Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) 548.195911 1 1 AuxInfo=1/0/N:15,43,60,56,58,7,36,54,55,38,5,9,2,19,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHHCHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s19;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.5851,-.7711,-.566;.0902,.3756,-.2906;-.6223,1.6782,-.3681;-1.8111,1.798,-1.1262;-.1325,2.8322,.2708;.7726,2.7551,.8686;-1.933,4.1737,-.6235;-2.4365,5.1302,-.732;-2.3813,.5557,-1.7676;-1.921,.4092,-2.755;-3.459,.663,-1.9324;-2.0908,-.7121,-.9517;-2.3089,-1.5847,-1.5778;-2.8517,-.8749,.3356;-3.0582,-2.2663,.85;-2.1527,-2.5753,1.3897;-3.2167,-2.9875,.043;-3.8863,-2.3131,1.562;-3.4085,.1857,1.0414;-3.7621,-.0102,2.0545;-3.0437,1.1945,.8579;2.142,.3925,.0977;4.4601,.4487,.5096;5.0973,2.0936,1.0284;4.8747,2.8311,.2518;6.1794,2.0529,1.1914;4.6021,2.4007,1.9542;5.5049,.0047,-.9373;5.2625,-1.0105,-1.2646;6.567,.0581,-.6754;5.2986,.6956,-1.7598;5.0277,-.6909,1.8362;4.5229,-.4377,2.7732;6.1113,-.6135,1.9741;4.7687,-1.7189,1.5669;-.7801,4.0632,.1564;-.3795,4.934,.6683;-2.4407,3.0371,-1.2602;-3.3428,3.1118,-1.8643;-4.5372,.2794,.326;-5.6285,.5858,-.335;-6.3624,-.0377,-.0249;-6.0262,1.947,-.0425;-7.5424,-.8889,.6608;-6.3484,2.0447,.9985;-5.1579,2.5817,-.2255;-6.8387,2.228,-.7161;-7.9564,-1.5318,.062;-7.1315,-1.5627,1.8636;-6.6424,-.8109,2.4862;-7.9996,-1.9627,2.3973;-6.4242,-2.3731,1.6514;.0374,-2.1791,-.6035;.4734,-2.717,-1.8148;.1655,-2.9167,.5734;1.0367,-3.9924,-1.8491;.3716,-2.1355,-2.7425;.7299,-4.1922,.5394;-.1779,-2.4929,1.5282;1.1653,-4.7302,-.6716;1.3798,-4.4167,-2.8039;.8311,-4.7733,1.4675;1.6096,-5.7358,-.6989;/R:/0/N:15,43,24,28,32,60,56,58,7,36,54,55,38,5,9,19,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-174724.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS2b-8cisoid.chk #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichlo 1/8=17,14=-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 1/8=17,14=-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 1/8=17,14=-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 opt freq 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 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 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 196.9666000 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 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 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.359 1.5554 1.54 1.4868 2.0883 1.415 1.4071 1.51 1.3963 1.0874 1.3956 1.0864 1.3963 1.3982 1.0993 1.0955 1.5354 1.0959 1.5041 1.4978 1.3904 1.0985 1.0938 1.0931 1.0907 1.0883 1.3396 2.3551 1.8387 1.839 1.8387 1.0939 1.0951 1.0938 1.0939 1.0952 1.0939 1.0939 1.0951 1.0939 1.0867 1.0882 1.3121 1.0117 1.4479 1.6085 1.0942 1.091 1.0922 0.9712 1.4386 1.0918 1.0947 1.0964 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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 119.954 125.1401 114.8296 119.3775 122.1912 118.2607 120.3153 121.8704 117.7955 118.3721 120.3568 121.2679 118.7654 121.6389 119.5956 120.5425 120.1253 119.3312 109.4528 110.7868 112.4706 106.8464 106.7412 110.3031 110.2572 107.7074 105.8641 108.4349 116.6408 107.5836 117.6607 123.6747 118.6247 108.4461 112.2763 111.5895 107.2444 107.0006 110.034 117.6668 119.16 96.8719 115.5811 103.6185 97.3234 114.3145 114.572 114.5337 103.9542 104.117 104.0434 109.41 110.5552 109.4564 109.3849 108.6329 109.371 109.4881 110.5487 109.3862 109.3741 108.6295 109.3838 109.3964 110.6386 109.3735 109.4125 108.6124 109.3752 119.9172 119.8063 120.2744 120.9237 119.2066 119.8684 107.7602 110.2536 108.5531 110.9189 107.1238 108.7587 109.9997 110.1669 109.8138 113.5912 113.2536 109.0976 106.3922 110.6281 111.6279 109.2023 109.2855 109.6248 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 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 2 19 41 2 19 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 15 56 7 15 -1 -1 -1 -2 -2 -2 180.6059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1573 181.6672 179.0267 185.6233 171.4856 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 -0.2682 -175.4356 176.3854 1.2179 34.7421 152.8851 -92.2543 -142.243 -24.1 90.7607 -94.7118 85.2829 82.0936 -97.9117 -21.0146 160.5987 154.3427 -24.044 -173.8745 66.6863 -53.715 11.3501 -108.089 131.5096 4.1786 -176.4574 -177.3701 1.9939 -2.3998 177.7265 179.1745 -0.6992 -87.2271 155.2034 31.2412 93.4149 -24.1545 -148.1168 -1.671 178.7483 177.6743 -1.9064 -0.9536 179.5752 179.1738 -0.2975 -179.0511 0.4176 1.3146 -179.2167 -179.65 -0.072 -0.0141 179.5638 -48.7078 -166.4028 72.0313 71.3424 -46.3527 -167.9185 -172.9378 69.3672 -52.1987 -82.3234 100.0081 154.6344 -23.034 32.622 -145.0464 82.2721 -36.0447 -160.1172 -99.9384 141.7449 17.6724 -167.9589 -19.6587 82.714 14.3938 162.694 -94.9333 84.3189 -158.3235 -37.9354 79.4222 -155.2195 -37.862 -58.8024 -179.331 60.1279 66.821 -53.7075 -174.2487 175.5029 54.9744 -65.5668 -59.7958 179.6429 59.135 174.7446 54.1833 -66.3245 66.0082 -54.5531 -175.061 -59.4035 179.9898 59.4442 66.1522 -54.4545 -175.0001 174.7682 54.1616 -66.3841 -116.513 10.2632 126.6835 -106.5404 -67.3742 52.6853 171.3199 50.4528 170.5124 -70.853 50.4381 168.9317 -68.704 178.009 -63.4973 58.8669 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 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 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 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 32 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00164 0.00252 0.00387 0.00509 0.00618 0.00650 0.00666 0.00729 0.00873 0.01055 0.01085 0.01120 0.01280 0.01391 0.01552 0.01644 0.01722 0.01778 0.01957 0.01996 0.02063 0.02092 0.02121 0.02128 0.02132 0.02141 0.02148 0.02153 0.02155 0.02156 0.02160 0.02164 0.02192 0.02245 0.02453 0.02870 0.03064 0.03258 0.04096 0.04220 0.04290 0.04668 0.04931 0.05317 0.05832 0.05835 0.05852 0.05982 0.06014 0.06022 0.06050 0.06294 0.06709 0.07071 0.07156 0.07414 0.07556 0.07588 0.07659 0.07839 0.08049 0.08126 0.08790 0.09028 0.09356 0.09720 0.10220 0.10634 0.10907 0.11681 0.12130 0.13746 0.14318 0.15036 0.15625 0.15750 0.15799 0.15885 0.15892 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16008 0.16016 0.16027 0.16039 0.16050 0.16079 0.16133 0.16146 0.16167 0.16346 0.16407 0.16656 0.17797 0.18309 0.18866 0.21737 0.22001 0.22006 0.22094 0.22551 0.22703 0.23182 0.23293 0.23318 0.23413 0.23732 0.24578 0.24966 0.26253 0.27751 0.28230 0.29817 0.30313 0.31521 0.32893 0.33011 0.33564 0.33710 0.33717 0.33723 0.33729 0.33763 0.34095 0.34171 0.34214 0.34224 0.34229 0.34244 0.34264 0.34324 0.34345 0.34364 0.34368 0.34371 0.34372 0.34374 0.34402 0.34452 0.34534 0.34572 0.34711 0.34740 0.34847 0.35022 0.35122 0.35150 0.35202 0.35229 0.38558 0.38879 0.39269 0.40090 0.41340 0.41876 0.42068 0.42878 0.44218 0.45259 0.45966 0.46005 0.46181 0.46299 0.46397 0.46478 0.46890 0.49185 0.53203 0.55482 0.60399 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.73610250e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.57453 2.93808 2.81172 2.80195 3.94580 2.67328 2.65922 2.85268 2.63823 2.05461 2.63679 2.05302 2.63890 2.64242 2.07745 2.07033 2.90068 2.06822 2.84313 2.82348 2.62672 2.07349 2.07517 2.06347 2.06031 2.05736 2.53150 4.43930 3.47391 3.47433 3.47502 2.06715 2.06940 2.06721 2.06748 2.06932 2.06696 2.06720 2.06940 2.06727 2.05331 2.05617 2.47954 1.91270 2.73546 3.03434 2.06749 2.06159 2.06413 1.83546 2.72000 2.06306 2.06862 2.07155 2.65697 2.66115 2.63816 2.05430 2.63828 2.05196 2.64192 2.05350 2.64109 2.05375 2.05301 2.10406 2.14973 2.02935 2.08474 2.09472 2.09974 2.10472 2.11900 2.05946 2.06813 2.09836 2.11667 2.07078 2.12125 2.09114 2.10308 2.09570 2.08441 1.90509 1.93359 1.97040 1.86571 1.86072 1.92385 1.93682 1.88942 1.82378 1.88915 2.04128 1.87768 2.02952 2.15760 2.09482 1.90773 1.91368 1.96700 1.85096 1.90819 1.91265 2.05490 2.07636 1.69098 2.01891 1.81148 1.69610 2.01910 1.98663 1.98219 1.81958 1.81808 1.81636 1.91088 1.92943 1.90912 1.90913 1.89593 1.90902 1.90703 1.93211 1.90898 1.91035 1.89521 1.90976 1.90925 1.93311 1.90564 1.90909 1.89518 1.91115 2.09211 2.09189 2.09915 2.11041 2.08045 2.09232 1.87359 1.92867 1.90277 1.93699 1.86792 1.89803 1.92101 1.92283 1.91615 1.94850 1.98956 1.90114 1.85747 1.92938 1.94816 1.90580 1.90710 1.91470 2.11345 2.10852 2.06122 2.11081 2.08723 2.08475 2.11200 2.07398 2.09717 2.09893 2.08853 2.09572 2.09698 2.08874 2.09743 2.08602 2.09802 2.09910 3.10222 3.01011 3.14573 3.11802 3.22991 3.04286 0.03788 -3.00806 -3.09316 0.14408 0.53075 2.60152 -1.68421 -2.62069 -0.54992 1.44753 -2.19499 0.94902 0.95673 -2.18245 -0.34124 2.80359 2.70442 -0.43393 -3.10022 1.07772 -0.98349 0.15574 -1.94951 2.27247 0.01881 -3.11529 -3.12592 0.02317 -0.01013 3.13638 3.13462 -0.00206 -1.50334 2.72997 0.56264 1.63068 -0.41919 -2.58653 -0.02439 3.12172 3.12491 -0.01217 -0.01825 3.13192 3.12832 -0.00470 -3.12627 0.00671 0.01733 -3.13288 -3.13577 0.00128 0.00383 3.14087 -0.80497 -2.87591 1.28442 1.28673 -0.78421 -2.90707 -2.97764 1.23461 -0.88825 -1.54695 1.64843 2.58760 -0.50021 0.45876 -2.62905 0.95380 -1.06831 3.07936 -2.23952 2.02155 -0.11396 -2.90782 -0.31991 1.46321 0.28948 2.87739 -1.62268 1.41171 -2.80930 -0.72347 1.33870 -2.77345 -0.71127 -1.03715 -3.14155 1.03851 1.15813 -0.94627 -3.04939 3.05764 0.95325 -1.14988 -1.01313 -3.11824 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-0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00011 0.00006 0.00001 -0.00003 0.00001 -0.00004 -0.00007 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00007 -0.00005 -0.00006 -0.00006 -0.00002 -0.00002 0.00007 0.00007 0.00010 0.00010 -0.00002 -0.00011 -0.00003 -0.00006 -0.00014 -0.00006 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 0.00006 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00006 -0.00004 -0.00007 -0.00002 -0.00005 0.00010 0.00008 0.00007 0.00013 0.00011 0.00010 0.00007 0.00005 0.00008 0.00004 0.00002 0.00005 0.00021 0.00012 0.00022 0.00014 0.00022 0.00013 -0.00017 -0.00016 -0.00016 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 0.00018 0.00018 0.00017 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00015 -0.00033 -0.00008 -0.00025 0.00021 0.00021 0.00022 0.00012 0.00012 0.00013 0.00056 0.00055 0.00054 0.00033 0.00032 0.00032 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 2.57454 2.93811 2.81175 2.80193 3.94581 2.67328 2.65923 2.85269 2.63822 2.05461 2.63678 2.05302 2.63890 2.64242 2.07745 2.07033 2.90068 2.06822 2.84315 2.82348 2.62673 2.07349 2.07517 2.06347 2.06031 2.05736 2.53150 4.43930 3.47391 3.47433 3.47502 2.06715 2.06940 