Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 20-Jul-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 FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 271.82917 0 2 AuxInfo=1/0/N:11,15,22,32,36,5,8,19,28,27,1,26,4,31/E:(1,2,3)(4,5)(6,7,8)/CRV:10.3,11.4,12.2,13.4,14.2/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHI2C3CHHH2CHHHCHHH/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;;s27;s28;s28;s26s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:-2.214,-.0096,-.7865;-2.7591,-.9851,-.4076;-2.7779,.9415,-.3744;-.6657,-.0039,-.2463;-.7581,-.2395,1.2319;-1.6564,.3054,1.5539;-.9907,-1.3067,1.3538;.0164,-1.1158,-.9816;.1711,-.749,-2.0059;-.7326,-1.9149,-1.0584;.411,.1669,2.1213;.1576,-.1105,3.1551;1.3556,-.3299,1.8679;.5747,1.2537,2.1123;1.3018,-1.6974,-.4068;2.11,-.9648,-.2904;1.134,-2.1885,.5622;1.6566,-2.4733,-1.101;-.1302,1.3503,-.5958;-.582,1.5871,-1.5701;-.5782,2.0495,.1243;1.3764,1.5478,-.68;1.8243,.9547,-1.4898;1.5616,2.6054,-.9187;1.9094,1.3222,.2521;-2.2233,.0284,-2.9962;-3.3729,-1.0486,-5.5431;-4.4361,-.9196,-4.5025;-5.2901,-.3309,-4.8658;-4.8056,-1.9018,-4.1765;-4.0253,-.4005,-3.6114;-2.3241,-2.0886,-5.3592;-2.7093,-2.9735,-4.8341;-1.9037,-2.415,-6.3248;-1.4798,-1.6733,-4.7701;-3.0113,.1414,-6.3581;-3.0317,-.1084,-7.4335;-3.6999,.9826,-6.1961;-1.9753,.4734,-6.1391; /usr/local/CompChem/Gaussian/g16/g16 Output=90_tBuI_p.log chk=90_tBuI_p.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 31 28 32 36 29 30 31 33 34 35 37 38 39 1.18 1.18 1.6398 2.21 1.4997 1.4974 1.4976 1.0989 1.099 1.5241 1.099 1.098 1.5235 1.0999 1.097 1.0991 1.097 1.0993 1.0999 1.0998 1.0991 1.5218 1.0992 1.0999 1.0973 1.9518 1.4933 1.4884 1.4869 1.099 1.0989 1.1101 1.0988 1.1026 1.1102 1.1043 1.0991 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 1 28 28 32 27 27 27 29 29 30 26 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 26 27 27 27 28 28 28 28 28 28 31 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 31 32 36 36 29 30 31 30 31 31 28 33 34 35 34 35 35 37 38 39 38 39 39 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 105.4263 105.4121 105.3041 113.2895 113.2095 113.2009 105.1472 105.9574 119.0787 106.0275 108.8942 110.883 105.8997 105.313 118.8585 105.8832 111.1192 108.9092 107.7299 113.8946 111.9075 107.5304 106.9379 108.5215 113.9946 111.9781 107.6605 108.4972 107.4871 106.89 104.7421 106.0545 118.9673 106.0206 109.252 110.9342 111.9746 107.6659 114.0273 106.8823 108.4779 107.4772 108.3784 118.4224 119.0704 117.1024 111.6655 111.646 109.6506 108.398 107.6072 107.7107 134.2247 112.0141 111.5536 109.883 108.2852 108.3149 106.5882 110.3788 112.2978 110.9961 107.763 106.0848 109.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 3 26 26 26 2 3 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 1 32 32 32 36 36 36 28 28 28 36 36 36 28 28 28 32 32 32 27 29 30 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 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 4 4 4 4 4 4 4 4 4 26 26 26 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 31 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 31 31 31 5 8 19 5 8 19 5 8 19 31 31 31 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 28 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 26 26 26 -51.6801 68.4207 -171.638 68.3199 -171.5793 -51.638 -171.6801 -51.5793 68.362 46.8334 -73.1666 166.8334 -37.0092 75.0093 -159.3125 -151.7761 -39.7576 85.9206 77.5882 -170.3933 -44.7151 74.6242 -37.2787 -159.5911 -170.6004 77.4967 -44.8157 -39.9605 -151.8633 85.8243 -36.8756 75.0054 -159.2438 -151.5463 -39.6652 86.0856 77.7737 -170.3453 -44.5945 -178.607 -59.4294 64.1192 60.9721 -179.8502 -56.3016 -55.3183 63.8593 -172.5921 -59.2838 64.3666 -178.4208 63.9584 -172.3912 -55.1786 -179.7824 -56.1321 61.0805 64.323 -178.4724 -59.3241 -55.7708 61.4338 -179.4179 -172.2963 -55.0918 64.0566 -147.9205 -164.3239 -42.7885 76.5022 42.3531 163.8885 -76.8208 32.0001 153.5718 -88.4416 -174.1551 -52.5835 65.4031 -129.0257 -8.7548 113.6424 77.3048 -162.4243 -40.0271 -14.5493 -136.1911 107.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 338 A 324 A 549 338 1087.0471446898 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. local minimum Step number 51 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00063 0.00262 0.00288 0.00450 0.00460 0.00472 0.00510 0.00742 0.00803 0.00829 0.00952 0.01368 0.02200 0.03255 0.03382 0.03522 0.03546 0.04636 0.04818 0.04843 0.05125 0.05180 0.05218 0.05414 0.05528 0.05902 0.05937 0.05954 0.06031 0.06535 0.06772 0.06952 0.07072 0.07166 0.07193 0.07307 0.07650 0.09089 0.09574 0.09643 0.10188 0.11176 0.11246 0.11456 0.12904 0.13100 0.13272 0.13376 0.14080 0.15538 0.15858 0.15929 0.15960 0.15993 0.16001 0.16008 0.16012 0.16031 0.16052 0.16070 0.16090 0.16123 0.16173 0.16309 0.17145 0.17794 0.18687 0.21603 0.22016 0.25638 0.26198 0.26485 0.28456 0.28760 0.29901 0.30216 0.30627 0.31533 0.32149 0.32729 0.33006 0.33166 0.33327 0.33413 0.33635 0.33670 0.33694 0.33701 0.33724 0.33734 0.33753 0.33761 0.33769 0.33786 0.33809 0.33811 0.33842 0.33855 0.33891 0.33951 0.33960 0.34156 0.34527 0.34719 0.35037 0.36789 0.39471 0.42297 0.62421 0.71754 -2.34430192e-08 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 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 2.29234 2.29303 3.11544 4.29802 2.84080 2.83839 2.83819 2.07637 2.07568 2.87509 2.07388 2.07345 2.87327 2.07810 2.07217 2.07627 2.07283 2.07686 2.07792 2.07570 2.07627 2.87356 2.07650 2.07800 2.07292 6.68413 2.82210 2.82293 2.82294 2.08242 2.08263 2.09695 2.08389 2.08380 2.09780 2.08349 2.08408 2.09791 2.01851 1.86558 1.88196 1.86291 1.87122 1.96645 1.77688 1.89192 1.86994 1.96083 1.96797 1.98076 1.84313 1.85144 2.07130 1.85399 1.89630 1.93455 1.85553 1.84324 2.07399 1.84734 1.93270 1.89682 1.87583 1.98596 1.95707 1.87663 1.86700 1.89588 1.98922 1.96130 1.86945 1.89683 1.87495 1.86598 1.84395 1.85036 2.06980 1.85659 1.89187 1.93854 1.95276 1.87595 1.99165 1.86490 1.89637 1.87641 1.99178 2.06390 2.06497 2.09066 1.95225 1.95107 1.93699 1.88971 1.86609 1.86334 2.32114 1.94829 1.95415 1.94613 1.88325 1.85323 1.87388 1.95276 1.94855 1.94231 1.88420 1.87531 1.85617 -0.94261 1.12759 -3.01179 1.22710 -2.98589 -0.84209 -3.00674 -0.93654 1.20725 -0.31225 -2.49650 1.74226 -0.61905 1.34417 -2.74985 -2.63942 -0.67619 1.51297 1.37879 -2.94117 -0.75201 1.38502 -0.57250 -2.70591 -2.94846 1.37720 -0.75620 -0.69008 -2.64761 1.50217 -0.70100 1.26503 -2.82562 -2.64176 -0.67572 1.51681 1.38667 -2.93047 -0.73795 -3.12552 -1.04978 1.11066 1.05380 3.12953 -0.99320 -0.97711 1.09862 -3.02411 -1.05145 1.11628 -3.12272 1.10321 -3.01225 -0.96806 3.12535 -0.99010 1.05408 1.10816 -3.13292 -1.05393 -0.99207 1.05003 3.12902 -3.02574 -0.98364 1.09535 -0.75778 -2.83570 -0.71320 1.36501 0.68197 2.80446 -1.40051 0.80984 2.92336 -1.25987 -2.71351 -0.59998 1.49998 -2.92767 -0.81371 1.25734 0.59591 2.70987 -1.50227 0.05367 -2.07974 2.18385 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 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 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 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0.00058 0.00014 0.00019 0.00015 0.00029 0.00034 0.00030 0.00010 0.00012 0.00010 -0.00004 -0.00002 -0.00004 0.00025 0.00024 0.00027 0.00039 0.00039 0.00041 -0.00057 -0.00057 -0.00059 2.29234 2.29301 3.11545 4.29811 2.84083 2.83838 2.83818 2.07637 2.07568 2.87509 2.07388 2.07346 2.87327 2.07810 2.07216 2.07627 2.07283 2.07686 2.07792 2.07570 2.07627 2.87356 2.07650 2.07800 2.07292 6.68619 2.82207 2.82295 2.82294 2.08242 2.08263 2.09694 2.08389 2.08380 2.09782 2.08348 2.08408 2.09792 2.01862 1.86558 1.88190 1.86290 1.87120 1.96641 1.77688 1.89193 1.86996 1.96081 1.96796 1.98076 1.84312 1.85143 2.07132 1.85401 1.89629 1.93454 1.85552 1.84321 2.07400 1.84737 1.93271 1.89682 1.87583 1.98595 1.95708 1.87663 1.86701 1.89588 1.98924 1.96132 1.86943 1.89682 1.87494 1.86597 1.84397 1.85037 2.06978 1.85659 1.89187 1.93854 1.95275 1.87596 1.99163 1.86490 1.89637 1.87642 1.99155 2.06390 2.06500 2.09059 1.95228 1.95110 1.93689 1.88972 1.86612 1.86335 2.32116 1.94831 1.95414 1.94610 1.88326 1.85324 1.87389 1.95273 1.94857 1.94233 1.88421 1.87530 1.85617 -0.94269 1.12749 -3.01188 1.22714 -2.98586 -0.84204 -3.00675 -0.93656 1.20725 -0.31253 -2.49688 1.74192 -0.61904 1.34419 -2.74984 -2.63941 -0.67618 1.51297 1.37881 -2.94114 -0.75198 1.38500 -0.57254 -2.70593 -2.94849 1.37716 -0.75622 -0.69014 -2.64768 1.50212 -0.70097 1.26507 -2.82559 -2.64173 -0.67569 1.51683 1.38674 -2.93041 -0.73789 -3.12585 -1.05012 1.11032 1.05348 3.12920 -0.99354 -0.97744 1.09829 -3.02446 -1.05132 1.11644 -3.12258 1.10334 -3.01209 -0.96793 3.12551 -0.98991 1.05425 1.10833 -3.13274 -1.05374 -0.99191 1.05020 3.12920 -3.02558 -0.98347 1.09553 -0.75720 -2.83556 -0.71301 1.36516 0.68226 2.80481 -1.40021 0.80994 2.92348 -1.25977 -2.71355 -0.60000 1.49994 -2.92742 -0.81346 1.25761 0.59630 2.71025 -1.50186 0.05309 -2.08031 2.18326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001769 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.998274e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 31 28 32 36 29 30 31 33 34 35 37 38 39 1.2131 1.2134 1.6486 2.2744 1.5033 1.502 1.5019 1.0988 1.0984 1.5214 1.0974 1.0972 1.5205 1.0997 1.0965 1.0987 1.0969 1.099 1.0996 1.0984 1.0987 1.5206 1.0988 1.0996 1.0969 3.5371 1.4934 1.4938 1.4938 1.102 1.1021 1.1097 1.1027 1.1027 1.1101 1.1025 1.1028 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 28 28 32 27 27 27 29 29 30 26 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 26 27 27 27 28 28 28 28 28 28 31 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 31 32 36 36 29 30 31 30 31 31 28 33 34 35 34 35 35 37 38 39 38 39 39 115.6521 106.8897 107.8282 106.737 107.2129 112.6693 101.8078 108.3988 107.1398 112.3472 112.7563 113.4894 105.6037 106.0795 118.6769 106.2261 108.6497 110.8418 106.3138 105.6101 118.8311 105.845 110.7358 108.68 107.477 113.7872 112.1319 107.5231 106.9712 108.6259 113.9737 112.3743 107.1117 108.6801 107.4266 106.9129 105.6508 106.0181 118.5909 106.3748 108.3961 111.0702 111.8846 107.4839 114.113 106.8507 108.6541 107.5106 114.1207 118.253 118.3143 119.7861 111.8557 111.7879 110.9812 108.2724 106.9193 106.7616 132.9914 111.6286 111.9647 111.5049 107.9026 106.1824 107.3652 111.885 111.6438 111.2862 107.957 107.4474 106.3507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 26 26 26 2 3 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 1 32 32 32 36 36 36 28 28 28 36 36 36 28 28 28 32 32 32 27 29 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 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 4 4 4 4 4 4 4 4 4 26 26 26 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 31 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 31 31 5 8 19 5 8 19 5 8 19 31 31 31 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 28 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 26 26 -54.0073 64.6064 -172.563 70.3076 -171.0787 -48.2481 -172.2737 -53.66 69.1706 -17.8904 -143.0389 99.8241 -35.469 77.0154 -157.5549 -151.2274 -38.7429 86.6867 78.9987 -168.5169 -43.0872 79.3559 -32.8019 -155.0372 -168.9342 78.908 -43.3273 -39.5388 -151.6966 86.0681 -40.1646 72.4812 -161.8962 -151.3617 -38.716 86.9066 79.4505 -167.9038 -42.2811 -179.0789 -60.1482 63.6364 60.3784 179.3091 -56.9064 -55.9842 62.9465 -173.2689 -60.2435 63.9584 -178.9186 63.2091 -172.5891 -55.466 179.0693 -56.7288 60.3943 63.493 -179.5032 -60.3858 -56.8413 60.1624 179.2798 -173.3622 -56.3584 62.7589 -43.4174 -162.4734 -40.8634 78.2094 39.0737 160.6838 -80.2434 46.4002 167.4964 -72.185 -155.4725 -34.3762 85.9423 -167.7429 -46.622 72.0402 34.143 155.2639 -86.0739 3.0748 -119.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0340590722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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1.783826 1.771464 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:11,15,22,5,8,19,1,26,4;28,32,36,27/E:(1,2,3)(4,5,6);(1,2,3)/CRV:7.4,9.4;4.3/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHIC3CHHHCHHHCHHH/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;;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:.7253,-.8031,-1.2339;.2015,-.0549,-2.0322;1.375,-1.7097,-1.7118;1.7677,.1067,-.3374;2.6071,.7532,-1.4038;2.7083,.0001,-2.1974;1.9944,1.562,-1.8246;.9689,1.1086,.4464;.5594,.5688,1.3097;.108,1.3595,-.186;3.9932,1.2602,-1.0345;4.4324,1.7083,-1.9376;3.9891,2.0293,-.2529;4.6621,.4464,-.7225;1.6415,2.3988,.8877;2.5092,2.248,1.5416;1.9464,3.0239,.0368;.8966,2.9738,1.4565;2.5522,-.8401,.5251;1.8314,-1.5943,.8688;3.2467,-1.3598,-.1492;3.2811,-.2848,1.7387;2.5849,.1348,2.478;3.7968,-1.1244,2.227;4.0374,.4728,1.4993;-.9207,-1.7439,.0225;-3.0455,1.9128,.0019;-4.2704,1.061,-.0632;-4.9125,1.1976,.8218;-4.8706,1.2757,-.9622;-4.004,-.0154,-.1059;-2.2837,2.1536,-1.2603;-2.9531,2.4254,-2.0935;-1.5402,2.9599,-1.146;-1.7379,1.2435,-1.5862;-2.3652,2.0759,1.3218;-1.615,2.8836,1.3005;-3.0856,2.302,2.1256;-1.8425,1.1441,1.6237; 0.5348809 0.3211124 0.2397692 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= 338 338 338 338 338 MxSgAt= 39 MxSgA2= 39. 