Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 61 62 324 (5D, 7F) def2SVP 111 111 C1[X(C10H26BIN)] C1[X(C10H26BIN)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 271.82917 0 2 AuxInfo=1/0/N:11,15,22,28,32,36,5,8,19,27,1,26,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:11.4,12.2,13.4/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHI2CCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:1.1206,-1.5109,.0165;1.2032,-2.1516,-1.011;1.1781,-2.0979,1.0773;2.2668,-.3434,.0032;3.5427,-1.1239,-.1418;3.3883,-2.0463,.4352;3.5947,-1.4277,-1.1963;1.9904,.542,-1.1779;1.1553,1.1915,-.8839;1.5916,-.1241,-1.9549;4.8496,-.4821,.3033;5.6575,-1.2004,.1015;5.0914,.4456,-.2293;4.8626,-.2795,1.3831;3.134,1.3566,-1.7639;3.5878,2.059,-1.0541;3.9267,.7214,-2.1838;2.7242,1.948,-2.5955;2.1635,.3691,1.3215;1.0881,.441,1.5333;2.5811,-.3183,2.0701;2.7762,1.755,1.45;2.2814,2.4836,.7928;2.6123,2.0949,2.4829;3.8561,1.787,1.2593;-1.2105,-.5271,-.0021;-3.3085,.4704,.0012;-3.825,.4583,1.4338;-3.1625,1.0231,2.1084;-4.8284,.9215,1.4829;-3.9104,-.5674,1.8253;-4.2048,-.3512,-.916;-5.2214,.0839,-.9466;-3.819,-.3735,-1.9472;-4.2971,-1.3917,-.5674;-3.1482,1.8941,-.5147;-2.7456,1.9106,-1.5398;-4.1269,2.4092,-.5304;-2.472,2.483,.1255; /usr/local/CompChem/Gaussian/g16/g16 Output=90_tBuI_TS.log chk=90_tBuI_TS.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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 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 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 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 (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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 27 27 27 28 28 28 32 32 32 36 36 36 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 32 36 29 30 31 33 34 35 37 38 39 1.2138 1.2137 1.6362 2.5302 1.5027 1.5017 1.5021 1.099 1.0986 1.5225 1.098 1.0985 1.5214 1.0998 1.0967 1.0988 1.0969 1.0991 1.0997 1.0984 1.0988 1.5207 1.0989 1.0997 1.0971 2.3231 1.5229 1.523 1.5227 1.1014 1.1062 1.1011 1.1062 1.1012 1.1012 1.1015 1.1061 1.1017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 26 26 26 28 28 32 27 27 27 29 29 30 27 27 27 33 33 34 27 27 27 37 37 38 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 32 36 32 36 36 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 118.7737 108.7912 105.1727 108.6043 103.774 111.5885 103.0022 107.3463 106.4454 112.7481 112.9178 113.449 105.4281 106.0466 118.7976 106.1644 108.7238 110.8873 106.1524 105.4035 118.7002 105.7819 110.9861 108.9697 107.5589 113.8227 112.0339 107.5444 106.9814 108.5807 113.8614 112.3224 107.403 108.6004 107.4067 106.8986 105.5205 105.9673 118.5997 106.3606 108.5769 111.0649 111.8536 107.5144 114.1111 106.8419 108.6601 107.517 107.7133 107.3961 107.8135 111.259 111.2138 111.2405 111.5993 110.2476 111.6032 107.6786 107.8485 107.6909 110.1994 111.6318 111.6139 107.6994 107.6611 107.8619 111.5774 110.307 111.5624 107.6526 107.9656 107.6017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 1 1 26 26 27 27 23 23 -1 -2 177.4018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0224 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 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 26 26 26 32 32 32 36 36 36 26 26 26 28 28 28 36 36 36 26 26 26 28 28 28 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 4 4 4 4 4 4 4 4 4 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 5 8 19 5 8 19 5 8 19 28 32 36 28 32 36 28 32 36 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 -58.1985 61.0035 -177.202 72.4204 -168.3776 -46.5831 -173.7905 -54.5885 67.206 143.0146 22.4455 -97.5323 16.9994 -103.5696 136.4526 -99.3653 140.0656 20.0878 -35.8261 76.5006 -157.9469 -151.2061 -38.8794 86.6731 78.5721 -169.1012 -43.5487 77.664 -34.2676 -156.6282 -169.5955 78.4729 -43.8877 -39.644 -151.5755 86.0638 -39.1603 73.3925 -161.0301 -151.4621 -38.9093 86.6681 78.6718 -168.7754 -43.1981 -179.1096 -60.0752 63.5978 60.4358 179.4703 -56.8567 -55.9217 63.1128 -173.2143 -59.9434 64.0189 -178.7234 63.403 -172.6347 -55.377 179.4992 -56.5385 60.7192 63.9673 -179.0383 -59.893 -56.3482 60.6463 179.7915 -172.9568 -55.9624 63.1829 60.647 -179.7383 -60.1057 178.101 -62.2843 57.3484 -57.2876 62.3271 -178.0402 179.8582 -60.512 60.2881 62.2118 -178.1584 -57.3583 -62.3846 57.2453 178.0453 60.3829 179.9903 -60.4761 178.2569 -62.1357 57.3979 -57.1213 62.4861 -177.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 338 A 324 A 549 338 1069.4123903175 39 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 106 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00177 0.00034 0.00184 0.00280 0.00330 0.00389 0.00437 0.00472 0.00583 0.00678 0.00833 0.00889 0.01448 0.01895 0.02590 0.02698 0.03431 0.03590 0.03668 0.03744 0.03815 0.04050 0.04055 0.04179 0.04182 0.04378 0.04383 0.04404 0.04431 0.04455 0.04489 0.04565 0.04579 0.04681 0.04708 0.04769 0.04975 0.05436 0.05612 0.05940 0.06539 0.07725 0.08044 0.08140 0.08496 0.09907 0.10747 0.11733 0.11823 0.11839 0.11931 0.12157 0.12197 0.12265 0.12330 0.12526 0.12936 0.13888 0.13896 0.13979 0.14222 0.14249 0.14891 0.15174 0.16014 0.16097 0.16203 0.16327 0.16943 0.17741 0.18443 0.18653 0.23203 0.23303 0.24182 0.27036 0.27749 0.29266 0.29700 0.30116 0.30425 0.30497 0.31139 0.31785 0.32911 0.32952 0.33171 0.33246 0.33500 0.34055 0.34252 0.34312 0.34352 0.34470 0.34545 0.34597 0.34627 0.34666 0.34685 0.34707 0.34751 0.34852 0.34950 0.35035 0.35044 0.35102 0.35168 0.35345 0.36535 0.36876 0.47752 6.789287448e-12 0.00000000e+00 Linear search 1 2 0.00056990 0.00000024 0.00000008 0.00000002 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 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 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 2.30219 2.30150 3.09681 8.85487 2.83220 2.82967 2.83120 2.07677 2.07709 2.88051 2.07592 2.07480 2.87923 2.07868 2.07314 2.07697 2.07357 2.07770 2.07942 2.07734 2.07704 2.87339 2.07561 2.07856 2.07395 4.18497 2.88157 2.88190 2.88097 2.07704 2.08580 2.07758 2.08554 2.07771 2.07875 2.07732 2.08581 2.07714 2.11664 1.91612 2.11792 1.91642 1.89407 1.34507 1.84336 1.83797 1.83542 1.97688 1.97473 1.97809 1.83657 1.84958 2.07652 1.85093 1.90103 1.93481 1.84741 1.83766 2.07641 1.84958 1.93790 1.90021 1.88152 1.98648 1.95284 1.87741 1.86736 1.89306 1.98927 1.95912 1.87671 1.89315 1.87586 1.86378 1.82955 1.85084 2.07566 1.85390 1.90033 1.93912 1.94674 1.87788 1.99285 1.86333 1.89887 1.87845 1.87404 1.87791 1.88153 1.94063 1.94411 1.94206 1.95032 1.89828 1.95056 1.88529 1.89134 1.88590 1.89962 1.94998 1.95097 1.88331 1.88201 1.89556 1.95064 1.89842 1.94938 1.88554 1.89277 1.88494 2.44354 2.55338 -1.04624 1.05018 -3.13899 1.32249 -2.86428 -0.77025 -3.12300 -1.02659 1.06744 0.17730 -1.73591 2.64736 -2.62953 1.74045 -0.15946 1.93135 0.01813 -1.88178 -0.64799 1.30826 -2.78317 -2.65067 -0.69442 1.49734 1.35055 -2.97639 -0.78462 1.28934 -0.66496 -2.79987 -2.98795 1.34094 -0.79397 -0.70766 -2.66195 1.48632 -0.64369 1.31344 -2.77160 -2.64700 -0.68986 1.50828 1.35483 -2.97123 -0.77308 -3.11596 -1.03505 1.11865 1.06448 -3.13780 -0.98409 -0.96568 1.11523 -3.01425 -1.04023 1.12081 -3.11759 1.10973 -3.01242 -0.96763 3.13952 -0.98264 1.06215 1.12164 -3.12352 -1.03990 -0.97043 1.06760 -3.13197 -3.00624 -0.96821 1.11540 1.06297 -3.14050 -1.05989 3.11292 -1.09055 0.99006 -0.99329 1.08641 -3.11616 3.12806 -1.07721 1.05116 1.08047 -3.12481 -0.99644 -1.09766 0.98025 3.10862 1.06280 -3.14008 -1.06129 3.11455 -1.08834 0.99045 -0.99247 1.08783 -3.11657 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00009 0.00008 0.00007 0.00007 0.00006 -0.00006 -0.00006 -0.00007 0.00029 0.00040 0.00066 0.00020 0.00031 0.00057 0.00011 0.00022 0.00048 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00012 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00014 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 2.30219 2.30150 3.09682 8.85535 2.83220 2.82967 2.83120 2.07677 2.07709 2.88051 2.07592 2.07480 2.87923 2.07868 2.07314 2.07697 2.07357 2.07770 2.07942 2.07734 2.07704 2.87339 2.07560 2.07856 2.07395 4.18496 2.88157 2.88190 2.88097 2.07704 2.08580 2.07758 2.08554 2.07771 2.07876 2.07732 2.08580 2.07714 2.11663 1.91610 2.11808 1.91643 1.89396 1.34503 1.84335 1.83797 1.83543 1.97688 1.97474 1.97808 1.83657 1.84958 2.07652 1.85093 1.90103 1.93481 1.84741 1.83766 2.07641 1.84958 1.93789 1.90021 1.88152 1.98648 1.95284 1.87741 1.86736 1.89307 1.98927 1.95912 1.87671 1.89315 1.87585 1.86379 1.82955 1.85085 2.07565 1.85390 1.90033 1.93913 1.94673 1.87788 1.99285 1.86334 1.89886 1.87845 1.87405 1.87789 1.88154 1.94063 1.94410 1.94205 1.95033 1.89828 1.95056 1.88529 1.89134 1.88590 1.89962 1.94998 1.95098 1.88330 1.88201 1.89556 1.95064 1.89842 1.94938 1.88554 1.89277 1.88494 2.44342 2.55394 -1.04615 1.05027 -3.13890 1.32256 -2.86421 -0.77019 -3.12306 -1.02665 1.06737 0.17759 -1.73552 2.64802 -2.62932 1.74076 -0.15889 1.93146 0.01835 -1.88129 -0.64803 1.30822 -2.78320 -2.65070 -0.69446 1.49730 1.35052 -2.97642 -0.78465 1.28939 -0.66491 -2.79982 -2.98790 1.34098 -0.79393 -0.70761 -2.66191 1.48636 -0.64374 1.31340 -2.77164 -2.64704 -0.68990 1.50824 1.35479 -2.97126 -0.77311 -3.11589 -1.03498 1.11872 1.06456 -3.13772 -0.98402 -0.96560 1.11530 -3.01418 -1.04025 1.12078 -3.11761 1.10971 -3.01245 -0.96765 3.13949 -0.98267 1.06213 1.12149 -3.12365 -1.04003 -0.97056 1.06748 -3.13209 -3.00638 -0.96834 1.11528 1.06293 -3.14055 -1.05994 3.11287 -1.09060 0.99000 -0.99335 1.08635 -3.11622 3.12800 -1.07729 1.05108 1.08039 -3.12489 -0.99652 -1.09772 0.98018 3.10855 1.06266 -3.14023 -1.06143 3.11442 -1.08847 0.99033 -0.99260 1.08769 -3.11670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002617 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.694455e-09 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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 27 27 27 28 28 28 32 32 32 36 36 36 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 32 36 29 30 31 33 34 35 37 38 39 1.2183 1.2179 1.6388 4.6858 1.4987 1.4974 1.4982 1.099 1.0991 1.5243 1.0985 1.0979 1.5236 1.1 1.0971 1.0991 1.0973 1.0995 1.1004 1.0993 1.0991 1.5205 1.0984 1.0999 1.0975 2.2146 1.5249 1.525 1.5245 1.0991 1.1038 1.0994 1.1036 1.0995 1.1 1.0993 1.1038 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 26 26 26 28 28 32 27 27 27 29 29 30 27 27 27 33 33 34 27 27 27 37 37 38 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 32 36 32 36 36 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 121.2746 109.7855 121.3479 109.8025 108.522 77.0669 105.6166 105.3079 105.162 113.2667 113.144 113.336 105.2278 105.9733 118.9756 106.0507 108.9212 110.8565 105.8487 105.2903 118.9697 105.973 111.0334 108.8737 107.8033 113.8171 111.8897 107.5678 106.9919 108.4645 113.9769 112.2494 107.5273 108.4696 107.4787 106.7868 104.8255 106.0455 118.9268 106.2207 108.8809 111.1036 111.54 107.5945 114.182 106.761 108.7971 107.6271 107.3745 107.5961 107.8036 111.19 111.3894 111.2717 111.7454 108.7636 111.7591 108.0191 108.3659 108.0539 108.8402 111.7258 111.7825 107.9055 107.8311 108.6075 111.7636 108.7714 111.6913 108.0333 108.4478 107.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 26 27 23 -1 140.0046 -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 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 26 26 26 32 32 32 36 36 36 26 26 26 28 28 28 36 36 36 26 26 26 28 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 4 4 4 4 4 4 4 4 4 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 5 8 19 5 8 19 5 8 19 28 32 36 28 32 36 28 32 36 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 -59.9452 60.1706 -179.8507 75.7732 -164.111 -44.1323 -178.9349 -58.8191 61.1596 10.1585 -99.4605 151.6827 -150.6608 99.7202 -9.1366 110.6579 1.0389 -107.8179 -37.1271 74.9575 -159.4637 -151.872 -39.7874 85.7913 77.381 -170.5345 -44.9557 73.8737 -38.0992 -160.4206 -171.1969 76.8302 -45.4912 -40.5457 -152.5186 85.1599 -36.8809 75.2545 -158.8012 -151.6617 -39.5263 86.418 77.626 -170.2387 -44.2944 -178.5315 -59.3043 64.0937 60.9903 -179.7824 -56.3845 -55.3291 63.8981 -172.7039 -59.6006 64.2174 -178.6249 63.583 -172.5989 -55.4413 179.881 -56.301 60.8566 64.265 -178.9645 -59.582 -55.6015 61.169 -179.4485 -172.2451 -55.4746 63.9079 60.9039 -179.9376 -60.7274 178.3573 -62.4841 56.726 -56.9116 62.247 -178.5429 179.2249 -61.7197 60.2269 61.9062 -179.0384 -57.0918 -62.8912 56.1643 178.1109 60.8941 -179.9136 -60.8076 178.4504 -62.3574 56.7487 -56.8644 62.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0344089291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.82917 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0.8641429 0.2317901 0.2131252 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= 336 336 336 336 336 MxSgAt= 39 MxSgA2= 39. 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= 337 337 337 337 337 MxSgAt= 39 MxSgA2= 39. 1 0.7768 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11805 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.13D-01 9.37D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 4.48D-03 1.31D-02. 114 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 1.68D-04 4.96D-03. 114 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 2.22D-06 2.27D-04. 114 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 2.18D-08 1.68D-05. 114 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 2.25D-10 1.37D-06. 108 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 2.15D-12 1.73D-07. 41 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 1.73D-14 1.24D-08. 1 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 1.09D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 834 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 227.390 -23.931 173.282 0.933 0.215 163.587 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 B H H N C H H C H H C H H H C H H H C H H C H H H I C C H H H C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.13307 -0.00192 -0.00191 -0.00712 0.02863 0.00056 -0.00007 0.00316 0.00001 0.00003 0.00800 0.00003 -0.00002 -0.00007 0.00028 0.00002 -0.00001 -0.00002 0.00306 -0.00008 -0.00007 -0.00020 0.00006 -0.00001 0.00006 0.00048 0.32963 -0.01770 0.00133 0.00849 0.00139 -0.01712 0.00877 0.00137 0.00142 -0.01911 0.00125 0.00784 0.00125 190.86432 -8.57635 -8.54669 -2.30056 32.18542 2.51881 -0.29931 3.55371 0.02672 0.14561 8.98846 0.11675 -0.07303 -0.29265 0.31193 0.06894 -0.05284 -0.10318 3.43670 -0.37195 -0.30098 -0.23046 0.25389 -0.05091 0.26893 0.43069 370.57243 -19.90259 5.94593 37.94677 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-3.850050803592e+03 1.431937176581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572626672 LenY= 1572511987 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. 