Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 30-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 99 100 476 (5D, 7F) def2SVP 132 132 C1[X(C20H20BIN3O)] C1[X(C20H20BIN3O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 435.94896999999986 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.21,-2.1471,.5015;-2.6238,-3.2561,.7827;-.8173,.435,-.1503;-.139,2.809,.3774;-1.4937,2.4988,-1.49;-.1682,4.1838,.2105;.4155,2.3341,1.182;-1.5597,3.8643,-1.7113;-1.9572,1.7755,-2.1585;-.8905,4.7269,-.8471;.3814,4.8135,.9101;-2.1304,4.2367,-2.562;-.9247,5.8072,-1.0015;-.798,1.9806,-.4592;-1.9404,-1.7715,-.919;-2.022,-1.1125,1.5599;-1.427,.1373,1.2961;-1.3795,-.5305,-1.2876;-2.4725,-1.4004,2.851;-2.348,-.4354,3.8393;-1.7798,.7895,3.483;-1.3333,1.066,2.2648;-2.9171,-2.3792,3.0437;-2.6872,-.6143,4.8609;-1.6824,1.5865,4.2294;-1.567,-1.0923,-3.5225;-2.0779,-2.3614,-3.2426;-2.2767,-2.696,-1.912;-1.2275,-.2128,-2.5893;-2.6927,-3.6591,-1.6086;-1.4268,-.7744,-4.5623;-2.3234,-3.0526,-4.0504;1.4892,-.2265,.0067;4.0143,-.7495,.1698;4.2547,-1.5801,-1.0619;5.3197,-1.8841,-1.1108;3.6503,-2.4999,-1.06;4.0285,-1.0219,-1.9831;4.6484,.6152,.158;4.3203,1.2255,1.0135;5.7511,.522,.2222;4.418,1.165,-.7674;4.1117,-1.4921,1.4751;3.7864,-.8723,2.3245;3.5074,-2.4119,1.4694;5.1632,-1.7882,1.6641; /usr/local/CompChem/Gaussian/g16/g16 Output=17_TS_tBuI.log chk=17_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2166 1.4939 1.492 1.5763 1.5977 1.5943 2.4046 1.3852 1.0864 1.3493 1.3849 1.0885 1.3472 1.3911 1.0899 1.3923 1.09 1.0918 1.4109 1.3978 1.4091 1.3974 1.3452 1.3485 1.3869 1.0921 1.3965 1.0912 1.3266 1.0964 1.3964 1.3265 1.0963 1.3863 1.0912 1.0921 2.5839 1.5049 1.5049 1.5049 1.1086 1.1006 1.1006 1.1009 1.1085 1.1008 1.1007 1.1006 1.1086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.6869 120.728 118.5232 111.3949 117.277 105.7128 113.4815 104.8142 102.6046 122.2651 121.624 116.1104 122.4645 121.7392 115.7355 119.3389 119.0376 121.6227 119.2606 119.108 121.6305 118.6597 120.6633 120.6748 119.1088 121.3819 119.3748 122.7738 117.7618 119.4614 122.3727 118.1618 119.4603 119.7282 119.782 120.46 119.1095 120.4116 120.2808 119.0816 118.6154 122.3019 117.712 121.6778 120.6081 123.648 120.0065 116.3454 119.5978 123.7266 120.0287 116.2446 117.657 120.6386 121.6978 119.1891 118.5299 122.2805 119.6025 102.4838 103.1628 102.5848 115.2647 115.2918 115.2768 109.9318 111.8454 111.8579 107.3632 107.4354 108.2047 111.7795 110.0282 111.8003 107.3423 108.3001 107.3897 111.865 111.8616 109.9426 108.1915 107.4104 107.3654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 3 3 33 33 34 34 11 11 -1 -2 175.8407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1835 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 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -175.7884 4.8477 7.0531 -172.3108 173.8133 -7.0207 -9.0294 170.1366 57.4194 -118.3364 -169.4625 14.7816 -55.8771 128.367 154.6395 -27.337 19.6596 -162.3169 -91.502 86.5214 -153.6025 31.4972 -21.42 163.6798 91.0871 -83.8131 -110.0585 9.5679 129.2564 132.8056 -107.568 12.1205 13.0615 132.6879 -107.6236 179.5331 -0.1286 -0.1998 -179.8615 -175.2894 0.5529 4.9622 -179.1956 -177.0565 2.6078 -0.0155 179.6487 175.3009 -0.4439 -7.4705 176.7847 -0.2606 -179.7305 179.392 -0.0779 0.3643 179.8341 -179.2911 0.1787 8.8695 -176.2234 -171.777 3.1301 178.009 -1.7333 -1.3768 178.881 -5.1271 176.8631 175.7174 -2.2925 -177.8664 1.7642 1.3247 -179.0448 -176.5876 1.4212 172.5816 -2.2587 0.4051 179.8835 -179.2112 0.2672 -1.3422 178.7317 179.1736 -0.7525 0.4168 -179.6546 2.0708 -178.8484 -177.9085 1.1724 -0.3664 179.6136 -1.0964 178.6358 179.8331 -0.4347 -179.5526 -60.3844 61.1809 69.2003 -171.6315 -50.0662 -68.9774 50.1908 171.756 60.9604 -179.876 -60.6397 171.8058 -69.0306 50.2057 -50.01 69.1535 -171.6102 -61.2779 60.2869 179.4752 -171.7931 -50.2283 68.96 50.0342 171.599 -69.2127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 503 A 476 A 832 503 2561.0810154432 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04062 0.00007 0.00224 0.00272 0.00292 0.00338 0.00435 0.00807 0.01052 0.01278 0.01597 0.01655 0.01738 0.01776 0.01813 0.01909 0.02033 0.02095 0.02174 0.02258 0.02338 0.02354 0.02416 0.02507 0.02571 0.02767 0.02802 0.02859 0.02942 0.02952 0.03026 0.03134 0.03208 0.03397 0.03448 0.03666 0.03975 0.03980 0.04274 0.04280 0.04353 0.04404 0.04512 0.04521 0.04561 0.04949 0.05946 0.07391 0.09879 0.10311 0.10515 0.10738 0.10842 0.11047 0.11592 0.11598 0.11719 0.11892 0.11904 0.12078 0.12347 0.12898 0.13095 0.13226 0.13340 0.13762 0.13840 0.13868 0.14055 0.14445 0.15714 0.16172 0.16265 0.18311 0.18900 0.19212 0.19700 0.20450 0.20536 0.20859 0.21131 0.22011 0.22157 0.22330 0.22842 0.23315 0.26468 0.27636 0.29270 0.29506 0.30846 0.31006 0.31579 0.31986 0.32695 0.32714 0.33795 0.34274 0.34457 0.34494 0.34544 0.34604 0.34816 0.34983 0.35361 0.35929 0.36523 0.36667 0.36693 0.36765 0.36857 0.37071 0.37155 0.37552 0.38406 0.40330 0.42592 0.42850 0.45111 0.45558 0.46396 0.46760 0.48181 0.48549 0.51100 0.52603 0.52943 0.53131 0.56164 0.57197 0.57299 0.86858 7.297495941e-13 -1.27679783e-07 Linear search 1 2 3 0.01054323 0.00006663 0.00000000 0.00003783 0.00000018 0.00000018 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 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 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 2.30239 2.81673 2.81391 2.93257 2.98942 2.98750 4.96914 2.61434 2.05247 2.55986 2.61549 2.06099 2.55612 2.63070 2.05988 2.63123 2.06008 2.06309 2.67294 2.64122 2.66990 2.64108 2.54949 2.55421 2.61920 2.06363 2.64029 2.06194 2.50333 2.07207 2.63961 2.50320 2.07174 2.61868 2.06184 2.06357 4.82617 2.84863 2.84871 2.84855 2.09373 2.07845 2.07837 2.07847 2.09377 2.07837 2.07875 2.07877 2.09356 2.10684 2.10743 2.06825 2.02935 2.09664 1.75551 2.01036 1.74946 1.71741 2.13607 2.12358 2.02335 2.14560 2.12486 2.01114 2.08725 2.07408 2.12183 2.08623 2.07494 2.12199 2.06691 2.10775 2.10847 2.08850 2.11739 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00010 0.00011 0.00010 0.00015 0.00016 0.00016 0.00014 0.00015 0.00015 -0.00027 -0.00027 -0.00027 -0.00021 -0.00022 -0.00022 -0.00020 -0.00020 -0.00020 -0.00024 -0.00024 -0.00026 -0.00035 -0.00035 -0.00037 -0.00036 -0.00036 -0.00038 2.30239 2.81673 2.81391 2.93256 2.98942 2.98750 4.96915 2.61434 2.05247 2.55986 2.61549 2.06099 2.55612 2.63070 2.05988 2.63123 2.06008 2.06309 2.67294 2.64122 2.66990 2.64108 2.54949 2.55421 2.61920 2.06363 2.64029 2.06194 2.50334 2.07207 2.63961 2.50320 2.07173 2.61868 2.06184 2.06357 4.82621 2.84861 2.84871 2.84855 2.09373 2.07845 2.07837 2.07847 2.09377 2.07837 2.07875 2.07878 2.09356 2.10684 2.10743 2.06825 2.02936 2.09664 1.75552 2.01035 1.74945 1.71739 2.13607 2.12358 2.02335 2.14561 2.12486 2.01113 2.08725 2.07408 2.12182 2.08623 2.07494 2.12199 2.06691 2.10775 2.10847 2.08851 2.11738 2.07730 2.14590 2.05067 2.08659 2.14055 2.05619 2.08642 2.08340 2.10532 2.09434 2.07398 2.11652 2.09036 2.08164 2.06677 2.13477 2.05223 2.12491 2.10603 2.15915 2.09422 2.02981 2.09213 2.15929 2.09515 2.02874 2.05134 2.10643 2.12531 2.08358 2.06514 2.13446 2.09399 1.80666 1.80759 1.81434 2.00003 2.00004 1.99985 1.90872 1.95282 1.95260 1.87812 1.87744 1.89116 1.95283 1.90866 1.95235 1.87815 1.89152 1.87735 1.95173 1.95139 1.90998 1.89295 1.87760 1.87726 3.03657 3.14539 -3.08682 0.06233 0.09358 -3.04046 3.04733 -0.10071 -0.13308 3.00207 0.77704 -2.36226 -2.94686 0.19702 -1.09201 2.05187 2.85418 -0.30437 0.26603 -2.89252 -1.55635 1.56829 -2.86681 0.34814 -0.30153 2.91342 1.54052 -1.52772 2.40878 -1.75843 0.32653 0.33708 2.45305 -1.74517 -1.73033 0.38564 2.47060 -3.13163 0.01878 -0.01110 3.13930 -3.11552 0.02383 0.00629 -3.13754 -3.07429 0.06080 0.00395 3.13904 3.11909 -0.02023 -0.08127 3.06259 -0.00541 -3.13632 3.12712 -0.00378 0.00886 3.13976 -3.12604 0.00486 0.12994 -3.08388 -3.01935 0.05001 3.11369 -0.02466 -0.02062 3.12422 -0.05571 3.10272 3.09243 -0.03232 -3.11454 0.02228 0.02082 -3.12555 -3.10633 0.01821 3.02954 -0.03802 0.00352 3.13959 -3.13311 0.00297 -0.01859 3.12520 3.12846 -0.01093 0.00753 -3.13618 0.03244 -3.12452 -3.10772 0.01850 -0.00348 3.13674 -0.01878 3.11944 3.13837 -0.00660 3.13596 -1.06809 1.05780 1.18040 -3.02365 -0.89776 -1.18365 0.89549 3.02138 1.06784 -3.13619 -1.05834 3.02285 -1.18118 0.89667 -0.89619 1.18295 -3.02238 -1.06308 1.06346 3.14146 -3.02210 -0.89556 1.18244 0.89695 3.02349 -1.18169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.053915 0.010545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.383706e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2184 1.4905 1.4891 1.5518 1.5819 1.5809 2.6296 1.3835 1.0861 1.3546 1.3841 1.0906 1.3526 1.3921 1.09 1.3924 1.0901 1.0917 1.4145 1.3977 1.4128 1.3976 1.3491 1.3516 1.386 1.092 1.3972 1.0911 1.3247 1.0965 1.3968 1.3246 1.0963 1.3857 1.0911 1.092 2.5539 1.5074 1.5075 1.5074 1.108 1.0999 1.0998 1.0999 1.108 1.0998 1.1 1.1 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.713 120.7471 118.502 116.2732 120.1284 100.5834 115.1852 100.2367 98.4001 122.388 121.6723 115.9295 122.9339 121.7456 115.2297 119.5904 118.836 121.5716 119.5324 118.8854 121.5811 118.425 120.7654 120.8067 119.662 121.3174 119.0204 122.9511 117.4945 119.5529 122.6448 117.8111 119.5431 119.3703 120.6258 119.9968 118.8306 121.2676 119.7687 119.2692 118.4171 122.3131 117.5841 121.7487 120.6665 123.7102 119.9899 116.2998 119.8704 123.7183 120.0433 116.2383 117.5331 120.6895 121.7714 119.3802 118.3242 122.2954 119.9766 103.5089 103.5725 103.9547 114.5938 114.5928 114.5825 109.3614 111.8877 111.8774 107.608 107.5689 108.3554 111.8894 109.3586 111.8606 107.61 108.3762 107.5647 111.8256 111.8063 109.4342 108.4579 107.5777 107.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 3 33 34 11 -1 173.9742 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 -176.8638 3.5695 5.3586 -174.2081 174.5997 -5.769 -7.6235 172.0079 44.5232 -135.3451 -168.8415 11.2902 -62.5657 117.566 163.5273 -17.4434 15.2383 -165.7323 -89.1779 89.8514 -164.252 19.9515 -17.2737 166.9298 88.2689 -87.5276 138.8466 -99.913 19.5314 20.1479 141.3883 -99.1673 -98.3088 22.9317 142.376 -179.4286 1.076 -0.6358 179.8688 -178.5059 1.3655 0.3606 -179.768 -176.142 3.485 0.2266 179.8536 178.7102 -1.159 -4.6588 175.4721 -0.31 -179.6978 179.1712 -0.2165 0.5077 179.8951 -179.1089 0.2785 7.4459 -176.6932 -172.9959 2.865 178.4014 -1.4128 -1.1807 179.0051 -3.1902 177.7742 177.1845 -1.851 -178.4508 1.2757 1.1924 -179.0811 -177.9806 1.0427 173.5792 -2.1784 0.2012 179.8852 -179.5142 0.1698 -1.0644 179.0616 179.248 -0.626 0.4315 -179.6902 1.8589 -179.0222 -178.0595 1.0595 -0.199 179.7222 -1.0762 178.7303 179.8149 -0.3785 179.6718 -61.2031 60.6018 67.6232 -173.2516 -51.4468 -67.8263 51.2988 173.1037 61.1982 -179.675 -60.6227 173.2089 -67.6643 51.3879 -51.3369 67.7899 -173.1578 -60.8964 60.9453 180.0074 -173.1336 -51.2918 67.7702 51.4118 173.2535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0370336069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.4148,-1.9791,.2723;-2.8809,-3.0955,.417;-.9797,.6273,-.0741;.0403,2.7639,.7734;-1.0529,2.8514,-1.2856;.3269,4.1159,.712;.3386,2.1436,1.6136;-.7903,4.2054,-1.4013;-1.5391,2.2724,-2.0717;-.0939,4.8585,-.3878;.8872,4.5722,1.5281;-1.1311,4.7337,-2.2919;.126,5.9255,-.4584;-.6543,2.1388,-.2073;-2.1497,-1.4356,-1.0901;-2.1442,-1.1086,1.4497;-1.5031,.1456,1.3389;-1.5507,-.1736,-1.3118;-2.5551,-1.5639,2.7055;-2.3476,-.7635,3.8178;-1.7333,.4754,3.6178;-1.3248,.9111,2.4354;-3.0352,-2.5426,2.7719;-2.6539,-1.078,4.8167;-1.564,1.1468,4.468;-1.7753,-.464,-3.6;-2.3285,-1.7397,-3.467;-2.5262,-2.2215,-2.1829;-1.401,.2858,-2.5741;-2.9718,-3.1993,-1.9887;-1.6306,-.0296,-4.5961;-2.6051,-2.3213,-4.3477;1.4456,-.3883,-.0452;3.8857,-1.1338,.0663;3.8775,-2.2089,1.1229;4.903,-2.6097,1.2471;3.5511,-1.8218,2.0993;3.2237,-3.0493,.8474;4.1688,-1.628,-1.3295;4.0466,-.8322,-2.0789;5.2161,-1.985,-1.3873;3.5158,-2.4685,-1.6066;4.6312,.1185,.4513;4.5074,.9148,-.2975;4.3039,.5049,1.4279;5.7137,-.1051,.5261; 0.1754193 0.1488449 0.1348620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 46 MxSgA2= 46. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 498 498 498 499 MxSgAt= 46 MxSgA2= 46. 1 0.7774 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 13856 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 7.49D-14 1.00D-09 XBig12= 2.80D-01 9.22D-02. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.49D-14 1.00D-09 XBig12= 2.70D-02 2.86D-02. 135 vectors produced by pass 2 Test12= 7.49D-14 1.00D-09 XBig12= 7.59D-04 5.24D-03. 135 vectors produced by pass 3 Test12= 7.49D-14 1.00D-09 XBig12= 1.84D-05 7.47D-04. 135 vectors produced by pass 4 Test12= 7.49D-14 1.00D-09 XBig12= 4.24D-07 9.23D-05. 135 vectors produced by pass 5 Test12= 7.49D-14 1.00D-09 XBig12= 5.74D-09 9.35D-06. 135 vectors produced by pass 6 Test12= 7.49D-14 1.00D-09 XBig12= 7.18D-11 1.58D-06. 95 vectors produced by pass 7 Test12= 7.49D-14 1.00D-09 XBig12= 7.90D-13 1.24D-07. 29 vectors produced by pass 8 Test12= 7.49D-14 1.00D-09 XBig12= 7.15D-15 6.06D-09. 4 vectors produced by pass 9 Test12= 7.49D-14 1.00D-09 XBig12= 5.08D-15 2.57D-09. 3 vectors produced by pass 10 Test12= 7.49D-14 1.00D-09 XBig12= 8.98D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1076 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 321.489 22.010 352.805 10.536 2.581 337.744 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00474 0.01068 0.06510 0.00541 0.00722 -0.00341 -0.00037 -0.00277 -0.00031 0.00447 0.00016 0.00018 -0.00036 -0.01569 0.00552 0.00531 -0.01659 -0.01340 -0.00473 0.00564 -0.00542 0.00680 0.00023 -0.00044 0.00026 -0.00516 0.00555 -0.00468 0.00688 0.00025 0.00025 -0.00044 0.00029 0.26645 -0.02461 0.01553 0.00289 0.00283 -0.02564 0.00272 0.01489 0.00276 -0.02453 0.00283 0.00290 0.01556 -5.32574 -6.47257 93.37456 6.08147 8.12105 -3.83285 -1.63652 -3.10938 -1.39914 5.02378 0.71654 0.81440 -1.61229 -5.06930 6.20562 5.97068 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7997 0.8119 0.8143 0.8169 0.8175 0.8174 0.8175 0.8165 0.8177 0.8202 0.8165 0.8146 0.8174 0.8191 0.8184 0.8152 0.8164 0.8181 0.8179 0.8173 0.8165 0.8173 0.8173 0.8175 0.8171 0.8177 0.8175 0.8173 0.8172 0.8173 0.8173 0.8174 0.8173 0.8173 0.8173 0.8175 0.8173 0.8180 0.8173 0.8180 0.8174 0.8171 0.8173 0.8173 0.8173 open 1 0 1 -1335.20755030232 -1335.20854706463 -0.000996762310 -1335.20860059657 -0.000053531947 -1335.20985162612 -0.001251029544 -1335.20986472614 -0.000013100021 -1335.20986507660 -0.000000350460 -1335.20986534367 -0.000000267070 -1335.20986536138 -0.000000017715 -1335.20986536360 -0.000000002215 -1335.20986536444 -0.000000000842 -1335.20986536484 -0.000000000402 -1335.20986536508 -0.000000000233 -1335.20986536512 -0.000000000045 -1335.20986536518 -0.000000000060 -1335.20986536519 -0.000000000006 -1335.20986536521 -0.000000000022 -1335.20986537 16 0.8173 1.139766087941e+03 -8.138958855418e+03 3.113540735601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572345582 LenY= 1572092070 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8173 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00960 0.02329 0.06531 0.01371 0.01480 -0.00911 -0.00095 -0.00851 -0.00090 0.01254 0.00044 0.00045 -0.00101 -0.03210 0.01097 0.01045 -0.02965 -0.02519 -0.00949 0.01111 -0.01027 0.01363 0.00044 -0.00088 0.00049 -0.01016 0.01129 -0.00965 0.01426 0.00048 0.00049 -0.00089 0.00026 0.20755 -0.01789 0.01176 0.00205 0.00211 -0.01794 0.00205 0.01176 0.00210 -0.01898 0.00196 0.00194 0.01108 -10.79211 -14.11674 93.67524 15.41728 16.63348 -10.23614 -4.26315 -9.56701 -4.03865 14.09806 1.96250 2.01708 -4.52124 -10.37189 12.33146 11.74881 -33.32822 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2.20675 2.22396 2.22665 2.26110 2.26227 2.26644 2.27577 2.28322 2.29480 2.29805 2.29895 2.30101 2.33766 2.36235 2.36813 2.37036 2.38204 2.38945 2.39574 2.41073 2.43697 2.45409 2.45958 2.46699 2.46839 2.46948 2.48158 2.49245 2.49921 2.51069 2.51900 2.52508 2.53245 2.53696 2.54504 2.58848 2.60677 2.63840 2.63993 2.66475 2.66732 2.67856 2.68192 2.68997 2.69811 2.70924 2.72595 2.72846 2.72936 2.76106 2.77245 2.77618 2.79989 2.80514 2.81356 2.82126 2.82621 2.83524 2.83939 2.86745 2.86881 2.91179 2.92021 2.95403 2.97478 2.97528 2.97689 2.98704 2.98824 3.02573 3.02673 3.03275 3.03641 3.05733 3.07281 3.08146 3.10533 3.11527 3.15266 3.15396 3.17892 3.19028 3.20848 3.22794 3.23656 3.25055 3.37469 3.41333 3.48460 3.49799 3.67832 3.72968 3.76057 3.76891 19.00281 19.06446 19.75004 56.72179 2-A. 4.76465213e-01 2.37535767e+00 -1.79884092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2111 6.0376 -0.4572 6.1748 -170.5794 -151.9392 -155.6915 -5.0417 4.3868 0.2813 -11.1761 7.4642 3.7119 -5.0417 4.3868 0.2813 133.1898 135.9611 5.6147 51.9866 -11.2012 -3.1145 -16.4932 -16.9055 -27.0345 5.9725 -5607.8019 -3804.5025 -3168.0362 -100.5003 0.9770 -64.3321 -44.6356 -18.1497 17.5114 -1736.4713 -1460.1727 -1225.9134 6.0676 85.6990 69.8989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1335.2098654 0.81732 0. 