Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 52 53 287 (5D, 7F) def2SVP 99 99 C1[X(C9H23BOP)] C1[X(C9H23BOP)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 165.88046099999997 0 2 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:.8504,-.244,2.2091;.5439,-1.5007,2.5995;-.0144,.6927,2.7986;2.8507,.1095,.2265;3.099,.8966,.9522;3.2123,-.8227,.7019;.5542,-1.3153,-.8473;-.5372,-1.2409,-.9969;.3541,1.4997,-.4038;-.7258,1.3412,-.5509;-2.7647,-1.0159,1.4272;-1.6824,-1.7022,1.064;-2.2408,-.5912,2.5424;-2.8099,-.0029,.6272;-3.332,.8994,.977;-2.6811,-.1109,-.7029;-3.7113,.4678,-1.4677;-3.8295,1.5453,-1.2253;-3.4203,.3749,-2.5206;-4.6647,-.0455,-1.3117;.8034,1.5594,-1.4066;1.019,-1.0403,-1.813;1.0051,-.0196,.4017;.6201,2.7851,.3816;.1766,3.6512,-.1143;.2018,2.7111,1.4011;1.6993,2.9665,.4864;.956,-2.7318,-.4538;.5182,-3.0098,.5244;.6154,-3.4711,-1.198;2.0485,-2.8275,-.3546;3.4989,.3567,-1.1221;4.5926,.4255,-1.0321;3.2764,-.4572,-1.8315;3.1426,1.2979,-1.5658; /usr/local/CompChem/Gaussian/g16/g16 Output=PEt3_OMe_add1.log chk=PEt3_OMe_add1.chk Mem=12000MB 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 11 1 1 12 1 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 1 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 (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 1 1 1 4 4 4 4 7 7 7 7 8 8 9 9 9 9 10 11 11 11 14 14 16 17 17 17 24 24 24 28 28 28 32 32 32 2 3 23 5 6 23 32 8 22 23 28 12 16 10 21 23 24 16 12 13 14 15 16 17 18 19 20 25 26 27 29 30 31 33 34 35 1.3512 1.4046 1.8279 1.099 1.1072 1.8584 1.5165 1.104 1.1064 1.8553 1.5241 2.4025 2.4413 1.1014 1.1004 1.8387 1.5296 2.4402 1.332 1.3033 1.2916 1.0996 1.3406 1.4075 1.1107 1.0963 1.094 1.0922 1.1045 1.0994 1.1072 1.103 1.1012 1.0995 1.1025 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 5 5 6 6 23 8 8 8 22 22 23 7 7 12 10 10 10 21 21 23 9 12 12 13 8 11 11 15 8 8 8 10 10 14 16 16 16 18 18 19 1 1 1 4 4 7 9 9 9 25 25 26 7 7 7 29 29 30 4 4 4 33 33 34 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 11 11 11 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 23 23 6 23 32 23 32 32 22 23 28 23 28 28 12 16 16 21 23 24 23 24 24 16 13 14 14 11 15 16 16 10 14 17 14 17 17 18 19 20 19 20 20 4 7 9 7 9 9 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 111.0616 114.7804 112.6579 104.2214 102.2314 111.9565 103.0249 112.3026 121.3078 106.2752 106.5232 110.9909 108.1721 110.22 114.2782 110.0018 152.0022 64.3381 106.6476 106.6649 111.0986 107.428 110.5627 114.0698 151.5962 94.2788 105.2904 106.7694 121.4829 117.5889 123.2289 115.3008 65.119 103.9539 140.1406 88.1247 112.0645 115.8287 110.9847 107.0263 111.5606 108.6669 109.3447 109.1772 100.7098 124.0109 120.3095 103.0867 104.6493 101.3072 111.2649 110.5992 110.9993 108.5656 108.1258 107.1446 110.9356 111.5552 111.4458 107.7999 106.9103 107.9901 111.2565 111.446 111.0864 107.4344 107.5602 107.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 2 3 3 3 5 5 5 6 6 6 32 32 32 5 5 5 6 6 6 23 23 23 22 22 23 23 28 28 8 8 8 22 22 22 28 28 28 8 8 8 22 22 22 23 23 23 7 16 7 7 7 12 12 12 21 23 24 10 10 10 21 21 21 24 24 24 10 10 10 21 21 21 23 23 23 9 9 9 13 14 12 12 13 13 11 11 11 15 15 15 8 8 8 10 10 10 14 14 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 8 8 8 8 8 8 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 12 12 16 16 16 16 16 16 10 10 10 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 33 34 35 33 34 35 33 34 35 12 16 12 16 12 16 1 4 9 1 4 9 1 4 9 29 30 31 29 30 31 29 30 31 11 11 10 14 17 10 14 17 16 16 16 1 4 7 1 4 7 1 4 7 25 26 27 25 26 27 25 26 27 8 14 17 8 8 15 16 15 16 8 10 17 8 10 17 18 19 20 18 19 20 18 19 20 -105.5535 8.3764 140.3235 126.0109 -120.0593 11.8878 -52.4476 178.6194 73.025 55.5008 -73.4321 -179.0266 -177.8726 