1 0.7549 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 -0.00016 -0.00000 0.00001 -0.00072 0.00030 -0.00000 -0.00000 0.00080 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.23762 -0.03874 0.00676 0.00565 0.02839 -0.03662 0.00202 0.01041 0.02260 -0.03629 0.01846 0.00084 0.01638 -0.22512 -0.01847 0.02815 -0.23280 0.33715 -0.01458 -0.00220 0.89836 -0.13269 -0.03453 -0.02369 -0.00993 0.00139 -0.00249 -0.00020 0.00300 0.07277 0.01679 0.03416 -0.01915 0.00159 -0.00613 0.00119 0.00299 -0.00628 0.00004 267.13110 -43.54602 30.20914 25.25843 126.91971 -41.16438 9.02831 46.52128 101.00166 -40.79904 82.50411 3.74089 73.22319 -0.08033 -0.00659 0.01004 -0.08307 0.12030 -0.00520 -0.00078 0.32056 -0.04735 -0.01232 -0.00845 -0.00355 0.00050 -0.00089 -0.00007 0.00107 0.02597 0.00599 0.01219 -0.00683 0.00057 -0.00219 0.00043 0.00107 -0.00224 0.00001 95.31902 -15.53830 10.77937 9.01284 45.28811 -14.68848 3.22153 16.59995 36.03990 -14.55811 29.43952 1.33484 26.12786 -0.07509 -0.00616 0.00939 -0.07765 0.11246 -0.00486 -0.00073 0.29966 -0.04426 -0.01152 -0.00790 -0.00331 0.00046 -0.00083 -0.00007 0.00100 0.02427 0.00560 0.01140 -0.00639 0.00053 -0.00204 0.00040 0.00100 -0.00209 0.00001 89.10534 -14.52539 10.07669 8.42530 42.33586 -13.73096 3.01152 15.51783 33.69053 -13.60910 27.52041 1.24783 24.42463 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 0.003313 0.001511 0.001139 0.001217 0.000807 0.000639 0.000677 0.002023 0.002686 0.001706 0.000469 0.000347 0.000452 0.000415 0.000842 0.000662 0.000609 0.000725 0.001104 0.001475 0.000698 0.000688 0.000772 0.000476 0.000518 0.011622 0.792131 0.004991 -0.008222 -0.006414 0.001305 0.000123 -0.002824 -0.008280 0.003195 -0.004750 -0.001182 -0.005850 -0.006788 -0.001516 -0.000937 -0.000188 -0.000611 -0.000387 -0.000265 -0.000377 -0.001259 -0.001351 -0.001004 -0.000233 -0.000172 -0.000224 -0.000197 -0.000353 -0.000299 -0.000292 -0.000230 -0.000599 -0.000750 -0.000302 -0.000401 -0.000475 -0.000336 -0.000284 -0.004829 -0.463806 0.002058 0.014583 -0.003927 0.003808 0.009335 0.002745 0.017039 0.004233 -0.010335 -0.009515 -0.000826 -0.007186 -0.001796 -0.000574 -0.000951 -0.000606 -0.000421 -0.000374 -0.000300 -0.000764 -0.001335 -0.000702 -0.000236 -0.000175 -0.000228 -0.000218 -0.000489 -0.000363 -0.000317 -0.000494 -0.000506 -0.000725 -0.000396 -0.000287 -0.000298 -0.000140 -0.000234 -0.006793 -0.328324 -0.007049 -0.006360 0.010341 -0.005113 -0.009458 0.000079 -0.008759 -0.007428 0.015086 0.010697 0.006676 0.013973 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 -0.001454 -0.000741 -0.001141 -0.000623 -0.000163 -0.000314 -0.000086 -0.000046 0.000698 0.000387 -0.000088 -0.000072 0.000010 -0.000109 0.000389 0.000261 0.000219 0.000550 -0.000273 -0.000725 -0.000391 -0.000042 0.000153 -0.000087 -0.000003 -0.003713 -0.243661 -0.011155 0.002039 -0.002314 -0.010012 0.010053 0.006611 0.002338 0.011145 -0.003784 -0.001872 0.002960 0.001372 -0.001059 -0.001058 -0.000140 -0.000270 -0.000180 -0.000157 -0.000318 -0.000946 -0.000031 -0.000798 -0.000027 -0.000069 -0.000017 0.000037 -0.000097 0.000081 -0.000177 -0.000119 0.000223 0.000821 0.000249 0.000381 0.000499 0.000408 0.000209 0.002149 0.486564 -0.001048 0.001228 -0.004821 -0.002141 -0.002997 -0.005819 0.000650 0.001242 -0.000770 -0.012070 -0.003060 0.002596 0.000309 0.000284 0.000018 -0.000061 0.000034 0.000064 0.000028 0.000278 0.000042 -0.000070 0.000005 0.000011 0.000002 -0.000005 -0.000033 0.000026 -0.000034 -0.000053 -0.000102 -0.000223 -0.000073 -0.000013 0.000063 -0.000040 0.000002 0.000769 -0.091457 0.009498 0.006933 0.009892 0.006624 -0.004904 -0.010703 0.000572 -0.000616 -0.007866 0.002329 -0.010894 0.001291 0.1409 -0.1919 0.9712 0.292 0.9454 0.1445 0.946 -0.2632 -0.1892 -0.002 -0.0019 0.0039 -0.344 -0.328 0.673 -0.123 -0.117 0.24 -0.115 -0.11 0.224 1 B 11 0.2946 0.9529 0.0723 0.3368 -0.1744 0.9253 0.8943 -0.2482 -0.3723 -0.0011 -0.001 0.0022 -0.611 -0.54 1.151 -0.218 -0.193 0.411 -0.204 -0.18 0.384 2 H 1 0.2258 0.3051 0.9252 0.4457 0.8121 -0.3766 0.8663 -0.4973 -0.0474 -0.001 -8.0E-4 0.0018 -0.522 -0.439 0.961 -0.186 -0.157 0.343 -0.174 -0.146 0.321 3 H 1 0.3056 0.8199 0.4841 -0.0423 -0.4962 0.8672 0.9512 -0.2855 -0.117 -9.0E-4 -6.0E-4 0.0014 -0.034 -0.022 0.055 -0.012 -0.008 0.02 -0.011 -0.007 0.018 4 N 14 0.1066 -0.2453 0.9636 0.1626 0.9604 0.2265 0.9809 -0.1326 -0.1423 -4.0E-4 -4.0E-4 9.0E-4 -0.06 -0.055 0.115 -0.022 -0.019 0.041 -0.02 -0.018 0.038 5 C 13 0.0348 -0.3528 0.935 0.3302 0.8871 0.3225 0.9433 -0.2975 -0.1473 -4.0E-4 -4.0E-4 8.0E-4 -0.216 -0.191 0.407 -0.077 -0.068 0.145 -0.072 -0.064 0.136 6 H 1 0.2589 -0.2349 0.9369 0.1403 0.9688 0.2041 0.9557 -0.0786 -0.2838 -4.0E-4 -4.0E-4 8.0E-4 -0.211 -0.205 0.415 -0.075 -0.073 0.148 -0.07 -0.068 0.138 7 H 1 -0.1367 0.8307 -0.5396 0.2652 0.5556 0.788 0.9544 -0.0354 -0.2963 -0.0014 -9.0E-4 0.0023 -0.192 -0.119 0.311 -0.069 -0.042 0.111 -0.064 -0.04 0.104 8 C 13 -0.1597 0.9405 -0.2998 -0.0442 0.2966 0.954 0.9862 0.1656 -0.0058 -0.0015 -0.0013 0.0028 -0.791 -0.705 1.495 -0.282 -0.251 0.534 -0.264 -0.235 0.499 9 H 1 -0.2107 0.937 -0.2786 0.2303 0.3246 0.9174 0.95 0.1291 -0.2842 -0.0011 -9.0E-4 0.002 -0.571 -0.495 1.066 -0.204 -0.177 0.38 -0.19 -0.165 0.356 10 H 1 0.1145 0.9786 -0.1708 0.0582 0.1651 0.9846 0.9917 -0.1227 -0.038 -2.0E-4 -2.0E-4 5.0E-4 -0.033 -0.032 0.065 -0.012 -0.011 0.023 -0.011 -0.011 0.022 11 C 13 0.0498 -0.4717 0.8804 0.1792 0.8714 0.4567 0.9826 -0.135 -0.1279 -2.0E-4 -2.0E-4 4.0E-4 -0.099 -0.097 0.195 -0.035 -0.034 0.07 -0.033 -0.032 0.065 12 H 1 0.0288 -0.3292 0.9438 -0.0049 0.9441 0.3295 0.9996 0.0141 -0.0255 -2.0E-4 -2.0E-4 5.0E-4 -0.122 -0.119 0.242 -0.044 -0.043 0.086 -0.041 -0.04 0.081 13 H 1 -0.1109 -0.3304 0.9373 0.1407 0.9284 0.344 0.9838 -0.1701 0.0565 -2.0E-4 -2.0E-4 4.0E-4 -0.118 -0.115 0.233 -0.042 -0.041 0.083 -0.039 -0.038 0.078 14 H 1 0.0284 0.1483 0.9885 -0.2915 0.9472 -0.1337 0.9562 0.2844 -0.0701 -5.0E-4 -5.0E-4 0.001 -0.067 -0.063 0.129 -0.024 -0.022 0.046 -0.022 -0.021 0.043 15 C 13 0.0801 -0.5703 0.8175 -0.2449 