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2.45646 2.45797 2.48934 2.51393 2.51959 2.53257 2.57025 2.58765 2.59118 2.59520 2.60122 2.60913 2.61970 2.63101 2.63673 2.65971 2.68394 2.69571 2.70202 2.72736 2.75779 2.76740 2.78165 2.79296 2.79428 2.80689 2.92665 2.93057 2.93220 2.93902 2.94615 2.97044 3.00176 3.00605 3.00917 3.02315 3.04221 3.04603 3.05628 3.06771 3.09228 3.10388 3.11751 3.12973 3.13416 3.18050 3.19308 3.27454 3.28259 18.91682 19.04590 19.33870 56.70284 2-A. -3.21472286e-01 2.64515982e+00 8.23841826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8171 6.7233 2.0940 7.0891 -97.3874 -118.9282 -108.7162 7.7066 5.8261 -6.8822 10.9565 -10.5843 -0.3722 7.7066 5.8261 -6.8822 -84.0460 -1.2481 15.5863 -69.0763 39.7813 16.4814 -35.9558 -1.2598 14.7388 -17.6454 -4941.6685 -1230.5809 -739.6746 209.0181 66.5523 198.9776 -48.0666 34.2243 -38.5611 -1155.2844 -1010.1075 -338.0753 -56.4427 38.8623 61.3910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -773.562357 0.752796 0. 0.750005 6.347E-9 5.595E-7 8.1961521,-9.0014804,0.8053283,6.5569394,-3.0313185,3.9169465 C01 [X(C10H26B1I1N1)] -0.4462616 2.2931587 -1.5235498 -0.000000935 -0.000001339 0.000002585 0.000001317 0.000000925 -0.000000048 0.000000655 -0.000000059 0.000000167 0.000000534 -0.000000176 -0.000001718 -0.000000203 -0.000000405 -0.000000087 -0.000000278 0.000000431 0.000000575 0.000000267 -0.000000553 0.000000296 -0.000000128 0.000000651 0.000000062 0.000000430 0.000000598 0.000000041 -0.000000617 -0.000000317 0.000000330 -0.000000327 -0.000000393 -0.000000261 -0.000000202 -0.000000381 -0.000000620 -0.000000799 -0.000000305 -0.000000400 0.000000346 -0.000000194 -0.000000151 -0.000000160 -0.000000421 0.000000124 -0.000000727 -0.000000469 -0.000000450 0.000000788 -0.000000003 0.000000637 -0.000000017 -0.000000464 -0.000000004 0.000000181 -0.000000033 0.000000274 -0.000000293 0.000000279 0.000000268 0.000000072 0.000000378 -0.000000189 -0.000000035 0.000000212 -0.000000142 0.000000020 -0.000000354 -0.000001469 0.000000062 0.000000254 -0.000000271 0.000000378 0.000000224 -0.000000166 -0.000000786 0.000000684 0.000000496 -0.000000275 -0.000001062 0.000001756 -0.000000127 0.000000497 0.000000105 -0.000000124 0.000000005 0.000000350 -0.000000111 -0.000000116 0.000000148 -0.000000047 0.000000057 0.000000324 0.000000470 0.000000138 -0.000000152 0.000000037 0.000000000 -0.000000150 0.000000157 0.000000129 -0.000000305 0.000000541 -0.000000356 -0.000000566 -0.000000439 0.000000716 -0.000001192 0.000000311 0.000000109 0.000000088 0.000000361 0.000000535 -0.000000061 -0.000000299 0.000000578 -0.000000224 271.82917 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.5503,-2.1475,1.1306;2.7759,-3.0659,.3626;3.1519,-2.0421,2.1842;2.5951,-.7235,.3208;3.9774,-.6275,-.2503;4.6366,-1.0607,.5149;4.002,-1.3225,-1.1015;1.529,-.8299,-.7253;.574,-.731,-.1916;1.5719,-1.8688,-1.0778;4.5175,.7405,-.651;5.5251,.5954,-1.0677;3.9141,1.2491,-1.413;4.6212,1.4096,.2147;1.5814,.1018,-1.9298;1.5415,1.1674,-1.6713;2.4705,-.0725,-2.5525;.7052,-.119,-2.5578;2.3106,.3238,1.3537;1.5653,-.1334,2.0199;3.2311,.4243,1.9459;1.7991,1.6825,.9019;.8109,1.6044,.4287;1.6725,2.3054,1.7996;2.4761,2.2142,.2212;-1.7855,-.4702,1.7178;-2.9812,.7803,.3354;-3.6649,-.159,-.6523;-4.3375,-.8645,-.1445;-4.2679,.4422,-1.3547;-2.9351,-.7364,-1.2376;-2.0211,1.7264,-.3778;-2.595,2.3511,-1.0837;-1.5103,2.3965,.3285;-1.2609,1.1785,-.9541;-4.0007,1.5504,1.1672;-3.5142,2.2094,1.9004;-4.6075,2.1789,.4926;-4.6806,.8742,1.7045; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 111 C1[X(C10H26BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.82917 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.5503,-2.1475,1.1306;2.7759,-3.0659,.3626;3.1519,-2.0421,2.1842;2.5951,-.7235,.3208;3.9774,-.6275,-.2503;4.6366,-1.0607,.5149;4.002,-1.3225,-1.1015;1.529,-.8299,-.7253;.574,-.731,-.1916;1.5719,-1.8688,-1.0778;4.5175,.7405,-.651;5.5251,.5954,-1.0677;3.9141,1.2491,-1.413;4.6212,1.4096,.2147;1.5814,.1018,-1.9298;1.5415,1.1674,-1.6713;2.4705,-.0725,-2.5525;.7052,-.119,-2.5578;2.3106,.3238,1.3537;1.5653,-.1334,2.0199;3.2311,.4243,1.9459;1.7991,1.6825,.9019;.8109,1.6044,.4287;1.6725,2.3054,1.7996;2.4761,2.2142,.2212;-1.7855,-.4702,1.7178;-2.9812,.7803,.3354;-3.6649,-.159,-.6523;-4.3375,-.8645,-.1445;-4.2679,.4422,-1.3547;-2.9351,-.7364,-1.2376;-2.0211,1.7264,-.3778;-2.595,2.3511,-1.0837;-1.5103,2.3965,.3285;-1.2609,1.1785,-.9541;-4.0007,1.5504,1.1672;-3.5142,2.2094,1.9004;-4.6075,2.1789,.4926;-4.6806,.8742,1.7045; 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 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 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 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: "90_tBuI_TS.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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 27 27 27 28 28 28 32 32 32 36 36 36 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 32 36 29 30 31 33 34 35 37 38 39 1.2183 1.2179 1.6388 4.6858 1.4987 1.4974 1.4982 1.099 1.0991 1.5243 1.0985 1.0979 1.5236 1.1 1.0971 1.0991 1.0973 1.0995 1.1004 1.0993 1.0991 1.5205 1.0984 1.0999 1.0975 2.2146 1.5249 1.525 1.5245 1.0991 1.1038 1.0994 1.1036 1.0995 1.1 1.0993 1.1038 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 26 26 26 28 28 32 27 27 27 29 29 30 27 27 27 33 33 34 27 27 27 37 37 38 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 32 36 32 36 36 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 121.2746 109.7855 121.3479 109.8025 108.522 77.0669 105.6166 105.3079 105.162 113.2667 113.144 113.336 105.2278 105.9733 118.9756 106.0507 108.9212 110.8565 105.8487 105.2903 118.9697 105.973 111.0334 108.8737 107.8033 113.8171 111.8897 107.5678 106.9919 108.4645 113.9769 112.2494 107.5273 108.4696 107.4787 106.7868 104.8255 106.0455 118.9268 106.2207 108.8809 111.1036 111.54 107.5945 114.182 106.761 108.7971 107.6271 107.3745 107.5961 107.8036 111.19 111.3894 111.2717 111.7454 108.7636 111.7591 108.0191 108.3659 108.0539 108.8402 111.7258 111.7825 107.9055 107.8311 108.6075 111.7636 108.7714 111.6913 108.0333 108.4478 107.9993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 1 1 26 26 27 27 23 23 -1 -2 140.0046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 146.2978 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 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 26 26 26 32 32 32 36 36 36 26 26 26 28 28 28 36 36 36 26 26 26 28 28 28 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 4 4 4 4 4 4 4 4 4 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 5 8 19 5 8 19 5 8 19 28 32 36 28 32 36 28 32 36 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 -59.9452 60.1706 -179.8507 75.7732 -164.111 -44.1323 -178.9349 -58.8191 61.1596 10.1585 -99.4605 151.6827 -150.6608 99.7202 -9.1366 110.6579 1.0389 -107.8179 -37.1271 74.9575 -159.4637 -151.872 -39.7874 85.7913 77.381 -170.5345 -44.9557 73.8737 -38.0992 -160.4206 -171.1969 76.8302 -45.4912 -40.5457 -152.5186 85.1599 -36.8809 75.2545 -158.8012 -151.6617 -39.5263 86.418 77.626 -170.2387 -44.2944 -178.5315 -59.3043 64.0937 60.9903 -179.7824 -56.3845 -55.3291 63.8981 -172.7039 -59.6006 64.2174 -178.6249 63.583 -172.5989 -55.4413 179.881 -56.301 60.8566 64.265 -178.9645 -59.582 -55.6015 61.169 -179.4485 -172.2451 -55.4746 63.9079 60.9039 -179.9376 -60.7274 178.3573 -62.4841 56.726 -56.9116 62.247 -178.5429 179.2249 -61.7197 60.2269 61.9062 -179.0384 -57.0918 -62.8912 56.1643 178.1109 60.8941 -179.9136 -60.8076 178.4504 -62.3574 56.7487 -56.8644 62.3279 -178.566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00097 0.00027 0.00215 0.00312 0.00324 0.00348 0.00376 0.00394 0.00443 0.00477 0.00725 0.00838 0.01220 0.01333 0.01361 0.02308 0.03316 0.03537 0.03557 0.03708 0.03747 0.04005 0.04047 0.04089 0.04115 0.04358 0.04374 0.04378 0.04393 0.04499 0.04538 0.04634 0.04652 0.04679 0.04692 0.04747 0.05041 0.05277 0.05741 0.06056 0.06080 0.07001 0.07920 0.07956 0.08321 0.09808 0.11567 0.11702 0.12067 0.12113 0.12161 0.12162 0.12191 0.12233 0.12522 0.12664 0.13174 0.13761 0.13919 0.14206 0.14690 0.14712 0.14789 0.15363 0.15925 0.16047 0.16091 0.16196 0.16295 0.16909 0.17886 0.18092 0.20667 0.22622 0.22875 0.26942 0.27155 0.29682 0.29716 0.29884 0.29967 0.30421 0.30987 0.32900 0.33028 0.33205 0.33680 0.33683 0.33895 0.34430 0.34500 0.34514 0.34559 0.34589 0.34629 0.34671 0.34717 0.34764 0.34791 0.34833 0.34865 0.34869 0.34913 0.34938 0.35003 0.35076 0.35109 0.35284 0.36234 0.36631 0.47995 R4 A74 D15 D14 A6 1 -0.71393 0.54847 0.24074 0.17844 0.12073 D18 D13 D12 A3 A73 Angle between quadratic step and forces= 79.26 degrees. 1 2 0.00098246 0.00000081 0.00000028 0.00000007 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 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 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 2.30219 2.30150 3.09681 8.85487 2.83220 2.82967 2.83120 2.07677 2.07709 2.88051 2.07592 2.07480 2.87923 2.07868 2.07314 2.07697 2.07357 2.07770 2.07942 2.07734 2.07704 2.87339 2.07561 2.07856 2.07395 4.18497 2.88157 2.88190 2.88097 2.07704 2.08580 2.07758 2.08554 2.07771 2.07875 2.07732 2.08581 2.07714 2.11664 1.91612 2.11792 1.91642 1.89407 1.34507 1.84336 1.83797 1.83542 1.97688 1.97473 1.97809 1.83657 1.84958 2.07652 1.85093 1.90103 1.93481 1.84741 1.83766 2.07641 1.84958 1.93790 1.90021 1.88152 1.98648 1.95284 1.87741 1.86736 1.89306 1.98927 1.95912 1.87671 1.89315 1.87586 1.86378 1.82955 1.85084 2.07566 1.85390 1.90033 1.93912 1.94674 1.87788 1.99285 1.86333 1.89887 1.87845 1.87404 1.87791 1.88153 1.94063 1.94411 1.94206 1.95032 1.89828 1.95056 1.88529 1.89134 1.88590 1.89962 1.94998 1.95097 1.88331 1.88201 1.89556 1.95064 1.89842 1.94938 1.88554 1.89277 1.88494 2.44354 2.55338 -1.04624 1.05018 -3.13899 1.32249 -2.86428 -0.77025 -3.12300 -1.02659 1.06744 0.17730 -1.73591 2.64736 -2.62953 1.74045 -0.15946 1.93135 0.01813 -1.88178 -0.64799 1.30826 -2.78317 -2.65067 -0.69442 1.49734 1.35055 -2.97639 -0.78462 1.28934 -0.66496 -2.79987 -2.98795 1.34094 -0.79397 -0.70766 -2.66195 1.48632 -0.64369 1.31344 -2.77160 -2.64700 -0.68986 1.50828 1.35483 -2.97123 -0.77308 -3.11596 -1.03505 1.11865 1.06448 -3.13780 -0.98409 -0.96568 1.11523 -3.01425 -1.04023 1.12081 -3.11759 1.10973 -3.01242 -0.96763 3.13952 -0.98264 1.06215 1.12164 -3.12352 -1.03990 -0.97043 1.06760 -3.13197 -3.00624 -0.96821 1.11540 1.06297 -3.14050 -1.05989 3.11292 -1.09055 0.99006 -0.99329 1.08641 -3.11616 3.12806 -1.07721 1.05116 1.08047 -3.12481 -0.99644 -1.09766 0.98025 3.10862 1.06280 -3.14008 -1.06129 3.11455 -1.08834 0.99045 -0.99247 1.08783 -3.11657 -0.00000 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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-0.00003 -0.00003 -0.00004 -0.00004 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00009 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00064 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00003 0.00011 0.00000 -0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00010 0.00081 0.00007 0.00008 0.00007 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00062 0.00082 0.00132 0.00049 0.00068 0.00118 0.00042 0.00061 0.00111 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00009 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00009 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 2.30219 2.30150 3.09682 8.85551 2.83220 2.82967 2.83120 2.07677 2.07709 2.88051 2.07592 2.07480 2.87923 2.07868 2.07314 2.07697 2.07357 2.07770 2.07942 2.07734 2.07704 2.87339 2.07560 2.07856 2.07395 4.18497 2.88157 2.88190 2.88097 2.07704 2.08580 2.07758 2.08554 2.07771 2.07875 2.07732 2.08580 2.07714 2.11662 1.91609 2.11803 1.91642 1.89404 1.34500 1.84335 1.83798 1.83543 1.97688 1.97474 1.97807 1.83657 1.84958 2.07651 1.85093 1.90103 1.93481 1.84741 1.83767 2.07642 1.84958 1.93789 1.90020 1.88153 1.98648 1.95284 1.87741 1.86736 1.89306 1.98927 1.95912 1.87670 1.89315 1.87585 1.86380 1.82955 1.85085 2.07566 1.85390 1.90033 1.93912 1.94673 1.87788 1.99285 1.86334 1.89886 1.87845 1.87405 1.87789 1.88154 1.94063 1.94411 1.94205 1.95032 1.89828 1.95057 1.88529 1.89135 1.88590 1.89962 1.94997 1.95098 1.88330 1.88202 1.89556 1.95064 1.89842 1.94938 1.88554 1.89277 1.88494 2.44344 2.55419 -1.04617 1.05025 -3.13892 1.32251 -2.86425 -0.77023 -3.12303 -1.02661 1.06741 0.17792 -1.73510 2.64868 -2.62904 1.74113 -0.15828 1.93176 0.01874 -1.88066 -0.64802 1.30822 -2.78320 -2.65071 -0.69446 1.49730 1.35052 -2.97642 -0.78465 1.28939 -0.66491 -2.79983 -2.98790 1.34098 -0.79393 -0.70761 -2.66191 1.48636 -0.64372 1.31341 -2.77163 -2.64702 -0.68989 1.50826 1.35480 -2.97125 -0.77311 -3.11587 -1.03496 1.11873 1.06458 -3.13770 -0.98400 -0.96558 1.11532 -3.01416 -1.04030 1.12073 -3.11766 1.10965 -3.01251 -0.96771 3.13943 -0.98272 1.06208 1.12153 -3.12361 -1.03999 -0.97052 1.06751 -3.13205 -3.00634 -0.96831 1.11531 1.06296 -3.14053 -1.05992 3.11290 -1.09058 0.99003 -0.99333 1.08637 -3.11620 3.12798 -1.07732 1.05105 1.08037 -3.12493 -0.99656 -1.09775 0.98014 3.10852 1.06270 -3.14019 -1.06139 3.11446 -1.08842 0.99037 -0.99256 1.08774 -3.11665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004937 0.000983 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.008204e-09 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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 26 27 27 27 28 28 28 32 32 32 36 36 36 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 27 28 32 36 29 30 31 33 34 35 37 38 39 1.2183 1.2179 1.6388 4.6858 1.4987 1.4974 1.4982 1.099 1.0991 1.5243 1.0985 1.0979 1.5236 1.1 1.0971 1.0991 1.0973 1.0995 1.1004 1.0993 1.0991 1.5205 1.0984 1.0999 1.0975 2.2146 1.5249 1.525 1.5245 1.0991 1.1038 1.0994 1.1036 1.0995 1.1 1.0993 1.1038 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 26 26 26 28 28 32 27 27 27 29 29 30 27 27 27 33 33 34 27 27 27 37 37 38 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 27 27 27 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 32 36 32 36 36 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 121.2746 109.7855 121.3479 109.8025 108.522 77.0669 105.6166 105.3079 105.162 113.2667 113.144 113.336 105.2278 105.9733 118.9756 106.0507 108.9212 110.8565 105.8487 105.2903 118.9697 105.973 111.0334 108.8737 107.8033 113.8171 111.8897 107.5678 106.9919 108.4645 113.9769 112.2494 107.5273 108.4696 107.4787 106.7868 104.8255 106.0455 118.9268 106.2207 108.8809 111.1036 111.54 107.5945 114.182 106.761 108.7971 107.6271 107.3745 107.5961 107.8036 111.19 111.3894 111.2717 111.7454 108.7636 111.7591 108.0191 108.3659 108.0539 108.8402 111.7258 111.7825 107.9055 107.8311 108.6075 111.7636 108.7714 111.6913 108.0333 108.4478 107.