53.1944 -52.4 57.9143 177.7961 -61.8851 -58.936 60.9457 -178.7355 178.7481 -61.3701 58.9487 -177.0476 -104.329 -61.8657 10.8529 63.1068 135.8254 82.7337 -164.4968 -56.3612 -163.3725 -50.603 57.5326 -40.2029 72.5667 -179.2978 -64.0035 56.1977 176.9917 178.5316 -61.2671 59.5268 56.4765 176.6777 -62.5284 140.9464 -9.2322 24.0531 -57.1805 119.2521 108.5842 27.3506 -156.2168 96.3888 -18.1825 -143.0597 -82.1224 165.8348 58.921 163.8358 51.7931 -55.1208 40.9196 -71.1231 -178.037 -56.8622 63.8859 -177.3244 61.3478 -177.9041 -59.1144 -177.4596 -56.7114 62.0783 -18.868 87.4603 -155.34 -121.228 -12.5409 -154.7434 48.5088 -55.3527 147.8995 -56.2228 -119.9978 126.3165 146.546 82.7709 -30.9147 -119.4131 -0.9903 118.3765 -42.2909 76.1319 -164.5013 56.7402 175.163 -65.4703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 299 A 287 A 473 299 865.7959446869 35 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 76 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00025 0.00049 0.00085 0.00091 0.00182 0.00228 0.00272 0.00359 0.00371 0.00386 0.00429 0.00469 0.00712 0.00929 0.01591 0.01936 0.02182 0.02511 0.02643 0.02921 0.03290 0.03391 0.03889 0.04115 0.04698 0.04831 0.04843 0.05096 0.05467 0.05489 0.05501 0.05573 0.05607 0.05660 0.05927 0.06258 0.06709 0.07070 0.07175 0.08446 0.09155 0.10292 0.10720 0.11787 0.12807 0.13336 0.14426 0.15370 0.15704 0.15888 0.15970 0.15983 0.16001 0.16011 0.16023 0.16029 0.16042 0.16058 0.16061 0.16156 0.16275 0.16382 0.16640 0.17508 0.19859 0.21642 0.22180 0.22419 0.22643 0.24006 0.26662 0.29573 0.29952 0.31024 0.32200 0.32538 0.32904 0.32972 0.33206 0.33229 0.33363 0.33528 0.33576 0.33702 0.33733 0.33744 0.33760 0.33886 0.34080 0.34099 0.34364 0.34445 0.34597 0.35869 0.39029 0.45648 0.54532 0.68966 -1.56980034e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.28657 2.28582 3.52318 2.08067 2.08221 3.47569 2.88095 2.08112 2.08519 3.49491 2.88071 5.82583 4.46174 2.08082 2.08343 3.47108 2.88113 4.81482 2.06587 2.05970 2.51572 2.07622 2.56036 2.65085 2.08700 2.07396 2.08736 2.07877 2.07882 2.08084 2.08046 2.07852 2.08157 2.07882 2.07947 2.08091 2.18181 2.04326 2.05558 1.84119 1.84419 1.94211 1.84478 1.94256 2.03557 1.86312 1.83227 1.94281 1.89910 1.94471 1.97519 2.24585 2.56346 0.98065 1.86274 1.82980 1.93466 1.89343 1.94546 1.99008 2.36307 2.07428 2.12319 2.08566 1.93564 2.13554 2.13799 2.00948 1.17812 2.24686 1.95489 1.49604 1.80396 2.03227 1.94885 1.87144 1.94811 1.89861 1.89921 1.89627 1.93757 2.05413 1.98250 1.82394 1.86895 1.77917 1.93025 1.93344 1.95091 1.88774 1.87700 1.88211 1.93252 1.93385 1.95291 1.88534 1.88033 1.87623 1.92897 1.95291 1.95096 1.87299 1.87308 1.88120 -0.54377 1.55597 -2.65106 2.67045 -1.51299 0.56316 -1.00668 3.04508 1.16640 0.93986 -1.29155 3.11295 3.10871 0.87729 -1.00139 0.97798 3.06420 -1.10708 -1.07022 1.01600 3.12790 3.09489 -1.10208 1.00983 -2.30507 -0.81195 -0.29077 1.20235 1.85241 -2.93766 1.11820 -3.00690 -1.06265 3.10740 -1.01770 0.92655 -1.00394 1.15414 3.09840 -1.11665 0.97496 3.06860 3.08892 -1.10265 0.99099 0.94211 3.03373 -1.15583 2.42208 -0.00438 -0.78858 -1.90837 0.88474 1.13975 0.01996 2.81307 0.75093 -1.25565 2.87250 -1.03697 3.10075 1.19070 -3.02204 1.11568 -0.79437 1.08205 -1.06341 -2.97347 -0.98695 1.10592 -3.07779 1.08529 -3.10503 -1.00555 -3.04679 -0.95392 1.14556 0.76583 3.12639 -1.12912 3.12007 -0.01059 -3.13383 0.02931 0.01876 -3.10128 -0.03722 -1.02324 -2.81741 3.12448 2.13846 0.34429 -1.70870 0.36942 2.44426 -0.47233 1.60579 -2.60255 1.13084 -3.07423 -0.99939 -0.00000 -0.00001 -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 0.00001 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 -0.00000 -0.00000 0.00001 -0.00001 -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 