2.06721 2.06748 2.06932 2.06696 2.06720 2.06940 2.06727 2.05331 2.05617 2.47954 1.91267 2.73548 3.03455 2.06749 2.06159 2.06413 1.83546 2.72000 2.06305 2.06862 2.07155 2.65696 2.66114 2.63815 2.05430 2.63828 2.05196 2.64192 2.05350 2.64109 2.05376 2.05302 2.10406 2.14973 2.02935 2.08475 2.09465 2.09979 2.10474 2.11898 2.05946 2.06813 2.09836 2.11667 2.07078 2.12125 2.09115 2.10308 2.09569 2.08441 1.90506 1.93360 1.97041 1.86571 1.86073 1.92384 1.93683 1.88942 1.82380 1.88914 2.04125 1.87768 2.02955 2.15758 2.09480 1.90774 1.91369 1.96699 1.85097 1.90817 1.91265 2.05491 2.07635 1.69102 2.01891 1.81145 1.69610 2.01918 1.98663 1.98210 1.81959 1.81808 1.81636 1.91089 1.92942 1.90912 1.90913 1.89593 1.90902 1.90702 1.93212 1.90898 1.91035 1.89521 1.90976 1.90925 1.93312 1.90562 1.90909 1.89518 1.91115 2.09210 2.09189 2.09915 2.11041 2.08045 2.09232 1.87355 1.92863 1.90274 1.93699 1.86792 1.89803 1.92101 1.92283 1.91616 1.94838 1.98949 1.90113 1.85747 1.92939 1.94816 1.90579 1.90711 1.91469 2.11345 2.10850 2.06123 2.11081 2.08723 2.08475 2.11200 2.07399 2.09717 2.09893 2.08854 2.09571 2.09698 2.08874 2.09743 2.08602 2.09801 2.09911 3.10217 3.01022 3.14579 3.11803 3.22988 3.04287 0.03785 -3.00814 -3.09315 0.14405 0.53073 2.60150 -1.68422 -2.62076 -0.54999 1.44748 -2.19505 0.94896 0.95671 -2.18246 -0.34117 2.80366 2.70452 -0.43383 -3.10024 1.07762 -0.98351 0.15568 -1.94965 2.27240 0.01877 -3.11533 -3.12596 0.02314 -0.01011 3.13639 3.13464 -0.00204 -1.50336 2.72997 0.56263 1.63065 -0.41920 -2.58655 -0.02437 3.12174 3.12494 -0.01214 -0.01824 3.13193 3.12833 -0.00469 -3.12630 0.00668 0.01731 -3.13290 -3.13576 0.00129 0.00383 3.14088 -0.80492 -2.87586 1.28448 1.28676 -0.78418 -2.90703 -2.97761 1.23464 -0.88821 -1.54698 1.64837 2.58756 -0.50027 0.45874 -2.62909 0.95391 -1.06823 3.07944 -2.23939 2.02166 -0.11386 -2.90775 -0.31986 1.46329 0.28952 2.87740 -1.62263 1.41192 -2.80918 -0.72325 1.33884 -2.77323 -0.71114 -1.03732 3.14147 1.03836 1.15802 -0.94638 -3.04949 3.05754 0.95315 -1.14997 -1.01296 -3.11807 1.05946 3.05451 0.94940 -1.15626 1.15372 -0.95139 -3.05704 -1.05938 3.11817 1.01234 1.15230 -0.95333 -3.05917 3.05420 0.94857 -1.15727 -2.26405 -0.08034 1.96127 -2.13822 -1.13079 0.96559 3.03456 0.92431 3.02069 -1.19353 0.93824 3.00574 -1.14112 3.12677 -1.08892 1.04740 3.11232 0.00104 -0.03163 3.14028 -3.11759 0.03221 0.02635 -3.10703 0.01657 -3.12166 3.12789 -0.01034 -0.00593 -3.13845 3.12734 -0.00518 0.00463 3.13584 -3.14034 -0.00913 -0.00988 -3.14109 3.12259 -0.00862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001431 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.104919e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.3624 1.5548 1.4879 1.4827 2.088 1.4146 1.4072 1.5096 1.3961 1.0873 1.3953 1.0864 1.3964 1.3983 1.0993 1.0956 1.535 1.0945 1.5045 1.4941 1.39 1.0972 1.0981 1.0919 1.0903 1.0887 1.3396 2.3492 1.8383 1.8385 1.8389 1.0939 1.0951 1.0939 1.0941 1.095 1.0938 1.0939 1.0951 1.094 1.0866 1.0881 1.3121 1.0122 1.4475 1.6057 1.0941 1.0909 1.0923 0.9713 1.4394 1.0917 1.0947 1.0962 1.406 1.4082 1.3961 1.0871 1.3961 1.0859 1.398 1.0867 1.3976 1.0868 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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 120.554 123.1702 116.2733 119.4466 120.0183 120.3061 120.5918 121.4097 117.9982 118.4953 120.2272 121.2761 118.647 121.5387 119.8137 120.4976 120.0746 119.4277 109.1535 110.7868 112.8955 106.8974 106.6112 110.2284 110.9719 108.2556 104.4947 108.2403 116.9567 107.5829 116.2828 123.6212 120.0246 109.3051 109.6459 112.7008 106.0522 109.3313 109.5865 117.7372 118.9666 96.8857 115.6753 103.7903 97.1794 115.6857 113.8257 113.5712 104.2544 104.1684 104.0698 109.4854 110.5484 109.3843 109.3851 108.6285 109.3788 109.2649 110.7016 109.3765 109.4549 108.5876 109.4213 109.392 110.7592 109.185 109.3828 108.586 109.5007 119.8689 119.8567 120.2726 120.9175 119.2009 119.8811 107.349 110.5049 109.0205 110.9816 107.0242 108.7491 110.0655 110.1701 109.7874 111.641 113.9936 108.9275 106.4251 110.5456 111.6211 109.1944 109.2685 109.7041 121.0915 120.8092 118.0991 120.9406 119.5892 119.4476 121.0089 118.8303 120.1592 120.2598 119.6642 120.0757 120.148 119.6762 120.1737 119.52 120.2077 120.2697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 19 41 2 19 22 40 42 22 40 23 41 44 23 41 56 7 15 56 7 -1 -1 -1 -2 -2 177.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4666 180.2371 178.6494 185.0604 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 2.1706 -172.3494 -177.2251 8.255 30.4095 149.0563 -96.4982 -150.1547 -31.5079 82.9376 -125.7638 54.3747 54.8166 -125.0449 -19.5518 160.634 154.9521 -24.8621 -177.6293 61.749 -56.3496 8.9231 -111.6986 130.2028 1.0776 -178.4931 -179.102 1.3273 -0.5806 179.7011 179.6005 -0.1177 -86.135 156.4159 32.2369 93.431 -24.0181 -148.1971 -1.3974 178.8612 179.044 -0.6974 -1.0456 179.4459 179.2394 -0.2691 -179.1221 0.3843 0.9927 -179.5008 -179.6665 0.0732 0.2192 179.9588 -46.1212 -164.7773 73.5918 73.724 -44.932 -166.5629 -170.606 70.7379 -50.893 -88.6339 94.448 148.2584 -28.6597 26.2849 -150.6332 54.6489 -61.2095 176.4346 -128.3152 115.8265 -6.5294 -166.6057 -18.3296 83.8355 16.586 164.8621 -92.9728 80.8851 -160.9609 -41.452 76.7019 -158.9069 -40.753 -59.4244 180.0027 59.5025 66.3558 -54.2172 -174.7173 175.19 54.617 -65.8831 -58.0481 -178.6623 60.6932 175.0067 54.3926 -66.252 66.1 -54.5142 -175.1587 -60.6933 178.6634 58.0078 66.0241 -54.6192 -175.2747 174.9943 54.351 -66.3045 -129.7114 -4.5847 112.3768 -122.4964 -64.8018 55.3122 173.8552 52.9518 173.0658 -68.3912 53.7253 172.1844 -65.4128 179.1318 -62.4091 59.9937 178.3219 0.0591 -1.813 179.9243 -178.6243 1.8451 1.5101 -178.0204 0.95 -178.857 179.2152 -0.5918 -0.3401 -179.8195 179.1843 -0.2951 0.2654 179.6704 -179.9284 -0.5234 -0.5663 -179.9709 178.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 9 12 14 15 19 24 28 32 36 38 43 49 53 54 55 56 58 60 6 8 10 11 13 16 17 18 20 21 25 26 27 29 30 31 33 34 35 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 23 41 44 6-31G* 22 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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 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 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 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 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 -0.0736511296 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 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1.51289 1.51975 1.54440 1.55723 1.56793 1.63004 1.63102 1.64912 1.66393 1.66950 1.68664 1.68864 1.70384 1.70854 1.71845 1.74686 1.74975 1.76336 1.78341 1.79811 1.80416 1.80779 1.81479 1.83402 1.83654 1.84275 1.85886 1.87177 1.88307 1.88527 1.89708 1.90526 1.91259 1.92144 1.93266 1.94287 1.94637 1.96254 1.96963 1.97848 1.98848 1.99333 2.00453 2.02191 2.04535 2.05201 2.05991 2.07846 2.08000 2.08537 2.08743 2.09234 2.09812 2.11466 2.11842 2.12885 2.14369 2.14670 2.14928 2.16609 2.18159 2.19834 2.21290 2.21366 2.21482 2.21873 2.22409 2.23911 2.24656 2.24777 2.24957 2.25672 2.26554 2.26678 2.27270 2.27888 2.28465 2.28977 2.29761 2.30181 2.30658 2.31211 2.31956 2.32686 2.33375 2.34938 2.35890 2.37829 2.38941 2.40622 2.41763 2.44459 2.46802 2.47921 2.50772 2.53358 2.56040 2.56960 2.58106 2.60514 2.62139 2.63269 2.65201 2.65775 2.66350 2.70902 2.71940 2.72763 2.73495 2.74756 2.75853 2.76431 2.78657 2.78945 2.79769 2.80613 2.81031 2.86708 2.88633 2.92199 2.96774 3.04402 3.05673 3.17548 3.40165 3.42100 43.65067 43.72599 43.97294 87.92438 -11.4362 -2.8760 3.3070 12.2472 -15.4763 -161.7499 -178.3763 16.5952 -4.3690 -1.0732 103.0579 -43.2157 -59.8422 16.5952 -4.3690 -1.0732 -312.8822 33.5674 28.4170 8.2008 -65.9713 103.8743 50.8480 -8.8927 19.1561 36.0992 -7546.6733 -5318.5766 -1348.1998 1223.5798 -207.1966 7.8707 20.4105 -46.5840 17.7653 -2765.6529 -2380.0587 -1154.3724 -140.6692 -20.9271 84.8881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:15,43,60,56,58,7,36,54,55,38,5,9,2,19,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHHCHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s19;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.5999,-.6555,-.5439;.0637,.5022,-.2693;-.6596,1.7939,-.3508;-1.8647,1.8993,-1.0842;-.1732,2.9485,.29;.7487,2.8779,.8621;-2.0241,4.2628,-.5375;-2.5504,5.2097,-.6184;-2.4075,.6628,-1.759;-1.9431,.5595,-2.7501;-3.4875,.7506,-1.921;-2.0894,-.6263,-.9888;-2.2647,-1.476,-1.6559;-2.8652,-.874,.2762;-3.1357,-2.3033,.6173;-2.1881,-2.8559,.6423;-3.7358,-2.7654,-.1779;-3.6468,-2.4185,1.5754;-3.3762,.1408,1.0769;-3.7243,-.1268,2.0748;-2.9763,1.1479,.9711;2.1197,.4669,.0934;4.4422,.3515,.427;5.2649,1.9377,.8587;5.0978,2.6649,.0588;6.3411,1.788,.9947;4.8333,2.3306,1.7839;5.3734,-.2579,-1.0364;5.0052,-1.251,-1.3107;6.4449,-.3138,-.8177;5.2091,.4198,-1.8791;4.9349,-.7936,1.779;4.4951,-.4537,2.7211;6.0248,-.83,1.8789;4.5548,-1.7953,1.558;-.8484,4.1669,.21;-.4529,5.0393,.7231;-2.523,3.1265,-1.182;-3.4388,3.1927,-1.7658;-4.5071,.3365,.386;-5.589,.728,-.2447;-6.3238,.0687,-.0214;-5.9867,2.0465,.2011;-7.4852,-.9209,.4789;-6.279,2.032,1.2553;-5.1278,2.704,.0598;-6.8202,2.3892,-.4161;-7.9802,-1.2981,-.2668;-7.0193,-1.9922,1.3197;-6.458,-1.5257,2.1316;-7.8647,-2.5469,1.739;-6.3619,-2.6781,.7729;.0271,-2,-.4299;.0184,-2.8993,-1.5106;.6446,-2.4086,.768;.6378,-4.1465,-1.4117;-.4528,-2.6093,-2.4464;1.2591,-3.658,.8706;.6297,-1.7363,1.6205;1.2632,-4.53,-.2216;.6346,-4.8179,-2.2661;1.7266,-3.9524,1.8065;1.7404,-5.5029,-.1438;/R:/0/N:15,43,24,28,32,60,56,58,7,36,54,55,38,5,9,19,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; 0.2060286 0.0757790 0.0599859 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= 492 494 498 499 499 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= 496 496 500 500 500 MxSgAt= 63 MxSgA2= 63. 