.00506 0.00662 0.00465 0.01133 1.99656 0.64778 0.69814 0.70212 0.69575 0.61109 0.31704 0.33163 0.34565 0.00784 0.00480 0.00669 0.00457 0.00856 1.99650 0.64957 0.70546 0.69697 0.69778 0.59835 0.34090 0.30604 0.32833 0.00805 0.00565 0.00557 0.00274 0.01033 0.52435 0.34625 0.00517 0.00382 0.00237 0.52643 0.34832 0.00264 0.00537 0.00330 0.52596 0.34538 0.00269 0.00259 0.00595 0.52759 0.35694 0.00278 0.00246 0.00597 0.52619 0.35153 0.00474 0.00337 0.00335 0.52435 0.35149 0.00492 0.00413 0.00235 1.99722 0.64203 0.67626 0.70892 0.69857 0.58348 0.29948 0.27470 0.26839 0.00881 0.00439 0.00748 0.00666 0.00747 1.99651 0.64928 0.70591 0.70607 0.68682 0.60277 0.34489 0.34190 0.28628 0.00767 0.00423 0.00901 0.00331 0.00807 1.99652 0.64906 0.69551 0.69711 0.70727 0.60197 0.32067 0.30889 0.34791 0.00655 0.00157 0.01025 0.00806 0.00585 0.52560 0.35755 0.00582 0.00302 0.00253 0.52770 0.35292 0.00257 0.00462 0.00401 0.52486 0.34444 0.00444 0.00484 0.00219 0.52721 0.35258 0.00236 0.00442 0.00442 0.52528 0.35220 0.00615 0.00270 0.00245 0.52669 0.34732 0.00227 0.00306 0.00606 0.52987 0.36100 0.00504 0.00405 0.00298 0.52318 0.35392 0.00593 0.00353 0.00301 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.126132 -0.116033 -0.191830 -0.150679 0.032667 0.114213 -0.112970 0.127913 0.138549 0.118141 0.235510 -0.205486 0.139141 0.129853 0.103126 -0.206202 0.110791 0.130136 0.136183 -0.488489 -0.020085 0.080850 -0.159660 -0.378210 -0.352248 0.118039 0.113945 0.117425 0.104262 0.110823 0.112760 -0.183858 -0.352723 -0.357190 0.105479 0.108174 0.119225 0.109010 0.111228 0.114593 0.097061 0.110435 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.355136 -0.352334 -0.319880 -0.309256 -0.296451 0.069262 0.069809 0.100903 0.160181 0.162547 1.293547 1.299348 1.203658 1.299675 1.587116 1.346375 1.319296 1.129154 0.895410 0.929430 6.241346525320D+02 0.2627 -1.5419 0.5005 1.6423 -95.2805 -101.0036 -104.7650 -8.7844 3.7256 -0.8561 5.0692 -0.6539 -4.4153 -8.7844 3.7256 -0.8561 -1237.8680 -476.0756 78.1164 -438.5013 -205.6382 46.0973 -436.8928 -158.9886 23.4911 -2.0205 -11981.5642 -4010.3160 -1371.0704 -2408.4324 438.1107 -2189.4736 190.2715 317.6648 193.2929 -2796.7755 -2303.5095 -896.6118 58.3494 92.3331 -718.0042 0 -628.561589 9.198E-9 2.933E-4 3.7688509,-0.4861864,-3.2826645,-6.5310136,2.7699011,-0.6364702 C01 [X(C14H26B1N1)] 0.103353 -0.6066497 0.196915 0.000000224 0.000000328 -0.000001098 -0.000000136 -0.000000086 -0.000000994 -0.000000249 0.000000989 0.000000370 -0.000000216 0.000001330 -0.000001446 0.000002332 -0.000002547 0.000000097 0.000000032 -0.000000969 0.000000720 0.000001416 0.000000495 -0.000001354 -0.000000199 0.000000345 -0.000001078 -0.000002981 -0.000003109 0.000002056 -0.000000643 -0.000000186 -0.000000864 -0.001623480 0.000348613 -0.000640602 0.000001083 -0.000000518 0.000001089 -0.000000602 0.000000554 -0.000001346 -0.000000361 0.000000244 0.000000040 -0.000000686 0.000000581 -0.000000101 -0.000001343 -0.000003573 0.000002021 -0.000002015 0.000000767 0.000000001 -0.000001418 -0.000001676 -0.000000271 0.000000701 0.000000039 0.000000348 -0.000552368 -0.001259029 0.000025476 0.001565500 -0.000578767 0.000625581 0.000605584 0.001494477 -0.000005378 0.000001422 0.000006885 -0.000006022 0.000003502 -0.000000715 -0.000000580 0.000003401 -0.000001259 -0.000001232 0.000001530 0.000000873 -0.000000722 0.000000601 0.000000655 -0.000000039 0.000000604 0.000000326 0.000000376 0.000000195 0.000000177 0.000000492 -0.000000544 -0.000000525 0.000001338 0.000001444 0.000000500 0.000000372 -0.000004463 0.000000966 0.000000500 0.000001607 0.000000230 -0.000000971 0.000002410 -0.000000260 0.000001656 -0.000000895 -0.000000603 0.000000903 -0.000000837 -0.000000419 -0.000000375 -0.000000862 -0.000000022 -0.000000552 -0.000000322 -0.000000888 0.000000462 0.000000452 -0.000000124 0.000000827 0.000000391 -0.000000373 0.000000956 -0.000001467 -0.000002291 -0.000001212 0.000001657 -0.000001433 0.000000555 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2064,.8923,-.5704;1.2512,.6464,-.4066;2.2149,1.6486,-.4423;1.6328,-.6678,-.1553;3.5822,1.3841,-.2482;1.8936,2.6701,-.6335;2.9748,-.9559,.0605;.892,-1.4606,-.1197;3.9418,.0516,.0095;3.2787,-1.9773,.2737;4.554,2.6387,-.3981;5.8685,-1.3083,-.5988;5.6345,-1.0801,-1.6407;6.9572,-1.3339,-.4862;5.4819,-2.3143,-.3657;5.585,-.5267,1.6719;5.099,-1.4481,2.033;6.6642,-.6207,1.831;5.2192,.3125,2.2697;5.3265,-.2652,.2607;6.2778,2.2702,.2921;6.1046,1.5235,.2232;5.1187,2.9713,-1.858;4.0189,3.7301,-2.6277;5.5743,1.7472,-2.6576;3.1346,3.0986,-2.7723;3.6998,4.6375,-2.1028;4.3737,4.0276,-3.6211;5.9289,2.0311,-3.6556;6.389,1.2198,-2.15;4.7501,1.0357,-2.7864;4.4053,3.7899,.7041;4.3504,3.2643,2.1451;5.4065,4.9439,.5852;5.3233,2.8526,2.4421;4.1053,4.0627,2.8549;3.6055,2.4704,2.2564;5.2136,5.7192,1.3357;6.4333,4.5884,.7421;5.3715,5.4192,-.3998;5.9754,3.652,-1.7612;3.4039,4.1994,.4773; Gaussian 16 GINC-IRENE3732 ZOUBRITL Me_iPr-TS1 DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) 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 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2064,.8923,-.5704;1.2512,.6464,-.4066;2.2149,1.6486,-.4423;1.6328,-.6678,-.1553;3.5822,1.3841,-.2482;1.8936,2.6701,-.6335;2.9748,-.9559,.0605;.892,-1.4606,-.1197;3.9418,.0516,.0095;3.2787,-1.9773,.2737;4.554,2.6387,-.3981;5.8685,-1.3083,-.5988;5.6345,-1.0801,-1.6407;6.9572,-1.3339,-.4862;5.4819,-2.3143,-.3657;5.585,-.5267,1.6719;5.099,-1.4481,2.033;6.6642,-.6207,1.831;5.2192,.3125,2.2697;5.3265,-.2652,.2607;6.2778,2.2702,.2921;6.1046,1.5235,.2232;5.1187,2.9713,-1.858;4.0189,3.7301,-2.6277;5.5743,1.7472,-2.6576;3.1346,3.0986,-2.7723;3.6998,4.6375,-2.1028;4.3737,4.0276,-3.6211;5.9289,2.0311,-3.6556;6.389,1.2198,-2.15;4.7501,1.0357,-2.7864;4.4053,3.7899,.7041;4.3504,3.2643,2.1451;5.4065,4.9439,.5852;5.3233,2.8526,2.4421;4.1053,4.0627,2.8549;3.6055,2.4704,2.2564;5.2136,5.7192,1.3357;6.4333,4.5884,.7421;5.3715,5.4192,-.3998;5.9754,3.652,-1.7612;3.4039,4.1994,.4773; NProcShared=64 Mem=60GB OldChk=Me_iPr-TS1_init_DZ.chk Chk=Me_iPr-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=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=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_iPr-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0858 1.3908 1.3914 1.4061 1.0878 1.3895 1.0856 1.404 1.594 1.3974 1.0867 1.4425 1.8931 2.0085 1.6003 1.6007 1.0919 1.0948 1.1027 1.4562 1.1025 1.0949 1.0934 1.4583 1.951 0.7696 1.542 1.5314 1.0984 1.0962 1.0957 1.096 1.0965 1.0953 1.0963 1.5348 1.5324 1.1054 1.0974 1.096 1.0943 1.0962 1.0979 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9784 120.3362 119.6849 122.3238 118.4589 119.2163 119.2609 120.5655 120.172 116.9298 115.5815 127.4523 120.8784 119.7009 119.4206 120.9108 119.0926 119.9737 111.5687 90.2615 117.683 116.4013 92.9646 88.4793 97.1888 104.9491 120.7624 108.4315 108.4944 109.4979 107.7884 109.0361 113.4688 108.3629 108.3562 112.875 108.4331 109.3121 109.4019 114.3164 112.208 100.2622 112.136 119.7986 96.4497 101.9522 107.8127 114.5282 108.884 110.1741 107.1722 108.0247 110.9606 112.0918 110.7974 107.7748 107.3403 107.6766 111.3719 111.3544 110.8817 107.812 107.7115 107.5319 113.802 115.3102 102.0787 110.7364 106.6829 107.2745 110.538 111.5035 111.6044 107.2384 107.6858 108.0826 111.3812 110.8664 112.0857 107.206 107.6641 107.4068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 20 20 22 22 21 21 3 3 -1 -2 170.7529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -179.4529 0.1774 0.7946 -179.5751 -179.5536 -0.0271 0.198 179.7244 -1.0478 176.9218 179.3246 -2.7057 -0.8934 178.9922 179.5783 -0.5362 0.3377 -177.9246 -177.3554 4.3824 165.9365 173.3493 -88.388 66.4754 -16.3438 -8.931 89.3316 -115.805 0.6206 178.8676 -179.2653 -1.0183 -125.8674 105.0016 3.6273 55.8538 -73.2772 -174.6516 8.5262 -109.4329 126.0073 80.2564 -42.754 -163.7889 -163.4568 73.5328 -47.5021 174.349 51.3386 -69.6963 -73.4625 163.5271 42.4921 46.9821 176.5265 -67.5533 -66.433 63.1114 179.0316 -50.9397 78.6047 -165.4751 -158.9781 -29.4338 86.4865 49.7386 178.9056 -69.2119 168.2266 -62.6064 49.2762 -71.6329 57.5341 169.4166 67.2798 -62.9786 171.1549 -172.0458 57.6959 -68.1707 -53.449 176.2926 50.4261 -7.7952 118.0723 -121.8135 -63.7245 56.826 177.1379 61.909 -177.5404 -57.2285 179.204 -60.2455 60.0664 178.6762 -60.9461 58.7458 56.9481 177.3258 -62.9823 -59.8167 60.561 -179.7471 68.9772 -171.8307 -50.844 -62.8297 56.3624 177.3491 -179.2488 -60.0566 60.9301 176.9595 -63.7517 56.2601 -52.0149 67.274 -172.7142 64.0376 -176.6735 -56.6617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00304 0.00161 0.00253 0.00279 0.00295 0.00306 0.00325 0.00367 0.00373 0.00464 0.00537 0.00940 0.01247 0.01297 0.01454 0.01632 0.01776 0.01928 0.02063 0.02142 0.02230 0.02326 0.02512 0.02537 0.02686 0.02885 0.02978 0.03276 0.03412 0.03669 0.03821 0.04059 0.04168 0.04662 0.04670 0.04687 0.04704 0.04719 0.04759 0.04804 0.04862 0.04881 0.04920 0.04986 0.05000 0.08777 0.09225 0.11188 0.11398 0.11743 0.12014 0.12145 0.12155 0.12314 0.12440 0.12445 0.12816 0.12924 0.13001 0.13100 0.13571 0.13738 0.14381 0.14594 0.14846 0.15294 0.15388 0.15567 0.16144 0.16974 0.17548 0.17706 0.17848 0.18158 0.18726 0.18834 0.19213 0.19409 0.20004 0.21993 0.24986 0.25576 0.26433 0.26927 0.28660 0.29546 0.30360 0.30536 0.31708 0.31920 0.32143 0.33357 0.33556 0.33679 0.33709 0.33755 0.33857 0.33941 0.34001 0.34054 0.34105 0.34173 0.34240 0.34567 0.34670 0.34676 0.34736 0.34821 0.35125 0.36068 0.36438 0.36648 0.36789 0.37129 0.38184 0.40050 0.43001 0.47930 0.48611 0.51883 3.277842889e-10 -4.41453715e-08 Linear search 1 2 0.00016401 0.00000002 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 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05193 2.62799 2.63008 2.65659 2.05515 2.62534 2.05147 2.65304 3.02178 2.64011 2.05387 2.72789 3.25470 3.53751 3.03774 3.03761 2.06321 2.06863 2.08301 2.75310 2.08272 2.06871 2.06611 2.75644 3.58460 1.47323 2.90993 2.89471 2.07665 2.07143 2.07078 2.07144 2.07224 2.07088 2.07202 2.89977 2.89614 2.08676 2.07481 2.07140 2.06827 2.07174 2.07529 2.06798 2.09369 2.09924 2.09025 2.13513 2.06810 2.07996 2.08101 2.10437 2.09777 2.03796 2.02838 2.21655 2.10722 2.09069 2.08528 2.11464 2.07366 2.09456 1.95134 1.54102 2.04465 2.01886 1.65379 1.57498 1.74531 1.87887 2.09741 1.89371 1.89380 1.91036 1.88334 1.90434 1.97655 1.89128 1.89147 1.96968 1.89391 1.90774 1.90832 1.99295 1.96199 1.68391 1.96005 2.08588 1.75224 1.89751 1.89875 1.99071 1.89614 1.92277 1.86980 1.88172 1.93637 1.95511 1.93649 1.88037 1.87295 1.87922 1.94620 1.94437 1.93479 1.87919 1.87952 1.87669 1.97966 2.00629 1.79573 1.93078 1.86460 1.87285 1.92995 1.94820 1.94745 1.87043 1.87861 1.88596 1.94523 1.93568 1.95549 1.87040 1.87911 1.87402 3.04159 3.00048 -3.13418 0.00567 0.01188 -3.13146 -3.13309 0.00064 0.00402 3.13775 -0.01690 3.10010 3.12644 -0.03973 -0.01414 3.12538 3.13529 -0.00838 0.00654 -3.10777 -3.10743 0.06144 2.91168 3.04121 -1.49026 1.14229 -0.25740 -0.12787 1.62385 -2.02679 0.00876 3.12275 -3.13077 -0.01678 -2.15761 1.86641 0.04985 1.01094 -1.24822 -3.06479 0.13045 -1.91644 2.16282 1.36407 -0.78995 -2.88920 -2.86861 1.26055 -0.83870 2.99134 0.83731 -1.26194 -1.24457 2.88459 0.78534 0.85037 3.09634 -1.15707 -1.14740 1.09856 3.12835 -0.83899 1.40698 -2.84642 -2.81668 -0.57071 1.45907 0.87446 3.13460 -1.10396 2.94429 -1.07876 0.96587 -1.24100 1.01913 3.06376 1.17449 -1.10156 2.94644 -3.00286 1.00427 -1.23092 -0.93199 3.07514 0.83996 -0.11999 2.01904 -2.11433 -1.12086 0.98127 3.08201 1.07324 -3.10782 -1.00708 3.11558 -1.06548 1.03526 3.12930 -1.05383 1.03534 0.98834 3.08839 -1.10562 -1.04657 1.05349 -3.14053 1.18423 -3.01839 -0.90615 -1.09986 0.98071 3.09295 -3.13290 -1.05233 1.05990 3.10394 -1.09685 0.99697 -0.90918 1.17322 -3.01615 1.11875 -3.08204 -0.98822 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 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0.00009 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00006 -0.00008 -0.00003 -0.00004 -0.00006 -0.00005 -0.00003 -0.00014 -0.00001 -0.00003 -0.00001 -0.00006 -0.00009 -0.00006 -0.00012 -0.00014 -0.00011 0.00009 0.00006 0.00009 0.00006 0.00004 0.00006 0.00005 0.00003 0.00004 0.00019 0.00017 0.00018 -0.00002 -0.00004 -0.00003 -0.00014 -0.00013 -0.00028 -0.00013 -0.00012 -0.00027 -0.00013 -0.00012 -0.00027 0.00009 0.00004 0.00021 0.00008 0.00003 0.00021 0.00009 0.00003 0.00021 0.00008 0.00020 0.00007 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 2.05193 2.62799 2.63008 2.65658 2.05515 2.62535 2.05147 2.65308 3.02183 2.64010 2.05387 2.72791 3.25483 3.53767 3.03778 3.03764 2.06321 2.06863 2.08300 2.75311 2.08271 2.06871 2.06611 2.75645 3.58353 1.47352 2.90992 2.89472 2.07665 2.07144 2.07078 2.07144 2.07224 2.07088 2.07202 2.89977 2.89614 2.08677 2.07481 2.07140 2.06827 2.07174 2.07529 2.06798 2.09369 2.09923 2.09026 2.13511 2.06811 2.07996 2.08102 2.10437 2.09777 2.03795 2.02849 2.21644 2.10719 2.09069 2.08530 2.11467 2.07359 2.09460 1.95130 1.54088 2.04465 2.01881 1.65378 1.57512 1.74540 1.87897 2.09742 1.89372 1.89381 1.91035 1.88336 1.90434 1.97652 1.89129 1.89148 1.96965 1.89392 1.90774 1.90832 1.99302 1.96198 1.68403 1.96002 2.08576 1.75221 1.89771 1.89879 1.99071 1.89613 1.92277 1.86979 1.88171 1.93637 1.95511 1.93649 1.88037 1.87294 1.87922 1.94620 1.94437 1.93479 1.87919 1.87952 1.87669 1.97966 2.00628 1.79576 1.93077 1.86459 1.87285 1.92995 1.94821 1.94745 1.87042 1.87861 1.88596 1.94523 1.93568 1.95549 1.87041 1.87911 1.87402 3.04180 3.00060 -3.13417 0.00567 0.01189 -3.13146 -3.13308 0.00064 0.00404 3.13776 -0.01694 3.10008 3.12642 -0.03975 -0.01415 3.12537 3.13529 -0.00838 0.00659 -3.10771 -3.10740 0.06149 2.91179 3.04124 -1.49018 1.14228 -0.25728 -0.12782 1.62393 -2.02678 0.00874 3.12271 -3.13079 -0.01682 -2.15766 1.86635 0.04977 1.01091 -1.24826 -3.06485 