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00008 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00024 0.00022 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00007 0.00001 -0.00004 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00013 0.00026 0.00012 0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00009 0.00008 0.00007 0.00017 0.00017 0.00015 -0.00016 -0.00020 -0.00017 -0.00017 -0.00020 -0.00017 -0.00018 -0.00022 -0.00018 -0.00027 -0.00027 -0.00028 -0.00027 -0.00027 -0.00027 -0.00026 -0.00026 -0.00027 -0.00035 -0.00050 -0.00037 -0.00052 -0.00034 -0.00049 0.00024 0.00024 0.00025 0.00023 0.00023 0.00024 0.00020 0.00020 0.00021 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00008 0.00010 0.00010 0.00070 0.00038 0.00042 -0.00002 0.00052 -0.00002 -0.00045 0.00009 -0.00013 -0.00010 -0.00013 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00002 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00005 -0.00024 -0.00015 -0.00037 -0.00027 -0.00006 -0.00009 0.00004 0.00001 0.00059 0.00028 0.00002 0.00056 0.00025 -0.00001 0.00001 0.00002 0.00002 0.00010 0.00011 0.00011 0.00046 0.00047 0.00048 2.28655 2.28580 3.52317 2.08067 2.08221 3.47568 2.88095 2.08111 2.08519 3.49491 2.88071 5.82559 4.46160 2.08082 2.08343 3.47107 2.88112 4.81422 2.06589 2.05970 2.51573 2.07622 2.56037 2.65084 2.08700 2.07396 2.08736 2.07877 2.07882 2.08084 2.08046 2.07852 2.08157 2.07882 2.07947 2.08091 2.18180 2.04333 2.05550 1.84118 1.84419 1.94212 1.84478 1.94255 2.03557 1.86311 1.83230 1.94283 1.89908 1.94469 1.97520 2.24561 2.56368 0.98068 1.86273 1.82979 1.93467 1.89342 1.94546 1.99010 2.36314 2.07429 2.12315 2.08569 1.93568 2.13557 2.13798 2.00946 1.17815 2.24685 1.95502 1.49630 1.80408 2.03230 1.94885 1.87144 1.94811 1.89861 1.89920 1.89627 1.93755 2.05417 1.98249 1.82392 1.86898 1.77914 1.93025 1.93343 1.95092 1.88774 1.87700 1.88211 1.93252 1.93386 1.95290 1.88535 1.88032 1.87623 1.92897 1.95290 1.95097 1.87299 1.87308 1.88120 -0.54369 1.55606 -2.65100 2.67062 -1.51282 0.56331 -1.00685 3.04488 1.16624 0.93970 -1.29176 3.11278 3.10853 0.87708 -1.00157 0.97770 3.06393 -1.10736 -1.07049 1.01573 3.12763 3.09462 -1.10234 1.00956 -2.30542 -0.81245 -0.29114 1.20183 1.85207 -2.93815 1.11844 -3.00667 -1.06240 3.10764 -1.01747 0.92680 -1.00374 1.15434 3.09861 -1.11662 0.97501 3.06865 3.08897 -1.10259 0.99105 0.94219 3.03382 -1.15572 2.42278 -0.00400 -0.78816 -1.90838 0.88526 1.13973 0.01951 2.81315 0.75080 -1.25576 2.87238 -1.03700 3.10073 1.19070 -3.02204 1.11569 -0.79434 1.08204 -1.06342 -2.97344 -0.98690 1.10596 -3.07774 1.08532 -3.10500 -1.00552 -3.04676 -0.95389 1.14559 0.76578 3.12615 -1.12927 3.11971 -0.01086 -3.13389 0.02922 0.01880 -3.10127 -0.03663 -1.02296 -2.81740 3.12504 2.13871 0.34427 -1.70869 0.36944 2.44429 -0.47223 1.60589 -2.60244 1.13130 -3.07376 -0.99891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001345 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.836249e-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 1 1 1 4 4 4 4 7 7 7 7 8 8 9 9 9 9 10 11 11 11 14 14 16 17 17 17 24 24 24 28 28 28 32 32 32 2 3 23 5 6 23 32 8 22 23 28 12 16 10 21 23 24 16 12 13 14 15 16 17 18 19 20 25 26 27 29 30 31 33 34 35 1.21 1.2096 1.8644 1.101 1.1019 1.8393 1.5245 1.1013 1.1034 1.8494 1.5244 3.0829 2.3611 1.1011 1.1025 1.8368 1.5246 2.5479 1.0932 1.0899 1.3313 1.0987 1.3549 1.4028 1.1044 1.0975 1.1046 1.1 1.1001 1.1011 1.1009 1.0999 1.1015 1.1001 1.1004 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 5 6 6 23 8 8 8 22 22 23 7 7 12 10 10 10 21 21 23 9 12 12 13 8 11 11 15 8 8 8 10 10 14 16 16 16 18 18 19 1 1 1 4 4 7 9 9 9 25 25 26 7 7 7 29 29 30 4 4 4 33 33 34 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 11 11 11 