Gaussian 09 GINC-KIMIK6010 EGARCIA preopt freq loose EM64L-G09RevD.01 5-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=5,loose,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf=(xqc,maxcyc=512) 548.195911 1 1 AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.9015,-2.0388,.8389;.6018,-1.8731,.3066;-.0864,-3.0288,-.1077;1.7614,-4.446,.5443;-1.0828,-2.9216,-.5297;2.2103,-5.4307,.6401;.0038,-.5173,.1827;.8201,.5671,.1909;2.6366,-.8083,1.2951;2.2896,-.529,2.2993;3.7148,-.9931,1.3586;2.3501,.3562,.3177;2.7322,.076,-.6752;3.0732,1.5902,.7547;2.9631,2.035,2.1765;3.2304,3.0865,2.2991;3.6554,1.4346,2.7841;1.9609,1.851,2.5734;3.9765,2.2034,-.1071;4.4007,3.1679,.1688;3.877,2.0138,-1.177;-4.4166,-.1774,-.1294;-5.2307,.4878,1.3798;-6.3163,.534,1.2431;-4.8484,1.4917,1.5867;-4.9987,-.1567,2.2327;-5.029,.9124,-1.4778;-6.1236,.9436,-1.479;-4.6753,.5347,-2.4415;-4.6374,1.9237,-1.3341;-5.2702,-1.7788,-.4277;-5.035,-2.4724,.3849;-4.9155,-2.2103,-1.3683;-6.3546,-1.6348,-.4802;-2.0715,-.3443,.0143;.4825,-4.2982,.0029;-.0737,-5.1698,-.3317;2.4636,-3.3115,.9602;3.4608,-3.4144,1.3832;4.904,1.3155,.1507;5.8201,.2944,.1909;5.5248,-.2263,-.617;7.1842,.7363,.0108;4.7458,-.7822,-1.9589;7.285,1.3465,-.8929;7.4486,1.3273,.8884;7.837,-.1379,-.0545;5.1767,-.4854,-2.777;4.4763,-2.1946,-2.0584;3.9421,-2.4731,-1.1494;3.8386,-2.4014,-2.924;5.4039,-2.7731,-2.1339;.3618,2.0131,-.0747;.3378,2.5088,-1.3786;-.0295,2.8272,.9881;-.0768,3.8186,-1.6195;.647,1.867,-2.2163;-.4452,4.1371,.7473;-.0108,2.4366,2.0159;-.4687,4.6329,-.5562;-.0951,4.2096,-2.6471;-.754,4.7786,1.5855;-.7956,5.6655,-.7463;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-180169.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS3b-8.chk #p opt=(maxstep=5,loose,modredundant) B3LYP genecp SCRF=(PCM,Solvent=D 1/7=-1,8=5,14=-1,18=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=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,8=5,14=-1,18=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=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/7=-1,8=5,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 preopt freq loose B F 19 40 B F 40 41 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4142 1.5042 1.3966 1.4075 1.4869 1.0874 1.3954 1.0864 1.3966 1.3975 1.3574 2.0893 1.5496 1.54 1.0985 1.0958 1.5471 1.1002 1.4956 1.4938 1.3909 1.0918 1.0995 1.0935 1.0891 1.0911 1.3095 1.8393 1.8387 1.8391 2.3554 1.0951 1.094 1.0938 1.0951 1.0939 1.0939 1.0939 1.094 1.0952 1.0868 1.0881 1.3725 1.0055 1.4452 1.6482 1.095 1.0905 1.093 0.9711 1.4413 1.0905 1.0948 1.0959 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.8646 120.625 121.4953 117.6401 120.5187 121.838 118.7736 121.6192 119.6058 120.5618 120.1259 119.3121 119.0853 118.7965 122.1169 119.0431 124.7593 115.8374 109.3219 111.1291 109.4894 107.4958 109.1303 110.2284 109.694 107.6843 112.8892 108.3128 110.2991 107.8101 119.218 119.7841 120.42 112.0584 108.4801 111.2787 108.0378 110.2196 106.542 119.1006 118.1421 92.2421 115.9638 105.9442 98.0385 103.8819 104.0376 114.5989 104.0405 114.7288 114.2252 110.5868 109.4105 109.4394 109.3476 109.4192 108.6057 110.523 109.4949 109.4157 109.3925 109.3731 108.6113 109.3843 109.4146 110.6631 108.5984 109.3808 109.3666 120.0228 119.7662 120.2109 120.7739 119.2668 119.9593 99.5344 113.5083 109.6001 111.1046 107.1095 109.0608 109.8707 109.965 109.6778 111.9114 118.3666 108.9237 106.5231 110.4048 111.3312 108.9935 109.706 109.8053 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A112 A113 A114 A115 A116 A117 7 19 41 7 19 41 35 40 42 35 40 42 22 41 44 22 41 44 56 1 1 56 1 1 -1 -1 -1 -2 -2 -2 181.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1137 175.8251 180.8212 169.7686 165.6081 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 -179.4447 1.1871 -0.8361 179.7957 80.9922 -160.5155 -38.5111 -97.6036 20.8887 142.8931 0.7653 -179.316 179.3226 -0.7587 -179.3481 0.2264 0.0112 179.5857 19.833 -159.7545 -159.5082 20.9043 0.467 -179.6571 -179.962 -0.086 179.6237 -0.2517 -0.5528 179.5718 179.7676 -0.1505 -0.0567 -179.9748 0.4913 173.3 -179.9356 -7.1268 107.7252 -131.995 -11.6967 -71.1692 49.1107 169.409 -37.87 79.8014 -161.3115 148.6913 -93.6372 25.2498 -88.6166 91.3781 84.3992 -95.6061 55.0573 -62.2215 -179.9923 -64.5639 178.1574 60.3866 177.6 60.3212 -57.4496 73.7269 -114.9512 -49.3791 121.9428 -167.4592 3.8627 -160.4999 80.3113 -36.5814 28.2347 -90.9542 152.1531 172.2463 22.2546 -78.0948 -16.5376 -166.5293 93.1213 94.2542 -151.7561 -143.0416 -29.0519 -24.1885 89.8012 54.2394 -66.2632 174.8494 -54.3866 -174.8892 66.2234 -179.8116 59.6858 -59.2016 -53.88 -174.4523 66.6173 54.744 -65.8283 175.2412 -179.7466 59.6811 -59.2493 -66.4594 174.6925 54.1156 -174.9681 66.1838 -54.3932 59.203 -59.6451 179.778 92.5449 -134.9834 -23.5928 108.8789 -52.4839 67.5171 -173.8551 57.7977 177.7987 -63.5736 53.9742 172.1748 -65.5921 -176.7213 -58.5207 63.7124 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 5.00e-02 1.00e-07 1.00e-06 346 378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 23 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00229 0.00341 0.00458 0.00619 0.00648 0.00649 0.00672 0.00764 0.00934 0.01055 0.01086 0.01099 0.01316 0.01408 0.01524 0.01605 0.01649 0.01756 0.01821 0.01954 0.02061 0.02078 0.02092 0.02126 0.02130 0.02134 0.02142 0.02152 0.02154 0.02154 0.02155 0.02157 0.02199 0.02309 0.02503 0.02762 0.02990 0.03481 0.03772 0.03911 0.04182 0.04624 0.05204 0.05462 0.05785 0.05820 0.05842 0.05849 0.06001 0.06006 0.06018 0.06483 0.06692 0.07106 0.07118 0.07466 0.07583 0.07626 0.07671 0.07972 0.08023 0.08222 0.08280 0.08588 0.08740 0.08852 0.09050 0.09634 0.10029 0.11107 0.13476 0.13731 0.14964 0.15116 0.15532 0.15698 0.15925 0.15961 0.15981 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16006 0.16019 0.16032 0.16041 0.16065 0.16114 0.16162 0.16164 0.16247 0.16290 0.17590 0.17859 0.19238 0.20753 0.21758 0.21994 0.22002 0.22058 0.22607 0.22900 0.23280 0.23329 0.23401 0.24170 0.24512 0.24725 0.25030 0.25169 0.26755 0.27919 0.30341 0.31291 0.31903 0.32996 0.33226 0.33506 0.33700 0.33714 0.33720 0.33749 0.33784 0.33837 0.33996 0.34146 0.34223 0.34227 0.34240 0.34246 0.34267 0.34321 0.34356 0.34358 0.34366 0.34370 0.34372 0.34391 0.34465 0.34602 0.34621 0.34675 0.34747 0.34774 0.34974 0.35051 0.35120 0.35187 0.35228 0.36625 0.39136 0.39387 0.39698 0.41439 0.42115 0.42459 0.44211 0.45270 0.45810 0.45995 0.46167 0.46307 0.46411 0.46545 0.46690 0.47003 0.53185 0.54855 0.76967 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.10277125e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.67355 2.84475 2.63864 2.65859 2.80306 2.05466 2.63665 2.05302 2.63949 2.64171 2.57100 3.94586 2.92320 2.81182 2.07617 2.06898 2.93299 2.07735 2.82867 2.82262 2.63163 2.06328 2.07794 2.06441 2.05798 2.06145 2.47464 3.47475 3.47468 3.47440 4.44123 2.06936 2.06730 2.06704 2.06955 2.06702 2.06724 2.06725 2.06716 2.06944 2.05359 2.05592 2.59357 1.89960 2.72960 3.11737 2.06928 2.06083 2.06561 1.83524 2.72368 2.06052 2.06893 2.07095 2.65841 2.65935 2.63897 2.05326 2.63836 2.05227 2.64098 2.05358 2.64159 2.05388 2.05294 2.05881 2.10350 2.12068 2.05699 2.09717 2.12901 2.07184 2.12006 2.09129 2.10295 2.09584 2.08440 2.07175 2.10576 2.10470 2.08424 2.15128 2.04590 1.91263 1.94012 1.90403 1.87889 1.90052 1.92715 1.88732 1.90616 1.98284 1.88091 1.91362 1.89050 2.08065 2.08904 2.10047 1.95196 1.89201 1.94310 1.88594 1.91928 1.86852 2.07454 2.05992 1.62984 2.01973 1.85182 1.70850 1.81448 1.81638 1.99756 1.81648 1.98566 2.01057 1.93061 1.90818 1.91018 1.90968 1.90927 1.89557 1.93092 1.90973 1.90753 1.90967 1.91070 1.89492 1.91073 1.90972 1.92926 1.89556 1.90926 1.90897 2.09473 2.09085 2.09759 2.10654 2.08217 2.09447 1.72960 1.98736 1.91909 1.93888 1.86901 1.90401 1.91709 1.91981 1.91430 1.95360 2.07898 1.89989 1.85953 1.92685 1.94306 1.90362 1.91381 1.91589 2.10692 2.11441 2.06177 2.11073 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-0.00030 -0.00056 -0.00037 -0.00063 -0.00038 -0.00064 0.00117 0.00127 0.00125 0.00141 0.00151 0.00150 0.00012 0.00080 0.00115 -0.00015 0.00054 0.00089 0.00150 0.00211 0.00128 0.00188 0.00137 0.00198 0.00010 0.00004 0.00003 0.00009 0.00003 0.00002 0.00044 0.00037 0.00036 -0.00023 -0.00012 -0.00015 -0.00023 -0.00012 -0.00015 -0.00044 -0.00033 -0.00036 0.00015 0.00014 0.00015 0.00009 0.00008 0.00009 -0.00002 -0.00003 -0.00001 -0.00035 0.00018 -0.00103 -0.00049 0.00004 0.00002 0.00002 0.00094 0.00091 0.00092 -0.00067 -0.00074 -0.00072 -0.00057 -0.00065 -0.00063 -0.00025 -0.00039 -0.00006 -0.00020 0.00025 0.00026 0.00005 0.00007 -0.00001 -0.00001 0.00014 0.00013 0.00001 -0.00004 0.00000 -0.00005 0.00007 0.00009 0.00008 0.00009 -0.00008 -0.00009 -0.00002 -0.00004 2.67350 2.84475 2.63865 2.65865 2.80307 2.05465 2.63663 2.05302 2.63950 2.64170 2.57099 3.94587 2.92327 2.81187 2.07619 2.06901 2.93286 2.07730 2.82869 2.82265 2.63166 2.06327 2.07794 2.06437 2.05795 2.06149 2.47464 3.47477 3.47466 3.47436 4.44119 2.06937 2.06729 2.06705 2.06956 2.06702 2.06724 2.06724 2.06716 2.06943 2.05359 2.05592 2.59357 1.89973 2.72961 3.11645 2.06927 2.06083 2.06559 1.83525 2.72369 2.06051 2.06893 2.07093 2.65838 2.65932 2.63893 2.05328 2.63838 2.05228 2.64100 2.05361 2.64157 2.05390 2.05296 2.05881 2.10351 2.12067 2.05698 2.09725 2.12895 2.07182 2.12007 2.09128 2.10296 2.09583 2.08439 2.07183 2.10580 2.10458 2.08421 2.15129 2.04590 1.91249 1.94012 1.90421 1.87873 1.90063 1.92716 1.88750 1.90609 1.98278 1.88096 1.91347 1.89057 