0.751881 6.071E-9 6.981E-7 -6.8985184,4.833071,2.0654474,-2.590529,5.8217331,-0.4977581 C01 [X(C20H20B1I1N3O1)] 0.212843 2.0254503 -1.3243679 0.000000031 0.000000044 -0.000000024 -0.000000058 0.000000135 -0.000000065 -0.000000445 0.000000290 -0.000000496 0.000000204 -0.000001131 0.000001432 0.000001247 -0.000000594 -0.000000422 0.000000076 0.000000142 0.000000081 0.000000402 0.000000628 -0.000001651 0.000000099 -0.000000186 -0.000000334 -0.000000139 -0.000000337 0.000000107 -0.000000046 -0.000000217 -0.000000020 0.000000072 -0.000000078 -0.000000191 0.000000211 -0.000000152 -0.000000175 0.000000122 -0.000000104 -0.000000163 -0.000001023 0.000000970 0.000000244 -0.000000002 -0.000000048 -0.000000258 0.000000002 0.000000193 0.000000009 -0.000000460 -0.000000101 0.000000873 0.000000620 -0.000000526 0.000000735 -0.000000159 0.000000022 -0.000000033 -0.000000250 -0.000000098 0.000000001 -0.000000053 0.000000186 -0.000000616 -0.000000747 -0.000000013 -0.000000592 -0.000000167 0.000000040 -0.000000124 -0.000000266 0.000000119 -0.000000135 -0.000000266 0.000000142 -0.000000177 0.000000111 -0.000000048 -0.000000076 0.000000071 -0.000000129 0.000000049 0.000000034 -0.000000046 -0.000000113 -0.000000051 0.000000644 -0.000000355 0.000000076 0.000000009 0.000000049 0.000000220 -0.000000118 -0.000000013 0.000000164 -0.000000095 0.000000001 0.000000527 0.000000876 -0.000001507 0.000000650 0.000003000 0.000002698 -0.000000318 0.000000964 -0.000000717 -0.000000039 0.000000146 0.000000367 -0.000000344 -0.000000789 -0.000000364 0.000000786 0.000000438 -0.000000765 -0.000001558 -0.000003566 0.000001805 -0.000000806 -0.000000394 -0.000000498 0.000000202 0.000000010 0.000000394 0.000001733 0.000000461 -0.000000043 -0.000000018 0.000000325 0.000001008 -0.000000005 -0.000001269 -0.000000344 -0.000000102 0.000000153 -0.000000375 -0.000000335 0.000000103 0.000000792 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.1924,-1.7394,1.479;-2.5287,-2.6771,2.1806;-1.0637,.4665,-.204;-.2173,2.8052,-.5753;-1.45,1.8343,-2.3016;-.0781,3.9785,-1.2949;.2,2.6799,.4196;-1.3385,2.982,-3.0671;-1.925,.9226,-2.6657;-.6472,4.0798,-2.5613;.4853,4.8015,-.8549;-1.7918,3,-4.0583;-.5451,4.9949,-3.1479;-.9074,1.7477,-1.0656;-2.0779,-1.897,.0012;-1.9353,-.3982,2.0727;-1.4375,.6869,1.3172;-1.6302,-.8603,-.8506;-2.2109,-.223,3.4316;-2.0135,1.0219,4.008;-1.5467,2.0495,3.1844;-1.2665,1.8919,1.8993;-2.5806,-1.0781,4.0014;-2.2172,1.2044,5.0643;-1.3913,3.0539,3.5959;-1.9769,-2.2201,-2.6949;-2.3839,-3.3082,-1.9194;-2.4432,-3.1299,-.5465;-1.6146,-1.0509,-2.1886;-2.7702,-3.9213,.1311;-1.9458,-2.3058,-3.7874;-2.657,-4.2549,-2.3881;1.4508,-.2653,.0339;3.9573,-.7199,.2157;4.1326,-1.159,1.6471;5.2002,-1.3899,1.8323;3.8341,-.3733,2.3565;3.5529,-2.0664,1.8713;4.1956,-1.8022,-.8062;3.9408,-1.4692,-1.8231;5.2681,-2.0802,-.8034;3.6167,-2.7104,-.5835;4.5923,.6064,-.1158;4.3359,.9399,-1.1322;4.2931,1.3916,.5942;5.6947,.5107,-.0632; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 132 C1[X(C20H20BIN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.1924,-1.7394,1.479;-2.5287,-2.6771,2.1806;-1.0637,.4665,-.204;-.2173,2.8052,-.5753;-1.45,1.8343,-2.3016;-.0781,3.9785,-1.2949;.2,2.6799,.4196;-1.3385,2.982,-3.0671;-1.925,.9226,-2.6657;-.6472,4.0798,-2.5613;.4853,4.8015,-.8549;-1.7918,3,-4.0583;-.5451,4.9949,-3.1479;-.9074,1.7477,-1.0656;-2.0779,-1.897,.0012;-1.9353,-.3982,2.0727;-1.4375,.6869,1.3172;-1.6302,-.8603,-.8506;-2.2109,-.223,3.4316;-2.0135,1.0219,4.008;-1.5467,2.0495,3.1844;-1.2665,1.8919,1.8993;-2.5806,-1.0781,4.0014;-2.2172,1.2044,5.0643;-1.3913,3.0539,3.5959;-1.9769,-2.2201,-2.6949;-2.3839,-3.3082,-1.9194;-2.4432,-3.1299,-.5465;-1.6146,-1.0509,-2.1886;-2.7702,-3.9213,.1311;-1.9458,-2.3058,-3.7874;-2.657,-4.2549,-2.3881;1.4508,-.2653,.0339;3.9573,-.7199,.2157;4.1326,-1.159,1.6471;5.2002,-1.3899,1.8323;3.8341,-.3733,2.3565;3.5529,-2.0664,1.8713;4.1956,-1.8022,-.8062;3.9408,-1.4692,-1.8231;5.2681,-2.0802,-.8034;3.6167,-2.7104,-.5835;4.5923,.6064,-.1158;4.3359,.9399,-1.1322;4.2931,1.3916,.5942;5.6947,.5107,-.0632; coments Redundant internal coordinates found in file. (old form). 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_tBuI.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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2184 1.4905 1.4891 1.5518 1.5819 1.5809 2.6296 1.3835 1.0861 1.3546 1.3841 1.0906 1.3526 1.3921 1.09 1.3924 1.0901 1.0917 1.4145 1.3977 1.4128 1.3976 1.3491 1.3516 1.386 1.092 1.3972 1.0911 1.3247 1.0965 1.3968 1.3246 1.0963 1.3857 1.0911 1.092 2.5539 1.5074 1.5075 1.5074 1.108 1.0999 1.0998 1.0999 1.108 1.0998 1.1 1.1 1.1079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.713 120.7471 118.502 116.2732 120.1284 100.5834 115.1852 100.2367 98.4001 122.388 121.6723 115.9295 122.9339 121.7456 115.2297 119.5904 118.836 121.5716 119.5324 118.8854 121.5811 118.425 120.7654 120.8067 119.662 121.3174 119.0204 122.9511 117.4945 119.5529 122.6448 117.8111 119.5431 119.3703 120.6258 119.9968 118.8306 121.2676 119.7687 119.2692 118.4171 122.3131 117.5841 121.7487 120.6665 123.7102 119.9899 116.2998 119.8704 123.7183 120.0433 116.2383 117.5331 120.6895 121.7714 119.3802 118.3242 122.2954 119.9766 103.5089 103.5725 103.9547 114.5938 114.5928 114.5825 109.3614 111.8877 111.8774 107.608 107.5689 108.3554 111.8894 109.3586 111.8606 107.61 108.3762 107.5647 111.8256 111.8063 109.4342 108.4579 107.5777 107.56 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 3 3 33 33 34 34 11 11 -1 -2 173.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2251 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 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -176.8638 3.5695 5.3586 -174.2081 174.5997 -5.769 -7.6235 172.0079 44.5232 -135.3451 -168.8415 11.2902 -62.5657 117.566 163.5273 -17.4434 15.2383 -165.7323 -89.1779 89.8514 -164.252 19.9515 -17.2737 166.9298 88.2689 -87.5276 138.8466 -99.913 19.5314 20.1479 141.3883 -99.1673 -98.3088 22.9317 142.376 -179.4286 1.076 -0.6358 179.8688 -178.5059 1.3655 0.3606 -179.768 -176.142 3.485 0.2266 179.8536 178.7102 -1.159 -4.6588 175.4721 -0.31 -179.6978 179.1712 -0.2165 0.5077 179.8951 -179.1089 0.2785 7.4459 -176.6932 -172.9959 2.865 178.4014 -1.4128 -1.1807 179.0051 -3.1902 177.7742 177.1845 -1.851 -178.4508 1.2757 1.1924 -179.0811 -177.9806 1.0427 173.5792 -2.1784 0.2012 179.8852 -179.5142 0.1698 -1.0644 179.0616 179.248 -0.626 0.4315 -179.6902 1.8589 -179.0222 -178.0595 1.0595 -0.199 179.7222 -1.0762 178.7303 179.8149 -0.3785 179.6718 -61.2031 60.6018 67.6232 -173.2516 -51.4468 -67.8263 51.2988 173.1037 61.1982 -179.675 -60.6227 173.2089 -67.6643 51.3879 -51.3369 67.7899 -173.1578 -60.8964 60.9453 -179.9926 -173.1336 -51.2918 67.7702 51.4118 173.2535 -67.6844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04446 0.00019 0.00246 0.00272 0.00319 0.00323 0.00344 0.00777 0.01043 0.01253 0.01486 0.01622 0.01665 0.01736 0.01788 0.01852 0.01926 0.02026 0.02039 0.02083 0.02203 0.02217 0.02350 0.02379 0.02488 0.02523 0.02695 0.02788 0.02809 0.02926 0.02937 0.02984 0.03104 0.03394 0.03729 0.03920 0.03956 0.03964 0.04071 0.04273 0.04276 0.04345 0.04429 0.04506 0.04549 0.04556 0.04805 0.06127 0.09411 0.09785 0.10668 0.10727 0.10824 0.10887 0.11606 0.11663 0.11701 0.11987 0.11998 0.12072 0.12277 0.12400 0.12979 0.13256 0.13266 0.13927 0.14002 0.14034 0.14082 0.14582 0.15539 0.16029 0.16121 0.18386 0.18917 0.19173 0.19894 0.20467 0.20650 0.21004 0.21231 0.22002 0.22208 0.22520 0.23000 0.23199 0.26544 0.27583 0.29480 0.29810 0.30607 0.30630 0.32313 0.32754 0.32776 0.33823 0.33909 0.34457 0.34620 0.34662 0.34674 0.34727 0.34848 0.34967 0.35349 0.36060 0.36566 0.36671 0.36682 0.36744 0.36910 0.37043 0.37123 0.37188 0.38650 0.40884 0.42750 0.43635 0.45129 0.45308 0.46796 0.47056 0.48128 0.50275 0.50792 0.52370 0.52643 0.54801 0.55437 0.57387 0.57933 0.85699 R37 R7 D10 D22 D16 1 -0.73389 0.55905 -0.09019 -0.08921 0.08317 D21 D9 D17 D23 D15 Angle between quadratic step and forces= 69.34 degrees. 