0.13040 -1.91647 2.16267 1.36406 -0.78998 -2.88921 -2.86868 1.26046 -0.83876 2.99122 0.83717 -1.26205 -1.24449 2.88466 0.78543 0.85043 3.09638 -1.15701 -1.14735 1.09859 3.12839 -0.83880 1.40714 -2.84624 -2.81670 -0.57076 1.45904 0.87432 3.13447 -1.10424 2.94416 -1.07888 0.96560 -1.24114 1.01901 3.06349 1.17458 -1.10153 2.94665 -3.00278 1.00430 -1.23071 -0.93190 3.07518 0.84018 -0.11991 2.01924 -2.11426 -1.12089 0.98124 3.08199 1.07323 -3.10782 -1.00708 3.11555 -1.06550 1.03524 3.12929 -1.05384 1.03533 0.98829 3.08835 -1.10567 -1.04661 1.05345 -3.14057 1.18423 -3.01838 -0.90615 -1.09983 0.98074 3.09297 -3.13286 -1.05230 1.05993 3.10394 -1.09685 0.99697 -0.90921 1.17320 -3.01617 1.11871 -3.08208 -0.98826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000004 0.000829 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.190878e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0858 1.3907 1.3918 1.4058 1.0875 1.3893 1.0856 1.4039 1.5991 1.3971 1.0869 1.4435 1.7223 1.872 1.6075 1.6074 1.0918 1.0947 1.1023 1.4569 1.1021 1.0947 1.0933 1.4586 1.8969 0.7796 1.5399 1.5318 1.0989 1.0962 1.0958 1.0962 1.0966 1.0959 1.0965 1.5345 1.5326 1.1043 1.0979 1.0961 1.0945 1.0963 1.0982 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9596 120.2774 119.7625 122.3337 118.4933 119.173 119.2331 120.5717 120.1936 116.7664 116.2174 126.9988 120.7348 119.7875 119.4776 121.1602 118.8121 120.0093 111.8034 88.2938 117.15 115.6723 94.755 90.2399 99.9989 107.6514 120.1726 108.5018 108.5065 109.4554 107.9075 109.1108 113.2482 108.3621 108.3731 112.8541 108.5131 109.3056 109.3385 114.1879 112.4138 96.4807 112.3026 119.512 100.396 108.7194 108.7906 114.0592 108.6411 110.1669 107.1315 107.8145 110.9456 112.0197 110.9525 107.7372 107.312 107.6714 111.5088 111.4045 110.8553 107.6697 107.6888 107.5265 113.4263 114.9518 102.8876 110.6257 106.8334 107.3063 110.5781 111.6236 111.5805 107.1677 107.6364 108.0577 111.4533 110.9061 112.0412 107.1663 107.6652 107.3737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 20 22 21 3 -1 174.27 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.5752 0.3249 0.6807 -179.4192 -179.5129 0.0366 0.2304 179.7798 -0.9685 177.6228 179.1321 -2.2766 -0.81 179.0712 179.6389 -0.48 0.3749 -178.0623 -178.0426 3.5202 166.8269 174.2483 -85.3855 65.4482 -14.748 -7.3266 93.0397 -116.1267 0.5017 178.9204 -179.3798 -0.9612 -123.6217 106.9377 2.8561 57.9227 -71.5179 -175.5996 7.4744 -109.8039 123.9202 78.1556 -45.2608 -165.5392 -164.3594 72.2242 -48.0542 171.3909 47.9746 -72.3038 -71.3087 165.2749 44.9965 48.7227 177.407 -66.295 -65.7412 62.9431 179.2411 -48.0705 80.6138 -163.0881 -161.3838 -32.6995 83.5985 50.103 179.5991 -63.252 168.6954 -61.8084 55.3404 -71.1042 58.3919 175.5408 67.2933 -63.115 168.8185 -172.0514 57.5402 -70.5263 -53.3988 176.1928 48.1263 -6.8751 115.6823 -121.1422 -64.2203 56.2226 176.5862 61.4922 -178.0649 -57.7012 178.5094 -61.0477 59.316 179.2956 -60.3801 59.3205 56.6276 176.9519 -63.3475 -59.9641 60.3603 -179.9391 67.8511 -172.9409 -51.9188 -63.0172 56.1907 177.2128 -179.5021 -60.2941 60.7279 177.8428 -62.8446 57.1224 -52.0921 67.2204 -172.8126 64.0995 -176.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 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. 42 42 42 1.00e+00 60 F 0.000000 1.085780 0.000000 2.149943 1.390773 0.000000 2.154276 1.391377 2.405578 0.000000 3.426619 2.450071 1.406143 2.831816 0.000000 2.451714 2.135254 1.087768 3.382026 2.157233 0.000000 3.387943 2.399264 2.759288 1.389468 2.437181 3.846875 0.000000 2.491835 2.156554 3.394245 1.085613 3.917402 4.281281 2.150683 0.000000 3.872533 2.786824 2.395182 2.424109 1.404048 3.386041 1.397396 3.406595 0.000000 4.287940 3.384886 3.845935 2.146610 3.415145 4.933502 1.086737 2.473564 2.150729 0.000000 4.688357 3.857124 2.540397 4.418719 1.593978 2.670962 3.952860 5.503777 2.689610 4.835746 0.000000 6.074769 5.017695 4.702811 4.306781 3.549505 5.623913 2.988698 5.001873 2.435458 2.813485 4.164929 0.000000 5.873691 4.870037 4.536041 4.288394 3.496191 5.391917 3.159646 4.994975 2.620908 3.165325 4.067039 1.091896 0.000000 7.108941 6.040443 5.602437 5.376158 4.339958 6.457120 4.037501 6.077649 3.355322 3.810842 4.643828 1.094836 1.773932 0.000000 6.176994 5.163949 5.136515 4.191779 4.159439 6.147504 2.883117 4.675133 2.847830 2.318683 5.039268 1.102701 1.781026 1.775463 0.000000 5.997538 4.947491 4.534210 4.356389 3.368779 5.400028 3.097367 5.109433 2.407831 3.062313 3.920118 2.418130 3.358817 2.681794 2.712575 0.000000 6.016090 5.014423 4.902556 4.172802 3.940297 5.860429 2.940297 4.725869 2.771750 2.586231 4.786374 2.745579 3.730689 3.132460 2.578910 1.102545 0.000000 7.054001 5.992717 5.487615 5.409469 4.223831 6.297746 4.105899 6.150538 3.343787 3.965669 4.477236 2.647626 3.650176 2.442133 3.015244 1.094915 1.781869 0.000000 5.790545 4.797792 4.262143 4.438889 3.188660 5.004612 3.395102 5.251485 2.609220 3.604513 3.601488 3.358135 4.171679 3.650568 3.730258 1.093381 1.780553 1.775217 0.000000 5.314753 4.229046 3.720124 3.738866 2.453954 4.604424 2.459241 4.608610 1.442547 2.669246 3.076267 1.456203 2.091452 2.087870 2.148362 1.458257 2.142916 2.093187 2.093159 0.000000 6.285230 5.328349 4.175292 5.514334 2.888457 4.498665 4.622861 6.564686 3.233999 5.199542 1.893096 3.710320 3.920945 3.749270 4.699328 3.194686 4.271504 3.297672 2.977201 2.708111 0.000000 5.984740 4.972075 3.948248 4.994232 2.569860 4.447627 3.996200 6.016147 2.624866 4.499271 2.008528 2.958108 3.236326 3.065160 3.932363 2.563569 3.621750 2.737844 2.537426 1.950951 0.769574 0.000000 5.487363 4.740220 3.490897 5.319249 2.733464 3.462941 4.868275 6.366222 3.660294 5.693684 1.600292 4.523524 4.089868 4.878210 5.504221 4.991325 5.888266 5.375854 4.910924 3.873895 2.541282 2.720215 0.000000 5.178855 4.701351 3.516145 5.581049 3.369965 3.101226 5.502291 6.558255 4.526871 6.445145 2.539398 5.737799 5.169364 6.234116 6.617530 6.249724 7.050020 6.768095 6.091385 5.100512 3.969810 4.164969 1.542025 0.000000 5.822448 4.996757 4.025262 5.256334 3.147305 4.300720 4.631605 6.217252 3.557190 5.266232 2.634588 3.696042 3.005194 4.015073 4.664419 4.890277 5.695388 5.190606 5.144174 3.553520 3.077243 2.937755 1.531438 2.520316 0.000000 4.276692 3.893186 2.894338 4.825974 3.083988 2.509605 4.948654 5.731618 4.204102 5.921412 2.804045 5.623036 4.999165 6.283795 6.371885 6.236773 6.900890 6.890670 6.126095 5.031775 4.467262 4.502755 2.188353 1.096205 2.791322 0.000000 5.345868 4.980111 3.727723 6.017607 3.746739 3.048299 6.040823 7.000202 5.054813 7.041301 2.762385 6.505148 6.053696 6.991566 7.383809 6.668630 7.489815 7.204929 6.335025 5.680557 4.240977 4.570592 2.202148 1.095750 3.489296 1.770793 0.000000 6.041771 5.613871 4.519396 6.447594 4.357875 4.113348 6.351870 7.382555 5.401542 7.240617 3.514098 6.311864 5.621399 6.726658 7.214229 7.086864 7.904300 7.521831 7.015516 5.865500 4.693292 4.903553 2.186117 1.095966 2.751346 1.766056 1.769492 0.000000 6.600122 5.861228 4.925987 6.163826 4.187616 5.081832 5.608737 7.075618 4.615215 6.207199 3.587584 4.527553 3.718341 4.735620 5.468597 5.919667 6.719655 6.138055 6.210180 4.579655 3.970341 3.915842 2.184398 2.755196 1.096528 3.118942 3.764709 2.530951 0.000000 6.389637 5.455811 4.530321 5.492211 3.394465 4.961070 4.612728 6.443962 3.466630 5.076399 2.906836 3.011388 2.473567 3.100474 4.061639 4.278276 5.126380 4.394525 4.661071 3.024205 2.660746 2.409413 2.183220 3.485262 1.095262 3.808985 4.349058 3.756187 1.771079 0.000000 5.057301 4.249398 3.506804 4.420695 2.815651 3.932655 3.901656 5.312982 3.072304 4.539490 2.882991 3.395637 2.563488 3.972080 4.197347 4.797284 5.433001 5.265692 5.129014 3.362937 3.651678 3.336187 2.178101 2.796326 1.096325 2.620228 3.813520 3.128855 1.770805 1.767754 0.000000 5.258450 4.589502 3.270720 5.319436 2.715157 3.058126 4.998304 6.370999 3.830410 5.891882 1.600702 5.461627 5.543049 5.846562 6.290030 4.578273 5.448264 5.081865 3.899380 4.181948 2.446471 2.873177 2.782729 3.354701 4.103674 3.765349 3.015821 4.331815 4.941827 4.322734 4.459553 0.000000 5.493046 4.792688 3.723723 5.304618 3.138988 3.756330 4.903918 6.278152 3.879355 5.667898 2.626979 5.544588 5.903829 5.904520 6.221401 4.014945 4.772851 4.532727 3.079497 4.118415 2.852485 3.130719 4.086745 4.806967 5.183226 5.068184 4.511545 5.816533 6.136857 5.175332 5.426425 1.534841 0.000000 6.692662 6.059574 4.701217 6.802956 4.085902 4.358467 6.402804 7.867336 5.139186 7.247518 2.647216 6.380010 6.426103 6.554654 7.320598 5.580272 6.561097 5.839362 4.931701 5.219767 2.827307 3.509594 3.153319 3.704298 4.556654 4.454149 3.198822 4.427087 5.171269 4.723897 5.203092 1.532382 2.523776 0.000000 6.253075 5.437323 4.408183 5.723607 3.524993 4.610407 5.068767 6.693539 3.958747 5.675386 2.950364 5.182414 5.677337 5.363939 5.882702 3.475817 4.325958 3.772968 2.548043 3.805152 2.423360 2.701937 4.306643 5.307983 5.224187 5.660458 5.145685 6.248550 6.182549 4.988912 5.564768 2.177561 1.097377 2.797904 0.000000 6.081543 5.518497 4.502561 6.127948 4.132466 4.358868 5.854311 7.048417 4.920533 6.620186 3.579260 6.624519 6.999771 6.958452 7.275550 4.965016 5.659696 5.434206 3.955622 5.191512 3.807959 4.167787 4.942636 5.493342 6.156861 5.791052 5.007347 6.481576 7.059693 6.192424 6.434431 2.188653 1.096004 2.760588 1.765875 0.000000 4.694143 3.995118 3.145177 4.422208 2.730068 3.364796 4.118171 5.334956 3.318441 4.880537 2.823868 5.248978 5.648889 5.764450 5.769737 3.639026 4.199456 4.369380 2.694547 3.798449 3.322565 3.357966 4.412376 5.060829 5.342868 5.089550 4.869053 6.128552 6.367304 5.359869 5.366345 2.188651 1.094342 3.486301 1.769600 1.772955 0.000000 7.211393 6.668540 5.359464 7.472560 4.895231 4.919107 7.155110 8.505534 5.958036 8.006704 3.595973 7.318248 7.434156 7.490430 8.216106 6.265943 7.202078 6.522585 5.486753 6.081238 3.757321 4.431199 4.214271 4.592682 5.643925 5.297672 3.909648 5.304385 6.247186 5.811728 6.256313 2.185080 2.725194 1.096174 3.074667 2.506028 3.740088 0.000000 7.359259 6.611623 5.276467 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0.01241 -0.00755 0.00575 0.00612 0.01848 0.00736 0.06254 0.00634 -0.00516 -0.03119 0.00085 -0.03319 0.02146 -0.01733 -0.21743 0.01498 -0.00097 0.00018 0.00039 -0.00020 -0.00040 0.00016 -0.00063 -0.00079 -0.00302 0.00119 -0.00149 -0.00001 -0.00023 0.00010 0.00061 0.00003 0.00040 -0.00092 -0.00048 0.00338 -0.00177 -0.00234 0.00003 0.00089 0.00024 -0.00084 -0.00069 0.00118 0.00444 -0.00283 -0.10048 -0.04888 0.00419 0.02533 -0.01216 -0.00781 -0.00712 0.01007 -0.00732 -0.01821 -0.12209 -0.06624 0.00848 0.03572 -0.01540 -0.05186 -0.04612 0.09211 -0.32721 -0.06169 -0.00049 -0.00021 -0.00018 -0.00033 0.00041 -0.00050 -0.00014 -0.00072 0.00024 -0.00044 0.00139 0.00166 -0.00002 -0.00097 0.00023 -0.00052 -0.00034 -0.00029 -0.00283 0.00045 0.00046 -0.00099 -0.00015 0.00053 -0.00022 -0.00030 0.00074 0.00114 0.00106 0.00024 0.03553 -0.00700 0.00151 0.01380 -0.00692 0.00968 0.00440 -0.01265 -0.02407 0.02409 0.03686 -0.02298 -0.01159 -0.02022 0.00778 -0.02787 0.03858 -0.07258 -0.34488 -0.04090 0.00201 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-0.00145 -0.00065 0.00004 0.00070 -0.00009 -0.00002 -0.00014 -0.00063 -0.00037 -0.00106 -0.00336 0.03537 -0.00034 -0.01373 0.00077 -0.00173 0.00033 -0.00996 -0.02053 -0.00042 0.00121 0.03732 -0.00018 -0.01694 0.00137 0.01677 -0.00012 -0.05499 -0.51190 0.15265 0.00066 0.00123 0.00000 -0.00028 0.00022 -0.00003 0.00031 0.00082 0.00257 -0.00103 -0.00270 0.00095 0.00016 0.00061 -0.00048 -0.00027 0.00021 0.00145 0.00022 0.00016 -0.00168 0.00130 0.00006 0.00004 -0.00027 -0.00057 0.00003 0.00121 0.00471 -0.00176 0.08324 -0.09867 -0.00584 0.03054 0.00326 0.02906 0.01044 -0.02736 -0.00003 0.00144 0.11239 -0.12010 -0.00247 0.03884 -0.00547 0.15180 0.03154 -0.14131 -0.38084 0.20509 -0.00219 0.00092 -0.00004 0.00024 -0.00042 0.00033 0.00099 -0.00056 -0.00068 0.00049 -0.00032 0.00060 0.00026 -0.00030 -0.00029 0.00021 -0.00016 0.00022 -0.00245 0.00035 0.00025 0.00653 -0.00015 -0.00332 0.00141 -0.00265 -0.00089 0.00150 -0.00119 0.00251 0.09605 0.01805 0.00950 -0.03571 -0.00133 -0.02297 -0.01220 0.08700 -0.01609 0.00321 0.10655 0.02423 0.00079 -0.05616 -0.00498 -0.08610 0.05093 0.29945 -0.71333 0.16424 0.00228 -0.00053 0.00023 -0.00012 -0.00008 0.00010 -0.00020 0.00165 0.00184 0.00033 0.00419 -0.00081 -0.00019 -0.00195 0.00062 -0.00247 -0.00102 0.00457 -0.00193 0.00198 0.00489 0.00229 -0.00009 -0.00300 0.00065 -0.00295 -0.00065 0.00571 0.00181 0.00006 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 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 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 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 0.53304 0.32881 0.00711 0.00215 0.00276 1.99655 0.67828 0.74135 0.75395 0.56550 0.48916 0.24694 0.18391 0.42524 0.00285 0.00290 0.00634 0.01250 0.01058 1.99659 0.67653 0.74847 0.73687 0.56905 0.51416 0.19341 0.28133 0.43943 0.00276 0.00605 0.00293 0.01227 0.01198 1.99652 0.67752 0.74717 0.74656 0.56951 0.50145 0.22704 0.22573 0.42399 0.00315 0.00468 0.00427 0.00996 0.01312 1.99708 0.67542 0.75874 0.76198 0.53891 0.53828 0.14528 0.14295 0.37740 0.00289 0.00503 0.00513 0.01012 0.00813 0.53343 0.34015 0.00233 0.00698 0.00291 1.99654 0.67690 0.75696 0.73821 0.57223 0.48491 0.18031 0.24268 0.43015 0.00275 0.00644 0.00306 0.01087 0.01097 0.53293 0.32708 0.00452 0.00489 0.00266 1.99670 0.67648 0.67469 0.76092 0.59790 0.43510 0.10594 0.15809 0.39894 0.00419 0.00738 0.00682 0.01878 0.01951 0.53096 0.33866 0.00238 0.00696 0.00289 1.99738 0.55304 0.27562 0.53402 0.58217 0.38524 0.12552 0.13616 0.12017 0.01384 0.00861 0.01339 0.00692 0.01241 1.99638 0.65730 0.71306 0.67281 0.69845 0.55719 0.32448 0.24917 0.29073 0.01214 0.00429 0.00821 0.01494 0.00634 0.52735 0.32248 0.00238 0.00211 0.00654 0.52951 0.32985 