2.08055 2.08915 2.10042 1.95193 1.89205 1.94310 1.88585 1.91936 1.86851 2.07438 2.06004 1.62975 2.01946 1.85279 1.70822 1.81455 1.81637 1.99758 1.81647 1.98588 2.01030 1.93065 1.90822 1.91013 1.90968 1.90921 1.89558 1.93091 1.90965 1.90756 1.90963 1.91074 1.89497 1.91067 1.90974 1.92925 1.89559 1.90930 1.90895 2.09472 2.09087 2.09759 2.10654 2.08217 2.09447 1.73049 1.98728 1.91884 1.93887 1.86899 1.90401 1.91708 1.91983 1.91432 1.95352 2.07913 1.89997 1.85951 1.92683 1.94306 1.90358 1.91386 1.91591 2.10691 2.11434 2.06185 2.11068 2.08634 2.08580 2.11102 2.07593 2.09616 2.09884 2.08798 2.09635 2.09843 2.08789 2.09680 2.08535 2.09867 2.09914 3.11962 3.08831 3.05518 3.13653 2.94433 2.87835 -3.13576 0.00152 -0.01482 3.12246 1.39814 -2.81062 -0.68127 -1.72259 0.35183 2.48118 0.01564 -3.12901 3.13584 -0.00881 -3.13641 0.00142 0.00958 -3.13577 0.35394 -2.83482 -2.79215 0.30228 0.01136 -3.13433 -3.13403 0.00346 3.13397 -0.00351 -0.01073 3.13498 3.13585 -0.00267 -0.00265 -3.14117 0.04066 3.11622 -3.05380 0.02176 1.86876 -2.33766 -0.24399 -1.32691 0.74985 2.84352 -0.71229 1.33012 -2.84062 2.49139 -1.74939 0.36306 -2.14432 1.01157 0.93259 -2.19470 0.99532 -1.06324 -3.11747 -1.09145 3.13317 1.07895 3.13248 1.07391 -0.98031 1.15848 -2.15544 -0.95536 2.01390 -3.00358 -0.03431 -2.80085 1.40498 -0.64589 0.51421 -1.56315 2.66916 3.02296 0.42778 -1.33102 -0.29294 -2.88813 1.63626 1.70037 -2.59167 -2.43187 -0.44072 -0.36569 1.62546 0.94875 -1.15539 3.05353 -0.94852 -3.05265 1.15627 3.12555 1.02142 -1.05285 -0.95541 -3.06056 1.14978 0.94178 -1.16337 3.04697 -3.13971 1.03833 -1.03452 -1.15800 3.04968 0.94635 -3.05385 1.15383 -0.94949 1.04311 -1.03239 -3.13572 1.58931 -2.36110 -0.44103 1.89173 -0.92142 1.17194 -3.04066 1.00212 3.09547 -1.11712 0.93723 3.00189 -1.14873 -3.07794 -1.01328 1.11929 3.13358 0.02141 -0.02190 -3.13407 -3.13592 0.01930 0.01962 -3.10835 0.01102 -3.12455 3.12320 -0.01237 -0.00644 -3.13588 3.12137 -0.00807 0.00272 3.13644 3.13825 -0.01121 -0.00498 -3.13870 3.12440 -0.00932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.007935 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.552339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4148 1.5054 1.3963 1.4069 1.4833 1.0873 1.3953 1.0864 1.3968 1.3979 1.3605 2.0881 1.5469 1.488 1.0987 1.0949 1.5521 1.0993 1.4969 1.4937 1.3926 1.0918 1.0996 1.0924 1.089 1.0909 1.3095 1.8388 1.8387 1.8386 2.3502 1.0951 1.094 1.0938 1.0952 1.0938 1.0939 1.0939 1.0939 1.0951 1.0867 1.0879 1.3725 1.0052 1.4444 1.6496 1.095 1.0905 1.0931 0.9712 1.4413 1.0904 1.0948 1.0959 1.4068 1.4073 1.3965 1.0865 1.3962 1.086 1.3975 1.0867 1.3979 1.0869 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-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 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.9612 120.5219 121.5063 117.8571 120.1592 121.9833 118.7075 121.4703 119.8219 120.49 120.0826 119.4271 118.7026 120.6512 120.5902 119.4184 123.2592 117.2216 109.5855 111.161 109.093 107.6523 108.8916 110.4176 108.1354 109.215 113.6085 107.7684 109.6425 108.3175 119.2122 119.6932 120.3483 111.8391 108.4041 111.3311 108.0562 109.9666 107.0583 118.8624 118.0248 93.3829 115.7218 106.1016 97.8899 103.962 104.0712 114.4519 104.0767 113.7701 115.1972 110.6156 109.3305 109.4453 109.4164 109.3929 108.6082 110.6334 109.4194 109.2933 109.416 109.4748 108.5709 109.4769 109.4189 110.5384 108.6076 109.3926 109.3757 120.0192 119.7971 120.1833 120.6956 119.2998 120.0044 99.0988 113.8674 109.9556 111.0896 107.0864 109.0919 109.8409 109.9973 109.6814 111.9331 119.1169 108.8555 106.5432 110.4006 111.3289 109.0692 109.653 109.7723 120.7178 121.1465 118.1307 120.9357 119.5375 119.5053 120.955 118.939 120.1014 120.2549 119.6299 120.1142 120.232 119.627 120.1372 119.4803 120.2482 120.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 7 19 41 7 19 35 40 42 35 40 22 41 44 22 41 56 1 1 56 1 -1 -1 -1 -2 -2 178.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 176.946 175.1683 179.7168 168.6104 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 -179.6808 0.0819 -0.8499 178.9127 80.0821 -161.0454 -39.05 -98.7365 20.1359 142.1313 0.8969 -179.2788 179.6856 -0.49 -179.7035 0.0813 0.5385 -179.6767 20.2977 -162.4066 -159.9497 17.346 0.6524 -179.5817 -179.5652 0.2008 179.5648 -0.2002 -0.6164 179.6186 179.6683 -0.1548 -0.1513 -179.9744 2.3243 178.5692 -174.9731 1.2718 107.0526 -133.9712 -14.0082 -76.0429 42.9333 162.8963 -40.8274 76.1877 -162.7778 142.7034 -100.2816 20.753 -122.8765 57.9543 53.4453 -125.7238 57.0518 -60.8933 -178.5902 -62.511 179.5438 61.8469 179.495 61.5498 -56.147 66.393 -123.4658 -54.7169 115.4243 -172.0706 -1.9294 -160.5437 80.4267 -37.0786 29.381 -89.6485 152.8462 173.1963 24.4638 -76.3279 -16.7761 -165.5087 93.6997 97.3382 -148.6124 -139.4089 -25.3596 -21.0308 93.0185 54.3536 -66.2009 174.953 -54.3513 -174.9058 66.248 179.056 58.5015 -60.3447 -54.7276 -175.3501 65.8866 53.9733 -66.6493 174.5874 -179.867 59.5104 -59.2529 -66.3574 174.7254 54.2131 -174.9776 66.1053 -54.407 59.7669 -59.1502 -179.6626 91.0809 -135.2917 -25.2107 108.4167 -52.7955 67.1461 -174.2181 57.3634 177.3051 -64.0592 53.7375 172.0379 -65.7757 -176.3203 -58.0199 64.1665 179.555 1.2491 -1.2513 -179.5572 -179.6888 1.0908 1.1211 -178.0993 0.6317 -179.0228 178.9381 -0.7164 -0.37 -179.6705 178.8414 -0.4591 0.1514 179.6997 179.8042 -0.6475 -0.2808 -179.829 179.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 4 7 8 9 12 14 15 19 23 27 31 36 38 43 49 53 54 55 56 58 60 5 6 10 11 13 16 17 18 20 21 24 25 26 28 29 30 32 33 34 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 22 41 44 6-31G* 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0745239850 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection 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3.42479 43.65115 43.72790 43.98401 87.92679 11.0718 3.0844 -2.5083 11.7639 -29.2435 -163.7008 -170.4724 8.1962 -12.3664 8.4047 91.8954 -42.5619 -49.3335 8.1962 -12.3664 8.4047 165.7633 -28.4141 -40.6383 -30.0186 10.1949 -103.8986 -6.2424 5.7699 -10.4133 23.8775 -7300.7222 -5469.8912 -1276.9929 404.6231 -562.7073 -5.4837 51.1532 -195.7125 61.6100 -2832.5123 -1982.7419 -1184.8063 138.1506 -5.7361 16.4348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.98,-1.987,.8711;.654,-1.8774,.3901;-.0234,-3.0636,.0534;1.8884,-4.406,.6785;-1.0414,-2.995,-.3222;2.3662,-5.3749,.7929;.0169,-.5443,.2584;.8131,.5571,.1954;2.7045,-.7197,1.2389;2.3858,-.3899,2.2373;3.7872,-.8787,1.2716;2.3503,.3851,.2079;2.6838,.0402,-.7812;3.0915,1.6418,.5425;2.9579,2.2243,1.9114;3.2476,3.2768,1.935;3.6239,1.6722,2.5902;1.9417,2.1084,2.2952;4.047,2.1355,-.3421;4.4972,3.1065,-.1414;3.9608,1.862,-1.3946;-4.3839,-.1239,-.1317;-5.2248,.5299,1.3671;-6.3006,.6339,1.1912;-4.8021,1.506,1.6228;-5.0582,-.1529,2.2052;-4.8852,1.0393,-1.4646;-5.9763,1.1159,-1.5198;-4.4967,.6831,-2.4231;-4.4601,2.0265,-1.2616;-5.3,-1.6701,-.5195;-5.1337,-2.4019,.2764;-4.9282,-2.0868,-1.4601;-6.3726,-1.4687,-.6102;-2.0566,-.3678,.087;.584,-4.3125,.1878;.0379,-5.2109,-.0868;2.5792,-3.2394,1.0194;3.5958,-3.3013,1.4021;4.9405,1.2425,.0031;5.818,.1933,.1156;5.5376,-.3358,-.6919;7.2056,.5765,-.0036;4.7597,-.8882,-2.0376;7.378,1.1529,-.9184;7.4458,1.1856,.8685;7.8261,-.3234,-.0063;5.2099,-.6165,-2.8541;4.4293,-2.288,-2.1316;3.8697,-2.5362,-1.2293;3.7977,-2.4731,-3.0065;5.3315,-2.9076,-2.1879;.284,1.9382,.0323;.6966,2.7432,-1.0451;-.6269,2.4826,.9566;.1961,4.0367,-1.2077;1.3938,2.3433,-1.7763;-1.1257,3.7767,.7962;-.9302,1.8839,1.8104;-.7185,4.5585,-.2887;.5173,4.6343,-2.0565;-1.8242,4.1776,1.526;-1.1041,5.5665,-.4126;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; 0.1966809 0.0840711 0.0650979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 502 503 505 506 506 MxSgAt= 63 MxSgA2= 63. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 506 507 507 507 MxSgAt= 63 MxSgA2= 63. 1 4.35598156e+00 1.21348744e+00 -9.86850601e-01 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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000048088 0.000121427 -0.000114177 0.001129322 -0.000574458 0.000297756 -0.000438752 0.000362206 -0.000162130 -0.000077770 0.000265310 -0.000000790 0.000020823 0.000057575 0.000136205 -0.000027121 0.000015643 -0.000021813 -0.002500109 0.002764784 -0.000483892 -0.002189936 0.014457858 -0.003755207 -0.000163417 0.000078754 -0.000181660 -0.000012896 -0.000048058 0.000012106 0.000042701 0.000141808 0.000209598 0.001027300 -0.000105037 -0.000942871 0.000263175 -0.000201946 0.000104887 -0.001548083 0.002288148 -0.000117532 0.000291855 -0.000866823 0.001019302 -0.000494770 -0.000031355 -0.000069343 0.000366312 0.000050968 -0.000178859 0.002535674 0.000107233 -0.000331670 0.000177731 -0.000638967 0.000041755 -0.000165515 0.000028850 -0.000085854 -0.000458326 0.000281476 0.000159622 0.000265737 0.000233541 0.000153042 0.000141432 0.000042129 -0.000039108 0.000044082 -0.000095279 -0.000022657 0.000054113 -0.000077910 -0.000068394 -0.000053468 -0.000003507 0.000031343 0.000123045 0.000164588 -0.000057120 -0.000074694 -0.000074265 -0.000050404 0.000065194 0.000005584 0.000038949 0.000096312 -0.000062400 0.000062355 -0.000019597 0.000020191 0.000007596 -0.000000973 0.000015154 0.000018599 -0.000034308 0.000002054 0.000044897 0.000082650 0.000073675 -0.000037782 0.001538276 0.003202584 -0.000306979 0.000090730 -0.000019796 -0.000105651 0.000004511 0.000062820 0.000009961 0.000152507 -0.000054084 0.000072386 -0.000078822 0.000086162 -0.000050411 -0.000364658 0.000349259 