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 23 23 6 23 32 23 32 32 22 23 28 23 28 28 12 16 16 21 23 24 23 24 24 16 13 14 14 11 15 16 16 10 14 17 14 17 17 18 19 20 19 20 20 4 7 9 7 9 9 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 125.0083 117.07 117.7763 105.4922 105.6645 111.2747 105.6983 111.3004 116.6296 106.7489 104.9815 111.315 108.8105 111.4234 113.1703 128.6777 146.8756 56.1872 106.7273 104.8397 110.8477 108.4857 111.4666 114.0233 135.3938 118.8477 121.6496 119.4997 110.9041 122.3572 122.4979 115.1345 67.5015 128.7353 112.0069 85.717 103.359 116.4404 111.6608 107.2256 111.6184 108.7821 108.8167 108.6483 111.0143 117.6927 113.5891 104.5042 107.0832 101.9389 110.5952 110.7778 111.7791 108.1595 107.5441 107.8369 110.725 110.8017 111.8935 108.0219 107.7351 107.4998 110.5219 111.8936 111.7818 107.3142 107.3196 107.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 2 3 3 3 5 5 5 6 6 6 32 32 32 5 5 5 6 6 6 23 23 23 22 22 23 23 28 28 8 8 8 22 22 22 28 28 28 8 8 8 22 22 22 23 23 23 7 16 7 7 7 12 12 12 21 23 24 10 10 10 21 21 21 24 24 24 10 10 10 21 21 21 23 23 23 9 9 9 13 14 12 12 13 13 11 11 11 15 15 15 8 8 8 10 10 10 14 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 8 8 8 8 8 8 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 12 12 16 16 16 16 16 16 10 10 10 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 33 34 35 33 34 35 33 34 35 12 16 12 16 12 16 1 4 9 1 4 9 1 4 9 29 30 31 29 30 31 29 30 31 11 11 10 14 17 10 14 17 16 16 16 1 4 7 1 4 7 1 4 7 25 26 27 25 26 27 25 26 27 8 14 17 8 8 15 16 15 16 8 10 17 8 10 17 18 19 20 18 19 20 18 19 -31.1558 89.1507 -151.8948 153.0053 -86.6882 32.2664 -57.6787 174.4704 66.8299 53.8503 -74.0006 178.3589 178.1161 50.2652 -57.3753 56.0339 175.5657 -63.4312 -61.3192 58.2126 179.2157 177.3239 -63.1443 57.8588 -132.0707 -46.5212 -16.6598 68.8896 106.135 -168.3155 64.0683 -172.2829 -60.8853 178.0411 -58.31 53.0876 -57.5213 66.1276 177.5252 -63.9795 55.8613 175.8177 176.9822 -63.1769 56.7795 53.9788 173.8196 -66.2239 138.775 -0.2508 -45.1821 -109.3413 50.6918 65.3028 1.1437 161.1768 43.0254 -71.9436 164.5824 -59.4141 177.6599 68.222 -173.1503 63.9238 -45.5141 61.9968 -60.9291 -170.367 -56.5481 63.3647 -176.3442 62.1823 -177.905 -57.6138 -174.5684 -54.6556 65.6356 43.8787 179.1289 -64.694 178.767 -0.6066 -179.5553 1.6795 1.075 -177.6901 -2.1325 -58.6274 -161.426 179.0197 122.5248 19.7262 -97.9012 21.1662 140.046 -27.0626 92.0048 -149.1153 64.7922 -176.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0284938274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.88046099999997 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AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:1.0471,-.5699,2.3228;1.987,-1.1694,2.7933;.027,-.3033,2.9156;2.8802,.1512,-.0092;3.2572,.957,.6397;3.4334,-.7527,.2925;.487,-1.3647,-.7031;-.5906,-1.4345,-.487;.1905,1.3762,.0712;-.8482,1.1503,.3586;-3.0609,-.0394,1.7615;-2.1142,-.5152,2.0305;-3.715,.3173,2.5571;-3.4357,.1021,.4919;-4.381,.5847,.2081;-2.6921,-.3597,-.5423;-2.9703,.1861,-1.8043;-2.7362,1.2647,-1.8425;-2.3381,-.3387,-2.5319;-4.0284,.041,-2.0861;.1994,1.4864,-1.0257;.581,-.9455,-1.7194;1.1396,-.1332,.5126;.6817,2.6428,.7632;.0182,3.4902,.5358;.7036,2.5077,1.8548;1.6966,2.9191,.4372;1.1626,-2.7271,-.5981;1.1088,-3.1103,.4326;.6732,-3.4578,-1.2587;2.2254,-2.6818,-.8841;3.1081,.4744,-1.4815;4.1733,.6717,-1.6726;2.8066,-.3576,-2.1356;2.5476,1.3689,-1.7951; 0.000000 1.209998 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4.546181 4.136301 4.981480 4.977737 5.679973 5.049581 5.681145 5.200652 6.049477 6.633776 3.097489 4.971353 2.994300 1.100066 1.781718 0.000000 4.018754 4.727734 4.394709 3.043263 2.515272 4.064441 4.595007 5.003891 2.186952 3.100082 5.756742 5.371728 6.367776 