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 26 27 23 -1 140.0046 -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 2 2 2 3 3 3 26 26 26 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 26 26 26 32 32 32 36 36 36 26 26 26 28 28 28 36 36 36 26 26 26 28 28 28 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 4 4 4 4 4 4 4 4 4 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 5 8 19 5 8 19 5 8 19 28 32 36 28 32 36 28 32 36 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 -59.9452 60.1706 -179.8507 75.7732 -164.111 -44.1323 -178.9349 -58.8191 61.1596 10.1585 -99.4605 151.6827 -150.6608 99.7202 -9.1366 110.6579 1.0389 -107.8179 -37.1271 74.9575 -159.4637 -151.872 -39.7874 85.7913 77.381 -170.5345 -44.9557 73.8737 -38.0992 -160.4206 -171.1969 76.8302 -45.4912 -40.5457 -152.5186 85.1599 -36.8809 75.2545 -158.8012 -151.6617 -39.5263 86.418 77.626 -170.2387 -44.2944 -178.5315 -59.3043 64.0937 60.9903 -179.7824 -56.3845 -55.3291 63.8981 -172.7039 -59.6006 64.2174 -178.6249 63.583 -172.5989 -55.4413 179.881 -56.301 60.8566 64.265 -178.9645 -59.582 -55.6015 61.169 -179.4485 -172.2451 -55.4746 63.9079 60.9039 -179.9376 -60.7274 178.3573 -62.4841 56.726 -56.9116 62.247 -178.5429 179.2249 -61.7197 60.2269 61.9062 -179.0384 -57.0918 -62.8912 56.1643 178.1109 60.8941 -179.9136 -60.8076 178.4504 -62.3574 56.7487 -56.8644 62.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 338 A 324 A 324 549 338 62 61 1061.4911141454 39 39 39 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 -0.0362440016 0.000000 1.218267 0.000000 1.217903 2.123204 0.000000 1.638763 2.349749 2.349711 0.000000 2.500822 2.786619 2.934224 1.498738 0.000000 2.431684 2.739767 2.440138 2.078269 1.098977 0.000000 2.787486 2.585757 3.469329 2.088301 1.099149 1.756086 0.000000 2.494678 2.781753 3.545237 1.497396 2.502276 3.353906 2.549505 0.000000 2.767730 3.256941 3.742863 2.085045 3.405522 4.136761 3.595736 1.098529 0.000000 2.431429 2.226544 3.628694 2.077201 2.830604 3.547166 2.490894 1.097936 1.753863 0.000000 3.922278 4.306851 4.200701 2.604442 1.524299 2.148871 2.173619 3.376771 4.234065 3.958176 0.000000 4.604936 4.796751 4.812847 3.500316 2.135129 2.456953 2.449338 4.256440 5.200015 4.658345 1.099990 0.000000 4.457236 4.802906 4.934898 2.938884 2.208527 3.094225 2.591980 3.237876 4.070485 3.914068 1.097060 1.772568 0.000000 4.216766 4.843326 4.237038 2.943960 2.186474 2.488565 3.095247 3.932071 4.596466 4.660217 1.099084 1.767648 1.781936 0.000000 3.919650 4.088532 4.897719 2.602626 3.015533 4.081937 2.928188 1.523623 2.174775 2.146896 3.265574 4.066891 2.650468 3.943367 0.000000 4.456087 4.856091 5.268706 2.941766 3.342861 4.395885 3.546680 2.210030 2.594099 3.093850 3.174899 4.069488 2.388021 3.619481 1.097284 0.000000 4.228148 4.189480 5.174987 2.948769 2.806940 3.882978 2.452272 2.190624 3.099149 2.491817 2.909779 3.461351 2.264747 3.805254 1.099470 1.782489 0.000000 4.596017 4.636918 5.672010 3.496206 4.036148 5.077823 3.799786 2.131219 2.447662 2.450196 4.348340 5.095265 3.671390 5.035768 1.100382 1.772055 1.765929 0.000000 2.492886 3.562134 2.644777 1.498207 2.501187 2.833829 3.405705 2.502829 2.552665 3.356399 3.010396 4.033564 3.328935 2.795587 3.370772 3.233203 3.929518 4.251274 0.000000 2.412022 3.579406 2.487448 2.072650 3.349116 3.543744 4.134582 2.832470 2.496083 3.550753 4.075882 5.073916 4.383280 3.870222 3.956727 3.913768 4.661615 4.657891 1.099282 0.000000 2.782584 3.859532 2.479205 2.088780 2.546871 2.495703 3.596114 3.406686 3.600489 4.141776 2.915169 3.791198 3.525418 2.429016 4.224465 4.060855 4.589208 5.192162 1.099123 1.758268 0.000000 3.909711 4.877795 4.165009 2.600079 3.377725 3.965702 4.230464 3.005508 2.919134 4.072225 3.269351 4.352519 3.165396 2.917421 3.250307 2.636819 3.932443 4.051144 1.520532 2.145282 2.173379 0.000000 4.194652 5.067330 4.675381 2.935000 3.933084 4.663281 4.592545 2.788078 2.427949 3.861633 3.956068 5.047812 3.625920 3.821261 2.900665 2.265914 3.801849 3.449749 2.178250 2.474108 3.090561 1.098363 0.000000 4.587675 5.668673 4.608407 3.494637 4.256362 4.665521 5.196597 4.028152 3.793548 5.070893 4.067925 5.097816 4.057186 3.465413 4.332711 3.654982 5.023169 5.079428 2.129076 2.451110 2.447242 1.099927 1.764381 0.000000 4.456126 5.290518 4.735635 2.941812 3.248288 3.934327 4.072614 3.325582 3.530223 4.379066 2.664510 3.684814 2.381065 2.291028 3.144765 2.355993 3.594795 4.037686 2.209903 3.094571 2.597694 1.097487 1.785416 1.773534 0.000000 4.685795 5.420371 5.202474 4.604883 6.091707 6.560382 6.493793 4.133246 3.046383 4.587288 6.841316 7.895457 6.726239 6.843879 4.996717 5.023507 6.042115 4.960619 4.188172 3.381154 5.100790 4.260122 3.564717 4.434912 5.254230 0.000000 6.308847 6.923774 6.999914 5.775538 7.123736 7.839185 7.433173 4.905096 3.898846 5.453972 7.563397 8.623224 7.128930 7.629414 5.138940 4.962984 6.228101 4.771756 5.408213 4.933867 6.427519 4.897548 3.881808 5.111465 5.643744 2.214592 0.000000 6.764732 7.138976 7.619778 6.360303 7.667250 8.431557 7.767742 5.237599 4.302075 5.525306 8.231693 9.230267 7.746130 8.477781 5.405888 5.468456 6.423585 4.767713 6.321718 5.873377 7.392279 5.971744 4.930672 6.369709 6.641346 3.040798 1.524864 0.000000 7.121359 7.463563 7.931018 6.949656 8.319019 9.000488 8.406782 5.895334 4.913566 6.066403 9.013534 10.012735 8.611943 9.249884 6.257358 6.404869 7.264717 5.640018 6.917686 6.329487 7.957058 6.726066 5.738552 7.067420 7.485862 3.183780 2.185210 1.099121 0.000000 7.705200 8.054251 8.587691 7.160055 8.387424 9.221932 8.459883 5.968093 5.115932 6.286520 8.818540 9.798356 8.221844 9.078290 5.887305 5.862979 6.863389 5.147272 7.115185 6.763512 8.193197 6.590774 5.506873 6.979205 7.148780 4.053986 2.150874 1.103756 1.782383 0.000000 6.139097 6.372036 7.103869 5.745567 6.983509 7.778629 6.963156 4.494357 3.661666 4.649810 7.620102 8.566029 7.133300 7.988287 4.645430 4.883850 5.602735 3.921246 5.946097 5.588240 7.035873 5.730685 4.721097 6.301360 6.333668 3.182243 2.185599 1.099409 1.782765 1.783008 0.000000 6.178970 6.820976 6.893856 5.272491 6.445082 7.272537 6.789500 4.388446 3.578773 5.130788 6.618110 7.661565 6.043607 6.676214 4.245648 3.831060 5.304714 3.948502 4.871257 4.697889 5.888994 4.029037 2.947156 4.326561 4.563084 3.045016 1.525035 2.516362 3.483254 2.766128 2.764035 0.000000 7.184336 7.764212 7.937677 6.193800 7.263851 8.154294 7.550943 5.220608 4.509728 5.930507 7.305402 8.307742 6.609892 7.392331 4.818445 4.342418 5.804396 4.377896 5.840922 5.754449 6.843568 4.868023 3.800722 5.150483 5.238138 4.057548 2.151913 2.762482 3.776070 2.552616 3.109984 1.103620 0.000000 6.146569 6.943460 6.699374 5.156479 6.292465 7.054939 6.801625 4.556086 3.794210 5.447116 6.327415 7.395284 5.811455 6.211510 4.463645 3.850053 5.499415 4.423503 4.466215 4.326788 5.383918 3.433752 2.454739 3.507558 3.992061 3.197530 2.185389 