1 2 3 0.00362880 0.00000787 0.00000000 0.00000447 0.00000003 0.00000003 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 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 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 2.30239 2.81673 2.81391 2.93257 2.98942 2.98750 4.96914 2.61434 2.05247 2.55986 2.61549 2.06099 2.55612 2.63070 2.05988 2.63123 2.06008 2.06309 2.67294 2.64122 2.66990 2.64108 2.54949 2.55421 2.61920 2.06363 2.64029 2.06194 2.50333 2.07207 2.63961 2.50320 2.07174 2.61868 2.06184 2.06357 4.82617 2.84863 2.84871 2.84855 2.09373 2.07845 2.07837 2.07847 2.09377 2.07837 2.07875 2.07877 2.09356 2.10684 2.10743 2.06825 2.02935 2.09664 1.75551 2.01036 1.74946 1.71741 2.13607 2.12358 2.02335 2.14560 2.12486 2.01114 2.08725 2.07408 2.12183 2.08623 2.07494 2.12199 2.06691 2.10775 2.10847 2.08850 2.11739 2.07730 2.14590 2.05067 2.08659 2.14056 2.05619 2.08642 2.08340 2.10532 2.09434 2.07399 2.11652 2.09036 2.08164 2.06677 2.13477 2.05223 2.12491 2.10603 2.15915 2.09422 2.02981 2.09213 2.15929 2.09515 2.02874 2.05134 2.10643 2.12531 2.08358 2.06515 2.13446 2.09399 1.80657 1.80768 1.81435 2.00004 2.00002 1.99984 1.90872 1.95281 1.95263 1.87811 1.87743 1.89116 1.95284 1.90867 1.95234 1.87815 1.89152 1.87736 1.95172 1.95139 1.90999 1.89295 1.87759 1.87728 3.03642 3.14552 -3.08685 0.06230 0.09353 -3.04051 3.04734 -0.10069 -0.13306 3.00210 0.77708 -2.36222 -2.94684 0.19705 -1.09198 2.05191 2.85409 -0.30444 0.26596 -2.89257 -1.55645 1.56820 -2.86674 0.34822 -0.30148 2.91347 1.54058 -1.52764 2.42333 -1.74381 0.34089 0.35165 2.46769 -1.73080 -1.71581 0.40023 2.48493 -3.13162 0.01878 -0.01110 3.13930 -3.11552 0.02383 0.00629 -3.13754 -3.07426 0.06082 0.00396 3.13904 3.11908 -0.02023 -0.08131 3.06257 -0.00541 -3.13632 3.12713 -0.00378 0.00886 3.13976 -3.12604 0.00486 0.12995 -3.08388 -3.01935 0.05000 3.11369 -0.02466 -0.02061 3.12423 -0.05568 3.10275 3.09245 -0.03231 -3.11455 0.02227 0.02081 -3.12555 -3.10635 0.01820 3.02953 -0.03802 0.00351 3.13959 -3.13311 0.00296 -0.01858 3.12521 3.12847 -0.01093 0.00753 -3.13619 0.03244 -3.12453 -3.10772 0.01849 -0.00347 3.13674 -0.01878 3.11943 3.13836 -0.00661 3.13586 -1.06820 1.05770 1.18025 -3.02381 -0.89792 -1.18379 0.89533 3.02123 1.06811 -3.13592 -1.05807 3.02307 -1.18097 0.89689 -0.89600 1.18316 -3.02217 -1.06284 1.06370 -3.14146 -3.02175 -0.89521 1.18281 0.89730 3.02384 -1.18132 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00016 -0.00013 0.00006 0.00006 0.00009 0.00009 -0.00005 -0.00006 -0.00007 -0.00009 0.00007 0.00009 0.00006 0.00009 0.00005 0.00007 0.00011 0.00012 0.00011 0.00012 0.00013 0.00014 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00499 -0.00506 -0.00492 -0.00499 -0.00506 -0.00493 -0.00495 -0.00502 -0.00489 -0.00006 -0.00005 -0.00000 0.00000 0.00004 0.00001 0.00009 0.00006 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 0.00007 0.00006 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 2.30239 2.81673 2.81392 2.93255 2.98941 2.98749 4.96919 2.61434 2.05246 2.55986 2.61549 2.06099 2.55612 2.63070 2.05988 2.63123 2.06008 2.06309 2.67294 2.64122 2.66990 2.64107 2.54949 2.55421 2.61920 2.06363 2.64029 2.06194 2.50334 2.07207 2.63961 2.50320 2.07173 2.61868 2.06184 2.06357 4.82617 2.84862 2.84871 2.84855 2.09373 2.07845 2.07837 2.07847 2.09377 2.07837 2.07875 2.07877 2.09356 2.10684 2.10744 2.06825 2.02934 2.09665 1.75553 2.01036 1.74947 1.71738 2.13606 2.12358 2.02337 2.14561 2.12486 2.01114 2.08724 2.07408 2.12182 2.08623 2.07494 2.12199 2.06691 2.10775 2.10847 2.08850 2.11738 2.07730 2.14590 2.05067 2.08659 2.14055 2.05620 2.08642 2.08340 2.10532 2.09435 2.07398 2.11652 2.09037 2.08164 2.06677 2.13477 2.05223 2.12491 2.10603 2.15915 2.09422 2.02981 2.09212 2.15929 2.09515 2.02874 2.05134 2.10643 2.12531 2.08357 2.06515 2.13446 2.09398 1.80660 1.80764 1.81435 2.00003 2.00002 1.99986 1.90872 1.95282 1.95261 1.87812 1.87743 1.89116 1.95284 1.90866 1.95234 1.87815 1.89152 1.87735 1.95172 1.95139 1.90999 1.89295 1.87759 1.87727 3.03658 3.14539 -3.08679 0.06236 0.09361 -3.04042 3.04729 -0.10075 -0.13313 3.00202 0.77715 -2.36213 -2.94678 0.19714 -1.09193 2.05199 2.85420 -0.30433 0.26607 -2.89246 -1.55632 1.56835 -2.86682 0.34813 -0.30158 2.91337 1.54049 -1.52775 2.41834 -1.74887 0.33596 0.34665 2.46263 -1.73572 -1.72077 0.39521 2.48004 -3.13168 0.01873 -0.01110 3.13931 -3.11548 0.02385 0.00638 -3.13748 -3.07427 0.06081 0.00395 3.13904 3.11905 -0.02024 -0.08133 3.06256 -0.00542 -3.13632 3.12711 -0.00379 0.00887 3.13977 -3.12603 0.00486 0.12996 -3.08387 -3.01935 0.05001 3.11368 -0.02466 -0.02061 3.12423 -0.05570 3.10271 3.09244 -0.03233 -3.11453 0.02229 0.02083 -3.12555 -3.10635 0.01821 3.02953 -0.03802 0.00351 3.13959 -3.13311 0.00296 -0.01859 3.12520 3.12846 -0.01093 0.00754 -3.13618 0.03244 -3.12453 -3.10772 0.01849 -0.00348 3.13674 -0.01878 3.11943 3.13837 -0.00661 3.13592 -1.06813 1.05776 1.18034 -3.02371 -0.89782 -1.18371 0.89542 3.02131 1.06801 -3.13603 -1.05817 3.02297 -1.18106 0.89679 -0.89609 1.18307 -3.02227 -1.06294 1.06361 -3.14156 -3.02188 -0.89534 1.18267 0.89717 3.02372 -1.18145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.018361 0.003629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252819e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2184 1.4905 1.4891 1.5518 1.5819 1.5809 2.6296 1.3835 1.0861 1.3546 1.3841 1.0906 1.3526 1.3921 1.09 1.3924 1.0901 1.0917 1.4145 1.3977 1.4128 1.3976 1.3491 1.3516 1.386 1.092 1.3972 1.0911 1.3247 1.0965 1.3968 1.3246 1.0963 1.3857 1.0911 1.092 2.5539 1.5074 1.5075 1.5074 1.108 1.0999 1.0998 1.0999 1.108 1.0998 1.1 1.1 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.713 120.7471 118.502 116.2732 120.1284 100.5834 115.1852 100.2367 98.4001 122.388 121.6723 115.9295 122.9339 121.7456 115.2297 119.5904 118.836 121.5716 119.5324 118.8854 121.5811 118.425 120.7654 120.8067 119.662 121.3174 119.0204 122.9511 117.4945 119.5529 122.6448 117.8111 119.5431 119.3703 120.6258 119.9968 118.8306 121.2676 119.7687 119.2692 118.4171 122.3131 117.5841 121.7487 120.6665 123.7102 119.9899 116.2998 119.8704 123.7183 120.0433 116.2383 117.5331 120.6895 121.7714 119.3802 118.3242 122.2954 119.9766 103.5089 103.5725 103.9547 114.5938 114.5928 114.5825 109.3614 111.8877 111.8774 107.608 107.5689 108.3554 111.8894 109.3586 111.8606 107.61 108.3762 107.5647 111.8256 111.8063 109.4342 108.4579 107.5777 107.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 3 33 34 11 -1 173.9742 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 -176.8638 3.5695 5.3586 -174.2081 174.5997 -5.769 -7.6235 172.0079 44.5232 -135.3451 -168.8415 11.2902 -62.5657 117.566 163.5273 -17.4434 15.2383 -165.7323 -89.1779 89.8514 -164.252 19.9515 -17.2737 166.9298 88.2689 -87.5276 138.8466 -99.913 19.5314 20.1479 141.3883 -99.1673 -98.3088 22.9317 142.376 -179.4286 1.076 -0.6358 179.8688 -178.5059 1.3655 0.3606 -179.768 -176.142 3.485 0.2266 179.8536 178.7102 -1.159 -4.6588 175.4721 -0.31 -179.6978 179.1712 -0.2165 0.5077 179.8951 -179.1089 0.2785 7.4459 -176.6932 -172.9959 2.865 178.4014 -1.4128 -1.1807 179.0051 -3.1902 177.7742 177.1845 -1.851 -178.4508 1.2757 1.1924 -179.0811 -177.9806 1.0427 173.5792 -2.1784 0.2012 179.8852 -179.5142 0.1698 -1.0644 179.0616 179.248 -0.626 0.4315 -179.6902 1.8589 -179.0222 -178.0595 1.0595 -0.199 179.7222 -1.0762 178.7303 179.8149 -0.3785 179.6718 -61.2031 60.6018 67.6232 -173.2516 -51.4468 -67.8263 51.2988 173.1037 61.1982 -179.675 -60.6227 173.2089 -67.6643 51.3879 -51.3369 67.7899 -173.1578 -60.8964 60.9453 -179.9926 -173.1336 -51.2918 67.7702 51.4118 173.2535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 476 A 476 832 503 100 99 2550.4791427974 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369762872 0.000000 1.218373 0.000000 2.995449 4.208862 0.000000 5.364233 6.556887 2.514733 0.000000 5.255096 6.450282 2.533768 2.332899 0.000000 6.697760 7.898187 3.807346 1.383450 2.737361 0.000000 5.135844 6.264546 2.623998 1.086120 3.292828 2.168713 0.000000 6.609718 7.808954 3.821049 2.738129 1.384058 2.392080 3.822985 0.000000 4.933234 