0.000096379 0.000350612 -0.000372480 -0.000200220 0.000074483 0.000168498 -0.000115515 -0.000134017 -0.000103547 0.000072564 0.000079267 -0.000175854 0.000191464 -0.000016468 0.000055750 0.000027659 -0.000025989 0.000026593 -0.000029452 0.000039866 0.000009268 0.000013543 0.000039653 -0.000000099 -0.000134185 -0.000038738 0.000113740 -0.000027180 -0.000080464 -0.000101545 -0.000052508 0.000009715 -0.000023209 -0.000011518 -0.000055007 -0.000019474 0.000033350 0.005777771 -0.033934609 0.007988688 0.003171003 -0.002311156 -0.010917297 -0.002557294 0.002084531 0.010277481 0.000086154 0.003676142 -0.009839073 -0.002597788 0.004184346 0.007130945 -0.003297223 0.006732252 0.008530765 -0.002006049 0.002866324 -0.009291760 -0.003605822 0.011122902 -0.001971031 0.000091920 -0.003244496 0.007863249 0.002362148 -0.005129552 -0.006415186 0.002570086 -0.008050224 0.001542785 0.033934609 0.003673335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.09951141092 -1563.09953650532 -0.000025094403 -1563.09953676000 -0.000000254681 -1563.09953678101 -0.000000021008 -1563.09953679014 -0.000000009129 -1563.09953679040 -0.000000000258 -1563.09953679056 -0.000000000169 -1563.09953679 7 1.465006579476e+03 -9.794821010065e+03 3.667052818224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT42077.300S Wed Jul 5 16:18:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C H C C H H H C H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.111435 0.087423 -0.204974 -0.141143 0.176614 0.143134 -0.135173 -0.053283 -0.370020 0.178927 0.165039 -0.223269 0.189179 0.284890 -0.528150 0.198985 0.218029 0.206384 -0.590220 0.209602 0.225578 0.635002 -0.653734 0.197070 0.212115 0.212321 -0.654455 0.197018 0.211807 0.213076 -0.655921 0.212786 0.211846 0.197296 -0.281526 -0.150014 0.142962 -0.210218 0.138770 0.356088 -0.658895 0.482439 -0.230754 -0.656015 0.176792 0.193034 0.190474 0.447700 -0.222797 0.186351 0.175484 0.167044 0.078612 -0.167084 -0.175752 -0.142377 0.154132 -0.143505 0.159734 -0.138496 0.147727 0.148260 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-0.25309 -0.24014 -0.21350 -0.09953 -0.04864 -0.02354 -0.01936 -0.00745 -0.00526 -0.00358 -0.00332 0.02242 0.04060 0.04692 0.05401 0.05822 0.06416 0.08197 0.08776 0.09382 0.09766 0.10084 0.10196 0.10405 0.10610 0.11305 0.11606 0.11816 0.12121 0.12334 0.12976 0.13334 0.13743 0.14089 0.14335 0.14577 0.15001 0.15186 0.15300 0.15691 0.15990 0.16182 0.16542 0.16754 0.16930 0.17251 0.17434 0.17665 0.18051 0.18356 0.18387 0.18911 0.19017 0.19190 0.20101 0.20502 0.21013 0.21248 0.22285 0.22671 0.23209 0.23390 0.24312 0.24678 0.25467 0.25711 0.26218 0.28009 0.28410 0.29100 0.29303 0.30523 0.31406 0.31904 0.33219 0.33334 0.33790 0.34700 0.36457 0.37531 0.39539 0.40328 0.41170 0.42023 0.44111 0.44889 0.46281 0.47156 0.47490 0.48210 0.49406 0.50028 0.50765 0.51345 0.51484 0.52203 0.52714 0.52954 0.54154 0.54439 0.54713 0.55014 0.55548 0.56238 0.56375 0.56955 0.57499 0.58418 0.59254 0.59583 0.60031 0.60544 0.60910 0.61488 0.61816 0.62142 0.62424 0.62784 0.63184 0.63887 0.64338 0.64766 0.65080 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43.65299 43.74685 43.98858 87.93012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C H C C H H H C H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.111553 0.085052 -0.205806 -0.140448 0.177086 0.143286 -0.151495 -0.017184 -0.372995 0.180237 0.169696 -0.226012 0.188053 0.282017 -0.530537 0.198916 0.217635 0.213511 -0.594782 0.208570 0.225160 0.636834 -0.655012 0.197488 0.212055 0.212746 -0.655593 0.197086 0.213123 0.214033 -0.655549 0.212798 0.211912 0.196895 -0.289313 -0.150496 0.143146 -0.211619 0.139282 0.355871 -0.656687 0.481664 -0.229470 -0.656898 0.176623 0.192849 0.190543 0.447555 -0.223252 0.187432 0.174783 0.166493 0.079060 -0.187483 -0.166812 -0.139904 0.145688 -0.146528 0.175913 -0.141226 0.146657 0.149392 0.146413 1.00000 4.39201811e+00 1.22038636e+00 -1.15572030e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1634 3.1019 -2.9375 11.9529 -26.6510 -163.7925 -173.2592 5.3474 -16.3516 7.7989 94.5833 -42.5583 -52.0250 5.3474 -16.3516 7.7989 184.3428 -30.1772 -58.3706 -28.0373 11.7847 -115.8146 -5.3731 -3.2219 -21.3473 17.5365 -7356.7657 -5404.6448 -1187.0753 439.5051 -494.4824 131.7961 5.9287 -124.9434 75.9851 -2802.1624 -1960.9637 -1181.6542 146.1121 -12.3856 53.1440 0 -1563.0995368 8.993E-9 1.88E-4 70.3203477,-31.641064,-38.6792836,3.9756945,-12.1570168,5.7982671 C01 [X(C24H35Au1O2P1)] 3.3672851 1.0597784 -1.1838988 0.000005614 -0.000030991 -0.000003210 0.000002244 0.000041528 0.000006825 -0.000002768 -0.000031480 0.000010412 0.000010319 0.000003691 0.000007338 0.000000595 -0.000002062 0.000001773 -0.000000591 0.000001674 0.000008094 0.000059148 0.000009052 -0.000016017 -0.000048389 0.000007013 -0.000021239 -0.000010777 0.000049555 -0.000048460 0.000005205 0.000005668 0.000016044 0.000015581 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AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.98,-1.987,.8711;.654,-1.8774,.3901;-.0234,-3.0636,.0534;1.8884,-4.406,.6785;-1.0414,-2.995,-.3222;2.3662,-5.3749,.7929;.0169,-.5443,.2584;.8131,.5571,.1954;2.7045,-.7197,1.2389;2.3858,-.3899,2.2373;3.7872,-.8787,1.2716;2.3503,.3851,.2079;2.6838,.0402,-.7812;3.0915,1.6418,.5425;2.9579,2.2243,1.9114;3.2476,3.2768,1.935;3.6239,1.6722,2.5902;1.9417,2.1084,2.2952;4.047,2.1355,-.3421;4.4972,3.1065,-.1414;3.9608,1.862,-1.3946;-4.3839,-.1239,-.1317;-5.2248,.5299,1.3671;-6.3006,.6339,1.1912;-4.8021,1.506,1.6228;-5.0582,-.1529,2.2052;-4.8852,1.0393,-1.4646;-5.9763,1.1159,-1.5198;-4.4967,.6831,-2.4231;-4.4601,2.0265,-1.2616;-5.3,-1.6701,-.5195;-5.1337,-2.4019,.2764;-4.9282,-2.0868,-1.4601;-6.3726,-1.4687,-.6102;-2.0566,-.3678,.087;.584,-4.3125,.1878;.0379,-5.2109,-.0868;2.5792,-3.2394,1.0194;3.5958,-3.3013,1.4021;4.9405,1.2425,.0031;5.818,.1933,.1156;5.5376,-.3358,-.6919;7.2056,.5765,-.0036;4.7597,-.8882,-2.0376;7.378,1.1529,-.9184;7.4458,1.1856,.8685;7.8261,-.3234,-.0063;5.2099,-.6165,-2.8541;4.4293,-2.288,-2.1316;3.8697,-2.5362,-1.2293;3.7977,-2.4731,-3.0065;5.3315,-2.9076,-2.1879;.284,1.9382,.0323;.6966,2.7432,-1.0451;-.6269,2.4826,.9566;.1961,4.0367,-1.2077;1.3938,2.3433,-1.7763;-1.1257,3.7767,.7962;-.9302,1.8839,1.8104;-.7185,4.5585,-.2887;.5173,4.6343,-2.0565;-1.8242,4.1776,1.526;-1.1041,5.5665,-.4126;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; Gaussian 09 GINC-KIMIK6010 EGARCIA opt freq EM64L-G09RevD.01 5-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf=(xqc,maxcyc=512) gfinputgfprint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.98,-1.987,.8711;.654,-1.8774,.3901;-.0234,-3.0636,.0534;1.8884,-4.406,.6785;-1.0414,-2.995,-.3222;2.3662,-5.3749,.7929;.0169,-.5443,.2584;.8131,.5571,.1954;2.7045,-.7197,1.2389;2.3858,-.3899,2.2373;3.7872,-.8787,1.2716;2.3503,.3851,.2079;2.6838,.0402,-.7812;3.0915,1.6418,.5425;2.9579,2.2243,1.9114;3.2476,3.2768,1.935;3.6239,1.6722,2.5902;1.9417,2.1084,2.2952;4.047,2.1355,-.3421;4.4972,3.1065,-.1414;3.9608,1.862,-1.3946;-4.3839,-.1239,-.1317;-5.2248,.5299,1.3671;-6.3006,.6339,1.1912;-4.8021,1.506,1.6228;-5.0582,-.1529,2.2052;-4.8852,1.0393,-1.4646;-5.9763,1.1159,-1.5198;-4.4967,.6831,-2.4231;-4.4601,2.0265,-1.2616;-5.3,-1.6701,-.5195;-5.1337,-2.4019,.2764;-4.9282,-2.0868,-1.4601;-6.3726,-1.4687,-.6102;-2.0566,-.3678,.087;.584,-4.3125,.1878;.0379,-5.2109,-.0868;2.5792,-3.2394,1.0194;3.5958,-3.3013,1.4021;4.9405,1.2425,.0031;5.818,.1933,.1156;5.5376,-.3358,-.6919;7.2056,.5765,-.0036;4.7597,-.8882,-2.0376;7.378,1.1529,-.9184;7.4458,1.1856,.8685;7.8261,-.3234,-.0063;5.2099,-.6165,-2.8541;4.4293,-2.288,-2.1316;3.8697,-2.5362,-1.2293;3.7977,-2.4731,-3.0065;5.3315,-2.9076,-2.1879;.284,1.9382,.0323;.6966,2.7432,-1.0451;-.6269,2.4826,.9566;.1961,4.0367,-1.2077;1.3938,2.3433,-1.7763;-1.1257,3.7767,.7962;-.9302,1.8839,1.8104;-.7185,4.5585,-.2887;.5173,4.6343,-2.0565;-1.8242,4.1776,1.526;-1.1041,5.5665,-.4126;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; nproc=20 Mem=41GB Chk=Ph-TS3b-8.chk #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=4,11=1,14=-1,18=120,26=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=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=512,8=3,13=1,38=6,53=9/2,8 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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=9,10=4,11=1,14=-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=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq Redundant internal coordinates found in file. B A 19 40 B A 40 41 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4148 1.5054 1.3963 1.4069 1.4833 1.0873 1.3953 1.0864 1.3968 1.3979 1.3605 2.0881 1.5469 1.488 1.0987 1.0949 1.5521 1.0993 1.4969 1.4937 1.3926 1.0918 1.0996 1.0924 1.089 1.0909 1.3095 1.8388 1.8387 1.8386 2.3502 1.0951 1.094 1.0938 1.0952 1.0938 1.0939 1.0939 1.0939 1.0951 1.0867 1.0879 1.3725 1.0052 1.4444 1.6496 1.095 1.0905 1.0931 0.9712 1.4413 1.0904 1.0948 1.0959 1.4068 1.4073 1.3965 1.0865 1.3962 1.086 1.3975 1.0867 1.3979 1.0869 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.9612 120.5219 121.5063 117.8571 120.1592 121.9833 118.7075 121.4703 119.8219 120.49 120.0826 119.4271 118.7026 120.6512 120.5902 119.4184 123.2592 117.2216 109.5855 111.161 109.093 107.6523 108.8916 110.4176 108.1354 109.215 113.6085 107.7684 109.6425 108.3175 119.2122 119.6932 120.3483 111.8391 108.4041 111.3311 108.0562 109.9666 107.0583 118.8624 118.0248 93.3829 115.7218 106.1016 97.8899 103.962 104.0712 114.4519 