3.483507 4.341793 3.775791 3.781249 1.099478 1.781277 0.000000 5.471159 6.003759 6.300352 4.484639 5.585462 6.477126 5.828865 3.445262 2.755810 4.162512 5.802915 6.811967 5.195781 6.001625 3.192180 2.892718 4.247819 2.849800 4.337332 4.307380 5.399710 3.614184 2.527091 4.178256 4.052113 3.183125 2.186515 2.767510 3.780856 3.121593 2.559305 1.100028 1.780879 1.786267 0.000000 7.522699 8.238950 8.068440 7.027906 8.390641 9.046902 8.800220 6.310702 5.289463 6.912657 8.747620 9.830923 8.330146 8.675518 6.545921 6.238493 7.638521 6.229646 6.432110 5.877282 7.360235 5.807318 4.868280 5.758065 6.579118 3.048485 1.524545 2.518953 2.768668 2.767547 3.485390 2.517327 2.771967 2.760689 3.484885 0.000000 7.506890 8.352225 7.911563 6.958512 8.294472 8.890975 8.830596 6.447147 5.453000 7.167285 8.554265 9.650059 8.190234 8.346672 6.713946 6.277109 7.800820 6.565120 6.146820 5.595044 6.977679 5.431913 4.608580 5.188635 6.221274 3.194088 2.185267 3.485343 3.782538 3.779691 4.342772 2.766397 3.125690 2.553745 3.779940 1.099270 0.000000 8.387971 9.057562 8.993665 7.767264 9.062454 9.795336 9.429964 6.942075 5.981865 7.552128 9.308136 10.373545 8.781346 9.264876 6.963039 6.596550 8.027434 6.542948 7.214080 6.766271 8.162939 6.438754 5.449155 6.415805 7.088888 4.059876 2.150699 2.768503 3.121021 2.558080 3.780113 2.766185 2.562119 3.109126 3.780596 1.103761 1.782667 0.000000 7.857859 8.539640 8.371557 7.576496 9.002111 9.590088 9.385480 6.882401 5.812265 7.372889 9.495832 10.579169 9.150276 9.435585 7.281280 7.084895 8.376018 6.939849 7.021627 6.334501 7.928151 6.579018 5.684892 6.513020 7.430650 3.192115 2.184294 2.766521 2.561167 3.117001 3.781144 3.483589 3.782228 3.776458 4.342227 1.099173 1.783613 1.782205 0.000000 C10H26BIN(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 0 271.82917 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.7517,-2.0123,-.9288;3.1772,-1.997,-2.0702;3.1427,-2.834,-.1192;2.8431,-.5092,-.2825;4.296,-.1431,-.3162;4.8338,-1.075,-.0923;4.5238,.0947,-1.3649;1.9952,.353,-1.1657;.9545,.0925,-.9296;2.1743,-.0125,-2.1854;4.8026,.9551,.6116;5.8768,1.0903,.4176;4.3137,1.9251,.4583;4.6999,.677,1.67;2.2003,1.8626,-1.1401;2.0393,2.3178,-.1548;3.1979,2.1533,-1.4993;1.4707,2.3079,-1.8331;2.3026,-.6469,1.108;1.4825,-1.3736,1.0203;3.0907,-1.1424,1.6925;1.7877,.5922,1.8231;.9101,1.0152,1.3158;1.4566,.284,2.8257;2.5383,1.3829,1.9494;-1.7253,-1.0038,.0176;-2.7344,.9671,-.0196;-3.1594,1.234,-1.4596;-3.862,.4716,-1.8247;-3.6652,2.214,-1.5047;-2.2966,1.2642,-2.1402;-1.7294,2.0088,.4605;-2.2077,3.0031,.4367;-1.4039,1.8149,1.4927;-.8405,2.047,-.1864;-3.9397,.8914,.9109;-3.6422,.6721,1.9461;-4.4562,1.8668,.9032;-4.6568,.1247,.5852; 0.8641429 0.2317901 0.2131252 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= 337 337 337 337 337 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -773.562357026112 -773.562357026 1 0.7528 5.830963993920e+02 -3.850050806369e+03 1.431937179807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572626672 LenY= 1572511987 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. 0.7528 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11777 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 1.46D+02 3.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 9.89D+00 8.28D-01. 117 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 2.76D-01 7.20D-02. 117 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 3.67D-03 6.30D-03. 117 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 3.16D-05 5.26D-04. 117 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 2.22D-07 4.45D-05. 111 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.83D-09 3.32D-06. 33 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 1.62D-11 2.79D-07. 3 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 1.34D-13 2.16D-08. 2 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 1.18D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 851 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.87 Bohr**3. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -773.562357 0.752796 0. 0.750005 1.296E-9 5.59E-7 0.3534778 0.3717538 -773.1906032 -773.189659 -773.2576654 8.1961507,-9.0014792,0.8053285,6.5569389,-3.0313178,3.9169467 C01 [X(C10H26B1I1N1)] -0.4462616 2.2931585 -1.5235499 -0.2238589 0.0014478 0.0890554 0.0330573 0.4860075 -0.1173673 0.1402732 -0.1120482 0.3145379 -0.0835002 0.1219646 0.0358189 0.0469657 -0.279751 -0.0310528 0.0387896 -0.1536461 -0.2493271 -0.1685626 0.0345622 -0.1981362 -0.0428434 -0.1710114 -0.0423324 -0.1203106 0.0427111 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AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.5503,-2.1475,1.1306;2.7759,-3.0659,.3626;3.1519,-2.0421,2.1842;2.5951,-.7235,.3208;3.9774,-.6275,-.2503;4.6366,-1.0607,.5149;4.002,-1.3225,-1.1015;1.529,-.8299,-.7253;.574,-.731,-.1916;1.5719,-1.8688,-1.0778;4.5175,.7405,-.651;5.5251,.5954,-1.0677;3.9141,1.2491,-1.413;4.6212,1.4096,.2147;1.5814,.1018,-1.9298;1.5415,1.1674,-1.6713;2.4705,-.0725,-2.5525;.7052,-.119,-2.5578;2.3106,.3238,1.3537;1.5653,-.1334,2.0199;3.2311,.4243,1.9459;1.7991,1.6825,.9019;.8109,1.6044,.4287;1.6725,2.3054,1.7996;2.4761,2.2142,.2212;-1.7855,-.4702,1.7178;-2.9812,.7803,.3354;-3.6649,-.159,-.6523;-4.3375,-.8645,-.1445;-4.2679,.4422,-1.3547;-2.9351,-.7364,-1.2376;-2.0211,1.7264,-.3778;-2.595,2.3511,-1.0837;-1.5103,2.3965,.3285;-1.2609,1.1785,-.9541;-4.0007,1.5504,1.1672;-3.5142,2.2094,1.9004;-4.6075,2.1789,.4926;-4.6806,.8742,1.7045; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C10H26BIN)] 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 0 271.82917 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.5503,-2.1475,1.1306;2.7759,-3.0659,.3626;3.1519,-2.0421,2.1842;2.5951,-.7235,.3208;3.9774,-.6275,-.2503;4.6366,-1.0607,.5149;4.002,-1.3225,-1.1015;1.529,-.8299,-.7253;.574,-.731,-.1916;1.5719,-1.8688,-1.0778;4.5175,.7405,-.651;5.5251,.5954,-1.0677;3.9141,1.2491,-1.413;4.6212,1.4096,.2147;1.5814,.1018,-1.9298;1.5415,1.1674,-1.6713;2.4705,-.0725,-2.5525;.7052,-.119,-2.5578;2.3106,.3238,1.3537;1.5653,-.1334,2.0199;3.2311,.4243,1.9459;1.7991,1.6825,.9019;.8109,1.6044,.4287;1.6725,2.3054,1.7996;2.4761,2.2142,.2212;-1.7855,-.4702,1.7178;-2.9812,.7803,.3354;-3.6649,-.159,-.6523;-4.3375,-.8645,-.1445;-4.2679,.4422,-1.3547;-2.9351,-.7364,-1.2376;-2.0211,1.7264,-.3778;-2.595,2.3511,-1.0837;-1.5103,2.3965,.3285;-1.2609,1.1785,-.9541;-4.0007,1.5504,1.1672;-3.5142,2.2094,1.9004;-4.6075,2.1789,.4926;-4.6806,.8742,1.7045; chk=90_tBuI_TS.