6.067003 2.647593 3.290979 1.090630 3.824780 4.138042 2.178630 0.000000 7.250915 8.466474 4.334342 2.398730 2.398791 1.392106 3.400524 1.392387 3.407608 0.000000 7.443140 8.615481 4.649186 2.134661 3.826492 1.090043 2.491310 3.395573 4.912641 2.171434 0.000000 7.299662 8.467353 4.669521 3.827359 2.135824 3.395682 4.911395 1.090147 2.504559 2.171873 4.323427 0.000000 8.335081 9.549176 5.426051 3.394219 3.394768 2.164418 4.317588 2.165105 4.326724 1.091740 2.521285 2.522449 0.000000 4.504046 5.722311 1.551847 1.354622 1.352638 2.391007 2.073967 2.390666 2.068026 2.782754 3.362934 3.362570 3.874494 0.000000 1.490550 2.358224 2.580044 5.089667 4.429425 6.340395 5.129533 5.810837 3.884056 6.658497 7.222995 6.367281 7.730757 3.973888 0.000000 1.489059 2.357281 2.586697 4.497287 4.935002 5.826328 4.094843 6.180571 4.919058 6.571631 6.439492 7.011264 7.633706 3.938347 2.560722 0.000000 2.546206 3.640392 1.581931 3.091546 3.796385 4.416543 2.731182 4.949675 4.019574 5.213394 5.034346 5.862791 6.268383 2.661594 2.969548 1.412850 0.000000 2.552638 3.646336 1.580918 3.938038 3.065783 5.101062 4.182881 4.445402 2.561332 5.319578 6.044073 5.021751 6.382705 2.714847 1.414459 2.975243 2.670263 0.000000 2.472345 2.772835 3.874181 5.403660 6.138485 6.673923 4.828211 7.298339 6.210581 7.541503 7.133613 8.164681 8.561026 5.080107 3.819308 1.397598 2.428309 4.368111 0.000000 3.748724 4.157843 4.353385 5.235738 6.386600 6.372432 4.530474 7.372529 6.675056 7.373832 6.646537 8.308273 8.315515 5.243251 4.957638 2.401768 2.772077 5.224521 1.386021 0.000000 4.204948 4.930806 3.771084 4.058800 5.491110 5.093346 3.330566 6.324091 5.969714 6.159939 5.293225 7.308960 7.055284 4.308436 5.097998 2.716362 2.314131 4.975487 2.380457 1.397180 0.000000 3.771025 4.748463 2.548949 2.838778 4.205327 3.996160 2.227390 5.085127 4.713054 5.006776 4.372633 6.082537 5.968547 2.990076 4.314699 2.392120 1.349132 3.907557 2.777147 2.400288 1.324708 0.000000 2.636362 2.423811 4.729934 6.450667 7.034764 7.738370 5.889294 8.245617 6.991615 8.568019 8.219007 9.067061 9.598791 6.038127 4.113917 2.144392 3.409789 4.948961 1.092028 2.175253 3.393862 3.868640 0.000000 4.639066 4.845481 5.443398 6.194139 7.432498 7.260241 5.439995 8.369665 7.740679 8.299588 7.435014 9.307379 9.198068 6.291788 5.939043 3.405535 3.862189 6.292330 2.168680 1.091129 2.167439 3.375449 2.543912 0.000000 5.300879 6.011763 4.608894 4.340407 6.022582 5.147754 3.572286 6.663560 6.635920 6.286298 5.136655 7.664868 7.068412 4.865197 6.156647 3.812312 3.285951 5.928714 3.381852 2.164701 1.096490 2.060164 4.318834 2.501823 0.000000 4.207032 4.927831 3.775706 5.730846 4.107365 6.632365 6.200768 5.254339 3.143220 6.440088 7.664845 5.398391 7.369631 4.420602 2.717321 5.103984 4.983828 2.317480 6.448026 7.445868 7.278819 6.206455 6.819735 8.484689 8.229969 0.000000 3.747944 4.150790 4.351300 6.623819 5.240620 7.668349 6.928624 6.479007 4.320578 7.616531 8.667885 6.687278 8.592597 5.335862 2.402957 4.960436 5.228039 2.775382 6.179141 7.349945 7.446853 6.547728 6.329923 8.316466 8.478265 1.396823 0.000000 2.469575 2.765684 3.867044 6.338825 5.358184 7.528826 6.455533 6.702926 4.602408 7.698372 8.460319 7.094575 8.739707 5.139928 1.397673 3.818322 4.364911 2.429888 4.932425 6.177806 6.445885 5.708309 4.991149 7.093481 7.516986 2.379275 1.385747 0.000000 3.776182 4.750778 2.558197 4.407339 2.892070 5.334263 4.900481 4.136677 2.053869 5.234373 6.359077 4.465060 6.214134 3.097292 2.392914 4.322894 3.916884 1.351629 5.712061 6.546270 6.203760 5.048993 6.264975 7.619321 7.096468 1.324637 2.400000 2.775883 0.000000 2.628958 2.409725 4.719898 7.229301 6.386590 8.466923 7.244477 7.741743 5.656863 8.704871 9.362554 8.149454 9.757178 6.086057 2.143416 4.108385 4.941536 3.410746 4.988360 6.327622 6.816957 6.259516 4.806141 7.135482 7.909516 3.392630 2.174794 1.091994 3.867319 0.000000 5.302545 6.007872 4.615630 6.279141 4.426475 7.013792 6.867387 5.371079 3.417714 6.630636 8.063636 5.314923 7.461287 4.991701 3.812950 6.162751 5.938993 3.288462 7.518134 8.476248 8.230100 7.100772 7.910472 9.526162 9.140418 1.096315 2.164805 3.380887 2.059281 4.317942 0.000000 4.636580 4.835122 5.440608 7.686602 6.208317 8.696868 8.008623 7.387363 5.236361 8.575390 9.707854 7.494838 9.518250 6.390733 3.406484 5.940786 6.295859 3.865432 7.093930 8.316789 8.487140 7.622254 7.136041 9.248520 9.530434 2.167319 1.091080 2.168626 3.375261 2.543681 2.502653 0.000000 4.187368 5.124559 2.629554 3.547009 4.275175 4.702470 3.222957 5.285897 4.482690 5.478745 5.233932 6.158129 6.463503 3.289643 3.887808 3.954779 3.300844 3.260130 4.995413 5.426943 4.926365 3.939160 5.714361 6.396826 5.637646 4.797539 5.270596 4.868841 3.866937 5.585063 5.504771 6.217448 0.000000 6.360317 7.054004 5.176281 5.520766 6.488424 6.375101 5.071219 7.247494 6.752905 7.207707 6.609583 8.072026 8.015275 5.603193 6.152663 6.186674 5.682934 5.690027 6.973891 7.284587 6.839323 6.078149 7.563311 8.083064 7.367174 6.777700 7.174162 6.881516 6.077564 7.450901 7.306638 7.938833 2.553898 0.000000 6.353732 6.852834 5.750653 6.290869 7.464398 7.264976 5.631077 8.324899 7.721882 8.246385 7.422279 9.216711 9.096349 6.419404 6.467113 6.130219 5.877209 6.287820 6.655835 6.935722 6.701631 6.206585 7.114503 7.588329 7.215301 7.569981 7.733234 7.206712 6.910479 7.587966 8.233819 8.483238 3.254741 1.507429 0.000000 7.409296 7.843106 6.843238 7.262579 8.468226 8.152378 6.600112 9.266772 8.737805 9.133209 8.233200 10.142018 9.928646 7.452902 7.522082 7.208184 6.974079 7.357517 7.671003 7.911266 7.692765 7.252143 8.083552 8.496739 8.142915 8.526245 8.676076 8.191976 7.919956 8.534096 9.137113 9.367840 4.307891 2.146464 1.107954 0.000000 6.241395 6.769328 5.590191 5.925535 7.381968 6.897608 5.126432 8.211526 7.750454 8.006121 6.950264 9.174995 8.848381 6.220233 6.543790 5.776516 5.476672 6.354615 6.141723 6.234463 5.958897 5.599691 6.659686 6.814690 6.370844 7.918060 8.096962 7.445193 7.127854 7.820398 8.653909 8.928204 3.329681 2.172141 1.099867 1.781721 0.000000 5.767940 6.120007 5.660005 6.628173 7.593282 7.729867 5.989742 8.590692 7.715318 8.664050 8.000654 9.454913 9.583766 6.562549 5.935673 5.739734 5.726412 5.977261 6.249351 6.714773 6.683644 6.236661 6.567686 7.361246 7.323809 7.173069 7.152407 6.552100 6.649654 6.815517 7.893955 7.841863 3.322542 2.171982 1.099826 1.781243 1.783590 0.000000 6.784718 7.409612 5.759296 6.383926 6.879894 7.205565 6.128322 7.656767 6.952964 7.818657 7.574751 8.335860 8.611511 6.221670 6.325989 6.917199 6.514282 5.901581 7.841939 8.348938 7.983381 7.127455 8.339932 9.199264 8.612454 6.468532 6.840829 6.775256 6.019504 7.341143 6.845319 7.448259 3.256046 1.507472 2.536983 2.853283 3.489282 2.766201 0.000000 6.970846 7.703395 5.604758 6.092412 6.340612 6.790384 6.019857 7.016583 6.390510 7.237926 7.224954 7.604868 7.978980 5.867490 6.303670 7.131143 6.590617 5.687915 8.185847 8.698323 8.220049 7.229773 8.752500 9.617973 8.846263 6.028555 6.587322 6.718862 5.583166 7.407408 6.261868 7.184042 3.331368 2.172208 3.489263 3.867098 4.322183 3.762351 1.099879 0.000000 7.809256 8.369618 6.851032 7.349058 7.918405 8.095208 7.059752 8.625404 8.014101 8.719393 8.380676 9.286878 9.452386 7.270374 7.392255 7.936681 7.557701 7.005480 8.793188 9.262531 8.910601 8.110713 9.257051 10.062244 9.490094 7.489192 7.829845 7.786681 7.095826 8.299293 7.810010 8.369479 4.308960 2.146480 2.853592 2.725489 3.867157 3.177433 1.107975 1.781770 0.000000 6.240331 6.738441 5.669422 6.717211 7.019799 7.674605 6.460275 7.945162 6.945824 8.258331 8.142930 8.598572 9.125159 6.369779 5.782058 6.574670 6.379547 5.569884 7.501238 8.167647 7.969566 7.154778 7.879842 9.014271 8.704882 5.998924 6.176478 6.074512 5.718160 6.539867 6.432003 6.708312 3.324275 2.171814 2.765541 3.176067 3.762006 2.538615 1.099828 1.783836 1.781214 0.000000 7.353768 8.170844 5.658386 5.308244 6.541755 5.879988 4.886494 7.037575 7.005494 6.745204 5.917117 7.875893 7.405763 5.696568 7.125460 6.957637 6.198214 6.435067 7.717189 7.798347 7.117629 6.327589 8.440325 8.576717 7.454582 7.602323 8.200256 7.977680 6.750479 8.646853 8.044156 9.019313 3.263644 1.507389 2.536900 2.854857 2.765292 3.488952 2.536789 2.765426 2.854388 3.488792 0.000000 7.524315 8.436775 5.499163 4.951803 5.970225 