0.7837 0.5707 0.9662 0.2459 0.0769 -4.0E-4 -4.0E-4 7.0E-4 -0.199 -0.193 0.392 -0.071 -0.069 0.14 -0.066 -0.064 0.131 16 H 1 0.2608 -0.4575 0.8501 -0.106 0.8617 0.4962 0.9595 0.2195 -0.1763 -4.0E-4 -3.0E-4 7.0E-4 -0.188 -0.18 0.369 -0.067 -0.064 0.132 -0.063 -0.06 0.123 17 H 1 0.0954 0.0026 0.9954 -0.4119 0.9105 0.0371 0.9062 0.4136 -0.0879 -5.0E-4 -5.0E-4 0.001 -0.27 -0.257 0.527 -0.096 -0.092 0.188 -0.09 -0.086 0.176 18 H 1 0.0825 0.8959 0.4366 -0.1934 -0.4154 0.8889 0.9776 -0.1578 0.139 -7.0E-4 -5.0E-4 0.0012 -0.09 -0.068 0.158 -0.032 -0.024 0.057 -0.03 -0.023 0.053 19 C 13 -0.3856 -0.3538 0.8521 0.1228 0.8957 0.4275 0.9145 -0.2695 0.3019 -0.001 -0.001 0.002 -0.536 -0.51 1.046 -0.191 -0.182 0.373 -0.179 -0.17 0.349 20 H 1 -0.3339 -0.4619 0.8217 0.1696 0.828 0.5344 0.9272 -0.3178 0.1982 -5.0E-4 -4.0E-4 9.0E-4 -0.243 -0.229 0.472 -0.087 -0.082 0.169 -0.081 -0.076 0.158 21 H 1 -0.3273 -0.0714 0.9422 0.0105 0.9968 0.0792 0.9449 -0.0359 0.3255 -4.0E-4 -4.0E-4 8.0E-4 -0.056 -0.054 0.11 -0.02 -0.019 0.039 -0.019 -0.018 0.037 22 C 13 -0.2134 -0.6399 0.7382 -0.3161 0.7602 0.5676 0.9244 0.1122 0.3645 -5.0E-4 -5.0E-4 0.001 -0.265 -0.262 0.527 -0.095 -0.093 0.188 -0.088 -0.087 0.176 23 H 1 0.3467 0.7698 -0.5359 -0.2917 0.6315 0.7184 0.8915 -0.0927 0.4435 -3.0E-4 -3.0E-4 7.0E-4 -0.185 -0.182 0.367 -0.066 -0.065 0.131 -0.062 -0.061 0.122 24 H 1 -0.2268 -0.4413 0.8682 -0.1082 0.8973 0.4279 0.9679 -0.0031 0.2513 -3.0E-4 -3.0E-4 6.0E-4 -0.154 -0.151 0.305 -0.055 -0.054 0.109 -0.051 -0.05 0.102 25 H 1 -0.187 -0.4747 0.8601 0.1272 0.8565 0.5003 0.9741 -0.2029 0.0998 -0.0077 -0.0049 0.0126 -0.826 -0.53 1.356 -0.295 -0.189 0.484 -0.276 -0.177 0.452 26 I 127 -0.2496 0.4138 0.8755 0.294 0.8938 -0.3386 0.9226 -0.1728 0.3448 -0.5103 -0.5093 1.0196 -68.477 -68.342 136.819 -24.434 -24.386 48.82 -22.842 -22.796 45.638 27 C 13 -0.3109 -0.6168 0.7231 0.6808 0.3864 0.6223 -0.6632 0.6857 0.2998 -0.0147 -0.0023 0.017 -1.973 -0.308 2.281 -0.704 -0.11 0.814 -0.658 -0.103 0.761 28 C 13 0.7003 0.1448 -0.699 0.7079 -0.2664 0.6541 0.0915 0.9529 0.2891 -0.009 -0.0079 0.0169 -4.816 -4.191 9.007 -1.719 -1.495 3.214 -1.607 -1.398 3.004 29 H 1 -0.0957 0.8764 -0.472 0.9694 0.1897 0.1556 -0.2259 0.4427 0.8678 -0.009 -0.0076 0.0166 -4.803 -4.077 8.88 -1.714 -1.455 3.169 -1.602 -1.36 2.962 30 H 1 -0.4271 -0.6232 0.6551 0.6769 0.26 0.6886 -0.5994 0.7376 0.3108 -0.01 -0.0047 0.0147 -5.345 -2.517 7.862 -1.907 -0.898 2.805 -1.783 -0.84 2.623 31 H 1 0.0907 0.1936 0.9769 0.8451 -0.5339 0.0274 0.5269 0.8231 -0.212 -0.0107 -0.0063 0.017 -1.437 -0.849 2.286 -0.513 -0.303 0.816 -0.479 -0.283 0.762 32 C 13 -0.0051 0.6635 0.7481 0.908 -0.3104 0.2815 0.419 0.6807 -0.6009 -0.0094 -0.0069 0.0163 -5.001 -3.675 8.677 -1.785 -1.311 3.096 -1.668 -1.226 2.894 33 H 1 -0.6197 0.0381 0.7839 0.7794 -0.0869 0.6204 0.0917 0.9955 0.0242 -0.0092 -0.008 0.0173 -4.933 -4.281 9.214 -1.76 -1.527 3.288 -1.645 -1.428 3.073 34 H 1 -0.5207 0.48 0.706 0.5012 -0.4976 0.708 0.6911 0.7225 0.0185 -0.0088 -0.0061 0.0149 -4.675 -3.263 7.938 -1.668 -1.164 2.833 -1.559 -1.089 2.648 35 H 1 0.3791 0.891 0.2497 0.9252 -0.3611 -0.1165 0.0136 -0.2752 0.9613 -0.0142 -0.0032 0.0173 -1.899 -0.426 2.325 -0.678 -0.152 0.83 -0.633 -0.142 0.776 36 C 13 0.2883 0.9556 0.0608 0.7997 -0.2752 0.5336 -0.5267 0.1052 0.8435 -0.0099 -0.0086 0.0185 -5.299 -4.584 9.883 -1.891 -1.636 3.527 -1.768 -1.529 3.297 37 H 1 -0.2797 0.81 0.5155 0.94 0.1217 0.3188 -0.1955 -0.5737 0.7954 -0.0088 -0.0065 0.0153 -4.685 -3.471 8.156 -1.672 -1.238 2.91 -1.563 -1.158 2.721 38 H 1 2.74739292e+00 7.50216309e-01 3.09710498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5 1 1 7 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 6 1 1 1 53 6 6 1 1 1 6 1 1 1 6 1 1 1 0.007879144 0.002608434 0.002716404 -0.002736400 -0.018055111 0.003931702 -0.003097213 0.017361474 0.005376160 0.002027507 0.000618516 -0.002182473 -0.003020250 -0.000825740 -0.001359649 -0.000195233 0.000344239 0.000580086 0.000269855 -0.000149184 0.000027042 0.008526997 -0.003370766 0.002820105 0.001966271 -0.001841177 0.002939643 0.000610104 -0.001006146 -0.000167249 -0.000712548 0.000619499 -0.001380037 -0.000279603 -0.000152793 -0.000346197 -0.000365047 -0.000054269 -0.000161755 -0.000022354 -0.000185489 -0.000043046 -0.001346959 0.000227180 0.001391517 -0.000223103 0.000034371 -0.000194275 0.000424460 -0.000235113 0.000206220 -0.000331269 0.000283264 -0.000131828 0.001858579 0.004177821 0.002518767 0.003629181 0.001563538 0.001380072 0.000312477 -0.000342711 0.000837809 -0.000497720 -0.000665048 -0.000236159 -0.000335904 0.000128542 -0.000164162 -0.000285624 -0.000159470 -0.000058393 0.000038007 0.000089544 0.000020747 0.056596953 0.034821244 0.038315231 -0.004744702 0.000866018 0.011738668 -0.026750479 -0.009096211 -0.020618544 -0.003617722 0.000151963 -0.002741144 -0.001281379 -0.002585516 0.001015823 -0.039725550 -0.013133622 -0.018065370 0.003908115 -0.005983824 -0.011268469 0.000792987 -0.000854911 0.001417849 -0.000037257 -0.001331406 -0.001893245 -0.000592811 -0.008086174 -0.005239027 0.001872283 -0.000250926 -0.007185861 0.000977949 0.001466668 -0.002423545 0.000763970 0.000942988 -0.000056120 -0.002255712 0.002060306 -0.001317300 0.056596953 0.009555152 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7549 0.7551 0.7548 0.7547 0.7547 0.7548 0.7548 0.7547 0.7547 0.7547 0.7546 0.7546 0.7545 0.7545 0.7544 0.7546 0.7547 0.7545 0.7546 0.7545 0.7547 0.7547 0.7547 0.7548 0.7547 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -773.621865934911 -773.621866725732 -0.000000790821 -773.621866779111 -0.000000053379 -773.621866780492 -0.000000001381 -773.621866780539 -0.000000000047 -773.621866780560 -0.000000000020 -773.621866781 6 0.7547 5.831453746421e+02 -3.874455732386e+03 1.444531352997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145490672 LenY= 3145375987 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. 