104.0767 113.7701 115.1972 110.6156 109.3305 109.4453 109.4164 109.3929 108.6082 110.6334 109.4194 109.2933 109.416 109.4748 108.5709 109.4769 109.4189 110.5384 108.6076 109.3926 109.3757 120.0192 119.7971 120.1833 120.6956 119.2998 120.0044 99.0988 113.8674 109.9556 111.0896 107.0864 109.0919 109.8409 109.9973 109.6814 111.9331 119.1169 108.8555 106.5432 110.4006 111.3289 109.0692 109.653 109.7723 120.7178 121.1465 118.1307 120.9357 119.5375 119.5053 120.955 118.939 120.1014 120.2549 119.6299 120.1142 120.232 119.627 120.1372 119.4803 120.2482 120.27 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 7 19 41 7 19 41 35 40 42 35 40 42 22 41 44 22 41 44 56 1 1 56 1 1 -1 -1 -1 -2 -2 -2 178.7499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.946 175.1683 179.7168 168.6104 164.8767 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 -179.6808 0.0819 -0.8499 178.9127 80.0821 -161.0454 -39.05 -98.7365 20.1359 142.1313 0.8969 -179.2788 179.6856 -0.49 -179.7035 0.0813 0.5385 -179.6767 20.2977 -162.4066 -159.9497 17.346 0.6524 -179.5817 -179.5652 0.2008 179.5648 -0.2002 -0.6164 179.6186 179.6683 -0.1548 -0.1513 -179.9744 2.3243 178.5692 -174.9731 1.2718 107.0526 -133.9712 -14.0082 -76.0429 42.9333 162.8963 -40.8274 76.1877 -162.7778 142.7034 -100.2816 20.753 -122.8765 57.9543 53.4453 -125.7238 57.0518 -60.8933 -178.5902 -62.511 179.5438 61.8469 179.495 61.5498 -56.147 66.393 -123.4658 -54.7169 115.4243 -172.0706 -1.9294 -160.5437 80.4267 -37.0786 29.381 -89.6485 152.8462 173.1963 24.4638 -76.3279 -16.7761 -165.5087 93.6997 97.3382 -148.6124 -139.4089 -25.3596 -21.0308 93.0185 54.3536 -66.2009 174.953 -54.3513 -174.9058 66.248 179.056 58.5015 -60.3447 -54.7276 -175.3501 65.8866 53.9733 -66.6493 174.5874 -179.867 59.5104 -59.2529 -66.3574 174.7254 54.2131 -174.9776 66.1053 -54.407 59.7669 -59.1502 -179.6626 91.0809 -135.2917 -25.2107 108.4167 -52.7955 67.1461 -174.2181 57.3634 177.3051 -64.0592 53.7375 172.0379 -65.7757 -176.3203 -58.0199 64.1665 179.555 1.2491 -1.2513 -179.5572 -179.6888 1.0908 1.1211 -178.0993 0.6317 -179.0228 178.9381 -0.7164 -0.37 -179.6705 178.8414 -0.4591 0.1514 179.6997 179.8042 -0.6475 -0.2808 -179.829 179.0161 -0.5321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 346 378 Berny optimization. saddle point Step number 3 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02169 0.00070 0.00117 0.00134 0.00148 0.00161 0.00209 0.00228 0.00263 0.00284 0.00386 0.00492 0.00604 0.00733 0.00873 0.01199 0.01232 0.01417 0.01455 0.01511 0.01624 0.01651 0.01692 0.01756 0.01770 0.01809 0.01853 0.01906 0.02100 0.02232 0.02254 0.02339 0.02387 0.02503 0.02543 0.02560 0.02653 0.02663 0.02682 0.02794 0.02808 0.02837 0.03095 0.03388 0.03529 0.03808 0.03871 0.03927 0.04039 0.04147 0.04207 0.04213 0.04307 0.04598 0.04767 0.04895 0.04981 0.05158 0.05373 0.05919 0.06187 0.06370 0.06490 0.06509 0.06521 0.06590 0.06756 0.06802 0.07260 0.07375 0.07712 0.07974 0.09020 0.09127 0.09653 0.09840 0.10592 0.11084 0.11164 0.11370 0.11393 0.11508 0.11559 0.11631 0.11691 0.11873 0.12105 0.12452 0.12490 0.12519 0.12639 0.12650 0.12768 0.12994 0.13228 0.13250 0.13598 0.13881 0.13944 0.14258 0.14862 0.15144 0.15214 0.15657 0.16649 0.17087 0.17787 0.18227 0.18538 0.18631 0.18930 0.19043 0.19107 0.19231 0.19284 0.19354 0.19406 0.19414 0.19572 0.19743 0.21287 0.21420 0.21592 0.21911 0.22482 0.25252 0.27133 0.29034 0.29491 0.30749 0.31039 0.31434 0.32658 0.32865 0.33296 0.33556 0.33603 0.33629 0.33856 0.34109 0.34144 0.34209 0.34265 0.34348 0.34466 0.34472 0.34497 0.34654 0.34899 0.34988 0.34996 0.35017 0.35032 0.35267 0.35372 0.35662 0.35787 0.35851 0.35869 0.36058 0.36070 0.36124 0.36231 0.36258 0.36363 0.36669 0.36865 0.37074 0.39137 0.40218 0.41543 0.41726 0.42165 0.45982 0.46359 0.46572 0.46686 0.47640 0.50381 0.50433 0.50661 0.53272 0.77588 2.724562190e-10 0.00000000e+00 Linear search 1 2 0.00015955 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.67366 2.84490 2.63862 2.65868 2.80304 2.05468 2.63664 2.05303 2.63952 2.64173 2.57129 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-1.03244 -3.13580 1.59800 -2.34824 -0.43396 1.90298 -0.93005 1.16437 -3.04858 1.00144 3.09586 -1.11709 0.93271 2.99727 -1.15355 -3.07829 -1.01374 1.11863 3.13217 0.01950 -0.02201 -3.13469 -3.13457 0.02010 0.01966 -3.10886 0.01112 -3.12463 3.12381 -0.01194 -0.00640 -3.13612 3.12196 -0.00775 0.00270 3.13651 3.13842 -0.01096 -0.00503 -3.13884 3.12462 -0.00919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000841 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.365946e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4148 1.5055 1.3963 1.4069 1.4833 1.0873 1.3952 1.0864 1.3968 1.3979 1.3607 2.0881 1.5468 1.4879 1.0988 1.095 1.5513 1.0995 1.4982 1.4943 1.3898 1.0918 1.0993 1.0928 1.0889 1.0908 1.321 1.8387 1.8387 1.8386 2.3502 1.0951 1.094 1.0938 1.0952 1.0938 1.0939 1.094 1.0939 1.0951 1.0867 1.088 1.3539 1.0069 1.4455 1.6401 1.0948 1.0904 1.0928 0.9712 1.4416 1.0903 1.0947 1.0958 1.4067 1.4073 1.3965 1.0865 1.3962 1.086 1.3976 1.0867 1.3978 1.0869 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.9277 120.52 121.5419 117.8521 120.16 121.9872 118.7044 121.4749 119.8203 120.4908 120.0853 119.4236 118.7027 120.6782 120.5611 119.3855 123.1683 117.3459 109.5758 111.1475 109.1144 107.6215 108.8902 110.4507 108.1261 109.0916 113.7132 107.7449 109.7744 108.2302 119.1702 119.702 120.4159 111.8678 108.6274 111.1361 108.15 109.886 106.9976 119.0524 118.26 92.9677 115.8176 105.9248 97.4913 103.9602 104.0707 114.4697 104.0688 113.7803 115.1781 110.6209 109.3289 109.4396 109.4177 109.3948 108.6068 110.6357 109.4172 109.296 109.4165 109.4741 108.5682 109.4759 109.4144 110.5472 108.6053 109.3928 109.3744 120.0187 119.7975 120.1833 120.7014 119.2966 120.0018 99.5254 113.7372 110.0516 111.047 107.0659 108.9537 109.9207 110.0606 109.7369 112.014 119.2273 108.8807 106.5455 110.357 111.3144 109.0795 109.6757 109.7952 120.7628 121.1031 118.1301 120.934 119.5371 119.5084 120.9592 118.9362 120.1004 120.2598 119.6339 120.1054 120.2257 119.6299 120.1409 119.4796 120.2445 120.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 7 19 41 7 19 35 40 42 35 40 22 41 44 22 41 56 1 1 56 1 -1 -1 -1 -2 -2 178.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3905 175.1133 179.6458 168.5493 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 -179.7123 0.0049 -0.8688 178.8483 80.1114 -161.0687 -39.0262 -98.7195 20.1003 142.1429 0.9275 -179.2641 179.7285 -0.4631 -179.7098 0.0788 0.5785 -179.6329 20.3267 -162.4282 -159.9681 17.277 0.665 -179.5784 -179.5487 0.208 179.5623 -0.1934 -0.6176 179.6267 179.6493 -0.1577 -0.1715 -179.9785 2.3692 178.6279 -174.8793 1.3795 106.9838 -134.0303 -14.1108 -76.2127 42.7732 162.6928 -40.9111 76.0036 -163.0924 142.6143 -100.471 20.4331 -122.6627 58.0803 53.6674 -125.5896 57.1161 -60.6656 -178.3172 -62.4468 179.7714 62.1199 179.5782 61.7964 -55.8551 66.7161 -122.9075 -54.5496 115.8267 -171.8985 -1.5222 -162.1398 78.5528 -38.9021 27.5541 -91.7533 150.7919 173.4214 23.6283 -76.5135 -16.3239 -166.1171 93.7412 97.7035 -147.9904 -139.075 -24.7689 -20.8437 93.4624 54.3879 -66.1705 174.9893 -54.3076 -174.8661 66.2938 179.1129 58.5544 -60.2857 -54.7467 -175.3699 65.8697 53.9502 -66.673 174.5667 -179.9135 59.4633 -59.297 -66.378 174.711 54.1977 -174.9933 66.0957 -54.4176 59.7563 -59.1547 -179.668 91.5565 -134.5464 -24.8692 109.0279 -53.2864 66.715 -174.6692 57.3812 177.3826 -64.0016 53.4346 171.7252 -66.0994 -176.3779 -58.0873 64.088 179.4605 1.117 -1.2609 -179.6044 -179.5976 1.1512 1.1264 -178.1248 0.6374 -179.0279 178.9814 -0.6839 -0.3668 -179.6862 178.8757 -0.4437 0.1543 179.7085 179.8181 -0.6278 -0.2881 -179.8421 179.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 4 7 8 9 12 14 15 19 23 27 31 36 38 43 49 53 54 55 56 58 60 5 6 10 11 13 16 17 18 20 21 24 25 26 28 29 30 32 33 34 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 22 41 44 6-31G* 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0761601507 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1966809 0.0840711 0.0650979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.9796,-1.9884,.8738;.6538,-1.878,.3923;-.0239,-3.064,.0551;1.887,-4.4073,.6808;-1.0418,-2.995,-.3209;2.3644,-5.3765,.7952;.0169,-.5448,.2616;.8134,.5566,.1995;2.704,-.7209,1.2414;2.3852,-.391,2.2398;3.7868,-.8803,1.275;2.3505,.3834,.2109;2.6806,.0363,-.7787;3.0961,1.6406,.5394;2.9713,2.2247,1.9092;3.2887,3.2689,1.9365;3.6137,1.6535,2.5943;1.9482,2.1372,2.2831;4.0412,2.1337,-.3523;4.4985,3.1023,-.1562;3.9565,1.8522,-1.4027;-4.3828,-.1197,-.1351;-5.2272,.5305,1.3632;-6.3026,.6352,1.185;-4.8049,1.5058,1.6224;-5.0627,-.1545,2.2;-4.8797,1.0475,-1.4661;-5.9706,1.1248,-1.5242;-4.4886,.694,-2.4245;-4.4547,2.034,-1.259;-5.2991,-1.6641,-.5299;-5.1353,-2.3985,.2642;-4.9252,-2.0782,-1.4708;-6.3713,-1.4618,-.6227;-2.0563,-.3669,.0887;.583,-4.3132,.1894;.0366,-5.2113,-.0857;2.5781,-3.2411,1.0225;3.5943,-3.3035,1.4058;4.9409,1.2312,-.0043;5.812,.2003,.1035;5.5364,-.3357,-.7031;7.1977,.5948,-.0133;4.7706,-.8997,-2.0393;7.3672,1.1686,-.9302;7.4302,1.2085,.8574;7.8233,-.3013,-.0109;5.2225,-.6347,-2.857;4.4393,-2.3003,-2.1223;3.8787,-2.5409,-1.2185;3.8083,-2.4912,-2.9963;5.3412,-2.9206,-2.1731;.2824,1.9372,.0387;.6888,2.7433,-1.0401;-.6263,2.4792,.9666;.1842,4.0355,-1.2006;1.3847,2.3455,-1.7735;-1.1292,3.7721,.8082;-.9252,1.8795,1.8212;-.7282,4.5549,-.2782;.5007,4.6341,-2.0506;-1.826,4.1711,1.5407;-1.117,5.5619,-.4008;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; 