5.854802 6.514494 5.565085 5.854318 5.252010 5.975555 6.886673 2.536600 4.564059 3.103612 1.101133 1.775621 1.778964 0.000000 3.632936 3.821968 4.417030 3.403269 4.414995 3.138192 1.524408 2.181079 4.269697 4.471357 5.534433 4.747597 6.558557 5.507873 6.507680 4.524033 5.198358 5.717051 4.658264 6.068225 4.343347 2.184074 2.821839 5.560636 6.422657 5.799206 5.765173 0.000000 3.166996 3.179765 3.900554 3.737760 4.604483 3.313884 2.173407 2.557739 4.593737 4.689114 5.346308 4.435693 6.287337 5.565510 6.621272 4.792003 5.701668 6.253105 5.324596 6.531877 4.907488 3.097832 2.978340 5.778381 6.690755 5.809352 6.057992 1.100934 0.000000 4.615896 4.835424 5.271882 4.411075 5.456298 4.164464 2.173599 2.507298 5.036766 5.115143 5.894977 5.219894 6.933078 5.711383 6.636124 4.629986 5.181766 5.853820 4.518602 5.918687 4.972301 2.555893 3.795798 6.426928 7.205799 6.729166 6.677449 1.099908 1.780766 0.000000 4.016487 3.983379 4.992727 3.036509 4.077639 2.562273 2.188475 3.105343 4.639002 5.067120 6.475063 5.658712 7.491610 6.456822 7.450296 5.448899 6.005530 6.411772 5.387999 6.925875 4.636617 2.533081 3.102408 5.783382 6.706773 6.062010 5.778880 1.101518 1.778824 1.775326 0.000000 4.450929 4.715181 5.425152 1.524534 2.180509 2.181448 3.295203 4.279424 3.425900 4.415345 6.988450 6.370779 7.930344 6.845040 7.678164 5.934684 6.093822 5.908598 5.605886 7.175208 3.113300 2.908433 2.867175 3.953267 4.765778 4.587712 3.413330 3.849071 4.528935 4.630397 3.331281 0.000000 5.222836 5.302295 6.260528 2.170300 2.503517 2.537368 4.321561 5.341996 4.404590 5.437897 8.039512 7.392959 8.957820 7.931401 8.759095 7.033899 7.161344 6.937059 6.645168 8.236354 4.107857 3.939839 3.824477 4.691495 5.485149 5.277592 3.954362 4.665978 5.303498 5.429091 3.957531 1.100064 0.000000 4.797731 5.062126 5.765742 2.187741 3.103774 2.538678 2.906406 3.926719 3.836709 4.674684 7.051057 6.449558 8.062825 6.788372 7.618627 5.724945 5.811942 5.782852 5.160043 6.846848 3.380810 2.339310 3.137277 4.681974 5.451382 5.343782 4.311443 3.268315 4.129918 3.864200 2.702974 1.100408 1.772447 0.000000 4.792371 5.273525 5.598173 2.186931 2.569253 3.105409 3.593175 4.406635 3.006513 4.027112 6.788841 6.318071 7.698565 6.529571 7.254917 5.657932 5.643298 5.285115 5.227749 6.715101 2.473846 3.038026 3.092575 3.413107 4.041193 4.244841 2.847913 4.486485 5.205371 5.205574 4.164301 1.101169 1.773121 1.778682 0.000000 C9H23BOP(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 0 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:.9708,.6753,2.2924;1.9074,.4238,3.016;-.0799,1.1508,2.6572;2.8762,.2506,-.0543;3.2032,1.2863,.1264;3.4422,-.366,.6623;.5576,-1.517,.0287;-.5255,-1.521,.2279;.1516,1.2374,-.6408;-.8911,1.1338,-.3023;-3.1244,.6803,1.4545;-2.1763,.4388,1.9421;-3.8204,1.3495,1.9602;-3.4509,.1683,.2697;-4.3972,.4086,-.2341;-2.6528,-.7048,-.3909;-2.8947,-.856,-1.7643;-2.6902,.0766,-2.3194;-2.2186,-1.6398,-2.1291;-3.9358,-1.1674,-1.9623;.2021,.7996,-1.6514;.681,-1.6422,-1.0607;1.1246,.1786,.502;.5777,2.7013,-.645;-.1,3.2998,-1.2716;.5588,3.1161,.3737;1.5967,2.829,-1.0423;1.267,-2.6238,.8003;1.1821,-2.4583,1.8854;.8261,-3.6049,.5702;2.3389,-2.6759,.5517;3.1548,-.1746,-1.4916;4.2208,-.0478,-1.7316;2.9041,-1.2324,-1.6625;2.5822,.4277,-2.2141; 0.9099144 0.4422218 0.4121461 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 35 MxSgA2= 35. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 35 MxSgA2= 35. 