0.7547 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.00078 0.00015 0.00000 0.00019 0.00001 0.00001 -0.00000 0.00064 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.22603 -0.03876 0.00535 0.00595 0.02416 -0.03944 0.00821 0.00381 0.02486 -0.03945 0.00374 0.00826 0.02470 1.11554 0.69088 0.01743 0.06009 0.00594 0.03175 -0.00002 0.71636 0.03125 0.01969 0.00019 0.00157 0.00560 -0.00025 0.10221 0.03034 0.01086 0.04596 0.07569 0.00150 -0.00473 0.02715 0.00057 0.00171 0.00048 0.00189 254.09544 -43.56928 23.90862 26.59138 107.99444 -44.34357 36.70870 17.04225 111.12926 -44.35448 16.69966 36.91329 110.42009 0.39805 0.24652 0.00622 0.02144 0.00212 0.01133 -0.00001 0.25562 0.01115 0.00702 0.00007 0.00056 0.00200 -0.00009 0.03647 0.01083 0.00388 0.01640 0.02701 0.00054 -0.00169 0.00969 0.00020 0.00061 0.00017 0.00068 90.66757 -15.54660 8.53119 9.48847 38.53510 -15.82289 13.09858 6.08110 39.65368 -15.82678 5.95885 13.17158 39.40063 0.37210 0.23045 0.00581 0.02004 0.00198 0.01059 -0.00001 0.23895 0.01042 0.00657 0.00006 0.00052 0.00187 -0.00008 0.03409 0.01012 0.00362 0.01533 0.02525 0.00050 -0.00158 0.00906 0.00019 0.00057 0.00016 0.00063 84.75712 -14.53315 7.97506 8.86993 36.02307 -14.79142 12.24470 5.68468 37.06873 -14.79506 5.57041 12.31295 36.83218 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 0.000846 0.001788 0.000438 0.001802 0.001232 0.000833 0.001591 0.003568 0.003385 0.006810 0.000769 0.000578 0.000819 0.000570 0.002303 0.001311 0.001839 0.002408 0.000884 0.000638 0.000589 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AuxInfo=1/0/N:11,15,22,5,8,19,1,26,4;28,32,36,27/E:(1,2,3)(4,5,6);(1,2,3)/CRV:7.4,9.4;4.3/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHIC3CHHHCHHHCHHH/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;;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:-2.464,.5954,-.5027;-3.0521,-.4448,-.7115;-2.7534,1.1644,.5293;-.8596,.228,-.4086;-.8515,-.848,.6412;-1.6339,-.5662,1.3593;-1.2059,-1.7609,.1437;-.4098,-.2785,-1.7491;-.2597,.6076,-2.379;-1.2755,-.8035,-2.1721;.4374,-1.1132,1.4049;.2422,-1.9377,2.1058;1.2761,-1.4145,.766;.7477,-.2477,2.0063;.7987,-1.1986,-1.8175;1.722,-.7513,-1.4293;.6268,-2.154,-1.3022;.9672,-1.4331,-2.8785;-.1453,1.4739,.031;-.6286,2.299,-.5095;-.3969,1.6093,1.092;1.356,1.5689,-.1912;1.6137,1.5525,-1.2593;1.6873,2.5409,.2018;1.935,.7909,.3214;-2.9386,2.0188,-2.212;-2.8352,-1.2069,-4.9453;-3.946,-.4929,-5.6429;-3.6622,-.1909,-6.6639;-4.8549,-1.1131,-5.7061;-4.2272,.4324,-5.0988;-3.1663,-2.0205,-3.737;-4.049,-2.6594,-3.9066;-2.329,-2.672,-3.4363;-3.4133,-1.376,-2.8676;-1.439,-.7168,-5.1501;-.692,-1.4345,-4.7726;-1.2249,-.5325,-6.2162;-1.2692,.247,-4.6261; 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_p.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 31 28 32 36 29 30 31 33 34 35 37 38 39 1.2131 1.2134 1.6486 2.2744 1.5033 1.502 1.5019 1.0988 1.0984 1.5214 1.0974 1.0972 1.5205 1.0997 1.0965 1.0987 1.0969 1.099 1.0996 1.0984 1.0987 1.5206 1.0988 1.0996 1.0969 3.5371 1.4934 1.4938 1.4938 1.102 1.1021 1.1097 1.1027 1.1027 1.1101 1.1025 1.1028 1.1102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 28 28 32 27 27 27 29 29 30 26 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 26 27 27 27 28 28 28 28 28 28 31 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 31 32 36 36 29 30 31 30 31 31 28 33 34 35 34 35 35 37 38 39 38 39 39 115.6521 106.8897 107.8282 106.737 107.2129 112.6693 101.8078 108.3988 107.1398 112.3472 112.7563 113.4894 105.6037 106.0795 118.6769 106.2261 108.6497 110.8418 106.3138 105.6101 118.8311 105.845 110.7358 108.68 107.477 113.7872 112.1319 107.5231 106.9712 108.6259 113.9737 112.3743 107.1117 108.6801 107.4266 106.9129 105.6508 106.0181 118.5909 106.3748 108.3961 111.0702 111.8846 107.4839 114.113 106.8507 108.6541 107.5106 114.1207 118.253 118.3143 119.7861 111.8557 111.7879 110.9812 108.2724 106.9193 106.7616 132.9914 111.6286 111.9647 111.5049 107.9026 106.1824 107.3652 111.885 111.6438 111.2862 107.957 107.4474 106.3507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 3 26 26 26 2 3 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 1 32 32 32 36 36 36 28 28 28 36 36 36 28 28 28 32 32 32 27 29 30 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 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 4 4 4 4 4 4 4 4 4 26 26 26 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 31 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 31 31 31 5 8 19 5 8 19 5 8 19 31 31 31 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 28 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 26 26 26 -54.0073 64.6064 -172.563 70.3076 -171.0787 -48.2481 -172.2737 -53.66 69.1706 -17.8904 -143.0389 99.8241 -35.469 77.0154 -157.5549 -151.2274 -38.7429 86.6867 78.9987 -168.5169 -43.0872 79.3559 -32.8019 -155.0372 -168.9342 78.908 -43.3273 -39.5388 -151.6966 86.0681 -40.1646 72.4812 -161.8962 -151.3617 -38.716 86.9066 79.4505 -167.9038 -42.2811 -179.0789 -60.1482 63.6364 60.3784 179.3091 -56.9064 -55.9842 62.9465 -173.2689 -60.2435 63.9584 -178.9186 63.2091 -172.5891 -55.466 179.0693 -56.7288 60.3943 63.493 -179.5032 -60.3858 -56.8413 60.1624 179.2798 -173.3622 -56.3584 62.7589 -43.4174 -162.4734 -40.8634 78.2094 39.0737 160.6838 -80.2434 46.4002 167.4964 -72.185 -155.4725 -34.3762 85.9423 -167.7429 -46.622 72.0402 34.143 155.2639 -86.0739 3.0748 -119.1604 125.1255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00039 0.00069 0.00228 0.00268 0.00313 0.00336 0.00376 0.00413 0.00622 0.00718 0.00749 0.00935 0.01296 0.02020 0.02941 0.03416 0.03456 0.03719 0.03736 0.03964 0.04065 0.04098 0.04194 0.04346 0.04405 0.04483 0.04689 0.04704 0.04763 0.04882 0.05317 0.05446 0.05481 0.05581 0.05585 0.05904 0.06095 0.06273 0.06737 0.07224 0.08085 0.08132 0.08569 0.08700 0.10575 0.11002 0.11650 0.11697 0.11993 0.12044 0.12154 0.12211 0.12265 0.12514 0.13132 0.13274 0.13544 0.13811 0.13919 0.13974 0.14054 0.14849 0.15464 0.16055 0.16257 0.16311 0.17429 0.18323 0.18553 0.18753 0.19737 0.23154 0.23384 0.26198 0.27240 0.28815 0.30219 0.30375 0.30479 0.30777 0.31284 0.31542 0.31988 0.32925 0.33180 0.33432 0.33640 0.33696 0.33946 0.34044 0.34060 0.34467 0.34580 0.34602 0.34654 0.34674 0.34717 0.34814 0.34892 0.34959 0.34986 0.35114 0.35161 0.35250 0.35369 0.35469 0.35801 0.36080 0.38045 0.46776 0.58044 Angle between quadratic step and forces= 79.01 degrees. 