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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 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 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 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: "90_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 881 A 786 A 786 1163 881 62 61 1061.4911141454 39 39 39 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 -0.0362440016 0.000000 1.218267 0.000000 1.217903 2.123204 0.000000 1.638763 2.349749 2.349711 0.000000 2.500822 2.786619 2.934224 1.498738 0.000000 2.431684 2.739767 2.440138 2.078269 1.098977 0.000000 2.787486 2.585757 3.469329 2.088301 1.099149 1.756086 0.000000 2.494678 2.781753 3.545237 1.497396 2.502276 3.353906 2.549505 0.000000 2.767730 3.256941 3.742863 2.085045 3.405522 4.136761 3.595736 1.098529 0.000000 2.431429 2.226544 3.628694 2.077201 2.830604 3.547166 2.490894 1.097936 1.753863 0.000000 3.922278 4.306851 4.200701 2.604442 1.524299 2.148871 2.173619 3.376771 4.234065 3.958176 0.000000 4.604936 4.796751 4.812847 3.500316 2.135129 2.456953 2.449338 4.256440 5.200015 4.658345 1.099990 0.000000 4.457236 4.802906 4.934898 2.938884 2.208527 3.094225 2.591980 3.237876 4.070485 3.914068 1.097060 1.772568 0.000000 4.216766 4.843326 4.237038 2.943960 2.186474 2.488565 3.095247 3.932071 4.596466 4.660217 1.099084 1.767648 1.781936 0.000000 3.919650 4.088532 4.897719 2.602626 3.015533 4.081937 2.928188 1.523623 2.174775 2.146896 3.265574 4.066891 2.650468 3.943367 0.000000 4.456087 4.856091 5.268706 2.941766 3.342861 4.395885 3.546680 2.210030 2.594099 3.093850 3.174899 4.069488 2.388021 3.619481 1.097284 0.000000 4.228148 4.189480 5.174987 2.948769 2.806940 3.882978 2.452272 2.190624 3.099149 2.491817 2.909779 3.461351 2.264747 3.805254 1.099470 1.782489 0.000000 4.596017 4.636918 5.672010 3.496206 4.036148 5.077823 3.799786 2.131219 2.447662 2.450196 4.348340 5.095265 3.671390 5.035768 1.100382 1.772055 1.765929 0.000000 2.492886 3.562134 2.644777 1.498207 2.501187 2.833829 3.405705 2.502829 2.552665 3.356399 3.010396 4.033564 3.328935 2.795587 3.370772 3.233203 3.929518 4.251274 0.000000 2.412022 3.579406 2.487448 2.072650 3.349116 3.543744 4.134582 2.832470 2.496083 3.550753 4.075882 5.073916 4.383280 3.870222 3.956727 3.913768 4.661615 4.657891 1.099282 0.000000 2.782584 3.859532 2.479205 2.088780 2.546871 2.495703 3.596114 3.406686 3.600489 4.141776 2.915169 3.791198 3.525418 2.429016 4.224465 4.060855 4.589208 5.192162 1.099123 1.758268 0.000000 3.909711 4.877795 4.165009 2.600079 3.377725 3.965702 4.230464 3.005508 2.919134 4.072225 3.269351 4.352519 3.165396 2.917421 3.250307 2.636819 3.932443 4.051144 1.520532 2.145282 2.173379 0.000000 4.194652 5.067330 4.675381 2.935000 3.933084 4.663281 4.592545 2.788078 2.427949 3.861633 3.956068 5.047812 3.625920 3.821261 2.900665 2.265914 3.801849 3.449749 2.178250 2.474108 3.090561 1.098363 0.000000 4.587675 5.668673 4.608407 3.494637 4.256362 4.665521 5.196597 4.028152 3.793548 5.070893 4.067925 5.097816 4.057186 3.465413 4.332711 3.654982 5.023169 5.079428 2.129076 2.451110 2.447242 1.099927 1.764381 0.000000 4.456126 5.290518 4.735635 2.941812 3.248288 3.934327 4.072614 3.325582 3.530223 4.379066 2.664510 3.684814 2.381065 2.291028 3.144765 2.355993 3.594795 4.037686 2.209903 3.094571 2.597694 1.097487 1.785416 1.773534 0.000000 4.685795 5.420371 5.202474 4.604883 6.091707 6.560382 6.493793 4.133246 3.046383 4.587288 6.841316 7.895457 6.726239 6.843879 4.996717 5.023507 6.042115 4.960619 4.188172 3.381154 5.100790 4.260122 3.564717 4.434912 5.254230 0.000000 6.308847 6.923774 6.999914 5.775538 7.123736 7.839185 7.433173 4.905096 3.898846 5.453972 7.563397 8.623224 7.128930 7.629414 5.138940 4.962984 6.228101 4.771756 5.408213 4.933867 6.427519 4.897548 3.881808 5.111465 5.643744 2.214592 0.000000 6.764732 7.138976 7.619778 6.360303 7.667250 8.431557 7.767742 5.237599 4.302075 5.525306 8.231693 9.230267 7.746130 8.477781 5.405888 5.468456 6.423585 4.767713 6.321718 5.873377 7.392279 5.971744 4.930672 6.369709 6.641346 3.040798 1.524864 0.000000 7.121359 7.463563 7.931018 6.949656 8.319019 9.000488 8.406782 5.895334 4.913566 6.066403 9.013534 10.012735 8.611943 9.249884 6.257358 6.404869 7.264717 5.640018 6.917686 6.329487 7.957058 6.726066 5.738552 7.067420 7.485862 3.183780 2.185210 1.099121 0.000000 7.705200 8.054251 8.587691 7.160055 8.387424 9.221932 8.459883 5.968093 5.115932 6.286520 8.818540 9.798356 8.221844 9.078290 5.887305 5.862979 6.863389 5.147272 7.115185 6.763512 8.193197 6.590774 5.506873 6.979205 7.148780 4.053986 2.150874 1.103756 1.782383 0.000000 6.139097 6.372036 7.103869 5.745567 6.983509 7.778629 6.963156 4.494357 3.661666 4.649810 7.620102 8.566029 7.133300 7.988287 4.645430 4.883850 5.602735 3.921246 5.946097 5.588240 7.035873 5.730685 4.721097 6.301360 6.333668 3.182243 2.185599 1.099409 1.782765 1.783008 0.000000 6.178970 6.820976 6.893856 5.272491 6.445082 7.272537 6.789500 4.388446 3.578773 5.130788 6.618110 7.661565 6.043607 6.676214 4.245648 3.831060 5.304714 3.948502 4.871257 4.697889 5.888994 4.029037 2.947156 4.326561 4.563084 3.045016 1.525035 2.516362 3.483254 2.766128 2.764035 0.000000 7.184336 7.764212 7.937677 6.193800 7.263851 8.154294 7.550943 5.220608 4.509728 5.930507 7.305402 8.307742 6.609892 7.392331 4.818445 4.342418 5.804396 4.377896 5.840922 5.754449 6.843568 4.868023 3.800722 5.150483 5.238138 4.057548 2.151913 2.762482 3.776070 2.552616 3.109984 1.103620 0.000000 6.146569 6.943460 6.699374 5.156479 6.292465 7.054939 6.801625 4.556086 3.794210 5.447116 6.327415 7.395284 5.811455 6.211510 4.463645 3.850053 5.499415 4.423503 4.466215 4.326788 5.383918 3.433752 2.454739 3.507558 3.992061 3.197530 2.185389 3.483507 4.341793 3.775791 3.781249 1.099478 1.781277 0.000000 5.471159 6.003759 6.300352 4.484639 5.585462 6.477126 5.828865 3.445262 2.755810 4.162512 5.802915 6.811967 5.195781 6.001625 3.192180 2.892718 4.247819 2.849800 4.337332 4.307380 5.399710 3.614184 2.527091 4.178256 4.052113 3.183125 2.186515 2.767510 3.780856 3.121593 2.559305 1.100028 1.780879 1.786267 0.000000 7.522699 8.238950 8.068440 7.027906 8.390641 9.046902 8.800220 6.310702 5.289463 6.912657 8.747620 9.830923 8.330146 8.675518 6.545921 6.238493 7.638521 6.229646 6.432110 5.877282 7.360235 5.807318 4.868280 5.758065 6.579118 3.048485 1.524545 2.518953 2.768668 2.767547 3.485390 2.517327 2.771967 2.760689 3.484885 0.000000 7.506890 8.352225 7.911563 6.958512 8.294472 8.890975 8.830596 6.447147 5.453000 7.167285 8.554265 9.650059 8.190234 8.346672 6.713946 6.277109 7.800820 6.565120 6.146820 5.595044 6.977679 5.431913 4.608580 5.188635 6.221274 3.194088 2.185267 3.485343 3.782538 3.779691 4.342772 2.766397 3.125690 2.553745 3.779940 1.099270 0.000000 8.387971 9.057562 8.993665 7.767264 9.062454 9.795336 9.429964 6.942075 5.981865 7.552128 9.308136 10.373545 8.781346 9.264876 6.963039 6.596550 8.027434 6.542948 7.214080 6.766271 8.162939 6.438754 5.449155 6.415805 7.088888 4.059876 2.150699 2.768503 3.121021 2.558080 3.780113 2.766185 2.562119 3.109126 3.780596 1.103761 1.782667 0.000000 7.857859 8.539640 8.371557 7.576496 9.002111 9.590088 9.385480 6.882401 5.812265 7.372889 9.495832 10.579169 9.150276 9.435585 7.281280 7.084895 8.376018 6.939849 7.021627 6.334501 7.928151 6.579018 5.684892 6.513020 7.430650 3.192115 2.184294 2.766521 2.561167 3.117001 3.781144 3.483589 3.782228 3.776458 4.342227 1.099173 1.783613 1.782205 0.000000 C10H26BIN(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 0 271.82917 