0.00686 0.00191 0.00201 0.52854 0.35748 0.00270 0.00607 0.00208 1.99642 0.65714 0.72571 0.72287 0.63259 0.55795 0.34373 0.34616 0.17773 0.01256 0.00717 0.01339 0.00834 0.00445 0.52701 0.35144 0.00310 0.00553 0.00213 0.52909 0.33002 0.00682 0.00231 0.00163 0.52689 0.32592 0.00279 0.00519 0.00303 1.99719 0.75302 0.81587 0.92832 0.75494 0.85327 0.43520 0.56134 0.34906 0.01042 0.00727 0.00851 0.00942 0.00466 0.52652 0.48554 0.00140 0.00614 0.00048 0.48070 0.42603 0.00073 0.01139 0.00031 1.99720 0.64366 0.68202 0.67804 0.72633 0.57241 0.28137 0.25206 0.29195 0.00695 0.00506 0.00662 0.00465 0.01133 1.99656 0.64778 0.69814 0.70212 0.69575 0.61109 0.31704 0.33163 0.34565 0.00784 0.00480 0.00669 0.00457 0.00856 1.99650 0.64957 0.70546 0.69697 0.69778 0.59835 0.34090 0.30604 0.32833 0.00805 0.00565 0.00557 0.00274 0.01033 0.52435 0.34625 0.00517 0.00382 0.00237 0.52643 0.34832 0.00264 0.00537 0.00330 0.52596 0.34538 0.00269 0.00259 0.00595 0.52759 0.35694 0.00278 0.00246 0.00597 0.52619 0.35153 0.00474 0.00337 0.00335 0.52435 0.35149 0.00492 0.00413 0.00235 1.99722 0.64203 0.67626 0.70892 0.69857 0.58348 0.29948 0.27470 0.26839 0.00881 0.00439 0.00748 0.00666 0.00747 1.99651 0.64928 0.70591 0.70607 0.68682 0.60277 0.34489 0.34190 0.28628 0.00767 0.00423 0.00901 0.00331 0.00807 1.99652 0.64906 0.69551 0.69711 0.70727 0.60197 0.32067 0.30889 0.34791 0.00655 0.00157 0.01025 0.00806 0.00585 0.52560 0.35755 0.00582 0.00302 0.00253 0.52770 0.35292 0.00257 0.00462 0.00401 0.52486 0.34444 0.00444 0.00484 0.00219 0.52721 0.35258 0.00236 0.00442 0.00442 0.52528 0.35220 0.00615 0.00270 0.00245 0.52669 0.34732 0.00227 0.00306 0.00606 0.52987 0.36100 0.00504 0.00405 0.00298 0.52318 0.35392 0.00593 0.00353 0.00301 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.126132 -0.116033 -0.191830 -0.150678 0.032667 0.114213 -0.112970 0.127913 0.138548 0.118141 0.235510 -0.205486 0.139141 0.129853 0.103127 -0.206202 0.110791 0.130136 0.136183 -0.488489 -0.020085 0.080850 -0.159660 -0.378211 -0.352248 0.118040 0.113945 0.117425 0.104262 0.110823 0.112760 -0.183858 -0.352723 -0.357190 0.105479 0.108174 0.119225 0.109010 0.111228 0.114593 0.097061 0.110435 -0.00000 0.2627 -1.5420 0.5005 1.6423 -95.2805 -101.0036 -104.7650 -8.7844 3.7256 -0.8561 5.0692 -0.6539 -4.4153 -8.7844 3.7256 -0.8561 -1237.8679 -476.0755 78.1164 -438.5013 -205.6382 46.0973 -436.8928 -158.9886 23.4911 -2.0205 -11981.5633 -4010.3160 -1371.0703 -2408.4324 438.1107 -2189.4736 190.2713 317.6646 193.2928 -2796.7753 -2303.5093 -896.6117 58.3494 92.3331 -718.0041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.85D-02 7.37D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 7.80D-03 2.41D-02. 123 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.49D-04 2.41D-03. 123 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.06D-06 1.16D-04. 123 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 5.20D-09 6.38D-06. 123 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 2.23D-11 4.69D-07. 85 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 9.65D-14 3.32D-08. 5 vectors produced by pass 7 Test12= 1.79D-14 1.00D-09 XBig12= 4.76D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 828 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 200.567 2.370 203.948 7.866 -8.616 144.323 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 1 6 6 6 6 1 6 1 6 1 5 6 1 1 1 6 1 1 1 7 1 1 6 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 1 0.000000237 0.000000341 -0.000001098 -0.000000201 -0.000000236 -0.000000985 -0.000000269 0.000001023 0.000000361 -0.000000166 0.000001350 -0.000001439 0.000002383 -0.000002467 0.000000105 0.000000025 -0.000000923 0.000000714 0.000001327 0.000000479 -0.000001381 -0.000000178 0.000000373 -0.000001078 -0.000003003 -0.000003235 0.000002067 -0.000000635 -0.000000158 -0.000000872 -0.001623484 0.000348671 -0.000640538 0.000001064 -0.000000523 0.000001095 -0.000000601 0.000000562 -0.000001349 -0.000000354 0.000000250 0.000000046 -0.000000688 0.000000584 -0.000000100 -0.000001337 -0.000003614 0.000002074 -0.000002006 0.000000786 -0.000000017 -0.000001420 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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 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 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 0.53311 0.32918 0.00708 0.00216 0.00276 1.99655 0.67831 0.74134 0.75304 0.56606 0.48949 0.24724 0.18489 0.42393 0.00288 0.00297 0.00632 0.01246 0.01053 1.99659 0.67670 0.74909 0.73652 0.56919 0.51554 0.19559 0.27976 0.43712 0.00275 0.00603 0.00299 0.01225 0.01191 1.99652 0.67739 0.74655 0.74563 0.57127 0.50165 0.22780 0.22653 0.42299 0.00322 0.00468 0.00429 0.00990 0.01307 1.99709 0.67577 0.75909 0.75957 0.53783 0.53396 0.14712 0.14494 0.37266 0.00294 0.00503 0.00520 0.01029 0.00803 0.53330 0.34052 0.00230 0.00700 0.00292 1.99654 0.67691 0.75686 0.73686 0.57374 0.48358 0.18115 0.24305 0.42870 0.00274 0.00649 0.00313 0.01084 0.01092 0.53295 0.32739 0.00456 0.00485 0.00266 1.99669 0.67625 0.67248 0.76132 0.60078 0.43347 0.10473 0.16047 0.40064 0.00423 0.00731 0.00687 0.01868 0.01932 0.53094 0.33878 0.00236 0.00694 0.00293 1.99741 0.54614 0.29485 0.53500 0.58215 0.38235 0.12701 0.14821 0.13535 0.01408 0.00915 0.01336 0.00734 0.01324 1.99638 0.65738 0.71257 0.67453 0.69743 0.55776 0.32260 0.25221 0.28851 0.01209 0.00439 0.00826 0.01462 0.00639 0.52716 0.32139 0.00234 0.00218 0.00653 0.52949 0.32906 0.00685 0.00193 0.00201 0.52830 0.35498 0.00271 0.00610 0.00203 1.99641 0.65716 0.72670 0.72276 0.63233 0.55845 0.34425 0.34464 0.17776 0.01260 0.00709 0.01319 0.00830 0.00456 0.52699 0.34958 0.00311 0.00559 0.00207 0.52916 0.32894 0.00681 0.00232 0.00164 0.52694 0.32441 0.00283 0.00507 0.00309 1.99719 0.75230 0.81657 0.92835 0.75391 0.85677 0.43529 0.56620 0.34915 0.01029 0.00742 0.00866 0.00922 0.00467 0.53070 0.45889 0.00200 0.00627 0.00068 0.47350 0.40701 0.00080 0.01281 0.00035 1.99719 0.64348 0.68082 0.67718 0.72567 0.57144 0.28044 0.24818 0.29317 0.00702 0.00500 0.00669 0.00460 0.01140 1.99656 0.64803 0.69814 0.70220 0.69625 0.60905 0.31613 0.33185 0.34398 0.00776 0.00473 0.00686 0.00444 0.00870 1.99650 0.64953 0.70439 0.69727 0.69774 0.59915 0.33960 0.30822 0.32862 0.00834 0.00541 0.00550 0.00276 0.01041 0.52448 0.34798 0.00512 0.00387 0.00238 0.52646 0.34991 0.00265 0.00529 0.00337 0.52636 0.34818 0.00266 0.00263 0.00594 0.52748 0.35674 0.00273 0.00247 0.00600 0.52669 0.35524 0.00484 0.00334 0.00325 0.52432 0.35123 0.00488 0.00416 0.00234 1.99721 0.64133 0.67723 0.70745 0.69648 0.58579 0.29914 0.27343 0.26796 0.00890 0.00439 0.00739 0.00656 0.00767 1.99651 0.64933 0.70438 0.70542 0.68850 0.60246 0.34347 0.34261 0.28727 0.00765 0.00428 0.00903 0.00327 0.00813 1.99652 0.64914 0.69494 0.69733 0.70698 0.60176 0.31999 0.30915 0.34833 0.00654 0.00161 0.01027 0.00810 0.00583 0.52584 0.36093 0.00577 0.00302 0.00255 0.52762 0.35363 0.00257 0.00462 0.00401 0.52485 0.34514 0.00445 0.00483 0.00220 0.52723 0.35353 0.00237 0.00442 0.00441 0.52559 0.35524 0.00613 0.00268 0.00247 0.52664 0.34737 0.00227 0.00305 0.00607 0.53030 0.36379 0.00499 0.00408 0.00298 0.52444 0.35640 0.00593 0.00347 0.00299 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.125710 -0.116003 -0.192028 -0.151475 0.040488 0.113955 -0.111507 0.127585 0.136769 0.118045 0.194365 -0.205102 0.140401 0.130659 0.105868 -0.206206 0.112662 0.131126 0.137661 -0.495988 0.001464 0.105540 -0.152299 -0.374671 -0.353447 0.116162 0.112310 0.114238 0.104580 0.106642 0.113073 -0.180920 -0.352307 -0.356483 0.101878 0.107549 0.118545 0.108040 0.107896 0.114593 0.093855 0.106776 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.352943 -0.350378 -0.319267 -0.308362 -0.299433 0.069856 0.071522 0.111989 0.161065 0.162744 1.282601 1.297368 1.197990 1.354903 1.532577 1.332164 1.358807 1.114262 0.898387 0.936987 6.241259978194D+02 0.5371 -1.8509 0.6406 2.0309 -92.5315 -102.3459 -105.0557 -9.8113 4.4324 -0.6833 7.4462 -2.3682 -5.0780 -9.8113 4.4324 -0.6833 -1217.8413 -482.6101 78.4984 -444.1742 -208.5526 49.5792 -438.8230 -160.5179 24.2428 -1.1233 -11843.9750 -4037.6403 -1386.4996 -2414.3452 455.5494 -2220.3973 199.6678 319.8457 202.3141 -2819.9244 -2315.0662 -903.6670 65.2385 95.4267 -726.0426 0 -628.5612215 6.089E-9 9.87E-6 5.5360687,-1.7606893,-3.7753793,-7.2944569,3.295409,-0.5079846 C01 [X(C14H26B1N1)] 0.211329 -0.7281988 0.2520367 0.000000018 -0.000000482 -0.000001084 0.000001455 0.000000766 -0.000001415 -0.000005394 -0.000002786 0.000001809 0.000002581 0.000000803 -0.000000712 -0.000012460 0.000016644 -0.000001150 0.000000395 -0.000000491 0.000000242 -0.000001094 -0.000003783 0.000000209 0.000000331 -0.000000084 -0.000000761 -0.000008535 -0.000014669 0.000004247 -0.000001568 0.000000081 -0.000000519 0.000004650 -0.000001118 -0.000004154 0.000009849 -0.000005996 0.000000914 -0.000000499 0.000000146 0.000000828 0.000000082 0.000000421 -0.000000252 0.000001073 0.000002077 0.000001593 0.000001529 0.000000720 0.000004090 0.000000104 0.000000822 -0.000002093 -0.000001074 0.000000466 0.000000064 -0.000000538 -0.000000386 -0.000000399 0.000001277 0.000013366 -0.000008154 0.000024719 0.000063461 0.000007774 -0.000013048 -0.000077655 0.000001557 0.000000139 0.000000480 -0.000005215 0.000002608 0.000000847 -0.000001273 0.000001701 0.000001907 -0.000001034 0.000000447 0.000000175 -0.000001419 0.000000493 0.000000107 -0.000000160 -0.000000042 0.000000242 -0.000001019 0.000000484 -0.000000232 -0.000000560 -0.000000166 0.000000410 0.000000758 0.000000287 -0.000000292 -0.000000444 -0.000004713 0.000001992 0.000003102 -0.000001063 -0.000000272 -0.000001124 -0.000001018 -0.000000196 0.000000596 -0.000000469 0.000000310 0.000001239 -0.000000792 -0.000000380 0.000000908 -0.000000682 -0.000000200 -0.000000177 -0.000000565 0.000000419 0.000000500 -0.000000063 0.000000600 0.000000583 0.000000020 0.000000079 0.000000647 0.000000414 -0.000000484 -0.000000001 -0.000000875 0.000002164 0.000001458 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2252,.9019,-.5905;1.2676,.6522,-.4167;2.237,1.6484,-.4605;1.6385,-.6613,-.1445;3.601,1.3798,-.2518;1.923,2.6692,-.6655;2.977,-.9547,.0846;.8922,-1.4487,-.1036;3.9478,.0483,.0274;3.2747,-1.9748,.3129;4.5956,2.6238,-.3934;5.8859,-1.2922,-.586;5.6696,-1.0366,-1.6251;6.9722,-1.3254,-.4553;5.4893,-2.3007,-.3839;5.5771,-.5558,1.6999;5.0909,-1.4847,2.0394;6.6549,-.6496,1.8673;5.2021,.2717,2.3083;5.331,-.2697,.2909;6.1606,2.2659,.2304;5.9837,1.5081,.1835;5.1194,2.9798,-1.8709;4.0067,3.7324,-2.6237;5.5757,1.7629,-2.6818;3.1288,3.0921,-2.7679;3.6808,4.6295,-2.0853;4.3483,4.0461,-3.6169;5.9121,2.0513,-3.6848;6.405,1.2425,-2.1896;4.7572,1.0428,-2.7991;4.4173,3.7863,.7024;4.3569,3.2622,2.1434;5.419,4.9406,.5893;5.3281,2.8479,2.4444;4.1115,4.0604,2.8535;3.61,2.4696,2.2525;5.2222,5.7171,1.3378;6.4456,4.586,.7523;5.3897,5.4147,-.3966;5.9734,3.666,-1.785;3.4182,4.1942,.4683; Gaussian 16 GINC-IRENE3732 ZOUBRITL Me_iPr-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2252,.9019,-.5905;1.2676,.6522,-.4167;2.237,1.6484,-.4605;1.6385,-.6613,-.1445;3.601,1.3798,-.2518;1.923,2.6692,-.6655;2.977,-.9547,.0846;.8922,-1.4487,-.1036;3.9478,.0483,.0274;3.2747,-1.9748,.3129;4.5956,2.6238,-.3934;5.8859,-1.2922,-.586;5.6696,-1.0366,-1.6251;6.9722,-1.3254,-.4553;5.4893,-2.3007,-.3839;5.5771,-.5558,1.6999;5.0909,-1.4847,2.0394;6.6549,-.6496,1.8673;5.2021,.2717,2.3083;5.331,-.2697,.2909;6.1606,2.2659,.2304;5.9837,1.5081,.1835;5.1194,2.9798,-1.8709;4.0067,3.7324,-2.6237;5.5757,1.7629,-2.6818;3.1288,3.0921,-2.7679;3.6808,4.6295,-2.0853;4.3483,4.0461,-3.6169;5.9121,2.0513,-3.6848;6.405,1.2425,-2.1896;4.7572,1.0428,-2.7991;4.4173,3.7863,.7024;4.3569,3.2622,2.1434;5.419,4.9406,.5893;5.3281,2.8479,2.4444;4.1115,4.0604,2.8535;3.61,2.4696,2.2525;5.2222,5.7171,1.3378;6.4456,4.586,.7523;5.3897,5.4147,-.3966;5.9734,3.666,-1.785;3.4182,4.1942,.4683; Me_iPr-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0858 1.3907 1.3918 1.4058 1.0875 1.3893 1.0856 1.4039 1.5991 1.3971 1.0869 1.4435 1.7223 1.872 1.6075 1.6074 1.0918 1.0947 1.1023 1.4569 1.1021 1.0947 1.0933 1.4586 1.8969 0.7796 1.5399 1.5318 1.0989 1.0962 1.0958 1.0962 1.0966 1.0959 1.0965 1.5345 1.5326 1.1043 1.0979 1.0961 1.0945 1.0963 1.0982 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9596 120.2774 119.7625 122.3337 118.4933 119.173 119.2331 120.5717 120.1936 116.7664 116.2174 126.9988 120.7348 119.7875 119.4776 121.1602 118.8121 120.0093 111.8034 88.2938 117.15 115.6723 94.755 90.2399 99.9989 107.6514 120.1726 108.5018 108.5065 109.4554 107.9075 109.1108 113.2482 108.3621 108.3731 112.8541 108.5131 109.3056 109.3385 114.1879 112.4138 96.4807 112.3026 119.512 100.396 108.7194 108.7906 114.0592 108.6411 110.1669 107.1315 107.8145 110.9456 112.0197 110.9525 107.7372 107.312 107.6714 111.5088 111.4045 110.8553 107.6697 107.6888 107.5265 113.4263 114.9518 102.8876 110.6257 106.8334 107.3063 110.5781 111.6236 111.5805 107.1677 107.6364 108.0577 111.4533 110.9061 112.0412 107.1663 107.6652 107.3737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 20 20 22 22 21 21 3 3 -1 -2 174.27 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 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-172.0514 57.5402 -70.5263 -53.3988 176.1928 48.1263 -6.8751 115.6823 -121.1422 -64.2203 56.2226 176.5862 61.4922 -178.0649 -57.7012 178.5094 -61.0477 59.316 179.2956 -60.3801 59.3205 56.6276 176.9519 -63.3475 -59.9641 60.3603 -179.9391 67.8511 -172.9409 -51.9188 -63.0172 56.1907 177.2128 -179.5021 -60.2941 60.7279 177.8428 -62.8446 57.1224 -52.0921 67.2204 -172.8126 64.0995 -176.588 -56.621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00303 0.00172 0.00254 0.00282 0.00291 0.00317 0.00333 0.00356 0.00386 0.00492 0.00585 0.00944 0.01234 0.01306 0.01588 0.01680 0.01777 0.01973 0.02056 0.02135 0.02338 0.02391 0.02545 0.02699 0.02757 0.02895 0.03143 0.03482 0.03541 0.03797 0.03926 0.04088 0.04162 0.04666 0.04678 0.04693 0.04709 0.04729 0.04780 0.04810 0.04875 0.04905 0.04917 0.04979 0.04991 0.08572 0.09151 0.11188 0.11356 0.11896 0.12035 0.12116 0.12215 0.12340 0.12431 0.12453 0.12922 0.12975 0.13010 0.13190 0.13631 0.13781 0.14354 0.14595 0.14951 0.15291 0.15381 0.15584 0.16407 0.16950 0.17553 0.17705 0.17804 0.18140 0.18664 0.18786 0.19140 0.19405 0.19987 0.21696 0.23433 0.24814 0.26233 0.26866 0.28856 0.29509 0.30333 0.30462 0.31790 0.32017 0.32305 0.33216 0.33473 0.33591 0.33639 0.33708 0.33814 0.33926 0.33960 0.34069 0.34101 0.34135 0.34278 0.34539 0.34653 0.34662 0.34703 0.34812 0.35163 0.36186 0.36419 0.36619 0.36768 0.37063 0.38120 0.39944 0.42955 0.47854 0.48653 0.51898 R13 R14 R25 A46 D74 1 -0.63084 -0.42549 -0.32970 0.22972 0.10988 D71 D49 D64 D68 D27 Angle between quadratic step and forces= 67.75 degrees. 