5.361250 4.747708 6.333410 6.445955 6.060751 5.460354 7.096111 6.658066 5.305518 7.104174 7.168690 6.276547 6.238090 8.064776 8.169605 7.380289 6.440715 8.846679 9.022714 7.721718 7.230420 7.988833 7.928566 6.362995 8.701978 7.552768 8.801360 3.337069 2.171461 3.488749 3.868314 3.761291 4.321116 2.764960 2.537223 3.177801 3.760731 1.100029 0.000000 7.255844 8.099811 5.494381 4.869249 6.447101 5.419324 4.294593 6.902862 7.036478 6.449140 5.312927 7.826867 7.099023 5.470551 7.194158 6.647014 5.818824 6.499506 7.277312 7.180754 6.422219 5.732600 8.059511 7.899409 6.639763 7.948306 8.543324 8.192821 6.972162 8.850533 8.473091 9.438264 3.337369 2.171230 2.764000 3.176851 2.535918 3.759823 3.488637 3.761869 3.867452 4.320926 1.100039 1.785046 0.000000 8.345545 9.100614 6.760045 6.362303 7.603265 6.846112 5.927104 8.037220 8.062447 7.694162 6.795319 8.843437 8.280059 6.791393 8.137275 7.975378 7.266720 7.493592 8.674745 8.732291 8.084146 7.363307 9.355580 9.453672 8.370793 8.557874 9.126527 8.928233 7.770632 9.557004 8.954340 9.892802 4.315427 2.147295 2.855430 2.729467 3.177795 3.869259 2.854585 3.177008 2.728099 3.868355 1.107865 1.781435 1.781242 0.000000 C20H20BIN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.4148,-1.9791,.2723;-2.8809,-3.0955,.417;-.9797,.6273,-.0741;.0403,2.7639,.7734;-1.0529,2.8514,-1.2856;.3269,4.1159,.712;.3386,2.1436,1.6136;-.7903,4.2054,-1.4013;-1.5391,2.2724,-2.0717;-.0939,4.8585,-.3878;.8872,4.5722,1.5281;-1.1311,4.7337,-2.2919;.126,5.9255,-.4584;-.6543,2.1388,-.2073;-2.1497,-1.4356,-1.0901;-2.1442,-1.1086,1.4497;-1.5031,.1456,1.3389;-1.5507,-.1736,-1.3118;-2.5551,-1.5639,2.7055;-2.3476,-.7635,3.8178;-1.7333,.4754,3.6178;-1.3248,.9111,2.4354;-3.0352,-2.5426,2.7719;-2.6539,-1.078,4.8167;-1.564,1.1468,4.468;-1.7753,-.464,-3.6;-2.3285,-1.7397,-3.467;-2.5262,-2.2215,-2.1829;-1.401,.2858,-2.5741;-2.9718,-3.1993,-1.9887;-1.6306,-.0296,-4.5961;-2.6051,-2.3213,-4.3477;1.4456,-.3883,-.0452;3.8857,-1.1338,.0663;3.8775,-2.2089,1.1229;4.903,-2.6097,1.2471;3.5511,-1.8218,2.0993;3.2237,-3.0493,.8474;4.1688,-1.628,-1.3295;4.0466,-.8322,-2.0789;5.2161,-1.985,-1.3873;3.5158,-2.4685,-1.6066;4.6312,.1185,.4513;4.5074,.9148,-.2975;4.3039,.5049,1.4279;5.7137,-.1051,.5261; 0.1754193 0.1488449 0.1348620 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 498 498 498 499 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1335.20986536522 -1335.20986537 1 0.8173 1.139766087928e+03 -8.138958856511e+03 3.113540736708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572345582 LenY= 1572092070 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8173 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 13856 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 7.49D-14 1.00D-09 XBig12= 4.64D+02 1.04D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.49D-14 1.00D-09 XBig12= 6.77D+01 2.36D+00. 138 vectors produced by pass 2 Test12= 7.49D-14 1.00D-09 XBig12= 2.69D+00 2.18D-01. 138 vectors produced by pass 3 Test12= 7.49D-14 1.00D-09 XBig12= 4.45D-02 3.37D-02. 138 vectors produced by pass 4 Test12= 7.49D-14 1.00D-09 XBig12= 7.82D-04 3.51D-03. 138 vectors produced by pass 5 Test12= 7.49D-14 1.00D-09 XBig12= 9.56D-06 4.36D-04. 138 vectors produced by pass 6 Test12= 7.49D-14 1.00D-09 XBig12= 9.84D-08 3.98D-05. 95 vectors produced by pass 7 Test12= 7.49D-14 1.00D-09 XBig12= 9.32D-10 3.05D-06. 32 vectors produced by pass 8 Test12= 7.49D-14 1.00D-09 XBig12= 8.13D-12 2.74D-07. 3 vectors produced by pass 9 Test12= 7.49D-14 1.00D-09 XBig12= 7.86D-14 2.09D-08. 3 vectors produced by pass 10 Test12= 7.49D-14 1.00D-09 XBig12= 8.40D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1099 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.76 Bohr**3. 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1.280 0.692 34 0.874 1.208 0.613 35 0.922 1.104 0.512 36 0.931 1.086 0.495 0.105410e+28 27.022882 62.222485 0.941310e+11 10.973733 25.267954 0.200000e+01 0.301030 0.693147 0.382826e+09 8.583002 19.763092 0.146257e+08 7.165118 16.498293 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2111 6.0376 -0.4572 6.1748 -170.5794 -151.9392 -155.6915 -5.0417 4.3868 0.2813 -11.1761 7.4642 3.7119 -5.0417 4.3868 0.2813 133.1898 135.9611 5.6147 51.9866 -11.2012 -3.1145 -16.4932 -16.9055 -27.0345 5.9725 -5607.8017 -3804.5026 -3168.0363 -100.5004 0.9770 -64.3321 -44.6356 -18.1498 17.5114 -1736.4713 -1460.1727 -1225.9134 6.0676 85.6990 69.8989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1335.2098654 0.81732 0. 0.751881 1.21E-9 6.986E-7 0.3655733 0.3896052 -1334.8202601 -1334.8193159 -1334.9030416 -6.898516,4.8330696,2.0654464,-2.5905295,5.8217322,-0.497758 C01 [X(C20H20B1I1N3O1)] 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.1924,-1.7394,1.479;-2.5287,-2.6771,2.1806;-1.0637,.4665,-.204;-.2173,2.8052,-.5753;-1.45,1.8343,-2.3016;-.0781,3.9785,-1.2949;.2,2.6799,.4196;-1.3385,2.982,-3.0671;-1.925,.9226,-2.6657;-.6472,4.0798,-2.5613;.4853,4.8015,-.8549;-1.7918,3,-4.0583;-.5451,4.9949,-3.1479;-.9074,1.7477,-1.0656;-2.0779,-1.897,.0012;-1.9353,-.3982,2.0727;-1.4375,.6869,1.3172;-1.6302,-.8603,-.8506;-2.2109,-.223,3.4316;-2.0135,1.0219,4.008;-1.5467,2.0495,3.1844;-1.2665,1.8919,1.8993;-2.5806,-1.0781,4.0014;-2.2172,1.2044,5.0643;-1.3913,3.0539,3.5959;-1.9769,-2.2201,-2.6949;-2.3839,-3.3082,-1.9194;-2.4432,-3.1299,-.5465;-1.6146,-1.0509,-2.1886;-2.7702,-3.9213,.1311;-1.9458,-2.3058,-3.7874;-2.657,-4.2549,-2.3881;1.4508,-.2653,.0339;3.9573,-.7199,.2157;4.1326,-1.159,1.6471;5.2002,-1.3899,1.8323;3.8341,-.3733,2.3565;3.5529,-2.0664,1.8713;4.1956,-1.8022,-.8062;3.9408,-1.4692,-1.8231;5.2681,-2.0802,-.8034;3.6167,-2.7104,-.5835;4.5923,.6064,-.1158;4.3359,.9399,-1.1322;4.2931,1.3916,.5942;5.6947,.5107,-.0632; Gaussian 16 30-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C20H20BIN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.1924,-1.7394,1.479;-2.5287,-2.6771,2.1806;-1.0637,.4665,-.204;-.2173,2.8052,-.5753;-1.45,1.8343,-2.3016;-.0781,3.9785,-1.2949;.2,2.6799,.4196;-1.3385,2.982,-3.0671;-1.925,.9226,-2.6657;-.6472,4.0798,-2.5613;.4853,4.8015,-.8549;-1.7918,3,-4.0583;-.5451,4.9949,-3.1479;-.9074,1.7477,-1.0656;-2.0779,-1.897,.0012;-1.9353,-.3982,2.0727;-1.4375,.6869,1.3172;-1.6302,-.8603,-.8506;-2.2109,-.223,3.4316;-2.0135,1.0219,4.008;-1.5467,2.0495,3.1844;-1.2665,1.8919,1.8993;-2.5806,-1.0781,4.0014;-2.2172,1.2044,5.0643;-1.3913,3.0539,3.5959;-1.9769,-2.2201,-2.6949;-2.3839,-3.3082,-1.9194;-2.4432,-3.1299,-.5465;-1.6146,-1.0509,-2.1886;-2.7702,-3.9213,.1311;-1.9458,-2.3058,-3.7874;-2.657,-4.2549,-2.3881;1.4508,-.2653,.0339;3.9573,-.7199,.2157;4.1326,-1.159,1.6471;5.2002,-1.3899,1.8323;3.8341,-.3733,2.3565;3.5529,-2.0664,1.8713;4.1956,-1.8022,-.8062;3.9408,-1.4692,-1.8231;5.2681,-2.0802,-.8034;3.6167,-2.7104,-.5835;4.5923,.6064,-.1158;4.3359,.9399,-1.1322;4.2931,1.3916,.5942;5.6947,.5107,-.0632; chk=17_TS_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1105 A 1105 1724 1259 100 99 2550.4791427973 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0369762872 0.000000 1.218373 0.000000 2.995449 4.208862 0.000000 5.364233 6.556887 2.514733 0.000000 5.255096 6.450282 2.533768 2.332899 0.000000 6.697760 7.898187 3.807346 1.383450 2.737361 0.000000 5.135844 6.264546 2.623998 1.086120 3.292828 2.168713 0.000000 6.609718 7.808954 3.821049 2.738129 1.384058 2.392080 3.822985 0.000000 4.933234 6.067003 2.647593 3.290979 1.090630 3.824780 4.138042 2.178630 0.000000 7.250915 8.466474 4.334342 2.398730 2.398791 1.392106 3.400524 1.392387 3.407608 0.000000 7.443140 8.615481 4.649186 2.134661 3.826492 1.090043 2.491310 3.395573 4.912641 2.171434 0.000000 7.299662 8.467353 4.669521 3.827359 2.135824 3.395682 4.911395 1.090147 2.504559 2.171873 4.323427 0.000000 8.335081 9.549176 5.426051 3.394219 3.394768 2.164418 4.317588 2.165105 4.326724 1.091740 2.521285 2.522449 0.000000 4.504046 5.722311 1.551847 1.354622 1.352638 2.391007 2.073967 2.390666 2.068026 2.782754 3.362934 3.362570 3.874494 0.000000 1.490550 2.358224 2.580044 5.089667 4.429425 6.340395 5.129533 5.810837 3.884056 6.658497 7.222995 6.367281 7.730757 3.973888 0.000000 1.489059 2.357281 2.586697 4.497287 4.935002 5.826328 4.094843 6.180571 4.919058 6.571631 6.439492 7.011264 7.633706 3.938347 2.560722 0.000000 2.546206 3.640392 