1 -4.49936609e+00 -1.13148693e+00 1.30106044e+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 6 1 6 1 6 1 1 6 1 6 6 1 1 1 6 1 1 79 15 6 1 1 1 6 1 1 1 6 1 1 1 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 0.006277295 -0.015506679 -0.002579334 0.002173231 -0.002785205 0.000218774 -0.001087388 0.000631499 -0.000096432 0.000302038 -0.000493041 -0.000150369 0.000316498 -0.000242163 0.000145005 -0.000022840 -0.000067426 -0.000117215 0.000110812 -0.000239331 0.000005566 0.000025135 -0.000035643 -0.000014678 0.000210693 0.000139757 0.000267096 0.000026211 -0.000074910 0.000006080 -0.000139870 -0.000145945 -0.000086117 -0.001512349 -0.001356368 -0.001850382 0.000300389 0.000501596 0.000321891 -0.000769253 -0.001081004 0.000512867 -0.000826865 0.000094705 0.000511810 -0.003128612 -0.000258229 -0.001928524 0.000559480 -0.000060887 0.000108083 -0.000565255 0.000469455 -0.000160281 0.000334455 0.000487840 0.000037145 0.000018826 0.000025318 -0.000050670 0.000073676 -0.000113218 0.000096839 -0.001139492 -0.003057774 -0.000307373 -0.000209582 -0.000252386 -0.000225781 -0.000062186 -0.000103921 -0.000016038 -0.000032860 0.000041021 -0.000054190 -0.000012901 0.000035891 0.000060569 -0.000015929 0.000011770 -0.000015283 -0.000090051 -0.000069894 0.000001487 -0.000109585 0.000008071 0.000007485 -0.000045196 -0.000004311 -0.000003430 0.000005786 -0.000082322 -0.000025198 -0.000055398 -0.000038447 -0.000027251 0.000012974 -0.000005722 0.000024866 0.000004508 0.000048387 0.000075805 -0.000046747 -0.000011092 0.000034530 -0.000047755 -0.000018131 0.000110479 -0.000018095 -0.000058619 -0.000010269 -0.000150300 0.000263179 -0.000154571 0.000072782 -0.000041814 0.000046122 0.000048062 -0.000049052 0.000116037 0.000098350 -0.000112562 -0.000072538 -0.000040283 0.000024775 -0.000044700 -0.000082217 0.000069650 0.000137455 -0.000009697 0.000025615 0.000020223 -0.000019675 0.000044232 -0.000004235 0.000011114 -0.000034402 -0.000040398 0.000019494 -0.000003269 0.000006315 0.000098997 0.000041073 -0.000061296 0.000116071 -0.000203022 0.000080635 -0.000050397 -0.000007277 -0.000087211 -0.000021654 -0.000006430 -0.000014084 0.000059898 -0.000033941 -0.000013284 -0.010683497 0.033968074 0.005433667 -0.000933078 0.001913462 -0.010921641 0.001454741 -0.001175292 0.009980794 0.003289594 -0.004000764 -0.009129110 0.000533189 -0.003663534 0.007723847 0.001230240 -0.006263447 0.009600083 0.006103661 -0.002324462 -0.007831388 0.004962751 -0.010764956 -0.000078889 -0.002534937 0.003569843 0.007333788 -0.000860797 0.004592149 -0.007128514 -0.003526209 0.007839529 0.000275331 0.033968074 0.003739897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.10236039575 -1563.10236102472 -0.000000628963 -1563.10236102977 -0.000000005050 -1563.10236103285 -0.000000003088 -1563.10236103292 -0.000000000068 -1563.10236103307 -0.000000000151 -1563.10236103 6 1.465002750151e+03 -9.726426670707e+03 3.632775654190e+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) PT54818.100S Tue Oct 4 16:16:12 2022 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 C H C H C H H C H C C H H H C H H Au P C H H H C H H H C H H H 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 -0.075166 -0.118390 0.084974 0.090353 -0.200006 0.176221 -0.139838 0.144841 -0.360684 0.181339 0.165053 -0.214509 0.173109 0.299790 -0.525917 0.212578 0.194211 0.190240 -0.616785 0.201749 0.230988 -0.272230 0.634317 -0.655907 0.213401 0.197694 0.211851 -0.653875 0.213019 0.197215 0.213177 -0.654300 0.211717 0.197606 0.213450 -0.151035 0.144433 -0.207682 0.142219 0.367554 -0.661538 0.486304 -0.241337 -0.654935 0.182682 0.189961 0.194254 0.450218 -0.222168 0.182642 0.180383 0.169942 0.106652 -0.170104 -0.182994 -0.141866 0.154772 -0.144816 0.161834 -0.138796 0.148373 0.147443 0.146316 1.00000 -10.24606 -10.22091 -10.20542 -10.20515 -10.20468 -10.20068 -10.19880 -10.19841 -10.19789 -10.19507 -10.19490 -10.19479 -10.19466 -10.19454 -10.19435 -10.19390 -10.19372 -10.19291 -10.19186 -10.19032 -10.18941 -10.18827 -6.59639 -4.75802 -4.75801 -4.75530 -4.15767 -2.34482 -2.32542 -2.32452 -1.07896 -1.05621 -0.89052 -0.86454 -0.85757 -0.81179 -0.79038 -0.78212 -0.76447 -0.75376 -0.74131 -0.73352 -0.71963 -0.71582 -0.71335 -0.71301 -0.71300 -0.65860 -0.63159 -0.61373 -0.60106 -0.59092 -0.57698 -0.56927 -0.56407 -0.54093 -0.53460 -0.52095 -0.51376 -0.50387 -0.50097 -0.48705 -0.47434 -0.46804 -0.46486 -0.46361 -0.46177 -0.45910 -0.45519 -0.45415 -0.44834 -0.44800 -0.44093 -0.43507 -0.43134 -0.42803 -0.42257 -0.42228 -0.42140 -0.41423 -0.41009 -0.40808 -0.40250 -0.39485 -0.39093 -0.38430 -0.38356 -0.36931 -0.36615 -0.36286 -0.36215 -0.36111 -0.35807 -0.35065 -0.34456 -0.33404 -0.32878 -0.31931 -0.30926 -0.30448 -0.30052 -0.29932 -0.28751 -0.27494 -0.26435 -0.25789 -0.25344 -0.24241 -0.21499 -0.08992 -0.04447 -0.02419 -0.01867 -0.01325 -0.00662 -0.00315 -0.00106 0.02714 0.04129 0.04406 0.05374 0.05729 0.06792 0.07520 0.08685 0.09370 0.09403 0.09849 0.09892 0.10352 0.10495 0.11079 0.11109 0.11815 0.12383 0.12833 0.13591 0.13693 0.13843 0.14244 0.14322 0.14525 0.14807 0.15190 0.15275 0.15670 0.16046 0.16223 0.16361 0.16626 0.17046 0.17341 0.17581 0.17730 0.18035 0.18224 0.18449 0.18748 0.18901 0.19617 0.20152 0.20320 0.21328 0.21700 0.22287 0.22604 0.22909 0.23719 0.24700 0.24978 0.25313 0.26637 0.26846 0.27128 0.27851 0.28927 0.29804 0.30284 0.31355 0.31940 0.32612 0.33155 0.34374 0.34970 0.36487 0.36655 0.39726 0.40518 0.41050 0.42916 0.43479 0.45650 0.46801 0.47316 0.48122 0.48403 0.49657 0.50118 0.50198 0.50907 0.51499 0.52010 0.52933 0.53186 0.54388 0.54723 0.54826 0.55214 0.55828 0.56408 0.57063 0.57182 0.58143 0.58868 0.58929 0.59747 0.60188 0.60591 0.61034 0.61492 0.61702 0.62041 0.62416 0.62587 0.62963 0.63324 0.63856 0.64247 0.65121 0.65395 0.66421 0.67179 0.68271 0.68589 0.68963 0.69659 0.70002 0.70615 0.70758 0.72242 0.72578 0.73471 0.73572 0.74594 0.75491 0.75868 0.76906 0.77768 0.78467 0.78619 0.78835 0.79718 0.81376 0.81507 0.81832 0.82263 0.82652 0.82877 0.83223 0.83844 0.83956 0.84210 0.84304 0.84703 0.85420 0.86043 0.86182 0.86742 0.87313 0.87605 0.87696 0.88053 0.88306 0.89024 0.89191 0.89538 0.89995 0.90186 0.90920 0.91132 0.91486 0.92433 0.92570 0.93119 0.93616 0.93836 0.94026 0.94649 0.95091 0.95990 0.96624 0.97179 0.97913 0.98589 1.00116 1.00784 1.01682 1.01890 1.02363 1.02912 1.03333 1.03967 1.04741 1.04869 1.05624 1.06123 1.06995 1.08357 1.08605 1.09677 1.10319 1.10952 1.12287 1.13282 1.14155 1.14974 1.15536 1.15946 1.17049 1.18208 1.19352 1.20368 1.22503 1.23848 1.24525 1.25731 1.26747 1.27354 1.28894 1.30307 1.31982 1.33345 1.34441 1.34700 1.37163 1.37660 1.40209 1.40741 1.41662 1.42831 1.43936 1.44708 1.44876 1.45380 1.45595 1.46686 1.46929 1.47328 1.47438 1.48749 1.49766 1.50248 1.50473 1.50961 1.53546 1.54518 1.55576 1.55869 1.61366 1.63023 1.64815 1.65427 1.67405 1.68809 1.68942 1.70129 1.71807 1.72577 1.74868 1.76160 1.77745 1.78930 1.80086 1.80759 1.81228 1.82423 1.83065 1.83683 1.84689 1.85474 1.87994 1.88375 1.89040 1.89362 1.90442 1.91609 1.92233 1.93310 1.94633 1.95554 1.97317 1.97507 1.98113 1.98419 1.99238 1.99978 2.02133 2.03985 2.04834 2.06246 2.07675 2.07792 2.08446 2.08804 2.09512 2.10460 2.11385 2.12333 2.12926 2.13856 2.14294 2.15357 2.17048 2.18501 2.20259 2.21337 2.21456 2.21610 2.21873 2.22465 2.23954 2.24553 2.24825 2.24978 2.25582 2.26783 2.26978 2.27532 2.28223 2.28579 2.29203 2.29710 2.30129 2.30776 2.31197 2.31352 2.32666 2.33416 2.34042 2.36023 2.37421 2.37988 2.39995 2.41225 2.44085 2.46907 2.49018 2.51075 2.52868 2.56676 2.57910 2.58986 2.61190 2.61968 2.63319 2.64624 2.65952 2.66767 2.70207 2.71753 2.73103 2.73781 2.75020 2.75750 2.76991 2.78103 2.78817 2.80056 2.80730 2.82331 2.86589 2.88570 2.92502 2.97411 3.02367 3.12365 3.18368 3.39988 3.42462 43.65654 43.75030 43.97281 87.92599 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 C H C H C H H C H C C H H H C H H Au P C H H H C H H H C H H H 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 -0.038365 -0.136146 0.078570 0.095505 -0.198912 0.175245 -0.140025 0.144687 -0.361672 0.181591 0.165637 -0.224488 0.171197 0.299660 -0.529829 0.216146 0.202029 0.186847 -0.613442 0.200879 0.231184 -0.287788 0.636917 -0.656470 0.213220 0.197539 0.212266 -0.655118 0.214661 0.197467 0.213358 -0.655952 0.211642 0.197712 0.213290 -0.150762 0.144509 -0.208448 0.141836 0.367509 -0.662789 0.486699 -0.240295 -0.655026 0.182112 0.190792 0.192941 0.449786 -0.220623 0.183217 0.179885 0.168759 0.099410 -0.186065 -0.165435 -0.140995 0.149077 -0.145344 0.176289 -0.140044 0.147583 0.149365 0.147011 1.00000 -4.52799794e+00 -1.38403498e+00 9.21411530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.5090 -3.5179 2.3420 12.2604 -14.8971 -161.5850 -181.3232 14.5398 4.1665 1.4787 104.3713 -42.3166 -62.0547 14.5398 4.1665 1.4787 -319.1171 14.6142 13.7328 0.2413 -77.5584 45.9400 59.3432 -11.8715 9.1813 12.2643 -7407.5504 -5279.7183 -1161.2866 1156.0905 55.8479 62.8504 135.1037 -104.9025 78.6679 -2713.5788 -2419.7086 -1125.0124 -61.7842 -24.7089 102.0597 0 -1563.102361 6.936E-9 1.429E-5 77.5975228,-31.461341,-46.1361818,10.8099641,3.0977015,1.099362 C01 [X(C24H35Au1O2P1)] -3.4610059 -1.2455119 0.9308104 0.000013787 0.000003428 -0.000000601 -0.000006563 0.000014575 -0.000001565 -0.000003372 -0.000010723 -0.000004388 0.000000670 0.000004420 -0.000002160 0.000003122 0.000002594 0.000000706 0.000001325 -0.000001117 -0.000001501 0.000002617 -0.000000033 -0.000003365 0.000002538 0.000000292 -0.000003184 -0.000000564 -0.000002108 0.000000617 0.000002210 0.000000171 -0.000000751 0.000001331 -0.000000011 -0.000001255 -0.000002127 0.000000321 0.000006155 0.000002413 -0.000001464 -0.000000501 -0.000004009 -0.000003678 -0.000004162 -0.000001903 0.000002372 -0.000003750 -0.000002626 0.000001132 0.000003847 -0.000001079 0.000001996 0.000001150 -0.000001717 0.000001083 0.000000811 0.000128324 -0.000019010 0.000077448 -0.000000284 0.000002649 -0.000000327 0.000001813 0.000000883 -0.000003667 0.000001451 -0.000014042 0.000005331 0.000000828 0.000003536 -0.000003254 0.000000608 -0.000004406 -0.000000808 0.000002056 -0.000003239 0.000000453 0.000000667 -0.000002973 0.000001887 0.000000906 -0.000002033 0.000000649 0.000000759 -0.000003716 0.000003266 -0.000000261 -0.000003077 0.000002571 0.000000262 -0.000005060 0.000001926 0.000001193 -0.000004044 0.000001527 -0.000003274 -0.000002586 0.000003703 -0.000000336 -0.000000900 0.000001736 -0.000000936 -0.000003295 0.000002067 -0.000002161 -0.000001727 0.000002256 0.000003138 -0.000001010 -0.000002358 0.000002538 0.000000382 -0.000003192 0.000002157 -0.000000071 -0.000001410 0.000002128 -0.000000085 -0.000002589 -0.000092492 0.000015535 -0.000052837 -0.000037305 0.000010154 -0.000026016 0.000003865 0.000006335 -0.000005886 0.000000560 0.000005898 -0.000000987 0.000000727 0.000001624 -0.000000466 0.000000823 0.000003748 -0.000003485 0.000001450 0.000002219 -0.000003922 0.000001235 0.000002242 -0.000002743 -0.000002396 0.000004591 0.000000215 0.000002627 0.000000844 0.000000073 -0.000005627 0.000004073 -0.000000211 -0.000001988 0.000003912 -0.000000869 -0.000002541 0.000004215 -0.000000909 -0.000000837 -0.000010442 -0.000002255 -0.000000807 0.000001622 0.000005435 -0.000002331 0.000002386 0.000000291 -0.000001242 -0.000001065 0.000003549 -0.000000831 -0.000001521 0.000000234 -0.000003152 -0.000001780 0.000001349 0.000000874 0.000001436 0.000002259 -0.000002507 0.000000425 0.000003983 -0.000001771 -0.000003126 0.000002395 -0.000001529 -0.000000009 0.000004061 -0.000002432 -0.000002745 0.000003424 548.195911 AuxInfo=1/0/N:15,43,60,56,58,7,36,54,55,38,5,9,2,19,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHHCHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s19;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.5999,-.6555,-.5439;.0637,.5022,-.2693;-.6596,1.7939,-.3508;-1.8647,1.8993,-1.0842;-.1732,2.9485,.29;.7487,2.8779,.8621;-2.0241,4.2628,-.5375;-2.5504,5.2097,-.6184;-2.4075,.6628,-1.759;-1.9431,.5595,-2.7501;-3.4875,.7506,-1.921;-2.0894,-.6263,-.9888;-2.2647,-1.476,-1.6559;-2.8652,-.874,.2762;-3.1357,-2.3033,.6173;-2.1881,-2.8559,.6423;-3.7358,-2.7654,-.1779;-3.6468,-2.4185,1.5754;-3.3762,.1408,1.0769;-3.7243,-.1268,2.0748;-2.9763,1.1479,.9711;2.1197,.4669,.0934;4.4422,.3515,.427;5.2649,1.9377,.8587;5.0978,2.6649,.0588;6.3411,1.788,.9947;4.8333,2.3306,1.7839;5.3734,-.2579,-1.0364;5.0052,-1.251,-1.3107;6.4449,-.3138,-.8177;5.2091,.4198,-1.8791;4.9349,-.7936,1.779;4.4951,-.4537,2.7211;6.0248,-.83,1.8789;4.5548,-1.7953,1.558;-.8484,4.1669,.21;-.4529,5.0393,.7231;-2.523,3.1265,-1.182;-3.4388,3.1927,-1.7658;-4.5071,.3365,.386;-5.589,.728,-.2447;-6.3238,.0687,-.0214;-5.9867,2.0465,.2011;-7.4852,-.9209,.4789;-6.279,2.032,1.2553;-5.1278,2.704,.0598;-6.8202,2.3892,-.4161;-7.9802,-1.2981,-.2668;-7.0193,-1.9922,1.3197;-6.458,-1.5257,2.1316;-7.8647,-2.5469,1.739;-6.3619,-2.6781,.7729;.0271,-2,-.4299;.0184,-2.8993,-1.5106;.6446,-2.4086,.768;.6378,-4.1465,-1.4117;-.4528,-2.6093,-2.4464;1.2591,-3.658,.8706;.6297,-1.7363,1.6205;1.2632,-4.53,-.2216;.6346,-4.8179,-2.2661;1.7266,-3.9524,1.8065;1.7404,-5.5029,-.1438;/R:/0/N:15,43,24,28,32,60,56,58,7,36,54,55,38,5,9,19,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 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) gfinput gfprint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:15,43,60,56,58,7,36,54,55,38,5,9,2,19,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHHCHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s19;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.5999,-.6555,-.5439;.0637,.5022,-.2693;-.6596,1.7939,-.3508;-1.8647,1.8993,-1.0842;-.1732,2.9485,.29;.7487,2.8779,.8621;-2.0241,4.2628,-.5375;-2.5504,5.2097,-.6184;-2.4075,.6628,-1.759;-1.9431,.5595,-2.7501;-3.4875,.7506,-1.921;-2.0894,-.6263,-.9888;-2.2647,-1.476,-1.6559;-2.8652,-.874,.2762;-3.1357,-2.3033,.6173;-2.1881,-2.8559,.6423;-3.7358,-2.7654,-.1779;-3.6468,-2.4185,1.5754;-3.3762,.1408,1.0769;-3.7243,-.1268,2.0748;-2.9763,1.1479,.9711;2.1197,.4669,.0934;4.4422,.3515,.427;5.2649,1.9377,.8587;5.0978,2.6649,.0588;6.3411,1.788,.9947;4.8333,2.3306,1.7839;5.3734,-.2579,-1.0364;5.0052,-1.251,-1.3107;6.4449,-.3138,-.8177;5.2091,.4198,-1.8791;4.9349,-.7936,1.779;4.4951,-.4537,2.7211;6.0248,-.83,1.8789;4.5548,-1.7953,1.558;-.8484,4.1669,.21;-.4529,5.0393,.7231;-2.523,3.1265,-1.182;-3.4388,3.1927,-1.7658;-4.5071,.3365,.386;-5.589,.728,-.2447;-6.3238,.0687,-.0214;-5.9867,2.0465,.2011;-7.4852,-.9209,.4789;-6.279,2.032,1.2553;-5.1278,2.704,.0598;-6.8202,2.3892,-.4161;-7.9802,-1.2981,-.2668;-7.0193,-1.9922,1.3197;-6.458,-1.5257,2.1316;-7.8647,-2.5469,1.739;-6.3619,-2.6781,.7729;.0271,-2,-.4299;.0184,-2.8993,-1.5106;.6446,-2.4086,.768;.6378,-4.1465,-1.4117;-.4528,-2.6093,-2.4464;1.2591,-3.658,.8706;.6297,-1.7363,1.6205;1.2632,-4.53,-.2216;.6346,-4.8179,-2.2661;1.7266,-3.9524,1.8065;1.7404,-5.5029,-.1438;/R:/0/N:15,43,24,28,32,60,56,58,7,36,54,55,38,5,9,19,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; nproc=20 Mem=41GB chk=Ph-TS2b-8cisoid.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 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 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 196.9666000 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 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 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 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 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.3624 1.5548 1.4879 1.4827 2.088 1.4146 1.4072 1.5096 1.3961 1.0873 1.3953 1.0864 1.3964 1.3983 1.0993 1.0956 1.535 1.0945 1.5045 1.4941 1.39 1.0972 1.0981 1.0919 1.0903 1.0887 1.3396 2.3492 1.8383 1.8385 1.8389 1.0939 1.0951 1.0939 1.0941 1.095 1.0938 1.0939 1.0951 1.094 1.0866 1.0881 1.3121 1.0122 1.4475 1.6057 1.0941 1.0909 1.0923 0.9713 1.4394 1.0917 1.0947 1.0962 1.406 1.4082 1.3961 1.0871 1.3961 1.0859 1.398 1.0867 1.3976 1.0868 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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 120.554 123.1702 116.2733 119.4466 120.0183 120.3061 120.5918 121.4097 117.9982 118.4953 120.2272 121.2761 118.647 121.5387 119.8137 120.4976 120.0746 119.4277 109.1535 110.7868 112.8955 106.8974 106.6112 110.2284 110.9719 108.2556 104.4947 108.2403 116.9567 107.5829 116.2828 123.6212 120.0246 109.3051 109.6459 112.7008 106.0522 109.3313 109.5865 117.7372 118.9666 96.8857 115.6753 103.7903 97.1794 115.6857 113.8257 113.5712 104.2544 104.1684 104.0698 109.4854 110.5484 109.3843 109.3851 108.6285 109.3788 109.2649 110.7016 109.3765 109.4549 108.5876 109.4213 109.392 110.7592 109.185 109.3828 108.586 109.5007 119.8689 119.8567 120.2726 120.9175 119.2009 119.8811 107.349 110.5049 109.0205 110.9816 107.0242 108.7491 110.0655 110.1701 109.7874 111.641 113.9936 108.9275 106.4251 110.5456 111.6211 109.1944 109.2685 109.7041 121.0915 120.8092 118.0991 120.9406 119.5892 119.4476 121.0089 118.8303 120.1592 120.2598 119.6642 120.0757 120.148 119.6762 120.1737 119.52 120.2077 120.2697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 19 41 2 19 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 15 56 7 15 -1 -1 -1 -2 -2 -2 177.7439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4666 180.2371 178.6494 185.0604 174.3428 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 2.1706 -172.3494 -177.2251 8.255 30.4095 149.0563 -96.4982 -150.1547 -31.5079 82.9376 -125.7638 54.3747 54.8166 -125.0449 -19.5518 160.634 154.9521 -24.8621 -177.6293 61.749 -56.3496 8.9231 -111.6986 130.2028 1.0776 -178.4931 -179.102 1.3273 -0.5806 179.7011 179.6005 -0.1177 -86.135 156.4159 32.2369 93.431 -24.0181 -148.1971 -1.3974 178.8612 179.044 -0.6974 -1.0456 179.4459 179.2394 -0.2691 -179.1221 0.3843 0.9927 -179.5008 -179.6665 0.0732 0.2192 179.9588 -46.1212 -164.7773 73.5918 73.724 -44.932 -166.5629 -170.606 70.7379 -50.893 -88.6339 94.448 148.2584 -28.6597 26.2849 -150.6332 54.6489 -61.2095 176.4346 -128.3152 115.8265 -6.5294 -166.6057 -18.3296 83.8355 16.586 164.8621 -92.9728 80.8851 -160.9609 -41.452 76.7019 -158.9069 -40.753 -59.4244 -179.9973 59.5025 66.3558 -54.2172 -174.7173 175.19 54.617 -65.8831 -58.0481 -178.6623 60.6932 175.0067 54.3926 -66.252 66.1 -54.5142 -175.1587 -60.6933 178.6634 58.0078 66.0241 -54.6192 -175.2747 174.9943 54.351 -66.3045 -129.7114 -4.5847 112.3768 -122.4964 -64.8018 55.3122 173.8552 52.9518 173.0658 -68.3912 53.7253 172.1844 -65.4128 179.1318 -62.4091 59.9937 178.3219 0.0591 -1.813 179.9243 -178.6243 1.8451 1.5101 -178.0204 0.95 -178.857 179.2152 -0.5918 -0.3401 -179.8195 179.1843 -0.2951 0.2654 179.6704 -179.9284 -0.5234 -0.5663 -179.9709 178.9105 -0.4941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02956 0.00105 0.00122 0.00140 0.00159 0.00167 0.00187 0.00317 0.00349 0.00389 0.00533 0.00653 0.00711 0.00751 0.01121 0.01180 0.01216 0.01415 0.01571 0.01591 0.01647 0.01733 0.01763 0.01778 0.01822 0.01894 0.01909 0.02009 0.02231 0.02248 0.02319 0.02351 0.02437 0.02510 0.02590 0.02608 0.02674 0.02712 0.02760 0.02789 0.02834 0.02872 0.03071 0.03398 0.03451 0.03497 0.03981 0.03988 0.04020 0.04057 0.04107 0.04212 0.04220 0.04325 0.04472 0.04768 0.05017 0.05321 0.05489 0.05785 0.05930 0.06460 0.06546 0.06577 0.06654 0.06688 0.06730 0.06895 0.07246 0.08136 0.08303 0.08476 0.09013 0.09346 0.09584 0.09775 0.09994 0.10161 0.11114 0.11177 0.11368 0.11398 0.11559 0.11632 0.11743 0.11916 0.12124 0.12441 0.12504 0.12534 0.12610 0.12772 0.12813 0.12999 0.13184 0.13600 0.13663 0.13753 0.13964 0.14318 0.14478 0.15147 0.15214 0.16248 0.16478 0.17018 0.17751 0.18586 0.18609 0.18720 0.19208 0.19223 0.19244 0.19299 0.19377 0.19397 0.19464 0.19518 0.20467 0.20915 0.21370 0.21451 0.21868 0.22054 0.26209 0.26539 0.27845 0.29167 0.29770 0.30638 0.31126 0.32407 0.32940 0.33400 0.33439 0.33704 0.33859 0.33910 0.34053 0.34114 0.34168 0.34212 0.34234 0.34405 0.34443 0.34469 0.34494 0.34753 0.34939 0.34981 0.34999 0.35038 0.35122 0.35326 0.35453 0.35696 0.35781 0.35865 0.36031 0.36070 0.36095 0.36114 0.36247 0.36268 0.36428 0.36541 0.36732 0.37352 0.38952 0.41530 0.41823 0.41971 0.45987 0.46395 0.46529 0.46757 0.46824 0.50292 0.50430 0.50654 0.50962 0.53056 0.54888 1.660806909e-13 0.00000000e+00 Linear search 1 2 0.00000315 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.57454 2.93816 2.81173 2.80191 3.94584 2.67328 2.65923 2.85269 2.63822 2.05461 2.63678 2.05302 2.63890 2.64242 2.07745 2.07033 2.90067 2.06821 2.84302 2.82343 2.62693 2.07351 2.07516 2.06347 2.06031 2.05736 2.53141 4.43928 3.47390 3.47432 3.47503 2.06715 2.06940 2.06721 2.06748 2.06932 2.06696 2.06720 2.06940 2.06727 2.05331 2.05616 2.48131 1.91253 2.73540 3.03516 2.06751 2.06160 2.06415 1.83546 2.71997 2.06305 2.06863 2.07155 2.65695 2.66115 2.63816 2.05430 2.63828 2.05196 2.64192 2.05350 2.64109 2.05376 2.05302 2.10404 2.14977 2.02933 2.08477 2.09456 2.09986 2.10475 2.11896 2.05947 2.06814 2.09836 2.11667 2.07077 2.12124 2.09116 2.10308 2.09569 2.08442 1.90507 1.93359 1.97042 1.86573 1.86072 1.92382 1.93687 1.88940 1.82363 1.88919 2.04129 1.87774 2.02958 2.15756 2.09480 1.90770 1.91370 1.96701 1.85095 1.90816 1.91268 2.05481 2.07625 1.69093 2.01890 1.81167 1.69638 2.01922 1.98667 1.98199 1.81960 1.81810 1.81637 1.91089 1.92943 1.90911 1.90913 1.89593 1.90901 1.90702 1.93211 1.90899 1.91035 1.89521 1.90976 1.90924 1.93313 1.90562 1.90910 1.89518 1.91115 2.09210 2.09190 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3.11229 0.00102 -0.03163 3.14028 -3.11756 0.03220 0.02635 -3.10707 0.01657 -3.12165 3.12789 -0.01034 -0.00594 -3.13846 3.12737 -0.00515 0.00463 3.13584 -3.14034 -0.00913 -0.00988 -3.14108 3.12260 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000003 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.611835e-13 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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.3624 1.5548 1.4879 1.4827 2.088 1.4146 1.4072 1.5096 1.3961 1.0873 1.3953 1.0864 1.3964 1.3983 1.0993 1.0956 1.535 1.0944 1.5045 1.4941 1.3901 1.0973 1.0981 1.0919 1.0903 1.0887 1.3396 2.3492 1.8383 1.8385 1.8389 1.0939 1.0951 1.0939 1.0941 1.095 1.0938 1.0939 1.0951 1.094 1.0866 1.0881 1.3131 1.0121 1.4475 1.6061 1.0941 1.091 1.0923 0.9713 1.4393 1.0917 1.0947 1.0962 1.406 1.4082 1.3961 1.0871 1.3961 1.0859 1.398 1.0867 1.3976 1.0868 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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 120.5524 123.173 116.2721 119.4488 120.0092 120.3133 120.5932 121.4077 117.9988 118.4956 120.2269 121.2761 118.6466 121.5382 119.8146 120.4974 120.0743 119.4283 109.1523 110.7867 112.897 106.8983 106.6115 110.227 110.9743 108.2546 104.4861 108.2425 116.9575 107.5868 116.2863 123.6193 120.023 109.303 109.647 112.7016 106.0518 109.3297 109.5887 117.7317 118.9602 96.8833 115.6743 103.8008 97.1953 115.6929 113.828 113.5596 104.2553 104.1693 104.0702 109.4862 110.5483 109.3841 109.3848 108.6287 109.3783 109.2644 110.7016 109.3769 109.4549 108.5876 109.4214 109.3917 110.7603 109.1839 109.3831 108.5859 109.5008 119.8687 119.857 120.2725 120.9173 119.2009 119.8813 107.3364 110.497 109.0154 110.9836 107.0246 108.7539 110.0629 110.1671 109.786 111.6355 113.9914 108.9256 106.4247 110.5475 111.6214 109.1929 109.2697 109.7026 121.0918 120.8084 118.0997 120.9403 119.5898 119.4474 121.0087 118.8311 120.1586 120.2599 119.6643 120.0756 120.1478 119.676 120.1741 119.5201 120.2073 120.