1 2 0.00045315 0.00000017 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.29234 2.29303 3.11544 4.29802 2.84080 2.83839 2.83819 2.07637 2.07568 2.87509 2.07388 2.07345 2.87327 2.07810 2.07217 2.07627 2.07283 2.07686 2.07792 2.07570 2.07627 2.87356 2.07650 2.07800 2.07292 6.68413 2.82210 2.82293 2.82294 2.08242 2.08263 2.09695 2.08389 2.08380 2.09780 2.08349 2.08408 2.09791 2.01851 1.86558 1.88196 1.86291 1.87122 1.96645 1.77688 1.89192 1.86994 1.96083 1.96797 1.98076 1.84313 1.85144 2.07130 1.85399 1.89630 1.93455 1.85553 1.84324 2.07399 1.84734 1.93270 1.89682 1.87583 1.98596 1.95707 1.87663 1.86700 1.89588 1.98922 1.96130 1.86945 1.89683 1.87495 1.86598 1.84395 1.85036 2.06980 1.85659 1.89187 1.93854 1.95276 1.87595 1.99165 1.86490 1.89637 1.87641 1.99178 2.06390 2.06497 2.09066 1.95225 1.95107 1.93699 1.88971 1.86609 1.86334 2.32114 1.94829 1.95415 1.94613 1.88325 1.85323 1.87388 1.95276 1.94855 1.94231 1.88420 1.87531 1.85617 -0.94261 1.12759 -3.01179 1.22710 -2.98589 -0.84209 -3.00674 -0.93654 1.20725 -0.31225 -2.49650 1.74226 -0.61905 1.34417 -2.74985 -2.63942 -0.67619 1.51297 1.37879 -2.94117 -0.75201 1.38502 -0.57250 -2.70591 -2.94846 1.37720 -0.75620 -0.69008 -2.64761 1.50217 -0.70100 1.26503 -2.82562 -2.64176 -0.67572 1.51681 1.38667 -2.93047 -0.73795 -3.12552 -1.04978 1.11066 1.05380 3.12953 -0.99320 -0.97711 1.09862 -3.02411 -1.05145 1.11628 -3.12272 1.10321 -3.01225 -0.96806 3.12535 -0.99010 1.05408 1.10816 -3.13292 -1.05393 -0.99207 1.05003 3.12902 -3.02574 -0.98364 1.09535 -0.75778 -2.83570 -0.71320 1.36501 0.68197 2.80446 -1.40051 0.80984 2.92336 -1.25987 -2.71351 -0.59998 1.49998 -2.92767 -0.81371 1.25734 0.59591 2.70987 -1.50227 0.05367 -2.07974 2.18385 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 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 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.5348809 0.3211124 0.2397692 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= 338 338 338 338 338 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -773.621866780565 -773.621866781 1 0.7547 5.831453722283e+02 -3.874455742474e+03 1.444531365499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145490672 LenY= 3145375987 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. 0.7547 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. 11770 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 1.36D+02 2.86D+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= 7.36D+00 2.86D-01. 117 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 2.13D-01 4.45D-02. 117 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 1.73D-03 6.31D-03. 117 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.34D-05 4.73D-04. 117 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 1.04D-07 3.93D-05. 98 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 8.47D-10 4.53D-06. 26 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 8.57D-12 3.66D-07. 3 vectors produced by pass 8 Test12= 3.23D-14 1.00D-09 XBig12= 9.20D-14 3.06D-08. 3 vectors produced by pass 9 Test12= 3.23D-14 1.00D-09 XBig12= 1.06D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.64D-15 Solved reduced A of dimension 832 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.622 7.842 149.110 -5.424 -2.624 145.417 180.244 7.467 165.821 -8.258 -4.905 168.409 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 0.00078 0.00015 0.00000 0.00019 0.00001 0.00001 -0.00000 0.00064 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.22603 -0.03876 0.00535 0.00595 0.02416 -0.03944 0.00821 0.00381 0.02486 -0.03945 0.00374 0.00826 0.02470 1.11555 0.69087 0.01743 0.06009 0.00595 0.03175 -0.00002 0.71637 0.03125 0.01968 0.00019 0.00157 0.00560 -0.00025 0.10221 0.03034 0.01086 0.04596 0.07569 0.00150 -0.00473 0.02715 0.00057 0.00171 0.00048 0.00189 254.09541 -43.56922 23.90898 26.59099 107.99443 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100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3019 38.7512 42.9146 48.1996 76.8370 94.0190 108.1633 116.5303 140.8411 165.1313 175.8173 193.8862 199.9084 201.4818 218.7858 247.3210 267.1610 274.5793 281.9151 300.2770 339.2983 352.2435 378.0281 386.9599 394.8573 439.7478 450.7441 522.9848 557.9516 704.2479 766.0789 775.5263 783.3094 804.6943 811.2941 840.0172 913.4510 929.7303 930.1998 931.6262 966.4169 1002.6726 1008.5154 1015.8843 1049.9109 1080.8615 1085.7387 1096.2307 1098.4451 1115.8399 1121.4122 1123.3601 1163.5299 1179.5761 1222.6071 1227.0251 1305.2466 1309.8913 1319.1814 1379.2128 1380.3124 1386.2793 1389.2152 1390.3760 1392.5142 1404.6324 1406.5461 1419.2888 1422.1618 1442.9647 1449.4706 1451.2755 1454.3987 1465.2558 1467.7587 1469.8941 1473.4007 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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) 0 2-A -773.6218668 0.754685 0. 0.750017 3.324E-9 4.027E-6 0.3533415 0.3729606 -773.2489062 -773.247962 -773.3188579 0.1101479,-2.6829414,2.5727935,1.4531303,5.3146791,-2.822745 C01 [X(C10H26B1I1N1)] 2.323175 -1.0513253 1.1592921 0.800464 -0.2926454 0.3294114 -0.3114323 0.6445462 -0.3745428 0.2809679 -0.3801376 0.8021747 -0.1863537 0.0008318 -0.0440573 -0.0589329 -0.3466362 0.0538435 -0.0599062 0.0498824 -0.1650593 -0.1562208 0.038418 -0.0592152 0.0713239 -0.1529382 -0.0096411 0.0086399 -0.0059524 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AuxInfo=1/0/N:11,15,22,5,8,19,1,26,4;28,32,36,27/E:(1,2,3)(4,5,6);(1,2,3)/CRV:7.4,9.4;4.3/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHIC3CHHHCHHHCHHH/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;;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:-2.464,.5954,-.5027;-3.0521,-.4448,-.7115;-2.7534,1.1644,.5293;-.8596,.228,-.4086;-.8515,-.848,.6412;-1.6339,-.5662,1.3593;-1.2059,-1.7609,.1437;-.4098,-.2785,-1.7491;-.2597,.6076,-2.379;-1.2755,-.8035,-2.1721;.4374,-1.1132,1.4049;.2422,-1.9377,2.1058;1.2761,-1.4145,.766;.7477,-.2477,2.0063;.7987,-1.1986,-1.8175;1.722,-.7513,-1.4293;.6268,-2.154,-1.3022;.9672,-1.4331,-2.8785;-.1453,1.4739,.031;-.6286,2.299,-.5095;-.3969,1.6093,1.092;1.356,1.5689,-.1912;1.6137,1.5525,-1.2593;1.6873,2.5409,.2018;1.935,.7909,.3214;-2.9386,2.0188,-2.212;-2.8352,-1.2069,-4.9453;-3.946,-.4929,-5.6429;-3.6622,-.1909,-6.6639;-4.8549,-1.1131,-5.7061;-4.2272,.4324,-5.0988;-3.1663,-2.0205,-3.737;-4.049,-2.6594,-3.9066;-2.329,-2.672,-3.4363;-3.4133,-1.376,-2.8676;-1.439,-.7168,-5.1501;-.692,-1.4345,-4.7726;-1.2249,-.5325,-6.2162;-1.2692,.247,-4.6261; Gaussian 16 