1 0.7540 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 B H H C H H C H C H C H H C H O C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.27001 -0.00789 -0.00689 0.08942 0.00036 -0.00024 0.03617 -0.00055 0.00980 -0.00011 0.00457 -0.00051 -0.00032 0.00294 -0.00004 0.00043 0.00022 0.00002 -0.00000 0.00001 0.00053 0.00110 -0.02061 -0.00107 0.00038 0.00026 0.00015 -0.00104 0.00006 0.00029 0.00012 0.01607 0.00051 -0.00014 -0.00012 387.29539 -35.25490 -30.80259 100.52778 1.60968 -1.08104 40.65841 -2.47056 11.01251 -0.48508 5.14200 -2.25749 -1.43216 3.30969 -0.17590 -0.26047 0.24365 0.07964 -0.01828 0.04193 2.38530 4.91138 -37.32686 -1.20819 1.67713 1.16443 0.67524 -1.17432 0.28405 1.30089 0.55193 18.06183 2.27250 -0.64484 -0.52670 138.19663 -12.57982 -10.99113 35.87081 0.57437 -0.38574 14.50793 -0.88156 3.92954 -0.17309 1.83479 -0.80553 -0.51103 1.18098 -0.06277 -0.09294 0.08694 0.02842 -0.00652 0.01496 0.85113 1.75250 -13.31915 -0.43111 0.59844 0.41550 0.24094 -0.41903 0.10136 0.46419 0.19694 6.44491 0.81088 -0.23010 -0.18794 129.18784 -11.75977 -10.27464 33.53246 0.53693 -0.36060 13.56218 -0.82409 3.67338 -0.16180 1.71519 -0.75302 -0.47772 1.10399 -0.05867 -0.08688 0.08127 0.02657 -0.00610 0.01399 0.79565 1.63826 -12.45090 -0.40301 0.55943 0.38841 0.22523 -0.39171 0.09475 0.43393 0.18410 6.02478 0.75802 -0.21510 -0.17569 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 0.293776 -0.002258 0.012575 0.032921 0.002781 0.003433 -0.019139 0.001480 -0.007276 -0.000047 0.011309 0.005704 0.006683 0.014426 0.002602 0.003054 0.000600 0.000539 0.000261 0.000710 -0.002422 -0.003080 0.063944 -0.002128 -0.001252 -0.002416 -0.002599 -0.002152 -0.003123 -0.001539 -0.001901 -0.001678 0.002123 -0.001030 -0.001369 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34 H 1 -1.22964009e-01 9.25875783e-01 -2.25653669e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 5 1 1 6 1 1 6 1 6 1 6 1 1 6 1 8 6 1 1 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 -0.070528533 -0.011683807 0.055292973 0.015760610 0.038155456 -0.012118318 0.035000763 -0.031141950 -0.020193725 -0.000781672 -0.002835098 0.003788169 0.003035330 0.001935726 0.000063055 0.000597398 0.002270299 -0.002513147 -0.004391856 -0.001540859 0.001494354 0.001090370 0.000019207 0.000912041 -0.002313682 0.004745431 0.006101288 0.000984646 -0.000795752 0.000110054 0.167216296 -0.056508265 0.098249784 -0.076210034 0.018105667 0.013981494 -0.050852582 -0.027026378 -0.052459806 -0.055193909 0.048720980 -0.044379630 0.005724090 0.010740471 -0.003743558 0.006699870 0.001871686 -0.008818999 0.007594443 0.010439321 -0.002552498 -0.000863435 -0.003671573 -0.000781140 -0.000356540 0.000052905 -0.000634136 -0.004151506 -0.003043513 0.001980727 0.000266384 -0.001671744 -0.001050217 -0.000559030 0.002302578 0.003418949 0.023003765 0.002048590 -0.034269445 0.000986674 -0.007584470 0.006296590 -0.001974339 0.003517625 -0.002806791 0.000756636 0.000901452 -0.003158509 0.000793106 0.001263839 -0.000226909 -0.000987918 -0.002303623 0.006574100 0.001254180 0.000759907 -0.004006362 0.000648827 0.002540377 0.000671002 0.000013145 -0.000604939 -0.000754423 -0.003800756 -0.001709503 -0.003720006 0.000104861 -0.000024069 0.000718347 0.000792146 0.001014820 -0.000138370 0.000642253 0.000739206 -0.001326937 0.167216296 0.026875985 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7536 0.7533 0.7535 0.7539 0.7542 0.7543 0.7543 0.7541 0.7539 0.7537 0.7536 0.7535 0.7533 0.7531 0.7535 0.7532 0.7535 0.7532 0.7533 0.7532 0.7533 0.7534 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 open 1 1 1 -797.590667587522 -797.590667928457 -0.000000340935 -797.590667953563 -0.000000025106 -797.590667954875 -0.000000001312 -797.590667955509 -0.000000000634 -797.590667955572 -0.000000000063 -797.590667955590 -0.000000000018 -797.590667955601 -0.000000000011 -797.590667956 8 0.7532 7.909526098665e+02 -3.589787925724e+03 1.139341818488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677330 LenY= 1572587488 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. 