1 2 0.00020726 0.00000003 0.00000002 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 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.05193 2.62799 2.63008 2.65659 2.05515 2.62534 2.05147 2.65304 3.02178 2.64011 2.05387 2.72789 3.25470 3.53751 3.03774 3.03761 2.06321 2.06863 2.08301 2.75310 2.08272 2.06871 2.06611 2.75644 3.58460 1.47323 2.90993 2.89471 2.07665 2.07143 2.07078 2.07144 2.07224 2.07088 2.07202 2.89977 2.89614 2.08676 2.07481 2.07140 2.06827 2.07174 2.07529 2.06798 2.09369 2.09924 2.09025 2.13513 2.06810 2.07996 2.08101 2.10437 2.09777 2.03796 2.02838 2.21655 2.10722 2.09069 2.08528 2.11464 2.07366 2.09456 1.95134 1.54102 2.04465 2.01886 1.65379 1.57498 1.74531 1.87887 2.09741 1.89371 1.89380 1.91036 1.88334 1.90434 1.97655 1.89128 1.89147 1.96968 1.89391 1.90774 1.90832 1.99295 1.96199 1.68391 1.96005 2.08588 1.75224 1.89751 1.89875 1.99071 1.89614 1.92277 1.86980 1.88172 1.93637 1.95511 1.93649 1.88037 1.87295 1.87922 1.94620 1.94437 1.93479 1.87919 1.87952 1.87669 1.97966 2.00629 1.79573 1.93078 1.86460 1.87285 1.92995 1.94820 1.94745 1.87043 1.87861 1.88596 1.94523 1.93568 1.95549 1.87040 1.87911 1.87402 3.04159 3.00048 -3.13418 0.00567 0.01188 -3.13146 -3.13309 0.00064 0.00402 3.13775 -0.01690 3.10010 3.12644 -0.03973 -0.01414 3.12538 3.13529 -0.00838 0.00654 -3.10777 -3.10743 0.06144 2.91168 3.04121 -1.49026 1.14229 -0.25740 -0.12787 1.62385 -2.02679 0.00876 3.12275 -3.13077 -0.01678 -2.15761 1.86641 0.04985 1.01094 -1.24822 -3.06479 0.13045 -1.91644 2.16282 1.36407 -0.78995 -2.88920 -2.86861 1.26055 -0.83870 2.99134 0.83731 -1.26194 -1.24457 2.88459 0.78534 0.85037 3.09634 -1.15707 -1.14740 1.09856 3.12835 -0.83899 1.40698 -2.84642 -2.81668 -0.57071 1.45907 0.87446 3.13460 -1.10396 2.94429 -1.07876 0.96587 -1.24100 1.01913 3.06376 1.17449 -1.10156 2.94644 -3.00286 1.00427 -1.23092 -0.93199 3.07514 0.83996 -0.11999 2.01904 -2.11433 -1.12086 0.98127 3.08201 1.07324 -3.10782 -1.00708 3.11558 -1.06548 1.03526 3.12930 -1.05383 1.03534 0.98834 3.08839 -1.10562 -1.04657 1.05349 -3.14053 1.18423 -3.01839 -0.90615 -1.09986 0.98071 3.09295 -3.13290 -1.05233 1.05990 3.10394 -1.09685 0.99697 -0.90918 1.17322 -3.01615 1.11875 -3.08204 -0.98822 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -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 0.00001 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 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0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00119 0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00012 -0.00011 -0.00004 0.00001 0.00003 0.00003 -0.00008 0.00005 -0.00008 -0.00013 -0.00001 -0.00004 0.00002 0.00011 0.00003 0.00012 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00000 0.00000 0.00010 -0.00002 0.00020 -0.00003 -0.00005 -0.00021 0.00012 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00007 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00007 0.00007 0.00011 0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00008 -0.00001 -0.00005 -0.00001 -0.00005 -0.00021 -0.00023 -0.00009 -0.00017 -0.00020 -0.00006 -0.00002 0.00001 -0.00009 0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00005 -0.00010 -0.00011 -0.00010 0.00009 0.00008 0.00009 0.00001 0.00000 0.00000 0.00005 0.00004 0.00004 0.00011 0.00010 0.00011 -0.00004 -0.00005 -0.00005 -0.00028 -0.00025 -0.00060 -0.00027 -0.00024 -0.00059 -0.00027 -0.00024 -0.00059 0.00009 -0.00000 0.00022 0.00008 -0.00001 0.00021 0.00009 0.00000 0.00022 0.00007 0.00032 0.00008 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 2.05193 2.62799 2.63008 2.65658 2.05515 2.62535 2.05147 2.65309 3.02182 2.64009 2.05387 2.72791 3.25493 3.53794 3.03777 3.03764 2.06321 2.06863 2.08300 2.75311 2.08271 2.06871 2.06611 2.75646 3.58341 1.47357 2.90993 2.89471 2.07665 2.07144 2.07078 2.07144 2.07224 2.07088 2.07202 2.89977 2.89614 2.08677 2.07481 2.07140 2.06827 2.07174 2.07529 2.06798 2.09369 2.09923 2.09026 2.13511 2.06811 2.07996 2.08103 2.10436 2.09777 2.03795 2.02850 2.21643 2.10718 2.09069 2.08530 2.11467 2.07359 2.09460 1.95126 1.54089 2.04465 2.01883 1.65381 1.57509 1.74534 1.87900 2.09743 1.89373 1.89381 1.91035 1.88335 1.90434 1.97652 1.89129 1.89149 1.96964 1.89392 1.90774 1.90832 1.99305 1.96197 1.68411 1.96002 2.08583 1.75204 1.89763 1.89877 1.99072 1.89613 1.92277 1.86980 1.88171 1.93637 1.95511 1.93650 1.88037 1.87294 1.87922 1.94620 1.94437 1.93479 1.87920 1.87952 1.87669 1.97967 2.00629 1.79574 1.93077 1.86459 1.87284 1.92995 1.94820 1.94745 1.87042 1.87862 1.88596 1.94523 1.93567 1.95549 1.87041 1.87911 1.87402 3.04159 3.00049 -3.13416 0.00566 0.01189 -3.13147 -3.13308 0.00064 0.00404 3.13776 -0.01694 3.10003 3.12643 -0.03978 -0.01415 3.12536 3.13528 -0.00838 0.00658 -3.10770 -3.10736 0.06155 2.91171 3.04124 -1.49026 1.14225 -0.25741 -0.12788 1.62381 -2.02687 0.00875 3.12270 -3.13078 -0.01682 -2.15781 1.86618 0.04975 1.01077 -1.24842 -3.06485 0.13043 -1.91643 2.16273 1.36411 -0.78993 -2.88917 -2.86866 1.26049 -0.83875 2.99124 0.83720 -1.26204 -1.24448 2.88467 0.78543 0.85038 3.09634 -1.15706 -1.14736 1.09861 3.12839 -0.83888 1.40708 -2.84632 -2.81672 -0.57076 1.45902 0.87418 3.13435 -1.10455 2.94402 -1.07900 0.96529 -1.24128 1.01889 3.06317 1.17458 -1.10157 2.94665 -3.00278 1.00426 -1.23070 -0.93190 3.07515 0.84018 -0.11992 2.01935 -2.11425 -1.12082 0.98131 3.08205 1.07330 -3.10776 -1.00702 3.11562 -1.06544 1.03531 3.12930 -1.05383 1.03534 0.98832 3.08838 -1.10564 -1.04659 1.05347 -3.14054 1.18429 -3.01833 -0.90610 -1.09979 0.98077 3.09300 -3.13282 -1.05225 1.05998 3.10391 -1.09687 0.99694 -0.90920 1.17320 -3.01617 1.11870 -3.08208 -0.98827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000004 0.001083 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.683122e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0858 1.3907 1.3918 1.4058 1.0875 1.3893 1.0856 1.4039 1.5991 1.3971 1.0869 1.4435 1.7223 1.872 1.6075 1.6074 1.0918 1.0947 1.1023 1.4569 1.1021 1.0947 1.0933 1.4586 1.8969 0.7796 1.5399 1.5318 1.0989 1.0962 1.0958 1.0962 1.0966 1.0959 1.0965 1.5345 1.5326 1.1043 1.0979 1.0961 1.0945 1.0963 1.0982 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9596 120.2774 119.7625 122.3337 118.4933 119.173 119.2331 120.5717 120.1936 116.7664 116.2174 126.9988 120.7348 119.7875 119.4776 121.1602 118.8121 120.0093 111.8034 88.2938 117.15 115.6723 94.755 90.2399 99.9989 107.6514 120.1726 108.5018 108.5065 109.4554 107.9075 109.1108 113.2482 108.3621 108.3731 112.8541 108.5131 109.3056 109.3385 114.1879 112.4138 96.4807 112.3026 119.512 100.396 108.7194 108.7906 114.0592 108.6411 110.1669 107.1315 107.8145 110.9456 112.0197 110.9525 107.7372 107.312 107.6714 111.5088 111.4045 110.8553 107.6697 107.6888 107.5265 113.4263 114.9518 102.8876 110.6257 106.8334 107.3063 110.5781 111.6236 111.5805 107.1677 107.6364 108.0577 111.4533 110.9061 112.0412 107.1663 107.6652 107.3737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 20 22 21 3 -1 174.27 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.5752 0.3249 0.6807 -179.4192 -179.5129 0.0366 0.2304 179.7798 -0.9685 177.6228 179.1321 -2.2766 -0.81 179.0712 179.6389 -0.48 0.3749 -178.0623 -178.0426 3.5202 166.8269 174.2483 -85.3855 65.4482 -14.748 -7.3266 93.0397 -116.1267 0.5017 178.9204 -179.3798 -0.9612 -123.6217 106.9377 2.8561 57.9227 -71.5179 -175.5996 7.4744 -109.8039 123.9202 78.1556 -45.2608 -165.5392 -164.3594 72.2242 -48.0542 171.3909 47.9746 -72.3038 -71.3087 165.2749 44.9965 48.7227 177.407 -66.295 -65.7412 62.9431 179.2411 -48.0705 80.6138 -163.0881 -161.3838 -32.6995 83.5985 50.103 179.5991 -63.252 168.6954 -61.8084 55.3404 -71.1042 58.3919 175.5408 67.2933 -63.115 168.8185 -172.0514 57.5402 -70.5263 -53.3988 176.1928 48.1263 -6.8751 115.6823 -121.1422 -64.2203 56.2226 176.5862 61.4922 -178.0649 -57.7012 178.5094 -61.0477 59.316 179.2956 -60.3801 59.3205 56.6276 176.9519 -63.3475 -59.9641 60.3603 -179.9391 67.8511 -172.9409 -51.9188 -63.0172 56.1907 177.2128 -179.5021 -60.2941 60.7279 177.8428 -62.8446 57.1224 -52.0921 67.2204 -172.8126 64.0995 -176.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085832 0.000000 2.149696 1.390672 0.000000 2.154059 1.391777 2.406782 0.000000 3.426227 2.449805 1.405808 2.833561 0.000000 2.451794 2.135349 1.087540 3.383004 2.156278 0.000000 3.387485 2.399100 2.760594 1.389272 2.439807 3.847929 0.000000 2.491393 2.156965 3.395165 1.085594 3.919135 4.281920 2.150720 0.000000 3.868817 2.783054 2.392697 2.421944 1.403929 3.383626 1.397086 3.405068 0.000000 4.288463 3.385571 3.847373 2.147460 3.417401 4.934689 1.086863 2.475198 2.151166 0.000000 4.701550 3.868337 2.553328 4.427057 1.599056 2.686892 3.956607 5.512212 2.688870 4.836426 0.000000 6.071046 5.013841 4.688031 4.316632 3.531611 5.603952 3.004221 5.019366 2.435090 2.844666 4.127650 0.000000 5.871057 4.867255 4.510891 4.310776 3.464680 5.356387 3.190606 5.030730 2.621538 3.220514 4.008630 1.091805 0.000000 7.106424 6.037850 5.591594 5.383885 4.327192 6.441739 4.048564 6.091432 3.356693 3.831907 4.609576 1.094672 1.774509 0.000000 6.165211 5.152063 5.116491 4.192078 4.138729 6.123544 2.888396 4.683786 2.839597 2.344403 5.004943 1.102280 1.780745 1.776334 0.000000 6.001144 4.950919 4.547785 4.350359 3.385366 5.417437 3.086947 5.098843 2.411877 3.039485 3.931300 2.421372 3.360918 2.680207 2.719342 0.000000 6.023916 5.021663 4.920477 4.167315 3.959192 5.882850 2.927626 4.714103 2.775869 2.553330 4.800455 2.749860 3.736942 3.128626 2.587864 1.102127 0.000000 7.056091 5.994535 5.497015 5.404752 4.234977 6.310343 4.098549 6.142572 3.346754 3.949399 4.479533 2.650028 3.649297 2.439570 3.025306 1.094715 1.781359 0.000000 5.793891 4.801107 4.284073 4.425545 3.216403 5.034287 3.376378 5.229861 2.612587 3.569698 3.633078 3.360058 4.171531 3.649808 3.734613 1.093341 1.780371 1.775916 0.000000 5.312072 4.226325 3.717055 3.738584 2.451171 4.600707 2.460278 4.609534 1.443539 2.671285 3.062954 1.456876 2.091437 2.089272 2.145983 1.458643 2.142677 2.093291 2.092669 0.000000 6.145168 5.192736 4.031585 5.399840 2.751217 4.350056 4.530899 6.454847 3.139324 5.130135 1.722313 3.660902 3.819743 3.745131 4.656329 3.234421 4.299287 3.379841 3.035264 2.668573 0.000000 5.841766 4.830568 3.804238 4.867670 2.425491 4.307941 3.887853 5.894699 2.510001 4.414235 1.871972 2.905742 3.137653 3.068162 3.882372 2.593144 3.632996 2.818005 2.579593 1.896889 0.779601 0.000000 5.469005 4.729589 3.474243 5.324919 2.736236 3.430258 4.888187 6.372088 3.683697 5.720112 1.607505 4.526460 4.061310 4.896058 5.498287 5.045839 5.934949 5.431745 4.980567 3.908673 2.451418 2.670828 0.000000 5.142502 4.675623 3.486344 5.573131 3.365294 3.050708 5.510404 6.549389 4.539175 6.460006 2.559284 5.738554 5.148368 6.251214 6.604009 6.288741 7.080883 6.810521 6.142432 5.125025 3.864702 4.090973 1.539867 0.000000 5.808782 4.992389 4.011735 5.274075 3.154490 4.269532 4.668127 6.236647 3.595725 5.313453 2.634061 3.717871 2.993719 4.055259 4.669065 4.957364 5.750817 5.261022 5.221455 3.609503 3.012656 2.905322 1.531817 2.518743 0.000000 4.238945 3.865909 2.864193 4.815720 3.079846 2.460243 4.953410 5.720050 4.212894 5.931746 2.830014 5.620010 4.980677 6.295542 6.351133 6.265951 6.921506 6.922250 6.166041 5.050493 4.343290 4.401088 2.186220 1.096155 2.785892 0.000000 5.298156 4.942362 3.689437 5.994221 3.732141 2.991424 6.032233 6.974773 5.051947 7.037993 2.778932 6.494466 6.022614 6.996546 7.361606 6.694144 7.509094 7.234449 6.372498 5.689683 4.135119 4.493799 2.199385 1.095811 3.487680 1.770379 0.000000 6.003753 5.590250 4.491069 6.446749 4.357912 4.060643 6.371020 7.381081 5.424318 7.269600 3.531969 6.328393 5.616621 6.762645 7.213560 7.138310 7.945786 7.579263 7.076878 5.904493 4.610346 4.853699 2.186308 1.096157 2.755685 1.765849 1.769637 0.000000 6.575463 5.848934 4.905636 6.177063 4.192590 5.040967 5.644445 7.090444 4.653061 6.256775 3.590868 4.558836 3.719700 4.791225 5.478545 5.992042 6.778282 6.218682 6.291910 4.640230 3.929001 3.906887 2.186483 2.753690 1.096583 3.109783 3.766227 2.535597 0.000000 6.392403 5.466708 4.530678 5.525065 3.411206 4.944404 4.663785 6.479533 3.518362 5.139251 2.899700 3.043979 2.460375 3.150135 4.080772 4.364322 5.200872 4.483319 4.756046 3.097317 2.638871 2.424743 2.184635 3.484284 1.095862 3.806433 4.347939 3.758656 1.770003 0.000000 5.043442 4.243332 3.491012 4.435910 2.817656 3.902569 3.933849 5.330220 3.103760 4.581326 2.883271 3.409523 2.556323 4.001094 4.189081 4.844533 5.469170 5.314220 5.184413 3.405985 3.555822 3.258325 2.178209 2.797840 1.096466 2.617602 3.812146 3.139345 1.770707 1.768291 0.000000 5.250220 4.582099 3.267565 5.312241 2.714391 3.056279 4.993335 6.362403 3.827313 5.886162 1.607436 5.441319 5.499589 5.830670 6.275357 4.603633 5.479506 5.102974 3.942951 4.177935 2.360805 2.813003 2.786637 3.351750 4.109558 3.766291 3.004178 4.327634 4.948970 4.334229 4.461253 