20-Jul-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:11,15,22,5,8,19,1,26,4;28,32,36,27/E:(1,2,3)(4,5,6);(1,2,3)/CRV:7.4,9.4;4.3/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHIC3CHHHCHHHCHHH/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;;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:-2.464,.5954,-.5027;-3.0521,-.4448,-.7115;-2.7534,1.1644,.5293;-.8596,.228,-.4086;-.8515,-.848,.6412;-1.6339,-.5662,1.3593;-1.2059,-1.7609,.1437;-.4098,-.2785,-1.7491;-.2597,.6076,-2.379;-1.2755,-.8035,-2.1721;.4374,-1.1132,1.4049;.2422,-1.9377,2.1058;1.2761,-1.4145,.766;.7477,-.2477,2.0063;.7987,-1.1986,-1.8175;1.722,-.7513,-1.4293;.6268,-2.154,-1.3022;.9672,-1.4331,-2.8785;-.1453,1.4739,.031;-.6286,2.299,-.5095;-.3969,1.6093,1.092;1.356,1.5689,-.1912;1.6137,1.5525,-1.2593;1.6873,2.5409,.2018;1.935,.7909,.3214;-2.9386,2.0188,-2.212;-2.8352,-1.2069,-4.9453;-3.946,-.4929,-5.6429;-3.6622,-.1909,-6.6639;-4.8549,-1.1131,-5.7061;-4.2272,.4324,-5.0988;-3.1663,-2.0205,-3.737;-4.049,-2.6594,-3.9066;-2.329,-2.672,-3.4363;-3.4133,-1.376,-2.8676;-1.439,-.7168,-5.1501;-.692,-1.4345,-4.7726;-1.2249,-.5325,-6.2162;-1.2692,.247,-4.6261; chk=90_tBuI_p.chk Mem=24000MB 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_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 881 A 786 A 786 1163 881 62 61 1073.1956101705 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 -0.0384722044 0.000000 1.213054 0.000000 1.213419 2.053852 0.000000 1.648617 2.313326 2.311387 0.000000 2.447873 2.614372 2.771152 1.503284 0.000000 2.346414 2.512888 2.221976 2.087042 1.098768 0.000000 2.748298 2.423240 3.331781 2.093091 1.098404 1.757345 0.000000 2.556782 2.843586 3.572848 1.502013 2.496585 3.353161 2.532668 0.000000 2.894776 3.418417 3.871216 2.094396 3.404440 4.152244 3.587398 1.097450 0.000000 2.481165 2.327666 3.654257 2.084919 2.845340 3.557454 2.506897 1.097225 1.750957 0.000000 3.869911 4.135483 4.016802 2.601861 1.521433 2.142710 2.170346 3.370803 4.214807 3.977994 0.000000 4.532657 4.584621 4.591534 3.496694 2.128144 2.440911 2.445008 4.247235 5.181131 4.678715 1.099682 0.000000 4.431412 4.675058 4.789859 2.939143 2.205212 3.088571 2.582121 3.233949 4.042030 3.939027 1.096543 1.771396 0.000000 4.161849 4.675880 4.053737 2.939632 2.186655 2.488319 3.094472 3.929926 4.580084 4.675596 1.098714 1.766866 1.783021 0.000000 3.948759 4.076791 4.869108 2.602009 2.981792 4.050879 2.860284 1.520467 2.167443 2.141115 3.243698 4.030933 2.636041 3.940618 0.000000 4.493842 4.837437 5.247295 2.943717 3.304361 4.367175 3.473663 2.206875 2.583662 3.088589 3.132692 4.011789 2.336210 3.606430 1.096892 0.000000 4.213300 4.099353 5.078557 2.946582 2.769096 3.836127 2.367329 2.189032 3.093815 2.489861 2.906514 3.436517 2.290412 3.820411 1.099028 1.784167 0.000000 4.640339 4.671984 5.674718 3.492454 4.004738 5.047403 3.736818 2.122443 2.432953 2.434218 4.327854 5.061971 3.657558 5.031386 1.099586 1.770507 1.766376 0.000000 2.536352 3.561228 2.673179 1.501907 2.502453 2.853446 3.406163 2.511983 2.563565 3.364165 2.986655 4.011786 3.302023 2.768217 3.383887 3.251275 3.941557 4.260748 0.000000 2.504177 3.666393 2.623141 2.086223 3.358156 3.565430 4.152467 2.868440 2.547899 3.578787 4.055139 5.054528 4.364000 3.835238 3.997639 3.959189 4.694008 4.699699 1.098411 0.000000 2.800703 3.810776 2.463222 2.091315 2.539328 2.516792 3.593345 3.411141 3.615212 4.152990 2.864576 3.744045 3.471065 2.365239 4.216481 4.051981 4.576331 5.184741 1.098716 1.759019 0.000000 3.954370 4.874086 4.191574 2.598826 3.377421 3.987693 4.214620 2.992977 2.884566 4.059126 3.253421 4.337413 3.134154 2.915295 3.257926 2.655130 3.952962 4.047755 1.520625 2.138464 2.172734 0.000000 4.256366 5.104847 4.735082 2.931800 3.930843 4.678984 4.571427 2.772625 2.378318 3.838203 3.948115 5.038547 3.608156 3.828163 2.923106 2.312588 3.835936 3.457439 2.182973 2.479412 3.094220 1.098835 0.000000 4.638438 5.675471 4.660654 3.494128 4.257156 4.692985 5.184610 4.019141 3.766863 5.059531 4.045021 5.076609 4.016539 3.451847 4.341802 3.674263 5.042760 5.079351 2.127493 2.434789 2.450357 1.099630 1.765546 0.000000 4.479786 5.240671 4.707772 2.942674 3.248461 3.956691 4.050723 3.305851 3.484548 4.366513 2.653712 3.673547 2.344217 2.308075 3.134285 2.342724 3.608295 4.015182 2.208729 3.088178 2.588678 1.096940 1.783757 1.771532 0.000000 2.274415 2.886844 2.877280 3.283476 4.551370 4.597703 4.778942 3.447694 3.032482 3.276095 5.855604 6.664479 6.198298 6.043126 4.947212 5.477827 5.563477 5.255043 3.623567 2.883156 4.188528 4.767492 4.674242 5.243839 5.628244 0.000000 4.808560 4.307235 5.966558 5.152026 5.939016 6.449934 5.372111 4.118191 4.063407 3.207173 7.144426 7.728032 7.040155 7.879192 4.794636 5.773858 5.114118 4.333742 6.259846 6.069230 7.093950 6.918923 6.402645 7.809718 7.381258 4.229266 0.000000 5.459134 5.011950 6.501104 6.119106 7.013636 7.374442 6.526939 5.264193 5.045104 4.390268 8.322832 8.925859 8.318203 8.977810 6.135474 7.067312 6.520034 5.715391 7.106833 6.719449 7.897695 7.879246 7.369576 8.665985 8.473862 4.369792 1.493390 0.000000 6.325686 5.988960 7.375932 6.867235 7.854655 8.284166 7.405568 5.894089 5.529459 5.123280 9.097371 9.757247 9.004792 9.727427 6.663540 7.530205 7.141185 6.107685 7.743519 7.299183 8.605587 8.376992 7.751427 9.122394 9.004770 5.022575 2.160976 1.101969 0.000000 5.975791 5.351827 6.962939 6.769340 7.508956 7.784212 6.924945 6.009336 5.928387 5.039511 8.864155 9.364071 8.919990 9.571749 6.862315 7.853425 7.108149 6.480303 7.860458 7.517128 8.573098 8.728160 8.289886 9.542284 9.276684 5.068522 2.160226 1.102082 1.786189 0.000000 4.925357 4.625825 5.863674 5.777555 6.780957 7.030622 6.436051 5.128121 4.813414 4.336504 8.151336 8.803361 8.251773 8.700232 6.219863 7.089319 6.683135 5.949093 6.637872 6.123305 7.374371 7.519789 7.079040 8.217279 8.214538 3.537087 2.155985 1.109656 1.776909 1.775186 0.000000 4.218636 3.413118 5.339946 4.631968 5.089333 5.516892 4.355533 3.818940 4.147223 2.739563 6.344176 6.764861 6.354409 7.172725 4.481236 5.552621 4.509264 4.262406 5.961167 5.959386 6.645594 6.775473 6.461769 7.738130 7.099094 4.323651 1.493832 2.563940 3.487155 2.748069 2.999434 0.000000 4.969142 4.013310 5.998068 5.544851 5.846959 6.159897 5.029447 4.854545 5.231200 3.760985 7.122471 7.421857 7.192940 7.986665 5.477074 6.563654 5.375938 5.265253 6.915769 6.915517 7.519639 7.803560 7.537565 8.765133 8.098609 5.098128 2.159157 2.778305 3.721049 2.505751 3.318492 1.102749 0.000000 4.393240 3.592771 5.533903 4.442602 4.704892 5.283591 3.861140 3.501238 4.019415 2.489897 5.789657 6.153522 5.677776 6.705671 3.817614 4.911992 3.682300 3.565252 5.829232 6.013997 6.524425 6.488040 6.175060 7.519418 6.655314 4.886186 2.163272 3.497413 4.283751 3.736566 4.000514 1.102701 1.783143 0.000000 3.221839 