AuxInfo=1/0/N:11,15,22,5,8,19,1,4;28,32,36,27,26/E:(1,2,3)(4,5,6);(1,2,3)/CRV:8.4;/rA:39nBHHN4CHHCHHCHHHCHHHCHHCHHHICCHHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;;s26;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:2.7517,-2.0123,-.9288;3.1772,-1.997,-2.0702;3.1427,-2.834,-.1192;2.8431,-.5092,-.2825;4.296,-.1431,-.3162;4.8338,-1.075,-.0923;4.5238,.0947,-1.3649;1.9952,.353,-1.1657;.9545,.0925,-.9296;2.1743,-.0125,-2.1854;4.8026,.9551,.6116;5.8768,1.0903,.4176;4.3137,1.9251,.4583;4.6999,.677,1.67;2.2003,1.8626,-1.1401;2.0393,2.3178,-.1548;3.1979,2.1533,-1.4993;1.4707,2.3079,-1.8331;2.3026,-.6469,1.108;1.4825,-1.3736,1.0203;3.0907,-1.1424,1.6925;1.7877,.5922,1.8231;.9101,1.0152,1.3158;1.4566,.284,2.8257;2.5383,1.3829,1.9494;-1.7253,-1.0038,.0176;-2.7344,.9671,-.0196;-3.1594,1.234,-1.4596;-3.862,.4716,-1.8247;-3.6652,2.214,-1.5047;-2.2966,1.2642,-2.1402;-1.7294,2.0088,.4605;-2.2077,3.0031,.4367;-1.4039,1.8149,1.4927;-.8405,2.047,-.1864;-3.9397,.8914,.9109;-3.6422,.6721,1.9461;-4.4562,1.8668,.9032;-4.6568,.1247,.5852; 0.8641429 0.2317901 0.2131252 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= 874 874 874 874 874 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -773.838520410342 -773.899327877779 -0.060807467437 -774.088337147867 -0.189009270089 -774.089164918929 -0.000827771061 -774.089229423670 -0.000064504741 -774.089238970616 -0.000009546946 -774.089239584409 -0.000000613793 -774.089239705944 -0.000000121535 -774.089239736355 -0.000000030411 -774.089239745840 -0.000000009485 -774.089239747381 -0.000000001542 -774.089239747586 -0.000000000204 -774.089239747638 -0.000000000053 -774.089239747658 -0.000000000019 -774.089239748 14 0.7529 5.866733227670e+02 -3.854690025468e+03 1.432472592809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571292458 LenY= 1570515416 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. 0.7529 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 B H H N C H H C H H C H H H C H H H C H H C H H H I C C H H H C H H H C H H H 11 1 1 14 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 0.13889 -0.00423 -0.00420 -0.00931 0.04456 0.00099 -0.00010 0.01868 0.00059 0.00033 0.01391 0.00009 -0.00005 -0.00012 0.00502 -0.00004 0.00005 -0.00010 0.01520 -0.00065 -0.00020 -0.00011 0.00028 -0.00002 0.00047 0.00005 0.00180 -0.00013 0.00001 0.00007 0.00001 -0.00015 0.00004 0.00001 0.00000 0.00022 0.00002 0.00021 0.00003 199.22319 -18.91320 -18.75886 -3.00846 50.09901 4.41439 -0.46746 21.00459 2.63037 1.46971 15.64042 0.39192 -0.21461 -0.53937 5.64121 -0.16938 0.21083 -0.46123 17.09208 -2.90454 -0.88696 -0.12235 1.23970 -0.09812 2.12215 0.04302 2.02540 -0.14380 0.05298 0.31817 0.03036 -0.16576 0.19623 0.04786 0.01329 0.24196 0.10989 0.93492 0.13281 71.08779 -6.74870 -6.69363 -1.07349 17.87657 1.57516 -0.16680 7.49496 0.93858 0.52443 5.58089 0.13985 -0.07658 -0.19246 2.01292 -0.06044 0.07523 -0.16458 6.09888 -1.03641 -0.31649 -0.04366 0.44236 -0.03501 0.75724 0.01535 0.72271 -0.05131 0.01890 0.11353 0.01083 -0.05915 0.07002 0.01708 0.00474 0.08634 0.03921 0.33360 0.04739 66.45370 -6.30876 -6.25728 -1.00352 16.71123 1.47248 -0.15593 7.00638 0.87740 0.49024 5.21708 0.13073 -0.07158 -0.17992 1.88170 -0.05650 0.07033 -0.15385 5.70130 -0.96885 -0.29586 -0.04081 0.41352 -0.03273 0.70787 0.01435 0.67560 -0.04797 0.01767 0.10613 0.01013 -0.05529 0.06546 0.01596 0.00443 0.08071 0.03666 0.31186 0.04430 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 0.423164 0.011281 0.010101 0.005731 0.002227 0.006470 -0.000128 -0.006378 -0.001130 -0.007628 -0.005269 0.001635 -0.000942 -0.001217 -0.004868 -0.001701 -0.001105 -0.001317 -0.000106 -0.007421 -0.003159 -0.002260 -0.001184 -0.001299 -0.001309 0.002996 0.000083 0.000580 0.000744 0.000326 0.000576 0.000269 0.000099 0.000130 0.000108 0.000720 0.000385 0.000344 0.000694 -0.212880 -0.038440 -0.003267 -0.003637 0.011375 0.000869 0.002625 0.015098 0.010130 0.009267 0.006769 0.000016 0.002676 -0.000519 0.010138 0.002903 0.002949 0.002732 -0.002621 -0.005235 -0.003309 0.001034 0.001479 -0.000404 0.001041 -0.002183 0.003953 -0.000137 -0.000335 0.000008 0.000002 0.000407 0.000353 0.000216 0.000953 -0.000398 -0.000293 -0.000071 -0.000304 -0.210284 0.027159 -0.006835 -0.002094 -0.013601 -0.007338 -0.002496 -0.008720 -0.009000 -0.001638 -0.001501 -0.001651 -0.001734 0.001736 -0.005269 -0.001202 -0.001844 -0.001415 0.002727 0.012655 0.006468 0.001226 -0.000295 0.001703 0.000269 -0.000812 -0.004035 -0.000442 -0.000409 -0.000334 -0.000577 -0.000676 -0.000452 -0.000346 -0.001061 -0.000321 -0.000092 -0.000272 -0.000389 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 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-0.000189 -0.000052 -0.000104 -0.000340 0.000371 0.000230 0.000678 0.000358 0.000242 0.000181 0.000101 0.000051 -0.1051 0.916 0.3871 -0.0198 -0.3911 0.9201 0.9943 0.0891 0.0592 -0.2192 -0.2114 0.4306 -37.538 -36.187 73.725 -13.394 -12.913 26.307 -12.521 -12.071 24.592 1 B 11 -0.0961 0.995 -0.0274 0.8445 0.0961 0.5269 -0.5269 -0.0275 0.8495 -0.0389 0.0019 0.0369 -20.741 1.04 19.701 -7.401 0.371 7.03 -6.919 0.347 6.572 2 H 1 -0.1074 0.6664 0.7378 0.8634 0.4305 -0.2632 0.493 -0.6087 0.6216 -0.0389 0.0022 0.0367 -20.74 1.169 19.571 -7.401 0.417 6.984 -6.918 0.39 6.528 3 H 1 -0.497 0.7579 0.4226 0.0374 -0.4678 0.883 0.867 0.4546 0.2041 -0.0099 -0.001 0.0109 -0.38 -0.039 0.419 -0.136 -0.014 0.15 -0.127 -0.013 0.14 4 N 14 -0.1783 0.1001 0.9789 0.7785 -0.594 0.2026 0.6017 0.7982 0.028 -0.0138 -0.0096 0.0234 -1.852 -1.283 3.135 -0.661 -0.458 1.119 -0.618 -0.428 1.046 5 C 13 -0.3292 -0.1648 0.9298 -0.4343 0.9007 0.0059 0.8384 0.4019 0.3681 -0.0102 -8.0E-4 0.011 -5.448 -0.413 5.861 -1.944 -0.147 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 CECILIA 2024-09-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-774.0892397 S2=0.752939 S2-1=0. S2A=0.750006 RMSD=5.372e-09 Dipole=-0.4150588,2.2377366,-1.5106068 Quadrupole=8.2361636,-8.8200907,0.5839271,6.2665406,-2.8305467,3.9700342 PG=C01 [X(C10H26B1I1N1)] 0 2.5502654928 -2.1475358396 1.1305554187 0 2.7759178498 -3.0659393504 0.3625765612 0 3.1518834498 -2.0421106609 2.1842295888 0 2.5950908084 -0.723532039 0.3207724687 0 3.9774251637 -0.6275000925 -0.2503195763 0 4.636617157 -1.0607152056 0.5148875603 0 4.0020194894 -1.3225454445 -1.1014568571 0 1.5290010721 -0.8299138013 -0.7253298689 0 0.5739825207 -0.7309699174 -0.1915558648 0 1.5718848133 -1.8688418519 -1.0778258924 0 4.5174761496 0.74045817 -0.650970392 0 5.5250749746 0.595375518 -1.0677122599 0 3.9140590097 1.2491408602 -1.4129872606 0 4.6212352873 1.4096333671 0.214722379 0 1.581370605 0.1017594211 -1.9297667049 0 1.5414524969 1.1674099797 -1.6712543897 0 2.4705408647 -0.0725116839 -2.5525353165 0 0.7052321541 -0.1190081567 -2.5578455054 0 2.3106191876 0.3237523035 1.3536791669 0 1.5652849293 -0.1334174438 2.019932003 0 3.2310970537 0.4243361455 1.9458563047 0 1.7990600059 1.6825095559 0.901900106 0 0.8109449849 1.6044292234 0.4286832474 0 1.6725226347 2.3054111786 1.7995761873 0 2.4761332314 2.2141859422 0.221187184 0 -1.7854555264 -0.4702218193 1.7177667158 0 -2.981216919 0.7802674966 0.3354314105 0 -3.6649316013 -0.158966166 -0.6522847173 0 -4.3375431751 -0.8644918385 -0.1444511533 0 -4.2678802762 0.4421820954 -1.3546734876 0 -2.9350871776 -0.7364077066 -1.237594447 0 -2.0210822908 1.7263763231 -0.3778376543 0 -2.5950093706 2.3510957691 -1.0837482917 0 -1.5103173485 2.3965386523 0.3284578378 0 -1.2609361542 1.1785043764 -0.9540985121 0 -4.000690159 1.5503884419 1.1671918929 0 -3.514244636 2.2093576131 1.9003520712 0 -4.6074694951 2.1788795922 0.4925769056 0 -4.6805981567 0.8742377926 1.7045238922