0.000000 5.487789 4.786443 3.725438 5.293198 3.138746 3.763710 4.891376 6.264580 3.869626 5.652250 2.626746 5.525439 5.865548 5.885505 6.214138 4.032708 4.804524 4.545258 3.112056 4.105490 2.811668 3.092711 4.095824 4.802954 5.197643 5.065316 4.495399 5.813343 6.152480 5.200856 5.432720 1.534490 0.000000 6.684236 6.052873 4.697526 6.797970 4.085588 4.353914 6.401053 7.860966 5.139529 7.245485 2.647851 6.359838 6.379117 6.539560 7.306713 5.609671 6.595120 5.866039 4.980011 5.219606 2.798713 3.502247 3.160272 3.711818 4.563142 4.464630 3.205024 4.431534 5.182596 4.729756 5.206949 1.532571 2.521958 0.000000 6.247931 5.430900 4.408220 5.712247 3.522436 4.615002 5.055345 6.680520 3.947773 5.658433 2.939337 5.160931 5.636223 5.341132 5.876506 3.493038 4.358013 3.784974 2.582897 3.789072 2.435873 2.708666 4.322363 5.311641 5.245581 5.662509 5.138691 6.255750 6.208299 5.021063 5.574851 2.178184 1.097944 2.798017 0.000000 6.077845 5.513409 4.507148 6.115372 4.133872 4.371326 5.839978 7.032585 4.910222 6.601350 3.583348 6.605221 6.961660 6.938158 7.269259 4.978707 5.689498 5.442904 3.980051 5.177212 3.781467 4.141069 4.950115 5.487967 6.169389 5.788178 4.990141 6.474713 7.073061 6.215589 6.440090 2.189941 1.096136 2.758815 1.765635 0.000000 4.690140 3.989331 3.149644 4.408527 2.731160 3.376518 4.102049 5.318873 3.305729 4.860767 2.827706 5.233349 5.618816 5.747888 5.765235 3.650704 4.227928 4.375943 2.714512 3.783274 3.261213 3.292354 4.420509 5.052615 5.358174 5.081640 4.846331 6.122073 6.381707 5.389784 5.373133 2.188149 1.094482 3.484886 1.769613 1.772896 0.000000 7.202415 6.661146 5.357287 7.464871 4.895637 4.918162 7.150173 8.495553 5.956196 8.000499 3.599708 7.298761 7.388572 7.474863 8.204871 6.293290 7.237110 6.547282 5.531213 6.078615 3.743998 4.430350 4.218929 4.594532 5.649559 5.303759 3.908581 5.301397 6.256251 5.819250 6.259340 2.186256 2.724714 1.096318 3.076967 2.505141 3.739228 0.000000 7.353140 6.607060 5.273824 7.172626 4.402225 5.112578 6.570917 8.245571 5.230215 7.300100 2.930016 6.054595 6.153686 6.056405 7.044987 5.300010 6.351853 5.357081 4.751913 5.003349 2.395118 3.163964 3.349622 4.251323 4.529848 5.062047 3.962099 4.876419 5.137829 4.453725 5.293168 2.180818 2.837290 1.098195 2.670770 3.184231 3.843173 1.765966 0.000000 6.861135 6.298729 4.912165 7.145140 4.415966 4.430423 6.828060 8.210896 5.572854 7.718860 2.901621 6.727912 6.573151 6.923573 7.715996 6.330598 7.322936 6.595491 5.813907 5.726130 3.301855 3.993831 2.859285 3.114918 4.311866 4.016144 2.527661 3.650735 4.732622 4.653282 5.028475 2.192053 3.485851 1.094330 3.829237 3.745794 4.342604 1.768501 1.766721 0.000000 6.489139 5.753290 4.448182 6.341008 3.633975 4.318934 5.815939 7.403063 4.524981 6.595648 2.218326 5.101898 4.715067 5.261119 6.148033 5.488627 6.475743 5.694512 5.373181 4.495800 2.461180 2.920882 1.098914 2.139093 2.141042 3.063851 2.504983 2.478118 2.494016 2.494664 3.064089 2.936550 4.267158 2.751269 4.355882 5.013809 4.828914 3.810966 2.739962 2.307913 0.000000 4.706994 4.237276 2.956280 5.207607 2.910836 2.418082 5.182067 6.208845 4.202779 6.172636 2.143610 6.107568 6.067337 6.629483 6.870187 5.360982 6.125116 5.991285 4.685490 4.859723 3.360919 3.725339 3.137031 3.181191 4.526483 3.430958 2.603767 4.192360 5.297195 4.969745 4.732905 1.104268 2.134358 2.138942 3.060213 2.487483 2.488839 2.515881 3.065786 2.474770 3.447576 0.000000 0.6055577 0.3992069 0.3818013 1 -628.561221451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 8.43D+01 3.18D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 5.28D+00 4.13D-01. 126 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 8.36D-02 3.12D-02. 126 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.54D-04 2.40D-03. 126 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 3.62D-06 1.92D-04. 126 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.48D-08 8.13D-06. 84 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 6.18D-11 6.37D-07. 7 vectors produced by pass 7 Test12= 1.79D-14 1.00D-09 XBig12= 2.48D-13 3.67D-08. 3 vectors produced by pass 8 Test12= 1.79D-14 1.00D-09 XBig12= 1.02D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 850 with 129 vectors. Isotropic polarizability for W= 0.000000 189.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.352943 -0.350378 -0.319267 -0.308362 -0.299433 0.069856 0.071522 0.111989 0.161065 0.162744 1.282600 1.297369 1.197990 1.354902 1.532578 1.332164 1.358808 1.114262 0.898388 0.936987 6.241259994048D+02 PT61166.800S 2021-04-15T18:17:50.000 -10.29217 -10.29145 -10.29063 -10.27490 -10.27264 -10.27055 -10.26988 -10.26770 -10.26483 -10.26112 -6.83203 -1.03671 -0.94094 -0.87805 -0.85938 -0.83657 -0.83500 -0.80745 -0.76814 -0.76436 -0.73926 -0.70233 -0.67927 -0.66084 -0.65205 -0.60826 -0.59387 -0.56259 -0.54700 -0.54580 -0.53240 -0.52547 -0.51778 -0.50988 -0.50489 -0.49927 -0.48313 -0.47693 -0.46977 -0.46691 -0.45979 -0.45686 -0.45266 -0.44831 -0.43866 -0.42641 -0.41601 -0.40903 -0.40288 -0.40279 -0.39829 -0.35294 -0.35038 -0.31927 -0.30836 -0.29943 0.06986 0.07152 0.11199 0.16107 0.16274 0.17704 0.18628 0.19649 0.21094 0.21975 0.22498 0.22996 0.23323 0.23709 0.24112 0.24712 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3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 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 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 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 0.53311 0.32918 0.00708 0.00216 0.00276 1.99655 0.67831 0.74134 0.75304 0.56606 0.48949 0.24724 0.18489 0.42393 0.00288 0.00297 0.00632 0.01246 0.01053 1.99659 0.67670 0.74909 0.73652 0.56919 0.51554 0.19559 0.27976 0.43712 0.00275 0.00603 0.00299 0.01225 0.01191 1.99652 0.67739 0.74655 0.74563 0.57127 0.50165 0.22780 0.22653 0.42299 0.00322 0.00468 0.00429 0.00990 0.01307 1.99709 0.67577 0.75909 0.75957 0.53783 0.53396 0.14712 0.14494 0.37266 0.00294 0.00503 0.00520 0.01029 0.00803 0.53330 0.34052 0.00230 0.00700 0.00292 1.99654 0.67691 0.75686 0.73686 0.57374 0.48358 0.18115 0.24305 0.42870 0.00274 0.00649 0.00313 0.01084 0.01092 0.53295 0.32739 0.00456 0.00485 0.00266 1.99669 0.67625 0.67248 0.76132 0.60078 0.43347 0.10473 0.16047 0.40064 0.00423 0.00731 0.00687 0.01868 0.01932 0.53094 0.33878 0.00236 0.00694 0.00293 1.99741 0.54614 0.29485 0.53500 0.58215 0.38235 0.12701 0.14821 0.13535 0.01408 0.00915 0.01336 0.00734 0.01324 1.99638 0.65738 0.71257 0.67453 0.69743 0.55775 0.32260 0.25221 0.28851 0.01209 0.00439 0.00826 0.01462 0.00639 0.52716 0.32139 0.00234 0.00218 0.00653 0.52949 0.32906 0.00685 0.00193 0.00201 0.52830 0.35498 0.00271 0.00610 0.00203 1.99641 0.65716 0.72670 0.72276 0.63233 0.55845 0.34425 0.34464 0.17776 0.01260 0.00709 0.01319 0.00830 0.00456 0.52699 0.34958 0.00311 0.00559 0.00207 0.52916 0.32894 0.00681 0.00232 0.00164 0.52694 0.32441 0.00283 0.00507 0.00309 1.99719 0.75230 0.81657 0.92835 0.75391 0.85677 0.43529 0.56620 0.34915 0.01029 0.00742 0.00866 0.00922 0.00467 0.53070 0.45889 0.00200 0.00627 0.00068 0.47350 0.40701 0.00080 0.01281 0.00035 1.99719 0.64348 0.68082 0.67718 0.72567 0.57144 0.28044 0.24818 0.29317 0.00702 0.00500 0.00669 0.00460 0.01140 1.99656 0.64803 0.69814 0.70220 0.69625 0.60905 0.31613 0.33185 0.34398 0.00776 0.00473 0.00686 0.00444 0.00870 1.99650 0.64953 0.70439 0.69727 0.69774 0.59915 0.33960 0.30822 0.32862 0.00834 0.00541 0.00550 0.00276 0.01041 0.52448 0.34798 0.00512 0.00387 0.00238 0.52646 0.34991 0.00265 0.00529 0.00337 0.52636 0.34818 0.00266 0.00263 0.00594 0.52748 0.35674 0.00273 0.00247 0.00600 0.52669 0.35524 0.00484 0.00334 0.00325 0.52432 0.35123 0.00488 0.00416 0.00234 1.99721 0.64133 0.67723 0.70745 0.69648 0.58579 0.29914 0.27343 0.26796 0.00890 0.00439 0.00739 0.00656 0.00767 1.99651 0.64933 0.70438 0.70542 0.68850 0.60246 0.34347 0.34261 0.28727 0.00765 0.00428 0.00903 0.00327 0.00813 1.99652 0.64914 0.69494 0.69733 0.70698 0.60176 0.31999 0.30915 0.34833 0.00654 0.00161 0.01027 0.00810 0.00583 0.52584 0.36093 0.00577 0.00302 0.00255 0.52762 0.35363 0.00257 0.00462 0.00401 0.52485 0.34514 0.00445 0.00483 0.00220 0.52723 0.35353 0.00237 0.00442 0.00441 0.52559 0.35524 0.00613 0.00268 0.00247 0.52664 0.34737 0.00227 0.00305 0.00607 0.53030 0.36379 0.00499 0.00408 0.00298 0.52444 0.35640 0.00593 0.00347 0.00299 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.125710 -0.116003 -0.192027 -0.151475 0.040488 0.113955 -0.111508 0.127585 0.136768 0.118046 0.194365 -0.205102 0.140401 0.130659 0.105868 -0.206206 0.112662 0.131126 0.137661 -0.495987 0.001464 0.105540 -0.152299 -0.374671 -0.353447 0.116163 0.112310 0.114238 0.104580 0.106642 0.113073 -0.180920 -0.352307 -0.356483 0.101878 0.107549 0.118545 0.108040 0.107896 0.114593 0.093855 0.106776 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 32 33 34 C C C C C C B C C N C C C C C C 0.009707 -0.078073 -0.023890 0.040488 0.006538 0.136768 0.301369 0.171826 0.175242 -0.495987 -0.058443 -0.031960 -0.029152 -0.074144 -0.024334 -0.025955 -0.00000 200.454 6.909 217.381 6.731 -10.559 151.640 200.819 1.961 204.951 8.238 -9.970 144.884 -310.7500 -8.2856 -1.1323 -0.0007 -0.0005 -0.0003 9.7433 48.9445 61.4124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -310.7498 48.9113 61.3882 65.2383 90.9616 95.5599 129.2123 136.8960 150.1784 203.9672 226.4123 236.7846 241.1139 249.5754 255.3802 265.7654 269.1949 280.5168 301.1521 320.8478 352.4320 360.0037 394.7037 404.1805 435.6680 474.4331 492.7838 539.3860 552.1692 564.2447 586.7758 621.9385 648.3426 715.1475 773.4769 780.2522 810.6411 833.6684 869.1616 882.5914 910.6880 937.1224 944.6443 946.9137 982.3715 985.0653 989.1964 993.1490 1015.1248 1022.4597 1031.9631 1060.4832 1075.5439 1079.9951 1093.9275 1120.5900 1129.7212 1134.2516 1152.3539 1188.8425 1197.8610 1201.2799 1210.4260 1215.3187 1241.3713 1264.7262 1300.8174 1304.9167 1327.0444 1337.1124 1337.7931 1352.7942 1361.9984 1413.9552 1419.8280 1432.7082 1436.6351 1457.9694 1483.2107 1489.1649 1494.7210 1500.9996 1502.0427 1509.7310 1511.1795 1513.0529 1515.0579 1520.9516 1521.7407 1523.2046 1527.9646 1530.8637 1546.4477 1652.7430 1683.9570 2997.2613 2997.6278 3001.7624 3037.6621 3040.6378 3041.2319 3044.1776 3049.6844 3102.3549 3103.3999 3107.0470 3110.4407 3115.9839 3119.4904 3125.9144 3128.6107 3134.8801 3135.7328 3153.3192 3166.5844 3195.0006 3204.8716 3216.5999 3231.6990 3806.5827 1.2998 3.4798 3.4745 2.5635 2.7121 2.6421 3.1776 3.1271 3.1760 2.2814 2.2249 1.3192 1.1839 1.3002 1.1715 1.1249 1.7588 1.1136 1.8421 2.7521 2.6479 3.2387 2.3174 2.1086 2.6733 2.8499 2.2373 2.6485 1.6005 1.9900 3.2502 1.5160 4.2294 2.8414 1.7246 4.5159 2.1975 1.0875 2.8465 2.5327 1.4330 1.1829 1.1782 2.0323 1.3854 3.1900 1.3776 1.3959 1.2902 2.2274 1.3149 1.0923 1.9015 1.4862 2.0007 2.2788 1.3431 1.9984 1.9854 1.6846 1.1596 1.7937 1.6064 1.7016 2.5954 4.0959 1.7375 1.6799 1.4977 2.3790 2.3114 2.7992 1.4548 1.2438 1.2522 1.2241 1.2231 1.1586 1.3307 1.7203 1.0478 1.0532 1.0443 1.0512 1.0454 1.0554 1.0615 1.0523 1.0481 1.0449 1.0544 1.1204 2.3370 6.1880 5.8814 1.0784 1.0530 1.0503 1.0380 1.0363 1.0377 1.0393 1.0779 1.0842 1.0860 1.1007 1.1009 1.1021 1.1019 1.1022 1.1016 1.1014 1.1006 1.1037 1.1020 1.0868 1.0879 1.0929 1.0989 1.0087 0.0739 0.0049 0.0077 0.0064 0.0132 0.0142 0.0313 0.0345 0.0422 0.0559 0.0672 0.0436 0.0406 0.0477 0.0450 0.0468 0.0751 0.0516 0.0984 0.1669 0.1938 0.2473 0.2127 0.2030 0.2990 0.3779 0.3201 0.4540 0.2875 0.3733 0.6593 0.3455 1.0475 0.8562 0.6079 1.6198 0.8508 0.4453 1.2670 1.1624 0.7002 0.6121 0.6194 1.0736 0.7877 1.8238 0.7942 0.8112 0.7834 1.3720 0.8250 0.7238 1.2960 1.0213 1.4106 1.6859 1.0099 1.5148 1.5534 1.4028 0.9804 1.5250 1.3867 1.4807 2.3565 3.8600 1.7323 1.6854 1.5540 2.5060 2.4372 3.0182 1.5900 1.4651 1.4873 1.4804 1.4874 1.4511 1.7248 2.2477 1.3792 1.3981 1.3881 1.4117 1.4065 1.4235 1.4356 1.4342 1.4300 1.4283 1.4504 1.5470 3.2929 9.9589 9.8264 5.7078 5.5746 5.5759 5.6434 5.6448 5.6551 5.6745 5.9068 6.1479 6.1625 6.2605 6.2753 6.3048 6.3180 6.3453 6.3528 6.3775 6.3760 6.4661 6.5102 6.5366 6.5837 6.6621 6.7620 8.6117 220.1178 0.1900 0.4225 0.0588 0.7325 0.3644 0.1685 0.3568 0.1384 3.5182 0.7992 0.8777 0.2086 0.0273 0.3756 0.0204 0.9505 0.2096 1.7728 0.4326 2.0706 0.6850 2.6703 0.9854 0.9707 0.9351 21.6632 6.8682 12.7070 2.0528 7.5053 108.5028 5.0478 11.9699 38.8425 2.9916 10.5061 4.5268 10.2662 8.7123 1.4538 0.7846 0.9960 37.0400 6.7671 38.2100 2.0147 0.9014 3.6407 44.2373 21.8871 6.2042 2.1112 13.6329 4.4673 7.8509 3.4297 15.7986 1.5745 7.5857 0.6875 1.6617 8.1977 5.6456 31.5137 28.1867 4.6956 2.3891 2.7240 18.3104 5.0966 24.3716 7.3056 1.8576 3.6954 5.1768 0.9983 0.0920 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Gaussian 16 GINC-IRENE3732 ZOUBRITL Me_iPr-TS1 ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) 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 0 192.96749999999992 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NProcShared=64 Mem=60GB OldChk=Me_iPr-TS1_DZ.chk Chk=Me_iPr-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=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 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_iPr-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00299 0.00194 0.00255 0.00282 0.00300 0.00319 0.00330 0.00347 0.00378 0.00507 0.00541 0.00943 0.01257 0.01306 0.01587 0.01682 0.01777 0.01973 0.02052 0.02136 0.02338 0.02391 0.02545 0.02699 0.02756 0.02895 0.03135 0.03480 0.03531 0.03796 0.03916 0.04088 0.04162 0.04666 0.04678 0.04693 0.04709 0.04729 0.04779 0.04810 0.04875 0.04899 0.04916 0.04978 0.04991 0.08571 0.09142 0.11188 0.11356 0.11893 0.12035 0.12116 0.12212 0.12339 0.12431 0.12452 0.12922 0.12975 0.13009 0.13188 0.13630 0.13772 0.14353 0.14595 0.14947 0.15290 0.15379 0.15584 0.16406 0.16949 0.17552 0.17703 0.17802 0.18139 0.18664 0.18784 0.19140 0.19405 