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 19 41 2 19 22 40 42 22 40 23 41 44 23 41 56 7 15 56 7 -1 -1 -1 -2 -2 177.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4656 180.2279 178.6555 185.0445 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 2.1725 -172.3511 -177.2235 8.2529 30.4019 149.0522 -96.5024 -150.1619 -31.5116 82.9338 -125.7659 54.3713 54.8141 -125.0487 -19.5477 160.6383 154.959 -24.855 -177.6188 61.7477 -56.3423 8.9274 -111.7061 130.2039 1.0741 -178.4952 -179.1057 1.325 -0.5791 179.7022 179.6022 -0.1164 -86.1381 156.4125 32.2344 93.4264 -24.0229 -148.2011 -1.3958 178.8622 179.0472 -0.6949 -1.0452 179.4464 179.2395 -0.269 -179.1236 0.3827 0.9916 -179.502 -179.666 0.0743 0.2193 179.9596 -46.1136 -164.7712 73.5905 73.7314 -44.9262 -166.5646 -170.5983 70.7441 -50.8942 -88.6371 94.4407 148.2583 -28.6639 26.2782 -150.644 54.6691 -61.1881 176.4518 -128.291 115.8518 -6.5083 -166.5932 -18.3418 83.839 16.5941 164.8455 -92.9737 80.9005 -160.9587 -41.4337 76.7071 -158.8957 -40.7549 -59.4394 179.9875 59.4882 66.3492 -54.224 -174.7233 175.1845 54.6113 -65.888 -58.0307 -178.6445 60.7105 175.0128 54.399 -66.246 66.1045 -54.5092 -175.1542 -60.7138 178.6421 57.9864 66.006 -54.6381 -175.2937 174.9778 54.3337 -66.322 -129.7602 -4.6426 112.3488 -122.5336 -64.7718 55.3404 173.8845 52.9587 173.0709 -68.385 53.779 172.2371 -65.3605 179.1751 -62.3668 60.0356 178.3211 0.0584 -1.8124 179.9249 -178.6232 1.845 1.5099 -178.0219 0.9495 -178.8576 179.2147 -0.5925 -0.3403 -179.8206 179.1854 -0.295 0.2655 179.6704 -179.9281 -0.5232 -0.5661 -179.9706 178.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 9 12 14 15 19 24 28 32 36 38 43 49 53 54 55 56 58 60 6 8 10 11 13 16 17 18 20 21 25 26 27 29 30 31 33 34 35 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 23 41 44 6-31G* 22 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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 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 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 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 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 -0.0752362070 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2060286 0.0757790 0.0599859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:15,43,60,56,58,7,36,54,55,38,5,9,2,19,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHHCHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s19;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.5999,-.6553,-.5441;.0636,.5025,-.2695;-.6597,1.7942,-.351;-1.8649,1.8995,-1.0843;-.1733,2.9488,.2897;.7486,2.8783,.8616;-2.0244,4.2629,-.5377;-2.5507,5.2099,-.6185;-2.4077,.663,-1.7591;-1.9434,.5597,-2.7503;-3.4877,.7507,-1.9209;-2.0894,-.6261,-.989;-2.2646,-1.4759,-1.6562;-2.865,-.874,.2761;-3.1354,-2.3032,.6172;-2.1877,-2.8557,.6424;-3.7352,-2.7655,-.1781;-3.6465,-2.4184,1.5752;-3.3759,.1409,1.0769;-3.7236,-.1268,2.075;-2.9757,1.1479,.9712;2.1196,.4671,.0932;4.4421,.3513,.4271;5.2652,1.9372,.859;5.0986,2.6645,.0591;6.3414,1.787,.9953;4.8335,2.3302,1.7841;5.3733,-.2584,-1.0362;5.0048,-1.2513,-1.3107;6.4448,-.3147,-.8172;5.2095,.4195,-1.8789;4.9341,-.7941,1.779;4.4944,-.4539,2.7212;6.0239,-.8311,1.879;4.5534,-1.7956,1.5581;-.8486,4.1672,.2097;-.4531,5.0396,.7227;-2.5232,3.1267,-1.1821;-3.4391,3.1927,-1.7658;-4.5069,.3365,.3863;-5.5896,.7281,-.245;-6.3242,.0689,-.0214;-5.9873,2.0466,.2008;-7.4854,-.9211,.4799;-6.279,2.0322,1.2551;-5.1285,2.7042,.059;-6.8211,2.3891,-.416;-7.981,-1.2981,-.2655;-7.0188,-1.9926,1.3199;-6.4575,-1.5263,2.132;-7.8638,-2.5481,1.7391;-6.3611,-2.6779,.7726;.0272,-1.9997,-.43;.0185,-2.899,-1.5107;.6448,-2.4082,.7679;.6381,-4.1462,-1.4117;-.4527,-2.6092,-2.4465;1.2594,-3.6575,.8705;.6299,-1.7358,1.6204;1.2635,-4.5296,-.2216;.6349,-4.8176,-2.2661;1.727,-3.9519,1.8064;1.7408,-5.5025,-.1438;/R:/0/N:15,43,24,28,32,60,56,58,7,36,54,55,38,5,9,19,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; 0.2060270 0.0757787 0.0599861 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= 496 496 500 500 500 MxSgAt= 63 MxSgA2= 63. -10.24606 -10.22091 -10.20542 -10.20515 -10.20468 -10.20068 -10.19880 -10.19841 -10.19789 -10.19507 -10.19490 -10.19479 -10.19466 -10.19454 -10.19435 -10.19390 -10.19372 -10.19291 -10.19185 -10.19032 -10.18941 -10.18827 -6.59639 -4.75802 -4.75801 -4.75530 -4.15767 -2.34482 -2.32542 -2.32452 -1.07896 -1.05621 -0.89052 -0.86454 -0.85757 -0.81179 -0.79038 -0.78212 -0.76447 -0.75376 -0.74131 -0.73352 -0.71963 -0.71582 -0.71335 -0.71301 -0.71300 -0.65860 -0.63159 -0.61373 -0.60106 -0.59092 -0.57698 -0.56927 -0.56407 -0.54093 -0.53460 -0.52095 -0.51376 -0.50387 -0.50097 -0.48705 -0.47434 -0.46804 -0.46486 -0.46361 -0.46177 -0.45910 -0.45519 -0.45415 -0.44834 -0.44800 -0.44093 -0.43507 -0.43134 -0.42803 -0.42257 -0.42228 -0.42140 -0.41423 -0.41009 -0.40808 -0.40250 -0.39485 -0.39093 -0.38430 -0.38356 -0.36931 -0.36615 -0.36286 -0.36215 -0.36111 -0.35807 -0.35065 -0.34456 -0.33404 -0.32878 -0.31931 -0.30926 -0.30448 -0.30052 -0.29932 -0.28751 -0.27494 -0.26435 -0.25789 -0.25344 -0.24241 -0.21499 -0.08992 -0.04447 -0.02419 -0.01867 -0.01325 -0.00662 -0.00315 -0.00106 0.02714 0.04129 0.04406 0.05374 0.05729 0.06792 0.07520 0.08685 0.09370 0.09403 0.09849 0.09892 0.10352 0.10495 0.11079 0.11109 0.11815 0.12383 0.12833 0.13591 0.13693 0.13843 0.14244 0.14322 0.14525 0.14807 0.15190 0.15275 0.15670 0.16046 0.16223 0.16361 0.16626 0.17046 0.17341 0.17581 0.17730 0.18035 0.18224 0.18449 0.18748 0.18901 0.19617 0.20152 0.20320 0.21328 0.21700 0.22287 0.22604 0.22909 0.23719 0.24700 0.24978 0.25313 0.26637 0.26846 0.27128 0.27851 0.28927 0.29804 0.30284 0.31355 0.31940 0.32612 0.33155 0.34374 0.34970 0.36487 0.36655 0.39726 0.40518 0.41050 0.42916 0.43479 0.45650 0.46801 0.47316 0.48122 0.48403 0.49657 0.50118 0.50198 0.50907 0.51499 0.52010 0.52933 0.53186 0.54388 0.54723 0.54826 0.55214 0.55828 0.56408 0.57063 0.57182 0.58143 0.58868 0.58929 0.59747 0.60188 0.60591 0.61034 0.61492 0.61702 0.62041 0.62416 0.62587 0.62963 0.63324 0.63856 0.64247 0.65121 0.65395 0.66421 0.67179 0.68271 0.68589 0.68963 0.69659 0.70002 0.70615 0.70758 0.72242 0.72578 0.73471 0.73572 0.74594 0.75491 0.75868 0.76906 0.77768 0.78467 0.78619 0.78835 0.79718 0.81376 0.81507 0.81832 0.82263 0.82652 0.82877 0.83223 0.83844 0.83956 0.84210 0.84304 0.84703 0.85420 0.86043 0.86182 0.86742 0.87313 0.87605 0.87696 0.88053 0.88306 0.89024 0.89191 0.89538 0.89995 0.90186 0.90920 0.91132 0.91486 0.92433 0.92570 0.93119 0.93616 0.93836 0.94026 0.94649 0.95091 0.95990 0.96624 0.97179 0.97913 0.98589 1.00116 1.00784 1.01682 1.01890 1.02363 1.02912 1.03333 1.03967 1.04741 1.04869 1.05624 1.06123 1.06995 1.08357 1.08605 1.09677 1.10319 1.10952 1.12287 1.13282 1.14155 1.14974 1.15536 1.15946 1.17049 1.18208 1.19352 1.20368 1.22503 1.23848 1.24525 1.25731 1.26747 1.27354 1.28894 1.30307 1.31982 1.33345 1.34441 1.34700 1.37163 1.37660 1.40209 1.40741 1.41662 1.42831 1.43936 1.44708 1.44876 1.45380 1.45595 1.46686 1.46929 1.47328 1.47438 1.48749 1.49766 1.50248 1.50473 1.50961 1.53546 1.54518 1.55576 1.55869 1.61366 1.63023 1.64815 1.65427 1.67405 1.68809 1.68942 1.70129 1.71807 1.72577 1.74868 1.76160 1.77745 1.78930 1.80086 1.80759 1.81228 1.82423 1.83065 1.83683 1.84689 1.85474 1.87994 1.88375 1.89040 1.89362 1.90442 1.91609 1.92233 1.93310 1.94633 1.95554 1.97317 1.97507 1.98113 1.98419 1.99238 1.99979 2.02133 2.03985 2.04834 2.06246 2.07675 2.07792 2.08446 2.08804 2.09512 2.10460 2.11385 2.12333 2.12926 2.13856 2.14294 2.15357 2.17048 2.18501 2.20259 2.21337 2.21456 2.21610 2.21873 2.22465 2.23954 2.24553 2.24825 2.24978 2.25582 2.26783 2.26978 2.27532 2.28223 2.28579 2.29203 2.29710 2.30129 2.30776 2.31197 2.31352 2.32666 2.33416 2.34042 2.36023 2.37421 2.37988 2.39995 2.41225 2.44085 2.46907 2.49018 2.51075 2.52868 2.56676 2.57910 2.58986 2.61190 2.61968 2.63319 2.64624 2.65952 2.66767 2.70207 2.71753 2.73103 2.73781 2.75020 2.75750 2.76991 2.78103 2.78817 2.80056 2.80730 2.82331 2.86589 2.88570 2.92502 2.97411 3.02367 3.12365 3.18368 3.39988 3.42462 43.65654 43.75030 43.97281 87.92599 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 C H C H C H H C H C C H H H C H H Au P C H H H C H H H C H H H 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 -0.038361 -0.136149 0.078569 0.095506 -0.198913 0.175245 -0.140025 0.144687 -0.361672 0.181591 0.165637 -0.224488 0.171197 0.299660 -0.529829 0.216147 0.202029 0.186847 -0.613444 0.200879 0.231184 -0.287788 0.636917 -0.656471 0.213220 0.197540 0.212266 -0.655118 0.214661 0.197467 0.213358 -0.655951 0.211642 0.197712 0.213290 -0.150763 0.144509 -0.208447 0.141836 0.367509 -0.662789 0.486699 -0.240296 -0.655026 0.182113 0.190793 0.192942 0.449786 -0.220623 0.183217 0.179885 0.168759 0.099412 -0.186064 -0.165435 -0.140996 0.149077 -0.145344 0.176289 -0.140045 0.147583 0.149365 0.147011 1.00000 -11.5090 -3.5179 2.3420 12.2604 -14.8972 -161.5852 -181.3232 14.5398 4.1665 1.4787 104.3713 -42.3167 -62.0547 14.5398 4.1665 1.4787 -319.1169 14.6145 13.7328 0.2412 -77.5584 45.9399 59.3431 -11.8715 9.1814 12.2643 -7407.5506 -5279.7212 -1161.2867 1156.0903 55.8483 62.8512 135.1033 -104.9026 78.6678 -2713.5789 -2419.7085 -1125.0125 -61.7844 -24.7088 102.0598 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= 496 496 500 500 500 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= 980000000 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= 1.42D-01 1.08D-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= 3.62D-02 3.19D-02. 