0.7532 (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 B H H C H H C H C H C H H C H O C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.08042 -0.00940 -0.00938 0.02126 0.00041 -0.00024 0.08017 -0.00072 0.01763 -0.00031 0.00142 -0.00006 0.00003 -0.00014 0.00003 -0.00023 0.00004 0.00000 0.00000 0.00000 -0.00014 0.00163 -0.06785 0.00952 0.00008 0.00029 0.00000 0.00479 -0.00007 0.00002 0.00007 0.00274 0.00016 0.00005 0.00016 115.34761 -42.00475 -41.94129 23.90007 1.84113 -1.08928 90.12185 -3.20731 19.82107 -1.39646 1.59920 -0.25198 0.12913 -0.15609 0.13288 0.13789 0.04006 0.01315 0.01198 0.00493 -0.61725 7.26768 -122.88064 10.70371 0.34605 1.30081 0.01177 5.37944 -0.33310 0.08268 0.30476 3.07651 0.72748 0.22636 0.72695 41.15890 -14.98834 -14.96569 8.52814 0.65696 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1.056 -0.345 -0.032 0.377 -0.322 -0.03 0.352 28 C 13 0.9902 0.1364 -0.0302 0.0558 -0.1881 0.9806 -0.1281 0.9726 0.1939 -0.0069 -0.0029 0.0098 -3.679 -1.553 5.232 -1.313 -0.554 1.867 -1.227 -0.518 1.745 29 H 1 0.9753 0.0204 -0.2198 0.2166 -0.2794 0.9354 0.0423 0.96 0.2769 -0.0026 -0.0012 0.0038 -1.39 -0.659 2.049 -0.496 -0.235 0.731 -0.464 -0.22 0.683 30 H 1 -0.5267 -0.5785 0.6229 0.6911 0.1354 0.71 -0.495 0.8044 0.3285 -0.0026 -0.0019 0.0045 -1.393 -1.031 2.424 -0.497 -0.368 0.865 -0.465 -0.344 0.809 31 H 1 -0.4747 0.7718 -0.423 0.7624 0.6007 0.2405 -0.4397 0.2083 0.8737 -0.0032 -0.0029 0.0061 -0.428 -0.385 0.813 -0.153 -0.137 0.29 -0.143 -0.128 0.271 32 C 13 -0.3949 0.7631 -0.5116 0.6148 0.6332 0.4701 -0.6827 0.1289 0.7192 -0.0014 -0.0011 0.0025 -0.745 -0.57 1.316 -0.266 -0.204 0.469 -0.249 -0.19 0.439 33 H 1 0.604 -0.5146 0.6086 0.6443 0.7648 0.0071 -0.4691 0.3878 0.7935 -0.002 -0.0011 0.003 -1.041 -0.575 1.616 -0.371 -0.205 0.577 -0.347 -0.192 0.539 34 H 1 PT42410.600S 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2.35148 2.36996 2.38544 2.38769 2.41656 2.45663 2.48798 2.49291 2.49676 2.51311 2.51819 2.53340 2.54283 2.59653 2.61169 2.61321 2.63485 2.65222 2.65671 2.70532 2.70767 2.72260 2.73596 2.80468 2.83947 2.83993 2.84515 2.87993 2.92149 2.93867 2.95541 2.98205 3.00734 3.01491 3.03068 3.03628 3.03996 3.04163 3.05633 3.07697 3.11777 3.13748 3.14256 3.14729 3.19690 3.26934 3.49087 3.69716 -77.24217 -19.29289 -10.36345 -10.35540 -10.30965 -10.30803 -10.30677 -10.29994 -10.29777 -10.29570 -10.28280 -6.78757 -6.69478 -4.84698 -4.84610 -4.84364 -1.16832 -0.90184 -0.86700 -0.85594 -0.85191 -0.78245 -0.76593 -0.72536 -0.69814 -0.67350 -0.63701 -0.61122 -0.57023 -0.56573 -0.56336 -0.55950 -0.53413 -0.51530 -0.51045 -0.50530 -0.49662 -0.49375 -0.48025 -0.47258 -0.46804 -0.45281 -0.44795 -0.44588 -0.44237 -0.42684 -0.41947 -0.40150 -0.39111 -0.36567 -0.36092 -0.31335 0.03583 0.09401 0.10958 0.12879 0.13732 0.15193 0.15845 0.16506 0.16874 0.17403 0.18004 0.19465 0.19566 0.19963 0.20395 0.20647 0.21216 0.21336 0.22494 0.23188 0.23505 0.24101 0.24380 0.24938 0.25237 0.25782 0.26333 0.27633 0.28292 0.29468 0.32753 0.33195 0.34725 0.36385 0.37637 0.40175 0.42492 0.44035 0.45615 0.46220 0.49016 0.49612 0.51283 0.51582 0.52288 0.52957 0.53843 0.54255 0.55202 0.57036 0.58116 0.59549 0.59894 0.61634 0.61776 0.62968 0.64365 0.66123 0.67229 0.67875 0.69121 0.69475 0.71590 0.72297 0.73133 0.73506 0.73817 0.74179 0.75114 0.75343 0.75889 0.76015 0.76475 0.76740 0.77024 0.77446 0.77987 0.78901 0.79183 0.79498 0.79939 0.80284 0.80917 0.81719 0.82395 0.83319 0.83612 0.84501 0.85451 0.86830 0.87496 0.89003 0.90494 0.92599 0.93886 0.95883 0.97126 0.98059 1.02372 1.04760 1.08275 1.10249 1.11437 1.12713 1.13283 1.16338 1.16508 1.17066 1.19255 1.21478 1.24686 1.25933 1.27963 1.32214 1.34035 1.36153 1.36579 1.37935 1.40820 1.42497 1.43633 1.46584 1.48741 1.50394 1.50894 1.52879 