1.581931 3.091546 3.796385 4.416543 2.731182 4.949675 4.019574 5.213394 5.034346 5.862791 6.268383 2.661594 2.969548 1.412850 0.000000 2.552638 3.646336 1.580918 3.938038 3.065783 5.101062 4.182881 4.445402 2.561332 5.319578 6.044073 5.021751 6.382705 2.714847 1.414459 2.975243 2.670263 0.000000 2.472345 2.772835 3.874181 5.403660 6.138485 6.673923 4.828211 7.298339 6.210581 7.541503 7.133613 8.164681 8.561026 5.080107 3.819308 1.397598 2.428309 4.368111 0.000000 3.748724 4.157843 4.353385 5.235738 6.386600 6.372432 4.530474 7.372529 6.675056 7.373832 6.646537 8.308273 8.315515 5.243251 4.957638 2.401768 2.772077 5.224521 1.386021 0.000000 4.204948 4.930806 3.771084 4.058800 5.491110 5.093346 3.330566 6.324091 5.969714 6.159939 5.293225 7.308960 7.055284 4.308436 5.097998 2.716362 2.314131 4.975487 2.380457 1.397180 0.000000 3.771025 4.748463 2.548949 2.838778 4.205327 3.996160 2.227390 5.085127 4.713054 5.006776 4.372633 6.082537 5.968547 2.990076 4.314699 2.392120 1.349132 3.907557 2.777147 2.400288 1.324708 0.000000 2.636362 2.423811 4.729934 6.450667 7.034764 7.738370 5.889294 8.245617 6.991615 8.568019 8.219007 9.067061 9.598791 6.038127 4.113917 2.144392 3.409789 4.948961 1.092028 2.175253 3.393862 3.868640 0.000000 4.639066 4.845481 5.443398 6.194139 7.432498 7.260241 5.439995 8.369665 7.740679 8.299588 7.435014 9.307379 9.198068 6.291788 5.939043 3.405535 3.862189 6.292330 2.168680 1.091129 2.167439 3.375449 2.543912 0.000000 5.300879 6.011763 4.608894 4.340407 6.022582 5.147754 3.572286 6.663560 6.635920 6.286298 5.136655 7.664868 7.068412 4.865197 6.156647 3.812312 3.285951 5.928714 3.381852 2.164701 1.096490 2.060164 4.318834 2.501823 0.000000 4.207032 4.927831 3.775706 5.730846 4.107365 6.632365 6.200768 5.254339 3.143220 6.440088 7.664845 5.398391 7.369631 4.420602 2.717321 5.103984 4.983828 2.317480 6.448026 7.445868 7.278819 6.206455 6.819735 8.484689 8.229969 0.000000 3.747944 4.150790 4.351300 6.623819 5.240620 7.668349 6.928624 6.479007 4.320578 7.616531 8.667885 6.687278 8.592597 5.335862 2.402957 4.960436 5.228039 2.775382 6.179141 7.349945 7.446853 6.547728 6.329923 8.316466 8.478265 1.396823 0.000000 2.469575 2.765684 3.867044 6.338825 5.358184 7.528826 6.455533 6.702926 4.602408 7.698372 8.460319 7.094575 8.739707 5.139928 1.397673 3.818322 4.364911 2.429888 4.932425 6.177806 6.445885 5.708309 4.991149 7.093481 7.516986 2.379275 1.385747 0.000000 3.776182 4.750778 2.558197 4.407339 2.892070 5.334263 4.900481 4.136677 2.053869 5.234373 6.359077 4.465060 6.214134 3.097292 2.392914 4.322894 3.916884 1.351629 5.712061 6.546270 6.203760 5.048993 6.264975 7.619321 7.096468 1.324637 2.400000 2.775883 0.000000 2.628958 2.409725 4.719898 7.229301 6.386590 8.466923 7.244477 7.741743 5.656863 8.704871 9.362554 8.149454 9.757178 6.086057 2.143416 4.108385 4.941536 3.410746 4.988360 6.327622 6.816957 6.259516 4.806141 7.135482 7.909516 3.392630 2.174794 1.091994 3.867319 0.000000 5.302545 6.007872 4.615630 6.279141 4.426475 7.013792 6.867387 5.371079 3.417714 6.630636 8.063636 5.314923 7.461287 4.991701 3.812950 6.162751 5.938993 3.288462 7.518134 8.476248 8.230100 7.100772 7.910472 9.526162 9.140418 1.096315 2.164805 3.380887 2.059281 4.317942 0.000000 4.636580 4.835122 5.440608 7.686602 6.208317 8.696868 8.008623 7.387363 5.236361 8.575390 9.707854 7.494838 9.518250 6.390733 3.406484 5.940786 6.295859 3.865432 7.093930 8.316789 8.487140 7.622254 7.136041 9.248520 9.530434 2.167319 1.091080 2.168626 3.375261 2.543681 2.502653 0.000000 4.187368 5.124559 2.629554 3.547009 4.275175 4.702470 3.222957 5.285897 4.482690 5.478745 5.233932 6.158129 6.463503 3.289643 3.887808 3.954779 3.300844 3.260130 4.995413 5.426943 4.926365 3.939160 5.714361 6.396826 5.637646 4.797539 5.270596 4.868841 3.866937 5.585063 5.504771 6.217448 0.000000 6.360317 7.054004 5.176281 5.520766 6.488424 6.375101 5.071219 7.247494 6.752905 7.207707 6.609583 8.072026 8.015275 5.603193 6.152663 6.186674 5.682934 5.690027 6.973891 7.284587 6.839323 6.078149 7.563311 8.083064 7.367174 6.777700 7.174162 6.881516 6.077564 7.450901 7.306638 7.938833 2.553898 0.000000 6.353732 6.852834 5.750653 6.290869 7.464398 7.264976 5.631077 8.324899 7.721882 8.246385 7.422279 9.216711 9.096349 6.419404 6.467113 6.130219 5.877209 6.287820 6.655835 6.935722 6.701631 6.206585 7.114503 7.588329 7.215301 7.569981 7.733234 7.206712 6.910479 7.587966 8.233819 8.483238 3.254741 1.507429 0.000000 7.409296 7.843106 6.843238 7.262579 8.468226 8.152378 6.600112 9.266772 8.737805 9.133209 8.233200 10.142018 9.928646 7.452902 7.522082 7.208184 6.974079 7.357517 7.671003 7.911266 7.692765 7.252143 8.083552 8.496739 8.142915 8.526245 8.676076 8.191976 7.919956 8.534096 9.137113 9.367840 4.307891 2.146464 1.107954 0.000000 6.241395 6.769328 5.590191 5.925535 7.381968 6.897608 5.126432 8.211526 7.750454 8.006121 6.950264 9.174995 8.848381 6.220233 6.543790 5.776516 5.476672 6.354615 6.141723 6.234463 5.958897 5.599691 6.659686 6.814690 6.370844 7.918060 8.096962 7.445193 7.127854 7.820398 8.653909 8.928204 3.329681 2.172141 1.099867 1.781721 0.000000 5.767940 6.120007 5.660005 6.628173 7.593282 7.729867 5.989742 8.590692 7.715318 8.664050 8.000654 9.454913 9.583766 6.562549 5.935673 5.739734 5.726412 5.977261 6.249351 6.714773 6.683644 6.236661 6.567686 7.361246 7.323809 7.173069 7.152407 6.552100 6.649654 6.815517 7.893955 7.841863 3.322542 2.171982 1.099826 1.781243 1.783590 0.000000 6.784718 7.409612 5.759296 6.383926 6.879894 7.205565 6.128322 7.656767 6.952964 7.818657 7.574751 8.335860 8.611511 6.221670 6.325989 6.917199 6.514282 5.901581 7.841939 8.348938 7.983381 7.127455 8.339932 9.199264 8.612454 6.468532 6.840829 6.775256 6.019504 7.341143 6.845319 7.448259 3.256046 1.507472 2.536983 2.853283 3.489282 2.766201 0.000000 6.970846 7.703395 5.604758 6.092412 6.340612 6.790384 6.019857 7.016583 6.390510 7.237926 7.224954 7.604868 7.978980 5.867490 6.303670 7.131143 6.590617 5.687915 8.185847 8.698323 8.220049 7.229773 8.752500 9.617973 8.846263 6.028555 6.587322 6.718862 5.583166 7.407408 6.261868 7.184042 3.331368 2.172208 3.489263 3.867098 4.322183 3.762351 1.099879 0.000000 7.809256 8.369618 6.851032 7.349058 7.918405 8.095208 7.059752 8.625404 8.014101 8.719393 8.380676 9.286878 9.452386 7.270374 7.392255 7.936681 7.557701 7.005480 8.793188 9.262531 8.910601 8.110713 9.257051 10.062244 9.490094 7.489192 7.829845 7.786681 7.095826 8.299293 7.810010 8.369479 4.308960 2.146480 2.853592 2.725489 3.867157 3.177433 1.107975 1.781770 0.000000 6.240331 6.738441 5.669422 6.717211 7.019799 7.674605 6.460275 7.945162 6.945824 8.258331 8.142930 8.598572 9.125159 6.369779 5.782058 6.574670 6.379547 5.569884 7.501238 8.167647 7.969566 7.154778 7.879842 9.014271 8.704882 5.998924 6.176478 6.074512 5.718160 6.539867 6.432003 6.708312 3.324275 2.171814 2.765541 3.176067 3.762006 2.538615 1.099828 1.783836 1.781214 0.000000 7.353768 8.170844 5.658386 5.308244 6.541755 5.879988 4.886494 7.037575 7.005494 6.745204 5.917117 7.875893 7.405763 5.696568 7.125460 6.957637 6.198214 6.435067 7.717189 7.798347 7.117629 6.327589 8.440325 8.576717 7.454582 7.602323 8.200256 7.977680 6.750479 8.646853 8.044156 9.019313 3.263644 1.507389 2.536900 2.854857 2.765292 3.488952 2.536789 2.765426 2.854388 3.488792 0.000000 7.524315 8.436775 5.499163 4.951803 5.970225 5.361250 4.747708 6.333410 6.445955 6.060751 5.460354 7.096111 6.658066 5.305518 7.104174 7.168690 6.276547 6.238090 8.064776 8.169605 7.380289 6.440715 8.846679 9.022714 7.721718 7.230420 7.988833 7.928566 6.362995 8.701978 7.552768 8.801360 3.337069 2.171461 3.488749 3.868314 3.761291 4.321116 2.764960 2.537223 3.177801 3.760731 1.100029 0.000000 7.255844 8.099811 5.494381 4.869249 6.447101 5.419324 4.294593 6.902862 7.036478 6.449140 5.312927 7.826867 7.099023 5.470551 7.194158 6.647014 5.818824 6.499506 7.277312 7.180754 6.422219 5.732600 8.059511 7.899409 6.639763 7.948306 8.543324 8.192821 6.972162 8.850533 8.473091 9.438264 3.337369 2.171230 2.764000 3.176851 2.535918 3.759823 3.488637 3.761869 3.867452 4.320926 1.100039 1.785046 0.000000 8.345545 9.100614 6.760045 6.362303 7.603265 6.846112 5.927104 8.037220 8.062447 7.694162 6.795319 8.843437 8.280059 6.791393 8.137275 7.975378 7.266720 