186 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.40D-04 2.88D-03. 186 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.05D-06 1.12D-04. 186 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.67D-09 3.59D-06. 128 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.87D-12 1.24D-07. 11 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.22D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 1072 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 523.433 -49.681 598.421 56.364 33.851 418.781 -4.52800119e+00 -1.38404150e+00 9.21407274e-01 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 6 1 6 1 6 1 1 6 1 6 6 1 1 1 6 1 1 79 15 6 1 1 1 6 1 1 1 6 1 1 1 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 0.000013921 0.000003265 -0.000000562 -0.000006773 0.000014111 -0.000001617 -0.000003621 -0.000010754 -0.000004542 0.000000596 0.000004499 -0.000002186 0.000003228 0.000002613 0.000000782 0.000001370 -0.000001127 -0.000001478 0.000002513 -0.000000069 -0.000003443 0.000002549 0.000000308 -0.000003172 -0.000000485 -0.000002033 0.000000671 0.000002180 0.000000177 -0.000000717 0.000001317 -0.000000009 -0.000001262 -0.000001910 0.000000296 0.000006181 0.000002377 -0.000001412 -0.000000450 -0.000003892 -0.000003779 -0.000004353 -0.000001809 0.000002353 -0.000003722 -0.000002701 0.000001172 0.000003848 -0.000001089 0.000002003 0.000001151 -0.000001729 0.000001089 0.000000813 0.000128250 -0.000018953 0.000077486 -0.000000291 0.000002641 -0.000000300 0.000001822 0.000000902 -0.000003669 0.000001518 -0.000013989 0.000005351 0.000000891 0.000003421 -0.000003216 0.000000620 -0.000004428 -0.000000803 0.000002057 -0.000003210 0.000000436 0.000000666 -0.000002967 0.000001886 0.000000904 -0.000002019 0.000000657 0.000000729 -0.000003718 0.000003290 -0.000000253 -0.000003056 0.000002573 0.000000260 -0.000005057 0.000001923 0.000001200 -0.000004038 0.000001512 -0.000003324 -0.000002575 0.000003659 -0.000000330 -0.000000902 0.000001734 -0.000000937 -0.000003291 0.000002067 -0.000002150 -0.000001698 0.000002263 0.000003111 -0.000000867 -0.000002338 0.000002555 0.000000392 -0.000003179 0.000002263 -0.000000224 -0.000001386 0.000002142 -0.000000068 -0.000002574 -0.000092536 0.000015576 -0.000052825 -0.000037292 0.000010134 -0.000026030 0.000003890 0.000006367 -0.000005882 0.000000577 0.000005826 -0.000001020 0.000000711 0.000001606 -0.000000482 0.000000815 0.000003764 -0.000003460 0.000001458 0.000002240 -0.000003919 0.000001234 0.000002257 -0.000002735 -0.000002393 0.000004599 0.000000229 0.000002651 0.000000832 0.000000075 -0.000005629 0.000004077 -0.000000212 -0.000002002 0.000003908 -0.000000865 -0.000002547 0.000004223 -0.000000907 -0.000000810 -0.000010388 -0.000002188 -0.000000851 0.000001972 0.000005683 -0.000002483 0.000002455 -0.000000039 -0.000001322 -0.000001008 0.000003380 -0.000000796 -0.000001590 0.000000247 -0.000003205 -0.000001578 0.000001442 0.000000897 0.000001377 0.000002257 -0.000002417 0.000000330 0.000004094 -0.000001754 -0.000003162 0.000002379 -0.000001519 -0.000000039 0.000004052 -0.000002419 -0.000002776 0.000003413 0.000128250 0.000014286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.10236015105 -1563.10236106094 -0.000000909889 -1563.10236106517 -0.000000004231 -1563.10236107783 -0.000000012657 -1563.10236107819 -0.000000000360 -1563.10236107823 -0.000000000044 -1563.10236107823 -0.000000000003 -1563.10236108 7 1.465002206268e+03 -9.726416218090e+03 3.632769810474e+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) PT23691.700S Tue Oct 4 16:36:10 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 14 15 19 22 23 24 28 32 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C Au P C C C C C O C O C C C C C C C -0.038361 -0.136149 0.078569 0.095506 -0.023668 0.004662 -0.014445 -0.053291 0.299660 0.075193 -0.181381 -0.287788 0.636917 -0.033445 -0.029632 -0.033307 -0.006253 -0.066611 0.191419 0.325551 -0.205239 0.311238 0.099412 -0.036988 0.010855 0.006587 0.004021 0.006967 1.00000 -10.24603 -10.22093 -10.20545 -10.20518 -10.20470 -10.20069 -10.19884 -10.19842 -10.19790 -10.19508 -10.19490 -10.19479 -10.19467 -10.19455 -10.19436 -10.19391 -10.19373 -10.19292 -10.19186 -10.19033 -10.18942 -10.18830 -6.59639 -4.75803 -4.75802 -4.75531 -4.15768 -2.34483 -2.32543 -2.32453 -1.07884 -1.05616 -0.89055 -0.86455 -0.85759 -0.81181 -0.79038 -0.78214 -0.76449 -0.75378 -0.74132 -0.73353 -0.71957 -0.71584 -0.71335 -0.71301 -0.71297 -0.65862 -0.63161 -0.61374 -0.60107 -0.59093 -0.57688 -0.56926 -0.56406 -0.54088 -0.53461 -0.52089 -0.51377 -0.50386 -0.50098 -0.48706 -0.47429 -0.46801 -0.46487 -0.46361 -0.46179 -0.45907 -0.45520 -0.45416 -0.44835 -0.44801 -0.44094 -0.43508 -0.43136 -0.42804 -0.42257 -0.42228 -0.42135 -0.41424 -0.41010 -0.40808 -0.40252 -0.39488 -0.39094 -0.38429 -0.38355 -0.36932 -0.36616 -0.36287 -0.36215 -0.36109 -0.35807 -0.35066 -0.34457 -0.33405 -0.32879 -0.31926 -0.30927 -0.30449 -0.30053 -0.29933 -0.28753 -0.27495 -0.26436 -0.25790 -0.25346 -0.24243 -0.21501 -0.09001 -0.04449 -0.02420 -0.01868 -0.01326 -0.00662 -0.00316 -0.00106 0.02714 0.04131 0.04406 0.05373 0.05729 0.06792 0.07521 0.08686 0.09370 0.09402 0.09849 0.09892 0.10352 0.10494 0.11079 0.11110 0.11815 0.12383 0.12833 0.13592 0.13694 0.13843 0.14243 0.14324 0.14526 0.14807 0.15190 0.15275 0.15669 0.16046 0.16223 0.16364 0.16626 0.17047 0.17341 0.17580 0.17730 0.18034 0.18223 0.18449 0.18747 0.18901 0.19617 0.20151 0.20317 0.21324 0.21698 0.22287 0.22603 0.22907 0.23718 0.24699 0.24973 0.25312 0.26636 0.26844 0.27125 0.27848 0.28925 0.29803 0.30283 0.31353 0.31938 0.32611 0.33153 0.34374 0.34969 0.36486 0.36654 0.39726 0.40518 0.41049 0.42916 0.43479 0.45649 0.46801 0.47314 0.48122 0.48402 0.49659 0.50117 0.50199 0.50907 0.51499 0.52010 0.52937 0.53186 0.54388 0.54725 0.54826 0.55212 0.55827 0.56408 0.57062 0.57181 0.58141 0.58868 0.58927 0.59746 0.60187 0.60590 0.61034 0.61491 0.61702 0.62041 0.62415 0.62586 0.62963 0.63323 0.63855 0.64246 0.65121 0.65394 0.66420 0.67179 0.68271 0.68588 0.68963 0.69660 0.70002 0.70615 0.70756 0.72242 0.72578 0.73470 0.73573 0.74595 0.75491 0.75869 0.76904 0.77769 0.78466 0.78619 0.78835 0.79719 0.81376 0.81507 0.81832 0.82263 0.82651 0.82875 0.83224 0.83843 0.83955 0.84210 0.84304 0.84703 0.85420 0.86042 0.86181 0.86743 0.87313 0.87603 0.87696 0.88053 0.88308 0.89024 0.89190 0.89539 0.89995 0.90185 0.90920 0.91132 0.91485 0.92433 0.92569 0.93119 0.93616 0.93834 0.94025 0.94650 0.95092 0.95988 0.96625 0.97180 0.97913 0.98588 1.00115 1.00783 1.01682 1.01890 1.02365 1.02913 1.03333 1.03965 1.04744 1.04871 1.05621 1.06121 1.06995 1.08358 1.08606 1.09686 1.10317 1.10952 1.12286 1.13282 1.14153 1.14975 1.15536 1.15947 1.17052 1.18205 1.19348 1.20366 1.22502 1.23846 1.24524 1.25730 1.26744 1.27353 1.28893 1.30307 1.31983 1.33341 1.34442 1.34698 1.37160 1.37658 1.40206 1.40739 1.41661 1.42827 1.43934 1.44706 1.44875 1.45379 1.45594 1.46690 1.46929 1.47327 1.47441 1.48749 1.49763 1.50249 1.50472 1.50959 1.53542 1.54519 1.55573 1.55872 1.61364 1.63022 1.64813 1.65430 1.67403 1.68809 1.68942 1.70126 1.71806 1.72577 1.74869 1.76159 1.77744 1.78927 1.80084 1.80756 1.81229 1.82422 1.83064 1.83679 1.84687 1.85472 1.87993 1.88373 1.89037 1.89360 1.90440 1.91609 1.92231 1.93310 1.94629 1.95553 1.97316 1.97509 1.98114 1.98419 1.99241 1.99981 2.02130 2.03980 2.04833 2.06247 2.07675 2.07798 2.08446 2.08804 2.09515 2.10461 2.11384 2.12334 2.12926 2.13851 2.14293 2.15356 2.17046 2.18497 2.20258 2.21336 2.21456 2.21608 2.21872 2.22464 2.23954 2.24551 2.24824 2.24978 2.25579 2.26782 2.26977 2.27527 2.28221 2.28579 2.29207 2.29705 2.30127 2.30773 2.31199 2.31345 2.32660 2.33424 2.34031 2.36017 2.37417 2.37984 2.39996 2.41220 2.44073 2.46905 2.49015 2.51072 2.52866 2.56673 2.57895 2.58985 2.61185 2.61967 2.63316 2.64620 2.65948 2.66766 2.70203 2.71751 2.73102 2.73780 2.75025 2.75749 2.76989 2.78101 2.78814 2.80055 2.80730 2.82327 2.86586 2.88561 2.92501 2.97409 3.02367 3.12364 3.18368 3.39987 3.42461 43.65653 43.75031 43.97281 87.92599 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 C H C H C H H C H C C H H H C H H Au P C H H H C H H H C H H H 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 -0.038392 -0.136112 0.078528 0.095509 -0.198899 0.175255 -0.140017 0.144698 -0.361662 0.181605 0.165675 -0.224483 0.171228 0.299684 -0.529839 0.216194 0.202075 0.186880 -0.613358 0.200884 0.231194 -0.287736 0.636922 -0.656471 0.213218 0.197544 0.212270 -0.655123 0.214671 0.197473 0.213357 -0.655955 0.211643 0.197714 0.213296 -0.150761 0.144519 -0.208424 0.141849 0.367200 -0.662739 0.486627 -0.240241 -0.655000 0.182044 0.190740 0.192866 0.449752 -0.220610 0.183203 0.179855 0.168719 0.099399 -0.186057 -0.165433 -0.140993 0.149091 -0.145341 0.176310 -0.140037 0.147594 0.149375 0.147022 1.00000 -4.52305744e+00 -1.38561581e+00 9.21707938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4965 -3.5219 2.3427 12.2499 -14.9760 -161.5765 -181.3237 14.5419 4.1692 1.4762 104.3161 -42.2844 -62.0316 14.5419 4.1692 1.4762 -318.6114 14.5592 13.7591 0.2555 -77.6215 45.9355 59.3845 -11.8916 9.1881 12.2808 -7410.1918 -5279.4063 -1161.3729 1156.4083 56.0407 63.1936 135.2257 -104.8976 78.8032 -2713.6108 -2420.0204 -1125.0100 -61.8410 -24.7336 102.1566 0 -1563.1023611 3.936E-9 1.833E-6 77.5564328,-31.4374285,-46.1190043,10.8115107,3.0997191,1.0975167 C01 [X(C24H35Au1O2P1)] -3.4560175 -1.247209 0.9311661 -0.000000158 -0.000000421 0.000000343 0.000000596 -0.000000418 -0.000000041 0.000001246 -0.000000340 -0.000000962 0.000001441 -0.000000207 -0.000001448 0.000001478 -0.000000260 -0.000001582 0.000001293 -0.000000400 -0.000001240 0.000002495 0.000000236 -0.000002817 0.000002954 0.000000434 -0.000003556 0.000000945 -0.000000294 -0.000000948 0.000001242 -0.000001088 -0.000000746 0.000001079 0.000000175 -0.000001299 -0.000000039 0.000000007 -0.000000106 -0.000000124 -0.000000330 0.000000306 -0.000000475 0.000001142 -0.000000079 -0.000001306 0.000001449 0.000000523 -0.000001509 0.000000951 0.000001147 -0.000001245 0.000001291 0.000000626 -0.000001594 0.000002245 0.000000452 0.000000011 0.000001761 -0.000000899 -0.000000602 0.000002570 -0.000000890 0.000000379 0.000001561 -0.000001380 0.000000279 -0.000001561 0.000000541 0.000000128 -0.000002472 0.000001303 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Gaussian 09 GINC-KIMIK6008 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 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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 12 1 12 1 12 1 1 12 1 12 12 1 1 1 12 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 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 196.9666000 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 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 0 1 0 1 0 1 1 0 1 0 0 1 1 1 0 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 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 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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-TS2b-8cisoid.