0.19986 0.21687 0.23423 0.24806 0.26234 0.26865 0.28854 0.29509 0.30333 0.30462 0.31790 0.32017 0.32304 0.33216 0.33473 0.33591 0.33639 0.33707 0.33814 0.33926 0.33960 0.34069 0.34101 0.34134 0.34277 0.34539 0.34653 0.34661 0.34702 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0.00013 0.00015 0.00011 0.00014 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 0.00003 0.00002 0.00002 -0.00015 -0.00013 -0.00014 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00012 0.00006 0.00006 0.00006 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 2.04969 2.62357 2.62675 2.65305 2.05241 2.62113 2.04921 2.64793 3.02273 2.63684 2.05118 2.72570 3.23543 3.48799 3.03482 3.03479 2.06117 2.06663 2.08140 2.75144 2.08114 2.06671 2.06413 2.75494 3.62545 1.47535 2.90767 2.89313 2.07460 2.06954 2.06863 2.06971 2.07058 2.06866 2.07017 2.89805 2.89470 2.08407 2.07297 2.06958 2.06633 2.06985 2.07382 2.06570 2.09404 2.09907 2.09007 2.13465 2.06763 2.08090 2.08072 2.10441 2.09804 2.03953 2.02712 2.21612 2.10831 2.08854 2.08633 2.11294 2.07541 2.09451 1.96051 1.54760 2.04243 2.01788 1.66110 1.56914 1.74214 1.88685 2.09479 1.89318 1.89438 1.91154 1.88391 1.90428 1.97482 1.89231 1.89141 1.96668 1.89399 1.90786 1.91024 1.99527 1.96241 1.67246 1.96078 2.10958 1.73364 1.89959 1.90244 1.99151 1.89417 1.92231 1.86875 1.88049 1.93712 1.95542 1.93416 1.88125 1.87324 1.87938 1.94353 1.94568 1.93554 1.87976 1.87961 1.87668 1.98080 2.00635 1.79650 1.92965 1.86525 1.87139 1.93001 1.94613 1.94942 1.87111 1.87868 1.88525 1.94323 1.93641 1.95628 1.87021 1.87941 1.87442 3.05585 2.97886 -3.13405 0.00456 0.01143 -3.13313 -3.13415 -0.00011 0.00354 3.13758 -0.01503 3.09761 3.12956 -0.04099 -0.01427 3.12644 3.13485 -0.00763 0.00409 -3.10984 -3.10497 0.06428 2.89381 3.03779 -1.49400 1.12681 -0.28012 -0.13614 1.61526 -2.04712 0.01042 3.12405 -3.13029 -0.01666 -2.17740 1.84310 0.05210 0.99155 -1.27113 -3.06214 0.13814 -1.90750 2.17280 1.36844 -0.78836 -2.88516 -2.84966 1.27673 -0.82006 3.00110 0.84431 -1.25249 -1.22843 2.89796 0.80117 0.85269 3.09815 -1.15649 -1.15216 1.09331 3.12185 -0.84821 1.39726 -2.85738 -2.82634 -0.58088 1.44767 0.86701 3.13050 -1.11521 2.93686 -1.08284 0.95464 -1.24888 1.01461 3.05208 1.17696 -1.10337 2.92784 -3.00098 1.00189 -1.25010 -0.92881 3.07406 0.82207 -0.12732 2.01782 -2.11570 -1.12950 0.97448 3.07403 1.06788 -3.11133 -1.01178 3.10790 -1.07130 1.02825 3.14096 -1.04237 1.04816 0.99493 3.09479 -1.09787 -1.03777 1.06208 -3.13058 1.18526 -3.01781 -0.90655 -1.09889 0.98123 3.09248 -3.12997 -1.04985 1.06140 3.10085 -1.10101 0.99435 -0.91165 1.16967 -3.01815 1.11561 -3.08625 -0.99089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000552 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.560985e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0847 1.3883 1.39 1.4039 1.0861 1.387 1.0844 1.4012 1.5996 1.3954 1.0854 1.4424 1.7122 1.8458 1.606 1.6059 1.0907 1.0936 1.1014 1.456 1.1013 1.0937 1.0923 1.4579 1.9185 0.7807 1.5387 1.531 1.0978 1.0952 1.0947 1.0952 1.0957 1.0947 1.0955 1.5336 1.5318 1.1028 1.097 1.0952 1.0935 1.0953 1.0974 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9794 120.2678 119.7524 122.3063 118.4665 119.227 119.2164 120.5735 120.2087 116.8563 116.1447 126.9749 120.7975 119.6644 119.538 121.0625 118.9123 120.0062 112.329 88.6716 117.0213 115.6165 95.1747 89.905 99.8179 108.107 120.0239 108.4713 108.5401 109.5233 107.9402 109.1074 113.1488 108.4212 108.3696 112.6823 108.5174 109.3122 109.4484 114.3201 112.4372 95.8256 112.3441 120.8713 99.329 108.8354 108.9995 114.1053 108.5295 110.1399 107.0726 107.7441 110.9874 112.0376 110.8193 107.7872 107.3299 107.681 111.3557 111.4793 110.8985 107.7025 107.6939 107.5262 113.4915 114.9557 102.9317 110.5607 106.8708 107.2226 110.5816 111.5051 111.6935 107.2067 107.6405 108.017 111.3387 110.9482 112.0867 107.1551 107.6823 107.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 20 22 21 3 -1 175.0873 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 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. 42 42 42 1.00e+00 60 F 0.000000 1.085832 0.000000 2.149696 1.390672 0.000000 2.154059 1.391777 2.406782 0.000000 3.426227 2.449805 1.405808 2.833561 0.000000 2.451794 2.135349 1.087540 3.383004 2.156278 0.000000 3.387485 2.399100 2.760594 1.389272 2.439807 3.847929 0.000000 2.491393 2.156965 3.395165 1.085594 3.919135 4.281920 2.150720 0.000000 3.868817 2.783054 2.392697 2.421944 1.403929 3.383626 1.397086 3.405068 0.000000 4.288463 3.385571 3.847373 2.147460 3.417401 4.934689 1.086863 2.475198 2.151166 0.000000 4.701550 3.868337 2.553328 4.427057 1.599056 2.686892 3.956607 5.512212 2.688870 4.836426 0.000000 6.071046 5.013841 4.688031 4.316632 3.531611 5.603952 3.004221 5.019366 2.435090 2.844666 4.127650 0.000000 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0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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 0.27257 0.49457 0.03070 -0.04878 0.01358 0.00479 0.00604 1.10440 0.88467 0.23125 0.23762 0.17033 0.75359 0.51992 0.53105 0.43393 0.46082 0.24957 0.16209 0.36438 0.13650 0.06480 0.06515 0.02928 0.00409 0.00484 0.01093 0.02151 0.01769 1.10442 0.88465 0.23533 0.22980 0.17179 0.75342 0.52498 0.51867 0.43392 0.45497 0.17378 0.26854 0.38029 -0.31630 0.06649 0.20479 0.01417 0.00389 0.01026 0.00481 0.02104 0.01973 1.10440 0.88468 0.23396 0.23375 0.17192 0.75319 0.52552 0.52500 0.43761 0.45617 0.20717 0.21319 0.36157 0.32220 0.01047 0.09021 0.02162 0.00458 0.00798 0.00728 0.01642 0.02280 1.10448 0.88456 0.23507 0.23554 0.16075 0.75443 0.53864 0.53540 0.41128 0.47317 0.21650 0.17466 0.34471 -0.30855 -0.14261 -0.12895 -0.08324 0.00444 0.00862 0.00893 0.01688 0.01557 0.27413 0.48723 0.04231 -0.06886 0.00498 0.01347 0.00618 1.10438 0.88465 0.23870 0.22984 0.17305 0.75312 0.53001 0.51768 0.43847 0.44351 0.14689 0.24228 0.37043 -0.05599 -0.04010 0.04704 0.04291 0.00397 0.01105 0.00504 0.01806 0.01855 0.27250 0.49448 0.02843 -0.04399 0.00912 0.00957 0.00588 1.10450 0.88469 0.20440 0.23955 0.18193 0.75391 0.48746 0.53342 0.45663 0.40471 0.07065 0.21087 0.36526 -0.14290 0.38636 -0.25464 -0.03564 0.00629 0.01183 0.01163 0.03200 0.03358 0.27272 0.48867 0.04673 -0.03830 0.00520 0.01339 0.00626 1.13287 0.85371 0.08754 0.17070 0.18907 0.64499 0.22412 0.37693 0.40269 0.37516 0.09468 0.09522 0.09266 0.54519 0.15364 0.02346 0.21434 0.02938 0.02072 0.02910 0.01690 0.02684 1.10437 0.88487 0.21896 0.20323 0.21339 0.73737 0.51811 0.49157 0.50746 0.50346 0.31706 0.25544 0.28576 0.04535 0.02160 -0.02184 -0.02248 0.01720 0.00645 0.01165 0.02098 0.00937 0.27321 0.47257 0.03879 0.01641 0.00492 0.00454 0.01219 0.27302 0.48169 0.05047 -0.00534 0.01279 0.00404 0.00424 0.27255 0.48049 0.07394 0.00751 0.00554 0.01121 0.00434 1.10439 0.88484 0.22365 0.22218 0.18907 0.73892 0.52676 0.52473 0.46504 0.49320 0.33889 0.35113 0.16809 0.06087 0.05011 -0.00689 -0.03345 0.01763 0.01085 0.01919 0.01144 0.00635 0.27202 0.47939 0.06220 0.00103 0.00627 0.01059 0.00404 0.27296 0.48131 0.04766 -0.00625 0.01276 0.00496 0.00337 0.27291 0.47456 0.04240 0.02962 0.00579 0.00998 0.00590 1.09537 0.89600 0.25597 0.30015 0.23225 0.83981 0.59199 0.66075 0.55267 0.73685 0.38178 0.54886 0.33332 -0.50880 0.02852 -0.04219 -0.07476 0.00905 0.00629 0.00735 0.00789 0.00378 0.26035 0.53055 0.11248 -0.12211 0.00362 0.01120 0.00141 0.23747 0.44532 0.23693 0.00708 0.00175 0.02124 0.00072 1.10434 0.88500 0.20638 0.20486 0.22179 0.72494 0.50024 0.49654 0.53080 0.48911 0.31029 0.29761 0.30422 -0.16405 0.00120 -0.03157 -0.05777 0.01199 0.00842 0.01145 0.00807 0.01778 1.10430 0.88493 0.21331 0.21496 0.21299 0.73133 0.50841 0.50835 0.50520 0.51088 0.30436 0.32356 0.34314 0.20546 0.00462 -0.00513 -0.00585 0.01104 0.00699 0.00981 0.00673 0.01228 1.10430 0.88494 0.21598 0.21283 0.21330 0.73242 0.50928 0.50854 0.50544 0.49316 0.33552 0.29100 0.33114 0.20405 0.00082 0.00491 0.01165 0.01202 0.00784 0.00817 0.00425 0.01482 0.27193 0.47785 0.05561 -0.01075 0.00975 0.00761 0.00490 0.27246 0.48122 0.06128 0.01102 0.00564 0.00991 0.00679 0.27185 0.48200 0.06245 -0.00520 0.00546 0.00543 0.01118 0.27220 0.48287 0.06212 -0.01992 0.00566 0.00512 0.01120 0.27278 0.48261 0.07539 0.01127 0.00907 0.00687 0.00650 0.27208 0.47649 0.06108 -0.02148 0.00939 0.00798 0.00481 1.10434 0.88505 0.20606 0.21560 0.21088 0.72438 0.49611 0.51769 0.51217 0.49383 0.33875 0.30368 0.27839 -0.29141 -0.03200 0.01880 -0.04845 0.01452 0.00796 0.01267 0.01082 0.01193 1.10430 0.88493 0.21610 0.21691 0.20884 0.73252 0.50933 0.51081 0.50176 0.49505 0.34060 0.34984 0.26642 0.14204 0.00097 0.03761 -0.01725 0.01113 0.00689 0.01329 0.00457 0.01108 1.10430 0.88495 0.21208 0.21251 0.21755 0.73230 0.50526 0.50579 0.51115 0.49293 0.30085 0.29366 0.35167 0.20175 -0.00768 0.02180 0.01279 0.00903 0.00273 0.01444 0.01219 0.00841 0.27207 0.48566 0.06357 -0.01895 0.01086 0.00603 0.00516 0.27234 0.48231 0.06199 -0.01304 0.00541 0.00884 0.00775 0.27212 0.47549 0.05867 -0.01625 0.00853 0.00939 0.00469 0.27216 0.48343 0.06750 -0.00774 0.00507 0.00856 0.00846 0.27150 0.48721 0.05573 0.00581 0.01146 0.00542 0.00513 0.27276 0.48036 0.06297 0.00088 0.00496 0.00611 0.01161 0.27435 0.47870 0.06827 -0.01403 0.00927 0.00763 0.00556 0.27035 0.48191 0.06725 -0.05342 0.01104 0.00630 0.00551 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.226522 -0.458438 -0.163429 -0.611685 0.539716 0.240558 -0.123535 0.224016 0.053529 0.205342 -0.799943 -0.329352 0.177362 0.179083 0.144432 -0.366972 0.164466 0.183223 0.158833 0.137086 0.202511 0.049488 -0.081653 -0.611662 -0.606383 0.183097 0.151669 0.166830 0.180747 0.135506 0.189660 0.008255 -0.547719 -0.600471 0.175591 0.174409 0.187352 0.162552 0.157736 0.160359 0.170252 0.211059 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.360054 -0.357421 -0.327484 -0.316378 -0.305918 0.037684 0.046139 0.046861 0.050598 0.054187 1.288899 1.312460 1.207480 1.339775 1.566264 0.148193 0.135862 0.182207 0.234815 1.083946 6.256199179861D+02 0.7723 -1.6876 0.6764 1.9753 -92.4583 -103.8084 -107.6369 -8.8503 4.5670 -0.6493 8.8429 -2.5072 -6.3357 -8.8503 4.5670 -0.6493 -1227.3294 -489.4983 80.4280 -450.3860 -205.2345 50.5120 -448.3779 -163.5215 24.9577 -1.3228 -11972.5980 -4120.8726 -1424.6029 -2410.9390 466.3128 -2252.5818 199.6397 327.3532 201.9030 -2865.2798 -2364.4156 -925.7323 61.7192 95.6533 -737.8197 0 -628.6913168 7.956E-9 9.982E-7 6.5744811,-1.8640621,-4.710419,-6.5800181,3.3954298,-0.4827201 C01 [X(C14H26B1N1)] 0.303858 -0.6639411 0.2661155 0.000000368 -0.000001615 -0.000001536 0.000000214 -0.000001648 -0.000001078 -0.000000799 -0.000001386 0.000000224 0.000000571 -0.000000938 -0.000000949 0.000000762 -0.000000508 -0.000000575 -0.000000653 -0.000001160 -0.000000298 0.000000915 -0.000000617 -0.000000213 0.000001122 -0.000001371 -0.000001082 0.000000721 -0.000000413 0.000001119 0.000001112 -0.000000414 -0.000000400 -0.000001222 0.000000346 -0.000000033 0.000001523 0.000000646 0.000000989 0.000001782 0.000000501 0.000000559 0.000001368 0.000000874 0.000001315 0.000001498 0.000000418 0.000000711 -0.000000287 0.000000831 0.000000417 0.000000630 0.000000406 0.000000784 0.000000150 0.000001084 0.000001132 -0.000000494 0.000000323 0.000000416 0.000000092 0.000000407 0.000000842 -0.000001330 -0.000001636 0.000000283 0.000000791 0.000003429 0.000000049 0.000000224 0.000000093 0.000000397 -0.000000042 -0.000000903 0.000000969 0.000001479 0.000000372 0.000000723 0.000001800 0.000001328 -0.000003992 0.000000139 -0.000000256 -0.000000074 0.000000194 -0.000000504 -0.000000540 0.000001128 0.000000085 0.000000356 0.000000643 0.000000287 0.000000925 0.000000955 -0.000000306 -0.000000019 -0.000000189 -0.000000490 -0.000000084 -0.000001736 0.000000141 -0.000000194 -0.000001521 0.000000513 -0.000000061 -0.000001427 0.000000607 0.000000241 -0.000002070 0.000000209 -0.000000358 -0.000001189 -0.000000044 -0.000000427 -0.000002118 0.000000510 -0.000000069 -0.000001555 0.000000844 0.000000411 -0.000001840 -0.000000064 -0.000000607 -0.000000223 0.000000612 0.000000554 -0.000001488 -0.000000591 -0.000000825 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2321,.9073,-.5776;1.2735,.6553,-.4086;2.2429,1.6483,-.4488;1.6427,-.6589,-.1466;3.6051,1.3757,-.246;1.9302,2.6693,-.6474;2.9794,-.9553,.0752;.896,-1.4444,-.1083;3.9513,.0445,.0211;3.274,-1.9767,.2944;4.6013,2.6193,-.3864;5.8773,-1.3137,-.5923;5.6489,-1.0745,-1.6317;6.9641,-1.3451,-.4747;5.4827,-2.3175,-.3691;5.592,-.546,1.6855;5.1042,-1.4678,2.0394;6.6698,-.6428,1.8438;5.2267,.2894,2.2869;5.3337,-.2789,.2758;6.1554,2.2828,.2486;5.977,1.5259,.1784;5.122,2.9738,-1.8636;4.0152,3.7329,-2.6162;5.5731,1.7573,-2.6763;3.137,3.0966,-2.7683;3.6904,4.6277,-2.0757;4.3637,4.0497,-3.605;5.918,2.0497,-3.6744;6.3939,1.2273,-2.1825;4.7502,1.0455,-2.8037;4.4127,3.7862,.7007;4.3427,3.2718,2.1438;5.4128,4.9412,.5892;5.3119,2.8627,2.4548;4.0901,4.0747,2.8444;3.5976,2.4793,2.2547;5.2054,5.7208,1.3301;6.4377,4.5911,.7659;5.3927,5.4083,-.3989;5.9787,3.655,-1.7775;3.4167,4.192,.457; Gaussian 16 GINC-IRENE3732 ZOUBRITL Me_iPr-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20;21;22/E:(1,2,3,4)(5,6)(11,12);;/CRV:7.3,8.3,9.3,10.3,13.3,14.3;;/rA:42nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.2321,.9073,-.5776;1.2735,.6553,-.4086;2.2429,1.6483,-.4488;1.6427,-.6589,-.1466;3.6051,1.3757,-.246;1.9302,2.6693,-.6474;2.9794,-.9553,.0752;.896,-1.4444,-.1083;3.9513,.0445,.0211;3.274,-1.9767,.2944;4.6013,2.6193,-.3864;5.8773,-1.3137,-.5923;5.6489,-1.0745,-1.6317;6.9641,-1.3451,-.4747;5.4827,-2.3175,-.3691;5.592,-.546,1.6855;5.1042,-1.4678,2.0394;6.6698,-.6428,1.8438;5.2267,.2894,2.2869;5.3337,-.2789,.2758;6.1554,2.2828,.2486;5.977,1.5259,.1784;5.122,2.9738,-1.8636;4.0152,3.7329,-2.6162;5.5731,1.7573,-2.6763;3.137,3.0966,-2.7683;3.6904,4.6277,-2.0757;4.3637,4.0497,-3.605;5.918,2.0497,-3.6744;6.3939,1.2273,-2.1825;4.7502,1.0455,-2.8037;4.4127,3.7862,.7007;4.3427,3.2718,2.1438;5.4128,4.9412,.5892;5.3119,2.8627,2.4548;4.0901,4.0747,2.8444;3.5976,2.4793,2.2547;5.2054,5.7208,1.3301;6.4377,4.5911,.7659;5.3927,5.4083,-.3989;5.9787,3.655,-1.7775;3.4167,4.192,.457; Me_iPr-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0847 1.3883 1.39 1.4039 1.0861 1.387 1.0844 1.4012 1.5996 1.3954 1.0854 1.4424 1.7122 1.8458 1.606 1.6059 1.0907 1.0936 1.1014 1.456 1.1013 1.0937 1.0923 1.4579 1.9185 0.7807 1.5387 1.531 1.0978 1.0952 1.0947 1.0952 1.0957 1.0947 1.0955 1.5336 1.5318 1.1028 1.097 1.0952 1.0935 1.0953 1.0974 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9794 120.2678 119.7524 122.3063 118.4665 119.227 119.2164 120.5735 120.2087 116.8563 116.1447 126.9749 120.7975 119.6644 119.538 121.0625 118.9123 120.0062 112.329 88.6716 117.0213 115.6165 95.1747 89.905 99.8179 108.107 120.0239 108.4713 108.5401 109.5233 107.9402 109.1074 113.1488 108.4212 108.3696 112.6823 108.5174 109.3122 109.4484 114.3201 112.4372 95.8256 112.3441 120.8713 99.329 108.8354 108.9995 114.1053 108.5295 110.1399 107.0726 107.7441 110.9874 112.0376 110.8193 107.7872 107.3299 107.681 111.3557 111.4793 110.8985 107.7025 107.6939 107.5262 113.4915 114.9557 102.9317 110.5607 106.8708 107.2226 110.5816 111.5051 111.6935 107.2067 107.6405 108.017 111.3387 110.9482 112.0867 107.1551 107.6823 107.3963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 20 20 22 22 21 21 3 3 -1 -2 175.