7.493592 8.674745 8.732291 8.084146 7.363307 9.355580 9.453672 8.370793 8.557874 9.126527 8.928233 7.770632 9.557004 8.954340 9.892802 4.315427 2.147295 2.855430 2.729467 3.177795 3.869259 2.854585 3.177008 2.728099 3.868355 1.107865 1.781435 1.781242 0.000000 C20H20BIN3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,39,43,34;33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;4.3;/rA:46nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHI0C3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.4148,-1.9791,.2723;-2.8809,-3.0955,.417;-.9797,.6273,-.0741;.0403,2.7639,.7734;-1.0529,2.8514,-1.2856;.3269,4.1159,.712;.3386,2.1436,1.6136;-.7903,4.2054,-1.4013;-1.5391,2.2724,-2.0717;-.0939,4.8585,-.3878;.8872,4.5722,1.5281;-1.1311,4.7337,-2.2919;.126,5.9255,-.4584;-.6543,2.1388,-.2073;-2.1497,-1.4356,-1.0901;-2.1442,-1.1086,1.4497;-1.5031,.1456,1.3389;-1.5507,-.1736,-1.3118;-2.5551,-1.5639,2.7055;-2.3476,-.7635,3.8178;-1.7333,.4754,3.6178;-1.3248,.9111,2.4354;-3.0352,-2.5426,2.7719;-2.6539,-1.078,4.8167;-1.564,1.1468,4.468;-1.7753,-.464,-3.6;-2.3285,-1.7397,-3.467;-2.5262,-2.2215,-2.1829;-1.401,.2858,-2.5741;-2.9718,-3.1993,-1.9887;-1.6306,-.0296,-4.5961;-2.6051,-2.3213,-4.3477;1.4456,-.3883,-.0452;3.8857,-1.1338,.0663;3.8775,-2.2089,1.1229;4.903,-2.6097,1.2471;3.5511,-1.8218,2.0993;3.2237,-3.0493,.8474;4.1688,-1.628,-1.3295;4.0466,-.8322,-2.0789;5.2161,-1.985,-1.3873;3.5158,-2.4685,-1.6066;4.6312,.1185,.4513;4.5074,.9148,-.2975;4.3039,.5049,1.4279;5.7137,-.1051,.5261; 0.1754193 0.1488449 0.1348620 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1236 1230 1231 1236 1236 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1335.80415262857 -1336.06105289098 -0.256900262407 -1336.32654713424 -0.265494243261 -1336.32686987725 -0.000322743005 -1336.32693030851 -0.000060431265 -1336.32694801328 -0.000017704769 -1336.32694915917 -0.000001145888 -1336.32694955083 -0.000000391665 -1336.32694967500 -0.000000124170 -1336.32694973521 -0.000000060207 -1336.32694976738 -0.000000032172 -1336.32694978747 -0.000000020091 -1336.32694979443 -0.000000006961 -1336.32694979649 -0.000000002053 -1336.32694979699 -0.000000000503 -1336.32694979716 -0.000000000168 -1336.32694979730 -0.000000000146 -1336.32694979728 0.000000000018 -1336.32694979730 -0.000000000018 -1336.32694979727 0.000000000035 -1336.32694980 20 0.8172 1.146424075119e+03 -8.147827446697e+03 3.114634255271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569667010 LenY= 1568080670 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8172 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00607 0.00754 0.03050 0.00559 0.00666 -0.00439 -0.00091 -0.00408 -0.00087 0.00446 0.00041 0.00043 -0.00097 -0.01885 0.00345 0.00316 -0.01888 -0.01536 -0.00461 0.00410 -0.00499 0.00468 0.00042 -0.00085 0.00047 -0.00484 0.00414 -0.00468 0.00512 0.00045 0.00047 -0.00086 0.00096 0.11930 -0.01167 0.01259 0.00213 0.00220 -0.01166 0.00214 0.01260 0.00220 -0.01259 0.00205 0.00203 0.01185 -6.82423 -4.57035 43.75020 6.28104 7.48372 -4.93734 -4.05172 -4.58575 -3.88606 5.01322 1.82711 1.92003 -4.33928 -6.09169 3.87860 3.55265 -21.22209 -17.26506 -5.17987 4.61385 -5.61070 1.51352 1.85529 -3.77707 2.11394 -5.43572 4.65613 -5.25621 1.65547 2.02684 2.08494 -3.83025 0.86184 134.12008 -13.11889 56.27799 9.53147 9.84780 -13.10635 9.58488 56.31440 9.84424 -14.15079 9.15356 9.05848 52.95587 -2.43505 -1.63082 15.61116 2.24123 2.67038 -1.76176 -1.44575 -1.63631 -1.38664 1.78884 0.65196 0.68512 -1.54836 -2.17367 1.38398 1.26767 -7.57257 -6.16060 -1.84831 1.64634 -2.00204 0.54006 0.66201 -1.34775 0.75431 -1.93960 1.66142 -1.87555 0.59071 0.72323 0.74396 -1.36673 0.30753 47.85738 -4.68114 20.08139 3.40106 3.51394 -4.67667 3.42012 20.09438 3.51267 -5.04935 3.26622 3.23229 18.89597 -2.27632 -1.52451 14.59350 2.09513 2.49630 -1.64692 -1.35151 -1.52964 -1.29625 1.67223 0.60946 0.64045 -1.44743 -2.03197 1.29376 1.18504 -7.07893 -5.75900 -1.72782 1.53902 -1.87153 0.50485 0.61886 -1.25990 0.70513 -1.81316 1.55312 -1.75328 0.55220 0.67608 0.69546 -1.27763 0.28748 44.73764 -4.37599 18.77232 3.17936 3.28487 -4.37181 3.19717 18.78446 3.28368 -4.72020 3.05330 3.02158 17.66418 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 -0.006384 0.202144 0.161214 0.029790 0.031713 -0.020244 -0.000903 -0.020279 -0.001292 0.044307 -0.001196 -0.000826 -0.000940 -0.043338 0.042788 0.040630 -0.034510 -0.039890 -0.023318 0.043733 -0.025972 0.072741 -0.001214 -0.000094 -0.000546 -0.028706 0.049983 -0.025331 0.066454 -0.001250 -0.000663 -0.000015 -0.072110 0.584926 -0.008514 -0.001131 -0.004009 -0.003521 -0.005723 -0.004012 0.000320 -0.004607 0.001523 -0.002369 -0.003427 0.004197 0.007083 -0.076150 -0.064363 -0.023695 -0.030458 0.015954 -0.000601 0.016113 -0.000243 -0.029250 0.002021 0.001735 0.004976 0.019322 -0.009590 -0.010604 0.013900 0.019459 0.005874 -0.015841 0.008000 -0.028444 -0.001766 -0.003082 -0.000275 0.009835 -0.018704 0.006418 -0.016877 -0.001492 0.000666 -0.001479 0.031655 -0.247831 0.005186 0.001404 -0.004011 0.007166 -0.005014 -0.005952 -0.003252 0.000480 0.005141 0.008267 0.003588 0.000453 -0.000699 -0.125994 -0.096850 -0.006095 -0.001256 0.004290 0.001505 0.004166 0.001535 -0.015057 -0.000825 -0.000910 -0.004036 0.024016 -0.033198 -0.030026 0.020610 0.020430 0.017444 -0.027892 0.017971 -0.044297 0.002979 0.003176 0.000821 0.018871 -0.031279 0.018913 -0.049576 0.002742 -0.000003 0.001495 0.040455 -0.337095 0.003328 -0.000273 0.008020 -0.003645 0.010736 0.009964 0.002933 0.004127 -0.006664 -0.005898 -0.000161 -0.004651 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 0.005848 -0.128703 -0.094650 -0.019713 -0.009050 0.008374 -0.000531 0.007754 0.000967 -0.018727 -0.000147 0.000784 0.000951 0.032537 -0.042179 -0.040908 0.015459 0.009704 0.018578 -0.035663 0.021560 -0.054217 0.000037 -0.001052 0.000663 0.022221 -0.033827 0.019123 -0.065726 0.000244 0.000926 -0.000481 0.037100 -0.289633 -0.003495 -0.003406 0.000517 0.003085 -0.003195 0.000074 -0.003100 0.000381 0.012662 0.004467 0.002235 0.004796 -0.000971 0.017734 0.006568 -0.042078 -0.046101 0.019169 0.001175 0.018679 0.001895 -0.043094 0.000019 0.000381 -0.002184 0.036848 0.001645 0.009943 0.008899 -0.011790 -0.006961 0.011373 -0.009779 0.020887 -0.000763 -0.001790 -0.001323 0.004154 -0.001406 0.001363 -0.004317 0.000656 0.000993 0.001808 -0.004408 0.041175 0.003622 0.002161 -0.001440 -0.002054 -0.008784 -0.001766 -0.004230 0.001863 0.004192 -0.001227 0.003004 0.002257 -0.000967 -0.006974 -0.002426 0.013700 0.005684 -0.005552 -0.000687 -0.003266 0.001267 0.009881 -0.000847 0.000349 -0.000248 -0.017906 0.000612 -0.006811 -0.001543 0.005275 0.003518 -0.006744 0.002214 -0.008619 0.000104 -0.002475 -0.001483 0.000929 0.002478 0.000326 0.003207 0.001185 0.001599 0.003928 0.001808 -0.012839 -0.012611 -0.005738 -0.005478 -0.005496 0.008099 -0.001559 0.003727 0.007734 0.004692 -0.001886 0.007255 0.001950 0.936 -0.3443 0.0728 -0.0254 0.1401 0.9898 0.351 0.9283 -0.1224 -0.0086 -8.0E-4 0.0094 -1.155 -0.109 1.264 -0.412 -0.039 0.451 -0.385 -0.036 0.422 1 C 13 -0.022 0.0812 0.9965 0.3669 0.9278 -0.0675 0.93 -0.3642 0.0502 -0.127 -0.1265 0.2535 9.186 9.157 -18.343 3.278 3.267 -6.545 3.064 3.054 -6.119 2 O 17 0.3416 0.9397 0.0184 -0.0288 -0.0091 0.9995 0.9394 -0.3419 0.0239 -0.0988 -0.097 0.1958 -16.919 -16.611 33.53 -6.037 -5.927 11.964 -5.644 -5.541 11.184 3 B 11 0.5149 -0.1397 0.8458 0.2974 0.9545 -0.0234 0.804 -0.2636 -0.533 -0.034 -0.0302 0.0641 -4.559 -4.049 8.608 -1.627 -1.445 3.072 -1.521 -1.351 2.871 4 C 13 0.58 0.2432 0.7774 -0.053 0.9636 -0.2619 0.8129 -0.1107 -0.5718 -0.0339 -0.0315 0.0654 -4.545 -4.228 8.773 -1.622 -1.508 3.13 -1.516 -1.41 2.926 5 C 13 0.8575 -0.2012 -0.4734 0.5112 0.2303 0.828 0.0576 0.9521 -0.3004 -0.0328 0.0146 0.0182 -4.4 1.956 2.444 -1.57 0.698 0.872 -1.468 0.653 0.815 6 C 13 0.9009 0.3319 -0.2797 -0.2127 0.8994 0.382 0.3783 -0.2846 0.8808 -0.0015 -8.0E-4 0.0022 -0.781 -0.41 1.191 -0.279 -0.146 0.425 -0.261 -0.137 0.397 7 H 1 0.868 -0.1721 -0.4659 0.427 -0.2203 0.877 0.2535 0.9601 0.1177 -0.0318 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-07-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1336.3269498 S2=0.817162 S2-1=0. 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