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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.3624 1.5548 1.4879 1.4827 2.088 1.4146 1.4072 1.5096 1.3961 1.0873 1.3953 1.0864 1.3964 1.3983 1.0993 1.0956 1.535 1.0944 1.5045 1.4941 1.3901 1.0973 1.0981 1.0919 1.0903 1.0887 1.3396 2.3492 1.8383 1.8385 1.8389 1.0939 1.0951 1.0939 1.0941 1.095 1.0938 1.0939 1.0951 1.094 1.0866 1.0881 1.3131 1.0121 1.4475 1.6061 1.0941 1.091 1.0923 0.9713 1.4393 1.0917 1.0947 1.0962 1.406 1.4082 1.3961 1.0871 1.3961 1.0859 1.398 1.0867 1.3976 1.0868 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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 120.5524 123.173 116.2721 119.4488 120.0092 120.3133 120.5932 121.4077 117.9988 118.4956 120.2269 121.2761 118.6466 121.5382 119.8146 120.4974 120.0743 119.4283 109.1523 110.7867 112.897 106.8983 106.6115 110.227 110.9743 108.2546 104.4861 108.2425 116.9575 107.5868 116.2863 123.6193 120.023 109.303 109.647 112.7016 106.0518 109.3297 109.5887 117.7317 118.9602 96.8833 115.6743 103.8008 97.1953 115.6929 113.828 113.5596 104.2553 104.1693 104.0702 109.4862 110.5483 109.3841 109.3848 108.6287 109.3783 109.2644 110.7016 109.3769 109.4549 108.5876 109.4214 109.3917 110.7603 109.1839 109.3831 108.5859 109.5008 119.8687 119.857 120.2725 120.9173 119.2009 119.8813 107.3364 110.497 109.0154 110.9836 107.0246 108.7539 110.0629 110.1671 109.786 111.6355 113.9914 108.9256 106.4247 110.5475 111.6214 109.1929 109.2697 109.7026 121.0918 120.8084 118.0997 120.9403 119.5898 119.4474 121.0087 118.8311 120.1586 120.2599 119.6643 120.0756 120.1478 119.676 120.1741 119.5201 120.2073 120.2699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 19 41 2 19 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 15 56 7 15 -1 -1 -1 -2 -2 -2 177.7375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4656 180.2279 178.6555 185.0445 174.337 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 2.1725 -172.3511 -177.2235 8.2529 30.4019 149.0522 -96.5024 -150.1619 -31.5116 82.9338 -125.7659 54.3713 54.8141 -125.0487 -19.5477 160.6383 154.959 -24.855 -177.6188 61.7477 -56.3423 8.9274 -111.7061 130.2039 1.0741 -178.4952 -179.1057 1.325 -0.5791 179.7022 179.6022 -0.1164 -86.1381 156.4125 32.2344 93.4264 -24.0229 -148.2011 -1.3958 178.8622 179.0472 -0.6949 -1.0452 179.4464 179.2395 -0.269 -179.1236 0.3827 0.9916 -179.502 -179.666 0.0743 0.2193 179.9596 -46.1136 -164.7712 73.5905 73.7314 -44.9262 -166.5646 -170.5983 70.7441 -50.8942 -88.6371 94.4407 148.2583 -28.6639 26.2782 -150.644 54.6691 -61.1881 176.4518 -128.291 115.8518 -6.5083 -166.5932 -18.3418 83.839 16.5941 164.8455 -92.9737 80.9005 -160.9587 -41.4337 76.7071 -158.8957 -40.7549 -59.4394 179.9875 59.4882 66.3492 -54.224 -174.7233 175.1845 54.6113 -65.888 -58.0307 -178.6445 60.7105 175.0128 54.399 -66.246 66.1045 -54.5092 -175.1542 -60.7138 178.6421 57.9864 66.006 -54.6381 -175.2937 174.9778 54.3337 -66.322 -129.7602 -4.6426 112.3488 -122.5336 -64.7718 55.3404 173.8845 52.9587 173.0709 -68.385 53.779 172.2371 -65.3605 179.1751 -62.3668 60.0356 178.3211 0.0584 -1.8124 179.9249 -178.6232 1.845 1.5099 -178.0219 0.9495 -178.8576 179.2147 -0.5925 -0.3403 -179.8206 179.1854 -0.295 0.2655 179.6704 -179.9281 -0.5232 -0.5661 -179.9706 178.9117 -0.4928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02960 0.00105 0.00121 0.00139 0.00159 0.00167 0.00187 0.00317 0.00349 0.00389 0.00533 0.00652 0.00710 0.00751 0.01121 0.01180 0.01216 0.01413 0.01570 0.01591 0.01646 0.01733 0.01763 0.01778 0.01822 0.01894 0.01910 0.02009 0.02230 0.02248 0.02319 0.02351 0.02437 0.02510 0.02588 0.02608 0.02674 0.02713 0.02760 0.02789 0.02834 0.02875 0.03061 0.03397 0.03450 0.03494 0.03981 0.03988 0.04020 0.04057 0.04107 0.04212 0.04220 0.04323 0.04471 0.04767 0.05016 0.05320 0.05487 0.05785 0.05929 0.06461 0.06546 0.06577 0.06654 0.06686 0.06729 0.06894 0.07246 0.08135 0.08302 0.08481 0.09007 0.09346 0.09586 0.09775 0.09993 0.10159 0.11114 0.11177 0.11368 0.11398 0.11559 0.11632 0.11743 0.11916 0.12124 0.12441 0.12504 0.12534 0.12609 0.12772 0.12813 0.12999 0.13184 0.13599 0.13663 0.13752 0.13964 0.14318 0.14477 0.15147 0.15214 0.16245 0.16459 0.17009 0.17750 0.18586 0.18609 0.18718 0.19208 0.19222 0.19244 0.19298 0.19377 0.19397 0.19464 0.19519 0.20467 0.20914 0.21370 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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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.57454 2.93816 2.81174 2.80190 3.94584 2.67328 2.65923 2.85269 2.63822 2.05461 2.63678 2.05302 2.63890 2.64242 2.07745 2.07033 2.90067 2.06821 2.84303 2.82343 2.62693 2.07351 2.07516 2.06347 2.06031 2.05736 2.53141 4.43928 3.47390 3.47432 3.47503 2.06715 2.06940 2.06721 2.06748 2.06932 2.06696 2.06720 2.06940 2.06727 2.05331 2.05616 2.48131 1.91253 2.73540 3.03516 2.06751 2.06160 2.06415 1.83546 2.71997 2.06305 2.06863 2.07155 2.65695 2.66115 2.63816 2.05430 2.63828 2.05196 2.64192 2.05350 2.64109 2.05376 2.05302 2.10404 2.14977 2.02933 2.08477 2.09455 2.09987 2.10475 2.11897 2.05947 2.06814 2.09836 2.11667 2.07077 2.12124 2.09116 2.10308 2.09569 2.08442 1.90507 1.93359 1.97042 1.86573 1.86072 1.92382 1.93687 1.88940 1.82363 1.88919 2.04129 1.87774 2.02958 2.15756 2.09480 1.90770 1.91370 1.96701 1.85095 1.90816 1.91268 2.05481 2.07625 1.69093 2.01890 1.81167 1.69638 2.01922 1.98667 1.98199 1.81960 1.81810 1.81637 1.91089 1.92943 1.90911 1.90913 1.89593 1.90901 1.90702 1.93211 1.90899 1.91035 1.89521 1.90976 1.90924 1.93313 1.90562 1.90910 1.89518 1.91115 2.09210 2.09190 2.09915 2.11040 2.08045 2.09232 1.87337 1.92854 1.90268 1.93703 1.86793 1.89811 1.92096 1.92278 1.91613 1.94841 1.98953 1.90111 1.85746 1.92942 1.94816 1.90578 1.90712 1.91467 2.11345 2.10850 2.06123 2.11081 2.08724 2.08475 2.11200 2.07399 2.09716 2.09893 2.08854 2.09571 2.09698 2.08874 2.09743 2.08602 2.09801 2.09911 3.10210 3.01009 3.14557 3.11813 3.22964 3.04276 0.03792 -3.00810 -3.09313 0.14404 0.53061 2.60145 -1.68429 -2.62082 -0.54998 1.44747 -2.19503 0.94896 0.95669 -2.18251 -0.34117 2.80367 2.70455 -0.43380 -3.10003 1.07770 -0.98336 0.15581 -1.94964 2.27249 0.01875 -3.11533 -3.12599 0.02313 -0.01011 3.13640 3.13465 -0.00203 -1.50339 2.72991 0.56260 1.63060 -0.41928 -2.58660 -0.02436 3.12173 3.12496 -0.01213 -0.01824 3.13193 3.12832 -0.00469 -3.12630 0.00668 0.01731 -3.13290 -3.13576 0.00130 0.00383 3.14089 -0.80483 -2.87580 1.28440 1.28686 -0.78411 -2.90710 -2.97750 1.23472 -0.88827 -1.54701 1.64830 2.58760 -0.50028 0.45864 -2.62923 0.95416 -1.06793 3.07967 -2.23910 2.02200 -0.11359 -2.90760 -0.32012 1.46327 0.28962 2.87710 -1.62270 1.41198 -2.80926 -0.72316 1.33879 -2.77325 -0.71131 -1.03741 3.14137 1.03826 1.15801 -0.94639 -3.04950 3.05754 0.95315 -1.14996 -1.01283 -3.11793 1.05960 3.05455 0.94944 -1.15621 1.15374 -0.95137 -3.05702 -1.05966 3.11789 1.01205 1.15202 -0.95361 -3.05945 3.05394 0.94830 -1.15754 -2.26474 -0.08103 1.96086 -2.13861 -1.13048 0.96587 3.03485 0.92430 3.02065 -1.19355 0.93862 3.00610 -1.14076 3.12719 -1.08851 1.04782 3.11229 0.00102 -0.03163 3.14028 -3.11756 0.03220 0.02635 -3.10707 0.01657 -3.12165 3.12789 -0.01034 -0.00594 -3.13846 3.12737 -0.00515 0.00463 3.13584 -3.14034 -0.00913 -0.00988 -3.14108 3.12260 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000023 0.000005 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.526909e-12 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 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 19 19 19 22 23 23 23 24 24 24 28 28 28 32 32 32 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 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 19 16 17 18 20 21 40 23 24 28 32 25 26 27 29 30 31 33 34 35 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 1.3624 1.5548 1.4879 1.4827 2.088 1.4146 1.4072 1.5096 1.3961 1.0873 1.3953 1.0864 1.3964 1.3983 1.0993 1.0956 1.535 1.0944 1.5045 1.4941 1.3901 1.0973 1.0981 1.0919 1.0903 1.0887 1.3396 2.3492 1.8383 1.8385 1.8389 1.0939 1.0951 1.0939 1.0941 1.095 1.0938 1.0939 1.0951 1.094 1.0866 1.0881 1.3131 1.0121 1.4475 1.6061 1.0941 1.091 1.0923 0.9713 1.4393 1.0917 1.0947 1.0962 1.406 1.4082 1.3961 1.0871 1.3961 1.0859 1.398 1.0867 1.3976 1.0868 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 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 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 5 5 5 7 7 7 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 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 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 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 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 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 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 63 120.5524 123.173 116.2721 119.4488 120.0092 120.3133 120.5932 121.4077 117.9988 118.4956 120.2269 121.2761 118.6466 121.5382 119.8146 120.4974 120.0743 119.4283 109.1523 110.7867 112.897 106.8983 106.6115 110.227 110.9743 108.2546 104.4861 108.2425 116.9575 107.5868 116.2863 123.6193 120.023 109.303 109.647 112.7016 106.0518 109.3297 109.5887 117.7317 118.9602 96.8833 115.6743 103.8008 97.1953 115.6929 113.828 113.5596 104.2553 104.1693 104.0702 109.4862 110.5483 109.3841 109.3848 108.6287 109.3783 109.2644 110.7016 109.3769 109.4549 108.5876 109.4214 109.3917 110.7603 109.1839 109.3831 108.5859 109.5008 119.8687 119.857 120.2725 120.9173 119.2009 119.8813 107.3364 110.497 109.0154 110.9836 107.0246 108.7539 110.0629 110.1671 109.786 111.6355 113.9914 108.9256 106.4247 110.5475 111.6214 109.1929 109.2697 109.7026 121.0918 120.8084 118.0997 120.9403 119.5898 119.4474 121.0087 118.8311 120.1586 120.2599 119.6643 120.0756 120.1478 119.676 120.1741 119.5201 120.2073 120.