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -179.568 0.2616 0.6552 -179.5152 -179.5736 -0.0063 0.2025 179.7698 -0.8607 177.4798 179.3109 -2.3485 -0.8175 179.1315 179.6136 -0.4374 0.2333 -178.1814 -177.9019 3.6833 165.803 174.0517 -85.5996 64.5616 -16.0502 -7.8015 92.5472 -117.2916 0.5975 178.9951 -179.3515 -0.954 -124.7563 105.6025 2.9862 56.8119 -72.8294 -175.4457 7.9163 -109.2893 124.494 78.3968 -45.1762 -165.3154 -163.2821 73.1448 -46.9944 171.9425 48.3695 -71.7697 -70.3924 166.0345 45.8953 48.8533 177.5089 -66.2641 -66.0157 62.6399 178.8669 -48.6008 80.0549 -163.7181 -161.9399 -33.2843 82.9427 49.6767 179.3642 -63.8979 168.2702 -62.0423 54.6955 -71.5551 58.1324 174.8703 67.4316 -63.2203 167.7501 -171.9463 57.4018 -71.6278 -53.2196 176.1285 47.0989 -7.2964 115.6119 -121.2223 -64.7069 55.8411 176.137 61.1918 -178.2603 -57.9644 178.0774 -61.3747 58.9212 179.9603 -59.7272 60.0517 57.0052 177.3177 -62.9033 -59.4613 60.8512 -179.3699 67.9097 -172.9081 -51.9423 -62.9625 56.2197 177.1855 -179.3348 -60.1527 60.8131 177.6666 -63.0825 56.9731 -52.2329 67.018 -172.9264 63.9208 -176.8282 -56.7727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00243 0.00178 0.00238 0.00267 0.00288 0.00300 0.00314 0.00330 0.00358 0.00456 0.00490 0.00835 0.01281 0.01318 0.01563 0.01657 0.01765 0.01943 0.02025 0.02113 0.02298 0.02403 0.02514 0.02686 0.02771 0.02928 0.03023 0.03421 0.03545 0.03736 0.03850 0.04064 0.04143 0.04567 0.04574 0.04589 0.04606 0.04627 0.04647 0.04690 0.04720 0.04780 0.04816 0.04873 0.04886 0.08451 0.08782 0.11026 0.11260 0.11703 0.11745 0.11907 0.11977 0.12051 0.12155 0.12302 0.12623 0.12724 0.12767 0.12978 0.13263 0.13434 0.14148 0.14369 0.14819 0.14993 0.15102 0.15260 0.16075 0.16806 0.17314 0.17426 0.17590 0.17911 0.18402 0.18588 0.19003 0.19349 0.19789 0.21345 0.23121 0.24042 0.25617 0.26216 0.28456 0.29144 0.30014 0.30125 0.31304 0.31542 0.32092 0.32781 0.32899 0.33023 0.33062 0.33151 0.33257 0.33358 0.33426 0.33521 0.33610 0.33617 0.33805 0.34101 0.34185 0.34214 0.34272 0.34372 0.34654 0.35699 0.35902 0.36088 0.36244 0.36501 0.37636 0.39327 0.42128 0.46905 0.47772 0.50948 R13 R14 R25 A46 D74 1 -0.62407 -0.43585 -0.30087 0.22634 0.12113 D71 D68 D27 D49 D64 Angle between quadratic step and forces= 67.88 degrees. 1 2 0.00011329 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 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.04969 2.62357 2.62675 2.65305 2.05240 2.62113 2.04921 2.64793 3.02273 2.63684 2.05118 2.72570 3.23558 3.48809 3.03481 3.03479 2.06117 2.06663 2.08140 2.75144 2.08114 2.06671 2.06413 2.75494 3.62551 1.47535 2.90767 2.89313 2.07460 2.06954 2.06863 2.06971 2.07058 2.06866 2.07016 2.89805 2.89470 2.08407 2.07297 2.06958 2.06633 2.06985 2.07382 2.06570 2.09404 2.09907 2.09007 2.13465 2.06763 2.08090 2.08072 2.10441 2.09804 2.03953 2.02711 2.21613 2.10831 2.08854 2.08633 2.11294 2.07541 2.09450 1.96051 1.54761 2.04241 2.01789 1.66111 1.56914 1.74215 1.88682 2.09481 1.89318 1.89438 1.91154 1.88391 1.90428 1.97482 1.89231 1.89141 1.96668 1.89399 1.90786 1.91024 1.99526 1.96240 1.67247 1.96077 2.10960 1.73362 1.89954 1.90240 1.99151 1.89420 1.92230 1.86877 1.88049 1.93709 1.95542 1.93416 1.88124 1.87326 1.87939 1.94352 1.94568 1.93554 1.87976 1.87961 1.87669 1.98080 2.00636 1.79650 1.92965 1.86525 1.87139 1.93001 1.94613 1.94942 1.87111 1.87868 1.88525 1.94323 1.93641 1.95628 1.87021 1.87941 1.87442 3.05585 2.97891 -3.13405 0.00457 0.01144 -3.13313 -3.13415 -0.00011 0.00354 3.13757 -0.01502 3.09761 3.12957 -0.04099 -0.01427 3.12643 3.13485 -0.00763 0.00407 -3.10985 -3.10497 0.06429 2.89381 3.03778 -1.49400 1.12681 -0.28013 -0.13616 1.61525 -2.04713 0.01043 3.12405 -3.13027 -0.01665 -2.17741 1.84311 0.05212 0.99155 -1.27111 -3.06211 0.13817 -1.90746 2.17283 1.36828 -0.78847 -2.88530 -2.84981 1.27662 -0.82021 3.00096 0.84421 -1.25262 -1.22858 2.89785 0.80102 0.85265 3.09811 -1.15653 -1.15219 1.09327 3.12182 -0.84824 1.39722 -2.85742 -2.82638 -0.58092 1.44762 0.86702 3.13050 -1.11523 2.93687 -1.08284 0.95462 -1.24887 1.01460 3.05206 1.17690 -1.10340 2.92779 -3.00103 1.00185 -1.25014 -0.92886 3.07402 0.82203 -0.12735 2.01781 -2.11573 -1.12935 0.97461 3.07417 1.06800 -3.11123 -1.01167 3.10804 -1.07119 1.02837 3.14090 -1.04244 1.04810 0.99493 3.09478 -1.09787 -1.03780 1.06205 -3.13060 1.18525 -3.01782 -0.90656 -1.09890 0.98122 3.09247 -3.12998 -1.04986 1.06139 3.10087 -1.10100 0.99437 -0.91164 1.16969 -3.01814 1.11563 -3.08623 -0.99087 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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2.65305 2.05241 2.62113 2.04921 2.64793 3.02273 2.63684 2.05118 2.72570 3.23547 3.48802 3.03482 3.03479 2.06117 2.06663 2.08140 2.75144 2.08114 2.06671 2.06413 2.75494 3.62545 1.47535 2.90767 2.89313 2.07460 2.06954 2.06863 2.06971 2.07058 2.06866 2.07017 2.89805 2.89470 2.08407 2.07297 2.06958 2.06633 2.06985 2.07382 2.06570 2.09404 2.09907 2.09007 2.13465 2.06763 2.08090 2.08072 2.10441 2.09804 2.03952 2.02712 2.21612 2.10831 2.08854 2.08633 2.11294 2.07541 2.09450 1.96051 1.54760 2.04244 2.01788 1.66109 1.56914 1.74214 1.88684 2.09479 1.89318 1.89438 1.91154 1.88391 1.90428 1.97482 1.89230 1.89141 1.96668 1.89398 1.90786 1.91023 1.99526 1.96241 1.67246 1.96078 2.10957 1.73366 1.89958 1.90245 1.99151 1.89416 1.92231 1.86875 1.88049 1.93712 1.95542 1.93415 1.88125 1.87323 1.87938 1.94353 1.94568 1.93554 1.87976 1.87961 1.87668 1.98080 2.00635 1.79650 1.92965 1.86525 1.87139 1.93001 1.94613 1.94942 1.87111 1.87868 1.88525 1.94323 1.93641 1.95628 1.87021 1.87941 1.87442 3.05586 2.97888 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-3.01814 1.11562 -3.08624 -0.99088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000619 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.830930e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 32 13 14 15 20 17 18 19 20 22 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0847 1.3883 1.39 1.4039 1.0861 1.387 1.0844 1.4012 1.5996 1.3954 1.0854 1.4424 1.7122 1.8458 1.606 1.6059 1.0907 1.0936 1.1014 1.456 1.1013 1.0937 1.0923 1.4579 1.9185 0.7807 1.5387 1.531 1.0978 1.0952 1.0947 1.0952 1.0957 1.0947 1.0955 1.5336 1.5318 1.1028 1.097 1.0952 1.0935 1.0953 1.0974 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 32 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.9794 120.2678 119.7524 122.3063 118.4665 119.227 119.2164 120.5735 120.2087 116.8563 116.1447 126.9749 120.7975 119.6644 119.538 121.0625 118.9123 120.0062 112.329 88.6716 117.0213 115.6165 95.1747 89.905 99.8179 108.107 120.0239 108.4713 108.5401 109.5233 107.9402 109.1074 113.1488 108.4212 108.3696 112.6823 108.5174 109.3122 109.4484 114.3201 112.4372 95.8256 112.3441 120.8713 99.329 108.8354 108.9995 114.1053 108.5295 110.1399 107.0726 107.7441 110.9874 112.0376 110.8193 107.7872 107.3299 107.681 111.3557 111.4793 110.8985 107.7025 107.6939 107.5262 113.4915 114.9557 102.9317 110.5607 106.8708 107.2226 110.5816 111.5051 111.6935 107.2067 107.6405 108.017 111.3387 110.9482 112.0867 107.1551 107.6823 107.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 20 22 21 3 -1 175.0873 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 32 5 5 5 21 21 21 22 22 22 32 32 32 5 5 5 21 21 21 22 22 22 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 12 16 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 12 16 16 16 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 32 21 22 23 32 5 20 5 20 12 16 22 12 16 22 20 20 20 24 25 41 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 11 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.568 0.2616 0.6552 -179.5152 -179.5736 -0.0063 0.2025 179.7698 -0.8607 177.4798 179.3109 -2.3485 -0.8175 179.1315 179.6136 -0.4374 0.2333 -178.1814 -177.9019 3.6833 165.803 174.0517 -85.5996 64.5616 -16.0502 -7.8015 92.5472 -117.2916 0.5975 178.9951 -179.3515 -0.954 -124.7563 105.6025 2.9862 56.8119 -72.8294 -175.4457 7.9163 -109.2893 124.494 78.3968 -45.1762 -165.3154 -163.2821 73.1448 -46.9944 171.9425 48.3695 -71.7697 -70.3924 166.0345 45.8953 48.8533 177.5089 -66.2641 -66.0157 62.6399 178.8669 -48.6008 80.0549 -163.7181 -161.9399 -33.2843 82.9427 49.6767 179.3642 -63.8979 168.2702 -62.0423 54.6955 -71.5551 58.1324 174.8703 67.4316 -63.2203 167.7501 -171.9463 57.4018 -71.6278 -53.2196 176.1285 47.0989 -7.2964 115.6119 -121.2223 -64.7069 55.8411 176.137 61.1918 -178.2603 -57.9644 178.0774 -61.3747 58.9212 179.9603 -59.7272 60.0517 57.0052 177.3177 -62.9033 -59.4613 60.8512 -179.3699 67.9097 -172.9081 -51.9423 -62.9625 56.2197 177.1855 -179.3348 -60.1527 60.8131 177.6666 -63.0825 56.9731 -52.2329 67.018 -172.9264 63.9208 -176.8282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084651 0.000000 2.146826 1.388334 0.000000 2.151392 1.390018 2.403116 0.000000 3.421443 2.445793 1.403933 2.828565 0.000000 2.448052 2.131777 1.086086 3.377941 2.153980 0.000000 3.382734 2.395454 2.756020 1.387043 2.434771 3.841910 0.000000 2.488300 2.154403 3.390420 1.084396 3.912940 4.275827 2.147879 0.000000 3.864630 2.780046 2.389948 2.419256 1.401222 3.379552 1.395357 3.401224 0.000000 4.281472 3.379914 3.841390 2.142968 3.411789 4.927262 1.085437 2.469879 2.149085 0.000000 4.696483 3.864205 2.551212 4.422402 1.599558 2.684246 3.952339 5.506351 2.686667 4.831999 0.000000 6.066382 5.010593 4.690727 4.308089 3.537772 5.607723 2.995311 5.006434 2.435194 2.828964 4.139920 0.000000 5.863484 4.861394 4.518204 4.292851 3.478702 5.367861 3.170828 5.004746 2.620234 3.188120 4.036434 1.090725 0.000000 7.099553 6.032382 5.590273 5.375550 4.328778 6.440906 4.041339 6.079954 3.354644 3.821973 4.615973 1.093613 1.772434 0.000000 6.165375 5.153369 5.121583 4.188875 4.144949 6.129103 2.884406 4.676345 2.841880 2.331287 5.014891 1.101430 1.779556 1.775160 0.000000 5.996853 4.947533 4.537300 4.355051 3.372179 5.402718 3.096149 5.106555 2.410586 3.058572 3.910714 2.420575 3.359542 2.681034 2.714999 0.000000 6.018891 5.017428 4.908006 4.173115 3.944094 5.865875 2.938608 4.724589 2.773047 2.579409 4.779312 2.747242 3.732072 3.129742 2.581834 1.101293 0.000000 7.050504 5.989863 5.486581 5.406832 4.223003 6.295968 4.104200 6.147328 3.344350 3.963726 4.460207 2.648135 3.647941 2.440350 3.018330 1.093655 1.780486 0.000000 5.790754 4.798666 4.270094 4.434659 3.197645 5.014016 3.389831 5.243819 2.611614 3.594160 3.600813 3.359024 4.170619 3.649238 3.730359 1.092291 1.778803 1.774250 0.000000 5.306751 4.222170 3.713809 3.734528 2.449112 4.596501 2.457739 4.604235 1.442377 2.669311 3.061773 1.455998 2.090708 2.087670 2.143352 1.457854 2.139259 2.091888 2.092568 0.000000 6.136721 5.187820 4.024473 5.401321 2.751590 4.336361 4.538907 6.456000 3.149538 5.142699 1.712197 3.703901 3.881171 3.786644 4.690021 3.222490 4.287072 3.371662 2.998449 2.690352 0.000000 5.827364 4.819340 3.788420 4.864771 2.414278 4.285531 3.892658 5.892517 2.514557 4.425859 1.845820 2.944038 3.185362 3.105439 3.913562 2.590931 3.631517 2.820784 2.556935 1.918539 0.780720 0.000000 5.462162 4.722716 3.471016 5.315165 2.733460 3.429224 4.877240 6.360878 3.674720 5.707870 1.605951 4.535333 4.089077 4.896453 5.510144 5.020623 5.912860 5.405552 4.944054 3.898984 2.450858 2.645196 0.000000 5.143096 4.675723 3.490567 5.569209 3.367847 3.058550 5.504111 6.543946 4.534701 6.451382 2.560377 5.747272 5.171986 6.250404 6.618925 6.268974 7.064525 6.788535 6.112707 5.118240 3.858733 4.065553 1.538673 0.000000 5.801117 4.984379 4.007980 5.261760 3.150450 4.268372 4.653610 6.222579 3.583252 5.296577 2.632736 3.723759 3.019297 4.050501 4.683518 4.932672 5.732280 5.233934 5.187295 3.594215 3.028221 2.892379 1.530979 2.516663 0.000000 4.246150 3.873070 2.876913 4.817689 3.089104 2.477282 4.952546 5.719949 4.214141 5.927659 2.836441 5.629817 5.000017 6.295722 6.369561 6.255575 6.915017 6.909030 6.148313 5.048376 4.344472 4.383560 2.184937 1.095156 2.781566 0.000000 5.295737 4.939688 3.690326 5.988555 3.732340 2.995586 6.025031 6.967727 5.046800 7.029114 2.777959 6.502512 6.045511 6.996735 7.372952 6.673092 7.489177 7.212256 6.341354 5.683702 4.120302 4.464327 2.197681 1.094672 3.484901 1.769215 0.000000 6.009124 5.593644 4.497332 6.444856 4.359919 4.071234 6.364751 7.378147 5.418518 7.260209 3.530156 6.335085 5.639479 6.757566 7.229449 7.114724 7.927842 7.551591 7.042649 5.893938 4.602405 4.825564 2.182889 