0.1966621 0.0840718 0.0650959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 506 507 507 507 MxSgAt= 63 MxSgA2= 63. -10.24024 -10.22145 -10.20883 -10.20828 -10.20504 -10.20426 -10.20196 -10.20055 -10.19658 -10.19535 -10.19482 -10.19465 -10.19454 -10.19452 -10.19424 -10.19342 -10.19302 -10.19153 -10.19096 -10.18928 -10.18724 -10.18361 -6.59594 -4.75758 -4.75758 -4.75484 -4.15675 -2.34380 -2.32448 -2.32374 -1.07602 -1.05434 -0.89336 -0.86473 -0.86146 -0.81549 -0.79014 -0.78173 -0.76252 -0.75380 -0.74221 -0.73887 -0.72042 -0.71438 -0.71301 -0.71277 -0.70898 -0.65946 -0.63068 -0.61314 -0.59850 -0.59024 -0.57209 -0.56642 -0.56328 -0.54265 -0.53618 -0.52526 -0.51736 -0.50512 -0.50244 -0.48499 -0.47213 -0.47146 -0.46455 -0.46417 -0.46284 -0.45937 -0.45635 -0.45170 -0.44804 -0.44782 -0.44499 -0.43671 -0.42882 -0.42352 -0.42217 -0.42202 -0.41849 -0.41235 -0.40938 -0.40881 -0.40784 -0.39625 -0.39128 -0.38514 -0.38332 -0.37141 -0.36595 -0.36260 -0.36245 -0.35972 -0.35874 -0.35180 -0.34473 -0.33527 -0.32768 -0.31720 -0.30791 -0.30767 -0.29931 -0.29876 -0.28468 -0.27350 -0.26384 -0.26112 -0.25309 -0.24014 -0.21350 -0.09953 -0.04864 -0.02354 -0.01936 -0.00745 -0.00526 -0.00358 -0.00332 0.02242 0.04060 0.04692 0.05401 0.05822 0.06416 0.08197 0.08776 0.09382 0.09766 0.10084 0.10196 0.10405 0.10610 0.11305 0.11606 0.11816 0.12121 0.12334 0.12976 0.13334 0.13743 0.14089 0.14335 0.14577 0.15001 0.15186 0.15300 0.15691 0.15990 0.16182 0.16542 0.16754 0.16930 0.17251 0.17434 0.17665 0.18051 0.18356 0.18387 0.18911 0.19017 0.19190 0.20101 0.20502 0.21013 0.21248 0.22285 0.22671 0.23209 0.23390 0.24312 0.24678 0.25467 0.25711 0.26218 0.28009 0.28410 0.29100 0.29303 0.30523 0.31406 0.31904 0.33219 0.33334 0.33790 0.34700 0.36457 0.37531 0.39539 0.40328 0.41170 0.42023 0.44111 0.44889 0.46281 0.47156 0.47490 0.48210 0.49406 0.50028 0.50765 0.51345 0.51484 0.52203 0.52714 0.52954 0.54154 0.54439 0.54713 0.55014 0.55548 0.56238 0.56375 0.56955 0.57499 0.58418 0.59254 0.59583 0.60031 0.60544 0.60910 0.61488 0.61816 0.62142 0.62424 0.62784 0.63184 0.63887 0.64338 0.64766 0.65080 0.65699 0.66166 0.66947 0.67934 0.68214 0.68737 0.69392 0.69680 0.70291 0.70539 0.71937 0.72092 0.73300 0.73869 0.74997 0.76342 0.76538 0.77145 0.77444 0.78505 0.78627 0.79094 0.79929 0.80803 0.81427 0.81671 0.82124 0.82530 0.82882 0.83366 0.83597 0.83801 0.83912 0.84218 0.84310 0.84547 0.85540 0.86333 0.86444 0.87214 0.87436 0.87605 0.87956 0.88333 0.89023 0.89121 0.89462 0.90089 0.90708 0.91365 0.91795 0.91953 0.92464 0.92680 0.93205 0.93566 0.93992 0.94386 0.94989 0.95306 0.95772 0.96631 0.96697 0.98085 0.98739 0.98994 1.00796 1.01364 1.02239 1.02936 1.03305 1.03943 1.04364 1.04537 1.05355 1.05943 1.07268 1.07811 1.09323 1.09981 1.10804 1.11299 1.12627 1.12799 1.14544 1.14760 1.15655 1.16064 1.17567 1.18348 1.19460 1.20888 1.21748 1.22178 1.24007 1.25931 1.26994 1.27803 1.28743 1.30292 1.31848 1.32158 1.34090 1.34393 1.34935 1.36550 1.37075 1.39145 1.40322 1.41722 1.43307 1.43911 1.44854 1.45295 1.46021 1.46708 1.46859 1.47186 1.47477 1.48451 1.49249 1.49667 1.49731 1.50983 1.51875 1.54702 1.55403 1.56061 1.57427 1.62515 1.63049 1.64084 1.64933 1.66588 1.68555 1.68858 1.69176 1.70358 1.72026 1.74075 1.74547 1.77620 1.79571 1.79741 1.80272 1.81172 1.81486 1.82515 1.83189 1.83696 1.84618 1.88364 1.88651 1.89487 1.90159 1.90617 1.91429 1.92987 1.93863 1.94659 1.96761 1.97182 1.97966 1.98668 1.99114 1.99418 2.00415 2.01192 2.02523 2.04862 2.05889 2.06338 2.07458 2.08120 2.08449 2.08879 2.10209 2.11417 2.12262 2.13301 2.14191 2.14580 2.15144 2.16678 2.17926 2.18532 2.21301 2.21458 2.21615 2.22520 2.23072 2.23919 2.23951 2.24836 2.24993 2.25266 2.25677 2.26455 2.26693 2.27338 2.28647 2.29157 2.29916 2.30214 2.30414 2.31362 2.31651 2.31980 2.33563 2.35515 2.35956 2.37683 2.40314 2.40585 2.41677 2.46417 2.47335 2.50258 2.50684 2.54154 2.54391 2.57263 2.59148 2.59539 2.62355 2.63233 2.64636 2.65032 2.69076 2.71239 2.71704 2.73683 2.73907 2.75880 2.76143 2.76475 2.76925 2.77929 2.79380 2.79963 2.81761 2.83901 2.89153 2.95951 2.98834 3.02237 3.12314 3.18839 3.40184 3.42661 43.65299 43.74685 43.98858 87.93012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C H C C H H H C H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.111553 0.085052 -0.205808 -0.140448 0.177086 0.143286 -0.151499 -0.017180 -0.372996 0.180237 0.169696 -0.226011 0.188053 0.282019 -0.530538 0.198916 0.217635 0.213511 -0.594783 0.208570 0.225160 0.636834 -0.655011 0.197488 0.212055 0.212746 -0.655593 0.197086 0.213123 0.214033 -0.655550 0.212799 0.211912 0.196895 -0.289313 -0.150497 0.143146 -0.211619 0.139282 0.355870 -0.656688 0.481665 -0.229471 -0.656899 0.176623 0.192849 0.190543 0.447555 -0.223252 0.187432 0.174783 0.166492 0.079062 -0.187482 -0.166811 -0.139905 0.145688 -0.146529 0.175912 -0.141227 0.146657 0.149392 0.146413 1.00000 11.1634 3.1019 -2.9375 11.9529 -26.6510 -163.7927 -173.2592 5.3474 -16.3516 7.7989 94.5833 -42.5584 -52.0249 5.3474 -16.3516 7.7989 184.3421 -30.1779 -58.3706 -28.0371 11.7846 -115.8145 -5.3731 -3.2220 -21.3472 17.5365 -7356.7683 -5404.6471 -1187.0755 439.5041 -494.4822 131.7959 5.9290 -124.9434 75.9850 -2802.1623 -1960.9636 -1181.6544 146.1123 -12.3856 53.1440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 506 507 507 507 MxSgAt= 63 MxSgA2= 63. 1 Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 1.44D-01 1.00D-01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.96D-02 4.59D-02. 186 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.93D-04 2.47D-03. 186 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 9.09D-07 1.07D-04. 186 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.28D-09 2.85D-06. 128 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.34D-12 8.37D-08. 11 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.81D-15 2.60D-09. 2 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.80D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 1074 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 545.873 -12.330 602.310 -16.255 -18.637 391.409 4.39202233e+00 1.22039241e+00 -1.15571494e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000005780 -0.000031059 -0.000003127 0.000002426 0.000041688 0.000006897 -0.000002969 -0.000031628 0.000010320 0.000010418 0.000003692 0.000007372 0.000000541 -0.000002030 0.000001753 -0.000000613 0.000001689 0.000008092 0.000059280 0.000009642 -0.000016032 -0.000048319 0.000007190 -0.000021257 -0.000010860 0.000049747 -0.000048533 0.000005226 0.000005595 0.000016026 0.000015573 -0.000004794 0.000010290 0.000000755 -0.000011598 0.000052079 -0.000032176 0.000014729 -0.000000688 0.000029695 0.000005368 -0.000051559 -0.000026860 -0.000004939 0.000023062 0.000001826 0.000001504 -0.000007854 0.000008750 0.000014626 0.000003881 0.000013835 -0.000008859 -0.000002116 0.000834672 -0.000810013 0.000427578 -0.000044786 0.000017711 -0.000036350 0.000020763 -0.000012516 -0.000017736 0.000013060 0.000036969 -0.000022021 0.000007006 0.000004206 -0.000001683 -0.000000738 -0.000001069 0.000003485 -0.000003332 0.000004429 -0.000003520 0.000002061 0.000005428 -0.000001592 -0.000004135 0.000007112 0.000006506 -0.000004534 -0.000001230 -0.000005809 0.000000339 -0.000005707 0.000002489 -0.000002743 -0.000004563 -0.000002075 0.000007132 -0.000004045 -0.000000744 0.000002128 0.000004130 0.000004892 -0.000003560 -0.000000912 0.000002172 0.000003095 -0.000000013 -0.000002073 -0.000026625 -0.000011315 0.000028598 -0.000017156 0.000015699 -0.000000021 -0.000002510 0.000000327 0.000009176 -0.000001299 -0.000010365 0.000000439 -0.000001947 0.000004544 -0.000002352 -0.001393396 0.001502597 -0.000419944 0.000508912 -0.000664410 0.000083628 0.000042459 -0.000071934 -0.000071789 -0.000001728 0.000001032 -0.000004406 0.000021920 0.000000489 0.000035420 -0.000001927 -0.000003975 0.000004609 -0.000007944 -0.000007490 0.000005510 -0.000004468 0.000001090 -0.000005978 0.000014282 -0.000003736 0.000012753 -0.000004482 -0.000004487 0.000005820 -0.000000440 -0.000010580 0.000018096 -0.000004211 -0.000003881 0.000006374 -0.000006023 -0.000001685 0.000001599 0.000020719 0.000011268 -0.000028310 0.000006763 -0.000053843 -0.000005240 -0.000003731 -0.000045925 0.000023031 0.000001842 0.000012328 -0.000016480 -0.000001268 0.000010418 0.000007899 -0.000009903 0.000016592 0.000006536 0.000002089 0.000018157 -0.000009016 0.000002552 0.000012924 -0.000001378 -0.000004191 -0.000001228 0.000004204 0.000008211 -0.000001116 -0.000015285 0.000004762 -0.000011977 -0.000015616 0.001502597 0.000187984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.09950553368 -1563.09950841354 -0.000002879856 -1563.09950844114 -0.000000027602 -1563.09950844717 -0.000000006024 -1563.09950844779 -0.000000000628 -1563.09950844789 -0.000000000092 -1563.09950845 6 1.465007370439e+03 -9.794791410023e+03 3.667056523418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT26079.100S Wed Jul 5 16:40:32 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 22 23 27 31 35 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C P C C C Au C C O C O C C C C C C C 0.111553 0.085052 -0.028722 0.002838 -0.151499 -0.017180 -0.023064 -0.037958 0.282019 0.099524 0.194817 0.636834 -0.032722 -0.031352 -0.033944 -0.289313 -0.007350 -0.072337 -0.175023 0.330544 -0.209344 0.305455 0.079062 -0.041794 0.009101 0.006752 0.002863 0.005186 1.00000 -10.24062 -10.22092 -10.20864 -10.20748 -10.20467 -10.20369 -10.20149 -10.20026 -10.19630 -10.19508 -10.19450 -10.19445 -10.19444 -10.19440 -10.19416 -10.19320 -10.19277 -10.19134 -10.19079 -10.18910 -10.18704 -10.18319 -6.59581 -4.75745 -4.75745 -4.75471 -4.15655 -2.34359 -2.32428 -2.32354 -1.07856 -1.05531 -0.89261 -0.86442 -0.86101 -0.81514 -0.79005 -0.78141 -0.76223 -0.75352 -0.74175 -0.73839 -0.72178 -0.71409 -0.71293 -0.71269 -0.70953 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0.95326 0.95773 0.96582 0.96700 0.98154 0.98766 0.99097 1.00805 1.01400 1.02249 1.02968 1.03338 1.03935 1.04414 1.04539 1.05365 1.05874 1.07195 1.07796 1.09321 1.10040 1.10771 1.11376 1.12699 1.12848 1.14561 1.14795 1.15633 1.16074 1.17564 1.18322 1.19535 1.20882 1.21750 1.22124 1.24048 1.25931 1.26947 1.27827 1.28771 1.30382 1.31860 1.32226 1.34095 1.34436 1.34893 1.36589 1.37099 1.39197 1.40357 1.41730 1.43310 1.43923 1.44884 1.45298 1.45951 1.46683 1.46871 1.47146 1.47452 1.48436 1.49256 1.49675 1.49681 1.50999 1.51915 1.54788 1.55317 1.56100 1.57433 1.62505 1.63057 1.63952 1.64913 1.66489 1.68540 1.68855 1.69175 1.70301 1.72085 1.74098 1.74432 1.77675 1.79588 1.79758 1.80283 1.81214 1.81497 1.82545 1.83173 1.83713 1.84553 1.88399 1.88665 1.89555 1.90189 1.90670 1.91444 1.93017 1.93891 1.94695 1.96786 1.97191 1.98036 1.98750 1.99177 1.99533 2.00272 2.01207 2.02512 2.04897 2.05849 2.06201 2.07407 2.08101 2.08360 2.08879 2.10210 2.11338 2.12233 2.13358 2.14210 2.14630 2.15174 2.16666 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AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.9796,-1.9884,.8738;.6538,-1.878,.3923;-.0239,-3.064,.0551;1.887,-4.4073,.6808;-1.0418,-2.995,-.3209;2.3644,-5.3765,.7952;.0169,-.5448,.2616;.8134,.5566,.1995;2.704,-.7209,1.2414;2.3852,-.391,2.2398;3.7868,-.8803,1.275;2.3505,.3834,.2109;2.6806,.0363,-.7787;3.0961,1.6406,.5394;2.9713,2.2247,1.9092;3.2887,3.2689,1.9365;3.6137,1.6535,2.5943;1.9482,2.1372,2.2831;4.0412,2.1337,-.3523;4.4985,3.1023,-.1562;3.9565,1.8522,-1.4027;-4.3828,-.1197,-.1351;-5.2272,.5305,1.3632;-6.3026,.6352,1.185;-4.8049,1.5058,1.6224;-5.0627,-.1545,2.2;-4.8797,1.0475,-1.4661;-5.9706,1.1248,-1.5242;-4.4886,.694,-2.4245;-4.4547,2.034,-1.259;-5.2991,-1.6641,-.5299;-5.1353,-2.3985,.2642;-4.9252,-2.0782,-1.4708;-6.3713,-1.4618,-.6227;-2.0563,-.3669,.0887;.583,-4.3132,.1894;.0366,-5.2113,-.0857;2.5781,-3.2411,1.0225;3.5943,-3.3035,1.4058;4.9409,1.2312,-.0043;5.812,.2003,.1035;5.5364,-.3357,-.7031;7.1977,.5948,-.0133;4.7706,-.8997,-2.0393;7.3672,1.1686,-.9302;7.4302,1.2085,.8574;7.8233,-.3013,-.0109;5.2225,-.6347,-2.857;4.4393,-2.3003,-2.1223;3.8787,-2.5409,-1.2185;3.8083,-2.4912,-2.9963;5.3412,-2.9206,-2.1731;.2824,1.9372,.0387;.6888,2.7433,-1.0401;-.6263,2.4792,.9666;.1842,4.0355,-1.2006;1.3847,2.3455,-1.7735;-1.1292,3.7721,.8082;-.9252,1.8795,1.8212;-.7282,4.5549,-.2782;.5007,4.6341,-2.0506;-1.826,4.1711,1.5407;-1.117,5.5619,-.4008;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; Gaussian 09 GINC-KIMIK6010 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.195911 AuxInfo=1/0/N:15,19,60,56,58,4,36,54,55,38,3,9,7,14,53,1,2,12,8;23,27,31,22;43,41;49,44;35/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHCHC3CHHHCHHP4CHHHCHHHCHHHAuC3HC3HHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s7s22;s3s4;s36;s1s4;s38;s19;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.9796,-1.9884,.8738;.6538,-1.878,.3923;-.0239,-3.064,.0551;1.887,-4.4073,.6808;-1.0418,-2.995,-.3209;2.3644,-5.3765,.7952;.0169,-.5448,.2616;.8134,.5566,.1995;2.704,-.7209,1.2414;2.3852,-.391,2.2398;3.7868,-.8803,1.275;2.3505,.3834,.2109;2.6806,.0363,-.7787;3.0961,1.6406,.5394;2.9713,2.2247,1.9092;3.2887,3.2689,1.9365;3.6137,1.6535,2.5943;1.9482,2.1372,2.2831;4.0412,2.1337,-.3523;4.4985,3.1023,-.1562;3.9565,1.8522,-1.4027;-4.3828,-.1197,-.1351;-5.2272,.5305,1.3632;-6.3026,.6352,1.185;-4.8049,1.5058,1.6224;-5.0627,-.1545,2.2;-4.8797,1.0475,-1.4661;-5.9706,1.1248,-1.5242;-4.4886,.694,-2.4245;-4.4547,2.034,-1.259;-5.2991,-1.6641,-.5299;-5.1353,-2.3985,.2642;-4.9252,-2.0782,-1.4708;-6.3713,-1.4618,-.6227;-2.0563,-.3669,.0887;.583,-4.3132,.1894;.0366,-5.2113,-.0857;2.5781,-3.2411,1.0225;3.5943,-3.3035,1.4058;4.9409,1.2312,-.0043;5.812,.2003,.1035;5.5364,-.3357,-.7031;7.1977,.5948,-.0133;4.7706,-.8997,-2.0393;7.3672,1.1686,-.9302;7.4302,1.2085,.8574;7.8233,-.3013,-.0109;5.2225,-.6347,-2.857;4.4393,-2.3003,-2.1223;3.8787,-2.5409,-1.2185;3.8083,-2.4912,-2.9963;5.3412,-2.9206,-2.1731;.2824,1.9372,.0387;.6888,2.7433,-1.0401;-.6263,2.4792,.9666;.1842,4.0355,-1.2006;1.3847,2.3455,-1.7735;-1.1292,3.7721,.8082;-.9252,1.8795,1.8212;-.7282,4.5549,-.2782;.5007,4.6341,-2.0506;-1.826,4.1711,1.5407;-1.117,5.5619,-.4008;/R:/0/N:15,19,23,27,31,60,56,58,4,36,54,55,38,3,9,14,53,1,2,12,8,7,35,22;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ph-TS3b-8.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4148 1.5055 1.3963 1.4069 1.4833 1.0873 1.3952 1.0864 1.3968 1.3979 1.3607 2.0881 1.5468 1.4879 1.0988 1.095 1.5513 1.0995 1.4982 1.4943 1.3898 1.0918 1.0993 1.0928 1.0889 1.0908 1.321 1.8387 1.8387 1.8386 2.3502 1.0951 1.094 1.0938 1.0952 1.0938 1.0939 1.094 1.0939 1.0951 1.0867 1.088 1.3539 1.0069 1.4455 1.6401 1.0948 1.0904 1.0928 0.9712 1.4416 1.0903 1.0947 1.0958 1.4067 1.4073 1.3965 1.0865 1.3962 1.086 1.3976 1.0867 1.3978 1.0869 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.9277 120.52 121.5419 117.8521 120.16 121.9872 118.7044 121.4749 119.8203 120.4908 120.0853 119.4236 118.7027 120.6782 120.5611 119.3855 123.1683 117.3459 109.5758 111.1475 109.1144 107.6215 108.8902 110.4507 108.1261 109.0916 113.7132 107.7449 109.7744 108.2302 119.1702 119.702 120.4159 111.8678 108.6274 111.1361 108.15 109.886 106.9976 119.0524 118.26 92.9677 115.8176 105.9248 97.4913 103.9602 104.0707 114.4697 104.0688 113.7803 115.1781 110.6209 109.3289 109.4396 109.4177 109.3948 108.6068 110.6357 109.4172 109.296 109.4165 109.4741 108.5682 109.4759 109.4144 110.5472 108.6053 109.3928 109.3744 120.0187 119.7975 120.1833 120.7014 119.2966 120.0018 99.5254 113.7372 110.0516 111.047 107.0659 108.9537 109.9207 110.0606 109.7369 112.014 119.2273 108.8807 106.5455 110.357 111.3144 109.0795 109.6757 109.7952 120.7628 121.1031 118.1301 120.934 119.5371 119.5084 120.9592 118.9362 120.1004 120.2598 119.6339 120.1054 120.2257 119.6299 120.1409 119.4796 120.2445 120.2744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 7 19 41 7 19 41 35 40 42 35 40 42 22 41 44 22 41 44 56 1 1 56 1 1 -1 -1 -1 -2 -2 -2 178.6855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3905 175.1133 179.6458 168.5493 164.9977 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 -179.7123 0.0049 -0.8688 178.8483 80.1114 -161.0687 -39.0262 -98.7195 20.1003 142.1429 0.9275 -179.2641 179.7285 -0.4631 -179.7098 0.0788 0.5785 -179.6329 20.3267 -162.4282 -159.9681 17.277 0.665 -179.5784 -179.5487 0.208 179.5623 -0.1934 -0.6176 179.6267 179.6493 -0.1577 -0.1715 -179.9785 2.3692 178.6279 -174.8793 1.3795 106.9838 -134.0303 -14.1108 -76.2127 42.7732 162.6928 -40.9111 76.0036 -163.0924 142.6143 -100.471 20.4331 -122.6627 58.0803 53.6674 -125.5896 57.1161 -60.6656 -178.3172 -62.4468 179.7714 62.1199 179.5782 61.7964 -55.8551 66.7161 -122.9075 -54.5496 115.8267 -171.8985 -1.5222 -162.1398 78.5528 -38.9021 27.5541 -91.7533 150.7919 173.4214 23.6283 -76.5135 -16.3239 -166.1171 93.7412 97.7035 -147.9904 -139.075 -24.7689 -20.8437 93.4624 54.3879 -66.1705 174.9893 -54.3076 -174.8661 66.2938 179.1129 58.5544 -60.2857 -54.7467 -175.3699 65.8697 53.9502 -66.673 174.5667 -179.9135 59.4633 -59.297 -66.378 174.711 54.1977 -174.9933 66.0957 -54.4176 59.7563 -59.1547 -179.668 91.5565 -134.5464 -24.8692 109.0279 -53.2864 66.715 -174.6692 57.3812 177.3826 -64.0016 53.4346 171.7252 -66.0994 -176.3779 -58.0873 64.088 179.4605 1.117 -1.2609 -179.6044 -179.5976 1.1512 1.1264 -178.1248 0.6374 -179.0279 178.9814 -0.6839 -0.3668 -179.6862 178.8757 -0.4437 0.1543 179.7085 179.8181 -0.6278 -0.2881 -179.8421 179.0278 -0.5262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 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. -0.02338 0.00076 0.00114 0.00134 0.00144 0.00159 0.00209 0.00217 0.00258 0.00269 0.00400 0.00489 0.00602 0.00742 0.00875 0.01189 0.01230 0.01420 0.01457 0.01493 0.01614 0.01653 0.01692 0.01758 0.01772 0.01826 0.01851 0.01907 0.02089 0.02232 0.02255 0.02342 0.02391 0.02505 0.02553 0.02609 0.02655 0.02673 0.02679 0.02793 0.02802 0.02833 0.03123 0.03376 0.03525 0.03817 0.03866 0.03924 0.04039 0.04143 0.04207 0.04213 0.04328 0.04586 0.04766 0.04898 0.04996 0.05281 0.05392 0.05919 0.06141 0.06373 0.06462 0.06491 0.06514 0.06582 0.06748 0.06793 0.07235 0.07338 0.07714 0.07979 0.08956 0.09126 0.09652 0.09737 0.10614 0.11083 0.11163 0.11368 0.11395 0.11559 0.11630 0.11658 0.11721 0.11873 0.12108 0.12453 0.12489 0.12515 0.12638 0.12659 0.12765 0.12997 0.13214 0.13256 0.13620 0.13868 0.13966 0.14252 0.14875 0.15141 0.15215 0.15625 0.16781 0.17117 0.17796 0.18243 0.18551 0.18638 0.18959 0.19074 0.19122 0.19239 0.19285 0.19358 0.19407 0.19441 0.19575 0.19797 0.21288 0.21424 0.21572 0.21897 0.22509 0.25294 0.27148 0.29035 0.29499 0.30749 0.31072 0.31420 0.32615 0.32924 0.33311 0.33578 0.33639 0.33681 0.33877 0.34107 0.34140 0.34207 0.34315 0.34343 0.34464 0.34472 0.34496 0.34633 0.34903 0.34987 0.35014 0.35020 0.35031 0.35260 0.35358 0.35653 0.35789 0.35864 0.35875 0.36060 0.36071 0.36121 0.36229 0.36258 0.36364 0.36618 0.36907 0.37060 0.39135 0.39825 0.41530 0.41727 0.42158 0.45978 0.46359 0.46571 0.46688 0.48222 0.50410 0.50429 0.50658 0.53266 0.77432 R43 R27 R46 D77 D80 1 0.75328 -0.53461 0.16800 0.13103 0.10730 A113 D79 A45 R21 D76 Angle between quadratic step and forces= 81.77 degrees. 