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 19 41 2 19 22 40 42 22 40 23 41 44 23 41 56 7 15 56 7 -1 -1 -1 -2 -2 177.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4656 180.2279 178.6555 185.0445 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 14 14 20 20 21 21 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 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 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 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 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 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 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 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 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 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 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 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 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 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 2.1725 -172.3511 -177.2235 8.2529 30.4019 149.0522 -96.5024 -150.1619 -31.5116 82.9338 -125.7659 54.3713 54.8141 -125.0487 -19.5477 160.6383 154.959 -24.855 -177.6188 61.7477 -56.3423 8.9274 -111.7061 130.2039 1.0741 -178.4952 -179.1057 1.325 -0.5791 179.7022 179.6022 -0.1164 -86.1381 156.4125 32.2344 93.4264 -24.0229 -148.2011 -1.3958 178.8622 179.0472 -0.6949 -1.0452 179.4464 179.2395 -0.269 -179.1236 0.3827 0.9916 -179.502 -179.666 0.0743 0.2193 179.9596 -46.1136 -164.7712 73.5905 73.7314 -44.9262 -166.5646 -170.5983 70.7441 -50.8942 -88.6371 94.4407 148.2583 -28.6639 26.2782 -150.644 54.6691 -61.1881 176.4518 -128.291 115.8518 -6.5083 -166.5932 -18.3418 83.839 16.5941 164.8455 -92.9737 80.9005 -160.9587 -41.4337 76.7071 -158.8957 -40.7549 -59.4394 179.9875 59.4882 66.3492 -54.224 -174.7233 175.1845 54.6113 -65.888 -58.0307 -178.6445 60.7105 175.0128 54.399 -66.246 66.1045 -54.5092 -175.1542 -60.7138 178.6421 57.9864 66.006 -54.6381 -175.2937 174.9778 54.3337 -66.322 -129.7602 -4.6426 112.3488 -122.5336 -64.7718 55.3404 173.8845 52.9587 173.0709 -68.385 53.779 172.2371 -65.3605 179.1751 -62.3668 60.0356 178.3211 0.0584 -1.8124 179.9249 -178.6232 1.845 1.5099 -178.0219 0.9495 -178.8576 179.2147 -0.5925 -0.3403 -179.8206 179.1854 -0.295 0.2655 179.6704 -179.9281 -0.5232 -0.5661 -179.9706 178.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0752358043 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2060270 0.0757787 0.0599861 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= 496 496 500 500 500 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1563.10236107825 -1563.10236108 1 1.465002205088e+03 -9.726416207049e+03 3.632769800612e+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= 980000000 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= 5.00D+02 1.11D+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= 4.39D+01 7.99D-01. 189 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 4.48D-01 8.97D-02. 189 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.52D-03 3.46D-03. 189 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 2.23D-06 1.68D-04. 125 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 2.25D-09 3.15D-06. 12 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.75D-12 1.09D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.18D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 1088 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.603 -44.128 518.886 37.532 17.842 325.757 523.565 -49.669 598.436 56.358 33.835 418.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23660.900S Tue Oct 4 16:56:01 2022 -10.24603 -10.22093 -10.20545 -10.20518 -10.20470 -10.20069 -10.19884 -10.19842 -10.19790 -10.19508 -10.19490 -10.19479 -10.19467 -10.19455 -10.19436 -10.19391 -10.19373 -10.19292 -10.19186 -10.19033 -10.18942 -10.18830 -6.59639 -4.75803 -4.75802 -4.75531 -4.15768 -2.34483 -2.32543 -2.32453 -1.07884 -1.05616 -0.89055 -0.86455 -0.85759 -0.81181 -0.79038 -0.78214 -0.76449 -0.75378 -0.74132 -0.73353 -0.71957 -0.71584 -0.71335 -0.71301 -0.71297 -0.65862 -0.63161 -0.61374 -0.60107 -0.59093 -0.57688 -0.56926 -0.56406 -0.54088 -0.53461 -0.52089 -0.51377 -0.50386 -0.50098 -0.48706 -0.47429 -0.46801 -0.46487 -0.46361 -0.46179 -0.45907 -0.45520 -0.45416 -0.44835 -0.44801 -0.44094 -0.43508 -0.43136 -0.42804 -0.42257 -0.42228 -0.42135 -0.41424 -0.41010 -0.40808 -0.40252 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1.28893 1.30307 1.31983 1.33341 1.34442 1.34698 1.37160 1.37658 1.40206 1.40739 1.41661 1.42827 1.43934 1.44706 1.44875 1.45379 1.45594 1.46690 1.46929 1.47327 1.47441 1.48749 1.49763 1.50249 1.50472 1.50959 1.53542 1.54519 1.55573 1.55872 1.61364 1.63022 1.64813 1.65430 1.67403 1.68809 1.68942 1.70126 1.71806 1.72577 1.74869 1.76159 1.77744 1.78927 1.80084 1.80756 1.81229 1.82422 1.83064 1.83679 1.84687 1.85472 1.87993 1.88373 1.89037 1.89360 1.90440 1.91609 1.92231 1.93310 1.94629 1.95553 1.97316 1.97509 1.98114 1.98419 1.99241 1.99981 2.02130 2.03980 2.04833 2.06247 2.07675 2.07798 2.08446 2.08804 2.09515 2.10461 2.11384 2.12334 2.12926 2.13851 2.14293 2.15356 2.17046 2.18497 2.20258 2.21336 2.21456 2.21608 2.21872 2.22464 2.23954 2.24551 2.24824 2.24978 2.25579 2.26782 2.26977 2.27527 2.28221 2.28579 2.29207 2.29705 2.30127 2.30773 2.31199 2.31345 2.32660 2.33424 2.34031 2.36017 2.37417 2.37984 2.39996 2.41220 2.44073 2.46905 2.49015 2.51072 2.52866 2.56673 2.57895 2.58985 2.61185 2.61967 2.63316 2.64620 2.65948 2.66766 2.70203 2.71751 2.73102 2.73780 2.75025 2.75749 2.76989 2.78101 2.78814 2.80055 2.80730 2.82327 2.86586 2.88561 2.92501 2.97409 3.02367 3.12364 3.18368 3.39987 3.42461 43.65653 43.75031 43.97281 87.92599 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 C H C H C H H C H C C H H H C H H Au P C H H H C H H H C H H H 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 -0.038393 -0.136111 0.078528 0.095508 -0.198899 0.175255 -0.140017 0.144698 -0.361662 0.181605 0.165675 -0.224483 0.171228 0.299684 -0.529840 0.216194 0.202075 0.186880 -0.613357 0.200884 0.231194 -0.287736 0.636922 -0.656470 0.213218 0.197544 0.212270 -0.655124 0.214671 0.197473 0.213357 -0.655956 0.211643 0.197714 0.213296 -0.150761 0.144519 -0.208424 0.141849 0.367200 -0.662739 0.486627 -0.240241 -0.655000 0.182044 0.190740 0.192866 0.449752 -0.220610 0.183203 0.179855 0.168719 0.099399 -0.186057 -0.165434 -0.140993 0.149091 -0.145341 0.176310 -0.140037 0.147594 0.149375 0.147022 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 14 15 19 22 23 24 28 32 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C Au P C C C C C O C O C C C C C C C -0.038393 -0.136111 0.078528 0.095508 -0.023643 0.004682 -0.014382 -0.053255 0.299684 0.075309 -0.181280 -0.287736 0.636922 -0.033438 -0.029623 -0.033304 -0.006242 -0.066575 0.191089 0.325409 -0.205249 0.311168 0.099399 -0.036967 0.010877 0.006601 0.004034 0.006985 1.00000 -4.52305487e+00 -1.38561282e+00 9.21709091e-01 4.91602792e+02 -4.41277796e+01 5.18885980e+02 3.75324129e+01 1.78422283e+01 3.25756761e+02 -1069.3963 -6.2738 -0.0012 -0.0008 -0.0002 4.6446 9.1036 17.8611 21.0422 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 -1069.3962 17.6422 20.7463 25.3405 32.2901 32.6693 38.4152 49.3967 56.2819 62.9158 69.4897 70.8545 81.2456 97.2850 100.5553 112.1575 116.7963 127.0017 134.9782 145.5672 155.5688 160.0121 161.8671 173.2391 175.9440 186.3955 189.6848 203.4910 206.8461 209.2119 217.1247 240.3973 246.1760 249.5602 263.6683 290.8258 319.3356 325.8075 337.1173 345.6272 380.5659 421.4551 440.3371 457.1000 468.2195 470.7374 512.8895 517.2987 553.9787 556.6769 585.6664 604.4018 630.9037 657.3056 661.0385 666.6219 692.0877 717.7293 721.0064 737.4853 739.9480 741.9749 773.7260 781.9079 786.8370 816.4032 818.7970 856.0645 861.5875 879.6386 881.1068 889.8747 921.9309 936.7996 944.5586 957.7842 964.9654 979.5247 983.6007 985.1415 986.7698 992.7690 994.7191 999.8409 1001.8027 1012.4373 1014.1702 1026.8175 1045.0920 1058.6806 1060.2419 1067.0439 1074.0167 1097.3266 1113.2394 1122.5604 1143.6607 1155.2852 1182.6669 1189.3145 1196.5199 1197.9171 1216.6013 1223.5582 1230.2167 1239.1622 1267.9765 1272.6001 1283.0421 1312.5288 1318.9681 1329.7068 1337.1491 1348.8390 1351.2575 1364.4176 1368.9922 1379.5438 1387.3521 1410.0653 1422.2796 1433.8452 1449.9346 1474.4589 1478.8167 1479.4357 1483.2328 1484.8758 1486.2344 1490.8451 1495.7778 1496.6299 1496.8525 1499.5067 1505.4131 1511.7162 1519.5795 1521.6575 1524.8492 1528.7510 1531.8924 1535.7938 1576.3502 1583.0958 1611.4319 1622.7332 1627.0194 1650.5957 1652.4961 2992.2870 3028.4903 3044.5163 3057.8882 3059.0367 3059.6662 3061.3779 3078.4009 3082.0823 3094.7101 3100.2977 3125.0451 3126.2830 3144.9622 3145.6118 3146.7496 3152.8690 3153.4001 3155.2505 3157.3026 3158.5937 3166.5209 3175.4639 3179.9137 3182.0542 3182.5432 3187.9671 3196.2208 3198.3607 3206.7779 3211.6517 3215.2291 3216.6097 3745.0680 1.1535 4.8988 4.5775 4.2620 3.2693 3.7879 4.6650 4.9016 5.2111 3.7442 3.6660 3.5600 3.3649 3.7737 2.3393 2.9301 2.7875 1.3767 2.9134 2.1979 3.0208 3.1958 3.0170 2.7711 1.8254 1.1598 3.0667 1.0872 1.1388 2.0011 1.7943 2.7214 3.4852 2.8623 4.3669 3.4903 3.5334 4.3827 3.8039 2.9184 4.2922 3.0301 3.7212 1.3166 1.9953 3.3964 4.6262 3.9940 4.5603 4.2451 5.4912 2.9344 5.8536 4.6503 4.7408 4.1141 3.7145 1.6927 1.2377 4.1259 4.0565 2.6482 3.9060 2.1453 1.6196 3.2902 1.1615 4.6699 1.2422 1.2633 1.2412 1.4157 2.7432 1.7182 1.1907 1.6539 1.7054 1.3478 4.5656 1.4038 1.3908 1.2720 1.4914 2.1587 1.2742 2.8308 3.1838 3.4101 2.2668 1.9887 1.4819 1.7517 2.1453 1.9383 1.6675 1.1075 1.8474 1.1551 1.2495 1.2490 1.1014 1.1008 1.1525 2.4959 1.4035 2.7021 2.3426 1.7468 1.4543 1.6822 1.1391 3.5798 4.1477 1.2125 1.2105 1.6459 1.2009 1.8098 1.4221 1.3196 1.3198 1.3393 1.1812 1.0535 1.0486 1.0485 2.1491 1.0516 1.0489 2.0029 1.0885 1.1539 1.0475 1.1610 1.1405 1.0982 1.0572 1.0777 2.1401 1.0508 1.0391 2.1866 1.0902 6.1169 2.5365 5.5815 5.3510 5.5273 5.5628 1.0648 1.0683 1.0394 1.0355 1.0329 1.0329 1.0328 1.0352 1.0836 1.0954 1.0966 1.1058 1.0574 1.1047 1.1042 1.1047 1.1040 1.1040 1.1033 1.1079 1.1026 1.1044 1.0880 1.0894 1.0864 1.1064 1.0871 1.0912 1.0913 1.0935 1.0972 1.0978 1.1126 1.0663 0.7772 0.0009 0.0012 0.0016 0.0020 0.0024 0.0041 0.0070 0.0097 0.0087 0.0104 0.0105 0.0131 0.0210 0.0139 0.0217 0.0224 0.0131 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