2.376157 4.292734 3.891153 4.376404 4.657150 3.753515 3.387700 3.757513 2.319863 5.757670 6.197832 5.932493 6.507074 4.344611 5.369384 4.402077 4.380955 5.215746 5.178850 5.804205 6.211394 6.036097 7.126030 6.593109 3.490024 2.163257 2.960733 3.984817 3.194408 2.985123 1.110106 1.769387 1.782970 0.000000 4.936736 4.730484 6.125527 4.869384 5.822500 6.514140 5.400907 3.580238 3.290002 2.983827 6.829806 7.547596 6.546654 7.497781 4.043033 4.882376 4.597760 3.385774 5.772142 5.593476 6.742453 6.134090 5.441322 7.002167 6.602597 4.285488 1.493837 2.564764 2.740534 3.483415 3.016174 2.584604 3.483111 2.748080 3.089142 0.000000 5.048992 4.800171 6.254013 4.672960 5.447740 6.264294 4.953876 3.249157 3.175874 2.738857 6.288064 6.959773 5.877857 7.030986 3.318204 4.179904 3.781559 2.518070 5.642022 5.667118 6.613960 5.848338 5.155770 6.797773 6.148294 4.850684 2.162164 3.497487 3.734358 4.278314 4.011115 2.745535 3.676889 2.448805 3.322374 1.102535 0.000000 5.954126 5.800670 7.121567 5.868588 6.874756 7.586640 6.477524 4.547905 4.117722 4.053523 7.821847 8.566402 7.468833 8.460624 4.887482 5.625516 5.495919 4.093531 6.649755 6.398345 7.660425 6.883096 6.080822 7.688831 7.380790 5.047747 2.159424 2.781114 2.501451 3.711301 3.345632 3.482755 4.222953 3.677502 4.088291 1.102848 1.783705 0.000000 4.307122 4.356746 5.442596 4.237386 5.396045 6.051407 5.175632 3.048186 2.489681 2.669423 6.413658 7.237131 6.189755 6.949908 3.775482 4.490320 4.517483 3.298260 4.945414 4.644005 5.942448 5.320399 4.620709 6.108322 5.919433 3.428427 2.160581 2.957501 3.173458 3.984136 3.001263 3.087270 4.085618 3.325566 3.213112 1.110166 1.783826 1.771464 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:11,15,22,5,8,19,1,26,4;28,32,36,27/E:(1,2,3)(4,5,6);(1,2,3)/CRV:7.4,9.4;4.3/rA:39nB4HHN4CHHCHHCHHHCHHHCHHCHHHIC3CHHHCHHHCHHH/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;;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;/rC:.7253,-.8031,-1.2339;.2015,-.0549,-2.0322;1.375,-1.7097,-1.7118;1.7677,.1067,-.3374;2.6071,.7532,-1.4038;2.7083,.0001,-2.1974;1.9944,1.562,-1.8246;.9689,1.1086,.4464;.5594,.5688,1.3097;.108,1.3595,-.186;3.9932,1.2602,-1.0345;4.4324,1.7083,-1.9376;3.9891,2.0293,-.2529;4.6621,.4464,-.7225;1.6415,2.3988,.8877;2.5092,2.248,1.5416;1.9464,3.0239,.0368;.8966,2.9738,1.4565;2.5522,-.8401,.5251;1.8314,-1.5943,.8688;3.2467,-1.3598,-.1492;3.2811,-.2848,1.7387;2.5849,.1348,2.478;3.7968,-1.1244,2.227;4.0374,.4728,1.4993;-.9207,-1.7439,.0225;-3.0455,1.9128,.0019;-4.2704,1.061,-.0632;-4.9125,1.1976,.8218;-4.8706,1.2757,-.9622;-4.004,-.0154,-.1059;-2.2837,2.1536,-1.2603;-2.9531,2.4254,-2.0935;-1.5402,2.9599,-1.146;-1.7379,1.2435,-1.5862;-2.3652,2.0759,1.3218;-1.615,2.8836,1.3005;-3.0856,2.302,2.1256;-1.8425,1.1441,1.6237; 0.5348809 0.3211124 0.2397692 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= 876 876 876 876 876 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -773.898048210347 -774.019133414718 -0.121085204372 -774.145292956210 -0.126159541492 -774.145567695391 -0.000274739181 -774.145625426585 -0.000057731194 -774.145634109420 -0.000008682834 -774.145634420259 -0.000000310839 -774.145634459835 -0.000000039576 -774.145634465713 -0.000000005879 -774.145634466743 -0.000000001030 -774.145634466872 -0.000000000129 -774.145634466880 -0.000000000008 -774.145634467 12 0.7549 5.867289700465e+02 -3.879041578567e+03 1.445009836087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144156458 LenY= 3143379416 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. 0.7549 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 0.00056 0.00015 0.00001 0.00019 0.00000 0.00001 0.00000 0.00056 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 0.00001 0.00000 0.00001 0.00006 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.09928 -0.02695 0.00564 0.00629 0.02618 -0.02766 0.00873 0.00399 0.02688 -0.02758 0.00392 0.00878 0.02664 0.80642 0.67059 0.02518 0.06134 0.00141 0.03821 0.00056 0.63065 0.03083 -0.00873 0.00009 0.00196 0.00629 -0.00018 0.08164 0.02697 0.00408 0.02892 0.07004 0.00665 -0.00595 0.02256 0.00063 0.00224 -0.00015 0.00580 111.60745 -30.29579 25.22293 28.12634 116.99997 -31.09995 39.01765 17.84316 120.17023 -31.00851 17.52231 39.24906 119.09176 0.28775 0.23928 0.00898 0.02189 0.00050 0.01363 0.00020 0.22503 0.01100 -0.00311 0.00003 0.00070 0.00224 -0.00007 0.02913 0.00962 0.00146 0.01032 0.02499 0.00237 -0.00212 0.00805 0.00023 0.00080 -0.00005 0.00207 39.82431 -10.81029 9.00017 10.03618 41.74850 -11.09723 13.92247 6.36688 42.87973 -11.06461 6.25240 14.00504 42.49490 0.26899 0.22368 0.00840 0.02046 0.00047 0.01275 0.00019 0.21036 0.01029 -0.00291 0.00003 0.00065 0.00210 -0.00006 0.02723 0.00900 0.00136 0.00965 0.02336 0.00222 -0.00199 0.00752 0.00021 0.00075 -0.00005 0.00193 37.22824 -10.10559 8.41346 9.38194 39.02699 -10.37383 13.01489 5.95184 40.08447 -10.34333 5.84481 13.09208 39.72473 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 0.000782 0.001770 0.000431 0.001807 0.001234 0.000835 0.001597 0.003568 0.003359 0.006762 0.000770 0.000579 0.000820 0.000570 0.002303 0.001314 0.001837 0.002406 0.000887 0.000634 0.000587 0.000688 0.000793 0.000419 0.000654 -0.000472 -0.182476 0.002816 0.009758 0.009064 -0.000688 0.001020 -0.009423 0.005208 -0.000557 -0.000709 0.003865 -0.009692 -0.001776 -0.000043 -0.000645 0.000111 -0.000793 -0.000663 -0.000444 -0.000930 -0.001976 -0.001890 -0.003912 -0.000396 -0.000318 -0.000413 -0.000278 -0.001189 -0.000725 -0.000843 -0.001225 -0.000307 -0.000032 -0.000176 -0.000343 -0.000467 -0.000182 -0.000335 0.002355 0.741305 0.009092 -0.003992 -0.004898 0.009273 -0.008679 -0.007167 -0.004016 -0.004182 -0.009217 -0.004812 -0.007572 -0.004055 -0.000739 -0.001125 -0.000541 -0.001015 -0.000572 -0.000390 -0.000667 -0.001592 -0.001469 -0.002851 -0.000374 -0.000261 -0.000407 -0.000292 -0.001113 -0.000588 -0.000993 -0.001181 -0.000580 -0.000602 -0.000412 -0.000345 -0.000326 -0.000236 -0.000319 -0.001883 -0.558830 -0.011908 -0.005766 -0.004166 -0.008585 0.007659 0.016590 -0.001191 0.004739 0.009926 0.000947 0.017264 0.005831 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 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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)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-774.1456345 S2=0.754938 S2-1=0. 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