1 2 0.00014820 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.67366 2.84490 2.63862 2.65868 2.80304 2.05468 2.63664 2.05303 2.63952 2.64173 2.57129 3.94587 2.92303 2.81172 2.07635 2.06921 2.93147 2.07768 2.83114 2.82379 2.62631 2.06318 2.07731 2.06501 2.05779 2.06137 2.49624 3.47472 3.47469 3.47453 4.44122 2.06936 2.06731 2.06703 2.06955 2.06703 2.06720 2.06727 2.06716 2.06945 2.05361 2.05595 2.55857 1.90275 2.73169 3.09942 2.06889 2.06061 2.06510 1.83525 2.72422 2.06046 2.06877 2.07081 2.65819 2.65946 2.63897 2.05314 2.63847 2.05224 2.64105 2.05358 2.64154 2.05386 2.05293 2.05823 2.10347 2.12131 2.05691 2.09719 2.12908 2.07178 2.12014 2.09126 2.10296 2.09588 2.08434 2.07175 2.10623 2.10419 2.08367 2.14969 2.04807 1.91246 1.93989 1.90441 1.87835 1.90049 1.92773 1.88716 1.90401 1.98467 1.88050 1.91592 1.88897 2.07991 2.08919 2.10165 1.95246 1.89591 1.93969 1.88757 1.91787 1.86746 2.07786 2.06403 1.62259 2.02140 1.84874 1.70154 1.81445 1.81638 1.99787 1.81634 1.98584 2.01024 1.93070 1.90815 1.91008 1.90970 1.90930 1.89555 1.93096 1.90969 1.90757 1.90968 1.91068 1.89487 1.91071 1.90964 1.92941 1.89552 1.90926 1.90894 2.09472 2.09086 2.09759 2.10664 2.08212 2.09443 1.73705 1.98509 1.92076 1.93814 1.86865 1.90160 1.91848 1.92092 1.91527 1.95501 2.08091 1.90033 1.85957 1.92609 1.94280 1.90380 1.91420 1.91629 2.10771 2.11365 2.06176 2.11070 2.08632 2.08581 2.11114 2.07583 2.09615 2.09893 2.08801 2.09623 2.09833 2.08794 2.09685 2.08531 2.09866 2.09918 3.11865 3.09605 3.05630 3.13541 2.94174 2.87975 -3.13657 0.00009 -0.01516 3.12149 1.39821 -2.81118 -0.68114 -1.72298 0.35082 2.48086 0.01619 -3.12875 3.13685 -0.00808 -3.13653 0.00138 0.01010 -3.13518 0.35477 -2.83491 -2.79197 0.30154 0.01161 -3.13423 -3.13372 0.00363 3.13395 -0.00338 -0.01078 3.13508 3.13547 -0.00275 -0.00299 -3.14122 0.04135 3.11764 -3.05222 0.02408 1.86722 -2.33927 -0.24628 -1.33016 0.74653 2.83952 -0.71403 1.32651 -2.84650 2.48909 -1.75355 0.35662 -2.14087 1.01369 0.93667 -2.19195 0.99686 -1.05881 -3.11222 -1.08990 3.13760 1.08420 3.13423 1.07855 -0.97486 1.16442 -2.14514 -0.95207 2.02156 -3.00020 -0.02657 -2.82987 1.37100 -0.67897 0.48091 -1.60140 2.63181 3.02678 0.41239 -1.33541 -0.28491 -2.89929 1.63609 1.70525 -2.58292 -2.42732 -0.43230 -0.36379 1.63123 0.94925 -1.15489 3.05414 -0.94785 -3.05199 1.15705 3.12611 1.02197 -1.05218 -0.95551 -3.06078 1.14964 0.94161 -1.16366 3.04676 -3.14008 1.03783 -1.03493 -1.15851 3.04928 0.94593 -3.05421 1.15359 -0.94977 1.04294 -1.03244 -3.13580 1.59796 -2.34828 -0.43405 1.90290 -0.93002 1.16440 -3.04855 1.00149 3.09591 -1.11704 0.93261 2.99717 -1.15365 -3.07838 -1.01382 1.11855 3.13218 0.01950 -0.02201 -3.13469 -3.13457 0.02009 0.01966 -3.10886 0.01112 -3.12463 3.12381 -0.01194 -0.00640 -3.13612 3.12197 -0.00774 0.00269 3.13650 3.13842 -0.01096 -0.00503 -3.13884 3.12463 -0.00918 0.00000 0.00000 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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3.47472 3.47469 3.47453 4.44122 2.06936 2.06731 2.06703 2.06955 2.06703 2.06720 2.06727 2.06716 2.06945 2.05361 2.05595 2.55862 1.90275 2.73168 3.09946 2.06889 2.06061 2.06510 1.83525 2.72422 2.06046 2.06877 2.07081 2.65819 2.65946 2.63897 2.05314 2.63847 2.05224 2.64105 2.05358 2.64154 2.05386 2.05293 2.05823 2.10347 2.12131 2.05691 2.09719 2.12908 2.07178 2.12014 2.09126 2.10296 2.09588 2.08434 2.07175 2.10624 2.10418 2.08367 2.14970 2.04807 1.91246 1.93989 1.90440 1.87834 1.90049 1.92773 1.88716 1.90402 1.98465 1.88051 1.91592 1.88898 2.07990 2.08920 2.10166 1.95247 1.89586 1.93972 1.88756 1.91788 1.86747 2.07785 2.06402 1.62261 2.02140 1.84872 1.70158 1.81445 1.81638 1.99787 1.81635 1.98584 2.01025 1.93070 1.90815 1.91008 1.90970 1.90930 1.89555 1.93096 1.90969 1.90757 1.90968 1.91068 1.89487 1.91071 1.90964 1.92941 1.89552 1.90926 1.90894 2.09472 2.09086 2.09759 2.10664 2.08212 2.09443 1.73703 1.98506 1.92077 1.93814 1.86865 1.90160 1.91848 1.92092 1.91527 1.95499 2.08093 1.90032 1.85957 1.92609 1.94280 1.90379 1.91420 1.91629 2.10771 2.11365 2.06176 2.11070 2.08632 2.08581 2.11114 2.07583 2.09615 2.09893 2.08801 2.09624 2.09833 2.08794 2.09685 2.08531 2.09866 2.09918 3.11863 3.09608 3.05629 3.13543 2.94179 2.87971 -3.13656 0.00009 -0.01516 3.12150 1.39820 -2.81119 -0.68114 -1.72299 0.35081 2.48085 0.01618 -3.12875 3.13685 -0.00808 -3.13653 0.00137 0.01009 -3.13519 0.35477 -2.83489 -2.79197 0.30156 0.01161 -3.13423 -3.13372 0.00363 3.13395 -0.00338 -0.01078 3.13508 3.13547 -0.00275 -0.00299 -3.14122 0.04134 3.11765 -3.05224 0.02407 1.86720 -2.33931 -0.24631 -1.33017 0.74651 2.83952 -0.71403 1.32653 -2.84647 2.48908 -1.75354 0.35664 -2.14089 1.01368 0.93667 -2.19195 0.99687 -1.05883 -3.11225 -1.08990 3.13759 1.08417 3.13424 1.07854 -0.97488 1.16442 -2.14517 -0.95205 2.02155 -3.00018 -0.02658 -2.82963 1.37128 -0.67869 0.48118 -1.60109 2.63212 3.02674 0.41239 -1.33546 -0.28497 -2.89933 1.63601 1.70525 -2.58292 -2.42733 -0.43231 -0.36379 1.63123 0.94924 -1.15490 3.05414 -0.94785 -3.05199 1.15704 3.12609 1.02195 -1.05220 -0.95550 -3.06078 1.14965 0.94162 -1.16366 3.04677 -3.14006 1.03785 -1.03491 -1.15851 3.04928 0.94593 -3.05421 1.15359 -0.94976 1.04295 -1.03244 -3.13580 1.59800 -2.34823 -0.43396 1.90299 -0.93006 1.16436 -3.04859 1.00142 3.09584 -1.11711 0.93269 2.99725 -1.15357 -3.07830 -1.01374 1.11862 3.13217 0.01950 -0.02201 -3.13469 -3.13457 0.02010 0.01966 -3.10886 0.01112 -3.12463 3.12381 -0.01194 -0.00640 -3.13612 3.12196 -0.00775 0.00270 3.13651 3.13842 -0.01096 -0.00503 -3.13884 3.12462 -0.00919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000719 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.787467e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 9 38 3 7 5 36 6 36 38 8 35 12 53 10 11 12 13 14 15 19 16 17 18 20 21 40 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.4148 1.5055 1.3963 1.4069 1.4833 1.0873 1.3952 1.0864 1.3968 1.3979 1.3607 2.0881 1.5468 1.4879 1.0988 1.095 1.5513 1.0995 1.4982 1.4943 1.3898 1.0918 1.0993 1.0928 1.0889 1.0908 1.321 1.8387 1.8387 1.8386 2.3502 1.0951 1.094 1.0938 1.0952 1.0938 1.0939 1.094 1.0939 1.0951 1.0867 1.088 1.3539 1.0069 1.4455 1.6401 1.0948 1.0904 1.0928 0.9712 1.4416 1.0903 1.0947 1.0958 1.4067 1.4073 1.3965 1.0865 1.3962 1.086 1.3976 1.0867 1.3978 1.0869 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 12 1 1 1 10 10 11 8 8 8 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 9 38 38 3 7 7 5 36 36 36 38 38 8 35 35 12 53 53 10 11 12 11 12 12 9 13 14 13 14 14 15 19 19 16 17 18 17 18 18 20 21 40 21 40 40 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 117.9277 120.52 121.5419 117.8521 120.16 121.9872 118.7044 121.4749 119.8203 120.4908 120.0853 119.4236 118.7027 120.6782 120.5611 119.3855 123.1683 117.3459 109.5758 111.1475 109.1144 107.6215 108.8902 110.4507 108.1261 109.0916 113.7132 107.7449 109.7744 108.2302 119.1702 119.702 120.4159 111.8678 108.6274 111.1361 108.15 109.886 106.9976 119.0524 118.26 92.9677 115.8176 105.9248 97.4913 103.9602 104.0707 114.4697 104.0688 113.7803 115.1781 110.6209 109.3289 109.4396 109.4177 109.3948 108.6068 110.6357 109.4172 109.296 109.4165 109.4741 108.5682 109.4759 109.4144 110.5472 108.6053 109.3928 109.3744 120.0187 119.7975 120.1833 120.7014 119.2966 120.0018 99.5254 113.7372 110.0516 111.047 107.0659 108.9537 109.9207 110.0606 109.7369 112.014 119.2273 108.8807 106.5455 110.357 111.3144 109.0795 109.6757 109.7952 120.7628 121.1031 118.1301 120.934 119.5371 119.5084 120.9592 118.9362 120.1004 120.2598 119.6339 120.1054 120.2257 119.6299 120.1409 119.4796 120.2445 120.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 7 19 41 7 19 35 40 42 35 40 22 41 44 22 41 56 1 1 56 1 -1 -1 -1 -2 -2 178.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3905 175.1133 179.6458 168.5493 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 35 35 2 2 2 8 8 8 7 7 7 53 53 53 7 7 12 12 1 1 1 10 10 10 11 11 11 8 8 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 22 22 22 22 22 22 12 12 12 12 12 12 53 53 53 53 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 41 41 41 41 41 41 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 35 8 35 4 37 4 37 3 37 3 37 1 39 1 39 12 53 12 53 23 27 31 23 27 31 9 13 14 9 13 14 54 55 54 55 8 13 14 8 13 14 8 13 14 15 19 15 19 15 19 16 17 18 16 17 18 20 21 40 20 21 40 42 43 42 43 42 43 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 -179.7123 0.0049 -0.8688 178.8483 80.1114 -161.0687 -39.0262 -98.7195 20.1003 142.1429 0.9275 -179.2641 179.7285 -0.4631 -179.7098 0.0788 0.5785 -179.6329 20.3267 -162.4282 -159.9681 17.277 0.665 -179.5784 -179.5487 0.208 179.5623 -0.1934 -0.6176 179.6267 179.6493 -0.1577 -0.1715 -179.9785 2.3692 178.6279 -174.8793 1.3795 106.9838 -134.0303 -14.1108 -76.2127 42.7732 162.6928 -40.9111 76.0036 -163.0924 142.6143 -100.471 20.4331 -122.6627 58.0803 53.6674 -125.5896 57.1161 -60.6656 -178.3172 -62.4468 179.7714 62.1199 179.5782 61.7964 -55.8551 66.7161 -122.9075 -54.5496 115.8267 -171.8985 -1.5222 -162.1398 78.5528 -38.9021 27.5541 -91.7533 150.7919 173.4214 23.6283 -76.5135 -16.3239 -166.1171 93.7412 97.7035 -147.9904 -139.075 -24.7689 -20.8437 93.4624 54.3879 -66.1705 174.9893 -54.3076 -174.8661 66.2938 179.1129 58.5544 -60.2857 -54.7467 -175.3699 65.8697 53.9502 -66.673 174.5667 -179.9135 59.4633 -59.297 -66.378 174.711 54.1977 -174.9933 66.0957 -54.4176 59.7563 -59.1547 -179.668 91.5565 -134.5464 -24.8692 109.0279 -53.2864 66.715 -174.6692 57.3812 177.3826 -64.0016 53.4346 171.7252 -66.0994 -176.3779 -58.0873 64.088 179.4605 1.117 -1.2609 -179.6044 -179.5976 1.1512 1.1264 -178.1248 0.6374 -179.0279 178.9814 -0.6839 -0.3668 -179.6862 178.8757 -0.4437 0.1543 179.7085 179.8181 -0.6278 -0.2881 -179.8421 179.