1.095244 2.753253 1.764511 1.768089 0.000000 6.574485 5.846500 4.906273 6.169336 4.190197 5.044676 5.632464 7.081375 4.641656 6.241326 3.587319 4.562158 3.742459 4.780886 5.494288 5.964283 6.758881 6.185829 6.254048 4.622533 3.937003 3.888611 2.183165 2.751933 1.095704 3.106623 3.763459 2.533873 0.000000 6.375380 5.449134 4.518164 5.502489 3.398506 4.935625 4.638953 6.455003 3.495873 5.112220 2.894347 3.041776 2.481326 3.139918 4.084681 4.330105 5.172223 4.447980 4.713588 3.071842 2.661051 2.415956 2.183939 3.481936 1.094690 3.800649 4.345426 3.756456 1.768717 0.000000 5.038599 4.239903 3.492211 4.429711 2.821801 3.903700 3.927724 5.321598 3.101557 4.572888 2.888363 3.424386 2.583771 4.005068 4.215909 4.836838 5.467897 5.304182 5.168476 3.402663 3.580781 3.260200 2.177272 2.792390 1.095484 2.609768 3.805956 3.133184 1.769261 1.766550 0.000000 5.234459 4.570324 3.255790 5.305670 2.712720 3.037714 4.992693 6.354594 3.830839 5.888334 1.605942 5.461287 5.531294 5.849912 6.288427 4.596597 5.465776 5.100649 3.925021 4.189708 2.345539 2.797973 2.781916 3.341089 4.107008 3.759935 2.989728 4.314076 4.941920 4.334307 4.461698 0.000000 5.467547 4.772930 3.710348 5.290235 3.138483 3.738164 4.899550 6.260537 3.882628 5.666460 2.625715 5.555867 5.903478 5.919792 6.233300 4.043080 4.801519 4.563885 3.113898 4.132634 2.802792 3.095445 4.093339 4.793458 5.200092 5.060913 4.479735 5.801219 6.150253 5.206174 5.440631 1.533584 0.000000 6.668756 6.041331 4.687037 6.790858 4.083802 4.338037 6.399454 7.852562 5.141602 7.246901 2.646000 6.382378 6.416919 6.561679 7.321957 5.598509 6.578228 5.859544 4.955331 5.230038 2.781096 3.485807 3.157757 3.699681 4.563608 4.455822 3.188511 4.414366 5.176254 4.736864 5.208398 1.531808 2.519595 0.000000 6.230859 5.420387 4.395992 5.712491 3.523997 4.593123 5.067554 6.679902 3.964461 5.678048 2.938810 5.200676 5.684652 5.386821 5.902381 3.505716 4.355392 3.808656 2.580201 3.823385 2.432126 2.722419 4.324023 5.305981 5.255341 5.662641 5.125398 6.247331 6.212474 5.034903 5.591973 2.176698 1.096971 2.794697 0.000000 6.052015 5.496143 4.488325 6.110909 4.131613 4.339694 5.848313 7.027196 4.922759 6.617242 3.580178 6.636269 6.998607 6.975041 7.288773 4.995017 5.691764 5.469091 3.991385 5.205593 3.770261 4.143022 4.943939 5.471808 6.168336 5.776449 4.967197 6.455264 7.066550 6.219769 6.443110 2.186933 1.095175 2.754273 1.764521 0.000000 4.671132 3.977590 3.136028 4.408617 2.733323 3.352348 4.114382 5.317651 3.323015 4.878802 2.828826 5.262018 5.651677 5.780044 5.783303 3.667971 4.230316 4.399364 2.729530 3.812793 3.256581 3.298732 4.419154 5.046920 5.360847 5.081662 4.834924 6.114666 6.381398 5.392183 5.382548 2.187973 1.093454 3.482738 1.768044 1.770829 0.000000 7.179338 6.643979 5.341006 7.454845 4.891294 4.893783 7.148408 8.484119 5.958789 8.003397 3.595922 7.323324 7.426013 7.501825 8.220597 6.288818 7.224247 6.550073 5.515065 6.092974 3.727218 4.418000 4.213401 4.576187 5.647656 5.287864 3.884537 5.277883 6.247309 5.826016 6.257348 2.183394 2.721037 1.095319 3.073254 2.499357 3.734657 0.000000 7.340630 6.598437 5.266132 7.168537 4.402988 5.099834 6.572601 8.240268 5.235341 7.305282 2.930577 6.084829 6.202426 6.087246 7.066018 5.286891 6.333294 5.348744 4.720651 5.017548 2.382370 3.154769 3.355744 4.247755 4.541676 5.061506 3.952696 4.868187 5.142402 4.473268 5.306727 2.180090 2.833405 1.097421 2.665920 3.177790 3.839630 1.764413 0.000000 6.849946 6.289557 4.905184 7.137016 4.413643 4.421798 6.822248 8.201427 5.569934 7.714076 2.899109 6.742176 6.603971 6.934203 7.726343 6.311755 7.301295 6.578417 5.783032 5.727345 3.281710 3.968265 2.854014 3.101740 4.306870 4.005763 2.513734 3.630940 4.720650 4.654497 5.022962 2.191021 3.483096 1.093122 3.824870 3.740842 4.340817 1.766914 1.765381 0.000000 6.481654 5.745495 4.443858 6.330113 3.629640 4.317238 5.803626 7.390723 4.514465 6.582048 2.214697 5.109033 4.743220 5.260107 6.156270 5.458039 6.447941 5.662281 5.330226 4.484093 2.453349 2.891013 1.097829 2.136489 2.138597 3.060847 2.504261 2.470587 2.485675 2.495981 3.061331 2.934438 4.266063 2.752412 4.357089 5.010459 4.828042 3.810840 2.748765 2.306092 0.000000 4.690518 4.225008 2.944250 5.200278 2.908797 2.397451 5.179898 6.200197 4.204526 6.172492 2.141965 6.121147 6.089513 6.641697 6.879295 5.356364 6.114374 5.990104 4.674940 4.867947 3.345023 3.706893 3.126886 3.164390 4.516156 3.417638 2.584393 4.173327 5.283350 4.961889 4.723469 1.102842 2.133031 2.136135 3.057827 2.483387 2.489595 2.509827 3.062935 2.473116 3.441653 0.000000 0.6072234 0.3991566 0.3823772 1 -628.691316783 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 9.41D+01 3.03D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 7.54D+00 4.41D-01. 126 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.80D-01 4.13D-02. 126 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 1.81D-03 5.98D-03. 126 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 1.56D-05 4.56D-04. 126 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 1.01D-07 2.58D-05. 120 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 6.01D-10 1.47D-06. 26 vectors produced by pass 7 Test12= 2.87D-14 1.00D-09 XBig12= 3.04D-12 1.30D-07. 3 vectors produced by pass 8 Test12= 2.87D-14 1.00D-09 XBig12= 1.50D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 905 with 129 vectors. Isotropic polarizability for W= 0.000000 216.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.360054 -0.357421 -0.327484 -0.316378 -0.305918 0.037684 0.046139 0.046861 0.050598 0.054187 1.288899 1.312460 1.207480 1.339776 1.566263 0.148193 0.135862 0.182207 0.234815 1.083946 6.256199184702D+02 PT314404.700S 2021-04-15T20:06:52.000 -10.28555 -10.28468 -10.28394 -10.27069 -10.26389 -10.26259 -10.26165 -10.25919 -10.25850 -10.25469 -6.83540 -1.04289 -0.94944 -0.88450 -0.86528 -0.84396 -0.84219 -0.81181 -0.77322 -0.76927 -0.74503 -0.70944 -0.68594 -0.66707 -0.65764 -0.61549 -0.60058 -0.56906 -0.55423 -0.55161 -0.53851 -0.53202 -0.52443 -0.51626 -0.51152 -0.50537 -0.48881 -0.48234 -0.47545 -0.47274 -0.46544 -0.46210 -0.45776 -0.45357 -0.44633 -0.43263 -0.42314 -0.41526 -0.40896 -0.40836 -0.40417 -0.36005 -0.35742 -0.32748 -0.31638 -0.30592 0.03768 0.04614 0.04686 0.05060 0.05419 0.05693 0.06221 0.06338 0.06514 0.06647 0.07848 0.08135 0.08297 0.08686 0.08850 0.09431 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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 0.27257 0.49457 0.03070 -0.04878 0.01358 0.00479 0.00604 1.10440 0.88467 0.23125 0.23762 0.17033 0.75359 0.51992 0.53105 0.43393 0.46082 0.24957 0.16209 0.36438 0.13650 0.06480 0.06515 0.02928 0.00409 0.00484 0.01093 0.02151 0.01769 1.10442 0.88465 0.23533 0.22980 0.17179 0.75342 0.52498 0.51867 0.43392 0.45497 0.17378 0.26854 0.38029 -0.31630 0.06649 0.20479 0.01417 0.00389 0.01026 0.00481 0.02104 0.01973 1.10440 0.88468 0.23396 0.23375 0.17192 0.75319 0.52552 0.52500 0.43761 0.45617 0.20717 0.21319 0.36157 0.32220 0.01047 0.09021 0.02162 0.00458 0.00798 0.00728 0.01642 0.02280 1.10448 0.88456 0.23507 0.23554 0.16075 0.75443 0.53864 0.53540 0.41128 0.47317 0.21650 0.17466 0.34471 -0.30855 -0.14261 -0.12895 -0.08324 0.00444 0.00862 0.00893 0.01688 0.01557 0.27413 0.48723 0.04231 -0.06886 0.00498 0.01347 0.00618 1.10438 0.88465 0.23870 0.22984 0.17305 0.75312 0.53001 0.51768 0.43847 0.44351 0.14689 0.24228 0.37043 -0.05599 -0.04010 0.04704 0.04291 0.00397 0.01105 0.00504 0.01806 0.01855 0.27250 0.49448 0.02843 -0.04399 0.00912 0.00957 0.00588 1.10450 0.88469 0.20440 0.23955 0.18193 0.75391 0.48746 0.53342 0.45663 0.40471 0.07065 0.21087 0.36526 -0.14290 0.38636 -0.25464 -0.03564 0.00629 0.01183 0.01163 0.03200 0.03358 0.27272 0.48867 0.04673 -0.03830 0.00520 0.01339 0.00626 1.13287 0.85371 0.08754 0.17070 0.18907 0.64499 0.22412 0.37693 0.40269 0.37516 0.09468 0.09522 0.09266 0.54519 0.15364 0.02346 0.21434 0.02938 0.02072 0.02910 0.01690 0.02684 1.10437 0.88487 0.21896 0.20323 0.21339 0.73737 0.51811 0.49157 0.50746 0.50346 0.31706 0.25544 0.28576 0.04535 0.02160 -0.02184 -0.02248 0.01720 0.00645 0.01165 0.02098 0.00937 0.27321 0.47257 0.03879 0.01641 0.00492 0.00454 0.01219 0.27302 0.48169 0.05047 -0.00534 0.01279 0.00404 0.00424 0.27255 0.48049 0.07394 0.00751 0.00554 0.01121 0.00434 1.10439 0.88484 0.22365 0.22218 0.18907 0.73892 0.52676 0.52473 0.46504 0.49320 0.33889 0.35113 0.16809 0.06087 0.05011 -0.00689 -0.03345 0.01763 0.01085 0.01919 0.01144 0.00635 0.27202 0.47939 0.06220 0.00103 0.00627 0.01059 0.00404 0.27296 0.48131 0.04766 -0.00625 0.01276 0.00496 0.00337 0.27291 0.47456 0.04240 0.02962 0.00579 0.00998 0.00590 1.09537 0.89600 0.25597 0.30015 0.23225 0.83981 0.59199 0.66075 0.55267 0.73685 0.38178 0.54886 0.33332 -0.50880 0.02852 -0.04219 -0.07476 0.00905 0.00629 0.00735 0.00789 0.00378 0.26035 0.53055 0.11248 -0.12211 0.00362 0.01120 0.00141 0.23747 0.44532 0.23693 0.00708 0.00175 0.02124 0.00072 1.10434 0.88500 0.20638 0.20486 0.22179 0.72494 0.50024 0.49654 0.53080 0.48911 0.31029 0.29761 0.30422 -0.16405 0.00120 -0.03157 -0.05777 0.01199 0.00842 0.01145 0.00807 0.01778 1.10430 0.88493 0.21331 0.21496 0.21299 0.73133 0.50841 0.50835 0.50520 0.51088 0.30436 0.32356 0.34314 0.20546 0.00462 -0.00513 -0.00585 0.01104 0.00699 0.00981 0.00673 0.01228 1.10430 0.88494 0.21598 0.21283 0.21330 0.73242 0.50928 0.50854 0.50544 0.49316 0.33552 0.29100 0.33114 0.20405 0.00082 0.00491 0.01165 0.01202 0.00784 0.00817 0.00425 0.01482 0.27193 0.47785 0.05561 -0.01075 0.00975 0.00761 0.00490 0.27246 0.48122 0.06128 0.01102 0.00564 0.00991 0.00679 0.27185 0.48200 0.06245 -0.00520 0.00546 0.00543 0.01118 0.27220 0.48287 0.06212 -0.01992 0.00566 0.00512 0.01120 0.27278 0.48261 0.07539 0.01127 0.00907 0.00687 0.00650 0.27208 0.47649 0.06108 -0.02148 0.00939 0.00798 0.00481 1.10434 0.88505 0.20606 0.21560 0.21088 0.72438 0.49611 0.51769 0.51217 0.49383 0.33875 0.30368 0.27839 -0.29141 -0.03200 0.01880 -0.04845 0.01452 0.00796 0.01267 0.01082 0.01193 1.10430 0.88493 0.21610 0.21691 0.20884 0.73252 0.50933 0.51081 0.50176 0.49505 0.34060 0.34984 0.26642 0.14204 0.00097 0.03761 -0.01725 0.01113 0.00689 0.01329 0.00457 0.01108 1.10430 0.88495 0.21208 0.21251 0.21755 0.73230 0.50526 0.50579 0.51115 0.49293 0.30085 0.29366 0.35167 0.20175 -0.00768 0.02180 0.01279 0.00903 0.00273 0.01444 0.01219 0.00841 0.27207 0.48566 0.06357 -0.01895 0.01086 0.00603 0.00516 0.27234 0.48231 0.06199 -0.01304 0.00541 0.00884 0.00775 0.27212 0.47549 0.05867 -0.01625 0.00853 0.00939 0.00469 0.27216 0.48343 0.06750 -0.00774 0.00507 0.00856 0.00846 0.27150 0.48721 0.05573 0.00581 0.01146 0.00542 0.00513 0.27276 0.48036 0.06297 0.00088 0.00496 0.00611 0.01161 0.27435 0.47870 0.06827 -0.01403 0.00927 0.00763 0.00556 0.27035 0.48191 0.06725 -0.05342 0.01104 0.00630 0.00551 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 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.226522 -0.458438 -0.163429 -0.611685 0.539716 0.240558 -0.123535 0.224016 0.053529 0.205342 -0.799943 -0.329352 0.177362 0.179083 0.144432 -0.366972 0.164466 0.183223 0.158833 0.137086 0.202511 0.049488 -0.081653 -0.611662 -0.606383 0.183097 0.151669 0.166830 0.180747 0.135506 0.189660 0.008255 -0.547719 -0.600471 0.175591 0.174409 0.187352 0.162552 0.157737 0.160359 0.170252 0.211059 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 32 33 34 C C C C C C B C C N C C C C C C -0.231916 0.077128 -0.387669 0.539716 0.081807 0.053529 -0.547945 0.171526 0.139550 0.137086 0.088599 -0.110066 -0.100469 0.219314 -0.010367 -0.119824 -0.00000 222.931 6.192 240.844 5.509 -8.577 185.459 219.211 1.034 222.712 6.753 -7.650 175.242 -277.5842 -7.7182 -3.7758 -0.0003 0.0004 0.0007 4.7659 49.2143 58.0736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -277.5838 49.2027 58.0431 64.2193 86.9269 92.1687 128.8776 133.3023 147.1489 201.3465 223.3952 234.5800 238.7872 241.3438 249.4907 253.5098 261.8969 272.6717 299.5675 319.5606 350.6486 357.3683 395.0259 401.4537 433.1310 472.7756 496.0529 536.1132 551.0326 563.1338 585.7063 631.4091 647.2784 713.4352 768.8866 770.7685 777.3793 810.3311 863.8535 878.3017 905.4887 932.5717 937.0518 940.7370 979.7748 981.6725 985.9007 986.4181 1015.7868 1018.9855 1029.5943 1062.8235 1069.7750 1073.7660 1087.3594 1113.4129 1121.4523 1128.6252 1145.1795 1179.8709 1189.5222 1193.0468 1202.3057 1208.7349 1234.1627 1254.6847 1291.5269 1297.0872 1317.9048 1322.3314 1329.3251 1342.1236 1354.3989 1397.1074 1403.6049 1415.8263 1420.2072 1446.0291 1470.6407 1477.3438 1482.6067 1487.5906 1488.3777 1494.7846 1496.0750 1498.2282 1501.9592 1505.1916 1507.7137 1509.0494 1510.3125 1518.6767 1533.6633 1636.6721 1667.0836 2978.2283 2981.5662 2985.3813 3016.8535 3020.5777 3021.0384 3023.4540 3028.0558 3079.7022 3079.9930 3080.2895 3084.1222 3089.5797 3092.5000 3100.1309 3102.6217 3109.0324 3110.1608 3129.4076 3140.6858 3172.6337 3182.3835 3193.5364 3208.0563 3812.0364 1.3293 3.4560 3.5764 2.5082 2.6232 2.7343 3.1662 3.2299 3.0342 2.2954 2.3737 1.2195 1.2232 1.0886 1.2981 1.2519 1.1043 1.6260 1.8700 2.7938 2.6863 3.1439 2.3229 2.1030 2.6651 2.8269 2.5180 2.5310 1.3582 2.7027 3.1570 1.5023 3.5966 2.6072 1.4755 1.1221 4.4746 2.4422 3.0153 2.5317 1.4653 1.2259 1.1884 1.9140 2.9766 1.4414 1.3964 1.3831 2.0071 1.4474 1.2866 1.1327 1.9908 1.4998 1.9163 2.2689 1.3229 2.1069 2.0031 1.6955 1.1997 1.7698 1.6195 1.7299 2.6354 4.0551 1.8503 1.7795 2.0456 1.9942 1.6076 2.7050 1.4220 1.2405 1.2484 1.2238 1.2256 1.1560 1.3317 1.6859 1.0467 1.0544 1.0435 1.0476 1.0493 1.0506 1.0583 1.0448 1.0537 1.0587 1.0433 1.1232 2.2933 6.2297 5.8263 1.0520 1.0520 1.0801 1.0386 1.0369 1.0375 1.0428 1.0728 1.0823 1.0997 1.0837 1.1001 1.1017 1.1012 1.1020 1.1010 1.1007 1.0996 1.1030 1.1015 1.0864 1.0879 1.0932 1.0989 1.0087 0.0603 0.0049 0.0071 0.0061 0.0117 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