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0761460577 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1966621 0.0840718 0.0650959 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 506 507 507 507 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1563.09950844781 -1563.09950845 1 1.465007368112e+03 -9.794791370813e+03 3.667056486535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 192 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 5.10D+02 1.26D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.98D+01 8.30D-01. 189 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 4.16D-01 9.63D-02. 189 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.54D-03 4.27D-03. 189 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 2.17D-06 1.65D-04. 125 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 2.41D-09 3.88D-06. 14 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.92D-12 1.13D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.27D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1090 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 446.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.062 -10.066 526.565 -10.081 -14.800 309.308 543.718 -12.787 600.866 -16.643 -18.639 391.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT24271.800S Wed Jul 5 17:00:53 2023 -10.24062 -10.22092 -10.20864 -10.20748 -10.20467 -10.20369 -10.20149 -10.20026 -10.19630 -10.19508 -10.19450 -10.19445 -10.19444 -10.19440 -10.19416 -10.19320 -10.19277 -10.19134 -10.19079 -10.18910 -10.18704 -10.18319 -6.59581 -4.75745 -4.75745 -4.75471 -4.15655 -2.34359 -2.32428 -2.32354 -1.07856 -1.05531 -0.89261 -0.86442 -0.86101 -0.81514 -0.79005 -0.78141 -0.76223 -0.75352 -0.74175 -0.73839 -0.72178 -0.71409 -0.71293 -0.71269 -0.70953 -0.65887 -0.63039 -0.61286 -0.59825 -0.58997 -0.57199 -0.56657 -0.56517 -0.54250 -0.53694 -0.52680 -0.51704 -0.50548 -0.50199 -0.48476 -0.47288 -0.47192 -0.46504 -0.46409 -0.46265 -0.45936 -0.45664 -0.45131 -0.44796 -0.44774 -0.44481 -0.43649 -0.42856 -0.42361 -0.42211 -0.42194 -0.41876 -0.41194 -0.40908 -0.40826 -0.40776 -0.39615 -0.39103 -0.38498 -0.38339 -0.37122 -0.36575 -0.36251 -0.36238 -0.36041 -0.35851 -0.35160 -0.34451 -0.33505 -0.32746 -0.31806 -0.30811 -0.30747 -0.29911 -0.29858 -0.28439 -0.27333 -0.26356 -0.26078 -0.25288 -0.23980 -0.21321 -0.09680 -0.04829 -0.02344 -0.01915 -0.00732 -0.00510 -0.00338 -0.00311 0.02230 0.04040 0.04708 0.05417 0.05833 0.06423 0.08182 0.08790 0.09388 0.09770 0.10068 0.10199 0.10399 0.10589 0.11308 0.11574 0.11846 0.12116 0.12333 0.12992 0.13337 0.13775 0.14099 0.14303 0.14571 0.14970 0.15128 0.15314 0.15694 0.15993 0.16180 0.16516 0.16745 0.16910 0.17243 0.17443 0.17666 0.18054 0.18341 0.18392 0.18917 0.19054 0.19194 0.20047 0.20521 0.20999 0.21238 0.22316 0.22700 0.23227 0.23433 0.24355 0.24712 0.25493 0.25736 0.26237 0.28020 0.28453 0.29113 0.29375 0.30540 0.31480 0.31939 0.33253 0.33382 0.33862 0.34723 0.36482 0.37551 0.39550 0.40341 0.41177 0.42040 0.44125 0.44921 0.46314 0.47161 0.47500 0.48179 0.49493 0.50004 0.50763 0.51325 0.51474 0.52139 0.52711 0.52953 0.54132 0.54450 0.54686 0.55039 0.55579 0.56297 0.56375 0.56974 0.57550 0.58406 0.59283 0.59609 0.60050 0.60575 0.60955 0.61482 0.61841 0.62158 0.62432 0.62774 0.63191 0.63897 0.64356 0.64759 0.65057 0.65692 0.66245 0.66990 0.67926 0.68239 0.68739 0.69435 0.69710 0.70290 0.70556 0.71948 0.72117 0.73316 0.73894 0.75016 0.76402 0.76552 0.77120 0.77495 0.78496 0.78632 0.79076 0.79954 0.80818 0.81436 0.81639 0.82109 0.82521 0.82872 0.83355 0.83571 0.83783 0.83879 0.84206 0.84315 0.84537 0.85520 0.86305 0.86450 0.87209 0.87434 0.87612 0.87965 0.88346 0.89030 0.89134 0.89451 0.90101 0.90727 0.91370 0.91827 0.91973 0.92462 0.92723 0.93231 0.93575 0.94013 0.94393 0.94966 0.95326 0.95773 0.96582 0.96700 0.98154 0.98766 0.99097 1.00805 1.01400 1.02249 1.02968 1.03338 1.03935 1.04414 1.04539 1.05365 1.05874 1.07195 1.07796 1.09321 1.10040 1.10771 1.11376 1.12699 1.12848 1.14561 1.14795 1.15633 1.16074 1.17564 1.18322 1.19535 1.20882 1.21750 1.22124 1.24048 1.25931 1.26947 1.27827 1.28771 1.30382 1.31860 1.32226 1.34095 1.34436 1.34893 1.36589 1.37099 1.39197 1.40357 1.41730 1.43310 1.43923 1.44884 1.45298 1.45951 1.46683 1.46871 1.47146 1.47452 1.48436 1.49256 1.49675 1.49681 1.50999 1.51915 1.54788 1.55317 1.56100 1.57433 1.62505 1.63057 1.63952 1.64913 1.66489 1.68540 1.68855 1.69175 1.70301 1.72085 1.74098 1.74432 1.77675 1.79588 1.79758 1.80283 1.81214 1.81497 1.82545 1.83173 1.83713 1.84553 1.88399 1.88665 1.89555 1.90189 1.90670 1.91444 1.93017 1.93891 1.94695 1.96786 1.97191 1.98036 1.98750 1.99177 1.99533 2.00272 2.01207 2.02512 2.04897 2.05849 2.06201 2.07407 2.08101 2.08360 2.08879 2.10210 2.11338 2.12233 2.13358 2.14210 2.14630 2.15174 2.16666 2.17963 2.18518 2.21297 2.21434 2.21603 2.22540 2.23319 2.23959 2.24182 2.24850 2.25007 2.25553 2.25752 2.26556 2.26724 2.27354 2.28474 2.29170 2.29999 2.30163 2.30408 2.31274 2.31624 2.31974 2.33457 2.35550 2.35968 2.37718 2.40364 2.40626 2.41687 2.46489 2.47404 2.50324 2.50700 2.54233 2.54656 2.57382 2.59157 2.59564 2.62394 2.63287 2.64671 2.65079 2.69108 2.71276 2.71747 2.73727 2.73911 2.75902 2.76113 2.76439 2.76950 2.77869 2.79414 2.79994 2.81903 2.83970 2.89224 2.96050 2.98900 3.02258 3.12306 3.18871 3.40210 3.42678 43.65318 43.74705 43.98872 87.93036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C H C C H H H C H H P C H H H C H H H C H H H Au C H C H H O H C O H H H H C H H H C C C C H C H C H H H 0.111580 0.084884 -0.205934 -0.140569 0.176926 0.143076 -0.151540 -0.017038 -0.372554 0.179868 0.168600 -0.225318 0.186557 0.281135 -0.530532 0.197140 0.216008 0.213169 -0.594673 0.208398 0.224924 0.636676 -0.654999 0.197408 0.212015 0.212722 -0.655603 0.197026 0.213075 0.214014 -0.655537 0.212760 0.211858 0.196802 -0.290639 -0.150585 0.142955 -0.211856 0.138995 0.360606 -0.657106 0.483279 -0.230699 -0.657703 0.178349 0.194354 0.192415 0.448176 -0.223305 0.187811 0.175370 0.166924 0.079065 -0.186655 -0.166910 -0.140141 0.145354 -0.146542 0.175710 -0.141310 0.146398 0.149178 0.146185 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 22 23 27 31 35 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C P C C C Au C C O C O C C C C C C C 0.111580 0.084884 -0.029008 0.002506 -0.151540 -0.017038 -0.024086 -0.038760 0.281135 0.095786 0.199255 0.636676 -0.032854 -0.031488 -0.034117 -0.290639 -0.007629 -0.072861 -0.173827 0.334419 -0.209527 0.306801 0.079065 -0.041301 0.008801 0.006256 0.002636 0.004875 1.00000 4.49933857e+00 1.19595200e+00 -1.19097395e+00 5.05061963e+02 -1.00660397e+01 5.26564521e+02 -1.00806650e+01 -1.47999208e+01 3.09307794e+02 -909.3960 -8.9824 -4.2912 -0.0005 -0.0005 0.0009 2.3882 15.1584 21.5171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -909.3959 14.8208 21.3896 27.6967 27.8409 30.8682 38.7656 44.6550 55.2779 61.5399 64.1444 72.0170 91.6811 95.7473 98.2362 104.3045 111.9778 116.4287 127.8039 131.8166 139.6299 144.5376 159.1602 162.1236 165.5986 176.6718 178.6073 183.3086 194.3112 209.8876 214.9695 242.4979 245.7208 246.1224 252.8134 262.6241 306.8792 317.0823 335.7874 345.2062 401.7864 422.0402 425.4246 455.7938 461.5377 481.7937 513.8431 518.9490 528.5470 562.7526 576.5174 618.6770 627.3460 636.9756 664.1492 667.3127 680.6495 717.5542 726.8739 737.0407 737.5966 748.1179 779.1790 784.6265 784.9930 817.4655 818.6316 861.5132 867.3822 879.8815 881.1672 882.4063 890.1818 918.4804 932.7846 954.4287 968.6084 978.5484 985.7204 986.1202 989.4920 992.7857 993.9558 999.9848 1012.7596 1013.9766 1021.6857 1028.0404 1037.3790 1057.3087 1060.5980 1066.7216 1072.7146 1090.3561 1100.2159 1111.9258 1142.0498 1151.1848 1180.0733 1186.1403 1195.2058 1197.4589 1216.4656 1221.2375 1226.6741 1244.1623 1271.6838 1287.8452 1303.2376 1321.9531 1329.7202 1336.5786 1349.0568 1350.9782 1351.1901 1362.1960 1364.4442 1368.6162 1373.7071 1390.9845 1419.3928 1440.4758 1452.0246 1476.0663 1478.6130 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6.4367 6.4434 6.4746 6.4677 6.4691 6.4715 6.5513 6.4585 6.4827 6.4840 6.6097 6.5922 6.5157 6.5637 6.5811 6.6220 6.6629 6.6883 6.7869 8.8057 8908.6268 3.4791 3.9840 0.4952 0.8539 1.7826 1.6346 0.4844 0.9109 1.7491 0.5298 2.0882 1.2785 3.7711 4.2450 0.9890 3.5554 1.3959 10.3142 2.5933 0.3424 1.9466 2.4670 0.4729 9.7581 2.3367 0.3747 0.0213 10.0745 0.0203 0.3132 6.6714 1.6137 4.2628 0.4647 1.0375 37.1306 32.9212 5.9266 42.9905 1.4725 0.5985 8.7084 132.0442 17.7796 100.2284 21.1745 48.3594 158.8931 14.3395 4.5828 3.4154 1.3308 1.9747 6.8095 7.5273 3.6131 24.5517 65.4850 13.3525 13.8870 20.1298 34.8132 13.6142 30.4940 3.4670 0.0187 0.9996 14.5945 21.9664 7.6966 27.3879 103.3360 48.0722 13.8624 5.3718 8.2056 2.0825 45.4038 47.8846 0.2846 54.5909 217.1021 0.5648 7.2350 3.6567 119.9729 36.3047 37.8468 1.1367 10.1183 33.4384 5.5094 5.8652 37.6232 8.6781 1.0841 9.5708 25.3477 2.6150 0.1979 0.9607 0.2899 3.3338 0.4743 7.3193 6.5601 28.9264 53.9818 11.2023 2.1660 1.0467 10.5284 75.1103 10.4329 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