1.56436 1.58691 1.58940 1.59465 1.60370 1.62324 1.62944 1.64318 1.66643 1.67828 1.69690 1.70627 1.76029 1.79064 1.80804 1.81507 1.82411 1.83242 1.83869 1.84305 1.84933 1.85942 1.86526 1.86833 1.87396 1.87829 1.88860 1.89072 1.89769 1.90079 1.90992 1.91530 1.92723 1.93461 1.95571 1.95882 1.96864 1.97398 1.98181 1.99016 2.00728 2.01104 2.02241 2.03113 2.04206 2.06308 2.06765 2.07433 2.08507 2.11143 2.16953 2.17735 2.18228 2.19304 2.20795 2.26297 2.28911 2.29904 2.31310 2.31935 2.34885 2.35172 2.37011 2.38635 2.38775 2.41654 2.45707 2.48823 2.49324 2.49700 2.51317 2.51884 2.53407 2.54340 2.59679 2.61194 2.61365 2.63521 2.65267 2.65739 2.71124 2.71455 2.72278 2.73600 2.80526 2.83963 2.84011 2.84588 2.87995 2.92150 2.93924 2.95618 2.98281 3.00733 3.01520 3.03103 3.03652 3.04007 3.04176 3.05652 3.07717 3.11817 3.13832 3.14258 3.14781 3.19692 3.26934 3.49087 3.69716 2-A. -3.59058682e-01 -3.94700488e-01 -2.28054585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9126 -1.0032 -5.7966 5.9531 -76.7940 -86.7696 -95.4996 -2.4520 0.0963 -1.9522 9.5604 -0.4152 -9.1452 -2.4520 0.0963 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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)|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)|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) 0 2-A -797.590668 0.753169 0. 0.750006 5.478E-9 3.521E-6 6.9233017,-0.5212682,-6.4020336,-1.7591463,-1.3189772,2.1047303 C01 [X(C9H23B1O1P1)] -0.4258318 0.7797287 -2.1670929 0.000006093 0.000007216 -0.000004431 -0.000004715 -0.000000490 0.000006170 0.000002980 -0.000003361 -0.000004219 -0.000001645 -0.000000416 0.000002796 -0.000001694 -0.000001300 0.000000590 0.000000944 -0.000000944 0.000000400 -0.000009749 0.000006150 0.000000198 0.000009043 0.000001118 -0.000000562 -0.000001034 0.000000365 0.000004623 -0.000001853 -0.000002303 -0.000003839 -0.000000207 0.000013408 0.000003363 0.000005851 -0.000008295 -0.000005459 -0.000002628 -0.000001417 0.000004207 -0.000012086 -0.000005579 -0.000000410 -0.000000456 0.000000161 -0.000003816 0.000013728 0.000000926 -0.000002708 -0.000000884 0.000000165 0.000000231 0.000001146 -0.000000042 -0.000000788 -0.000000036 -0.000000720 -0.000000007 -0.000000206 0.000001048 -0.000000366 -0.000000862 -0.000001726 0.000001443 0.000003715 0.000000825 -0.000001835 -0.000002917 -0.000001649 0.000001526 0.000000227 -0.000001402 -0.000001019 -0.000000921 0.000000493 0.000000616 -0.000000689 -0.000000222 0.000000247 -0.000000972 0.000000436 0.000000435 -0.000001150 -0.000002070 -0.000002291 0.000000422 -0.000000053 0.000000894 0.000000933 0.000000700 -0.000000238 0.000001204 0.000000350 0.000000969 -0.000000499 -0.000002160 0.000000504 -0.000000557 0.000001162 0.000001653 0.000000025 0.000000018 0.000000966 -0.000000553 -0.000000392 0.000000158 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:1.0471,-.5699,2.3228;1.987,-1.1694,2.7933;.027,-.3033,2.9156;2.8802,.1512,-.0092;3.2572,.957,.6397;3.4334,-.7527,.2925;.487,-1.3647,-.7031;-.5906,-1.4345,-.487;.1905,1.3762,.0712;-.8482,1.1503,.3586;-3.0609,-.0394,1.7615;-2.1142,-.5152,2.0305;-3.715,.3173,2.5571;-3.4357,.1021,.4919;-4.381,.5847,.2081;-2.6921,-.3597,-.5423;-2.9703,.1861,-1.8043;-2.7362,1.2647,-1.8425;-2.3381,-.3387,-2.5319;-4.0284,.041,-2.0861;.1994,1.4864,-1.0257;.581,-.9455,-1.7195;1.1396,-.1332,.5126;.6817,2.6428,.7632;.0182,3.4902,.5358;.7036,2.5077,1.8548;1.6966,2.9191,.4372;1.1626,-2.7271,-.5981;1.1088,-3.1103,.4326;.6732,-3.4578,-1.2587;2.2254,-2.6818,-.8841;3.1081,.4744,-1.4815;4.1733,.6717,-1.6726;2.8066,-.3576,-2.1356;2.5476,1.3689,-1.7951; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 99 C1[X(C9H23BOP)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:1.0471,-.5699,2.3228;1.987,-1.1694,2.7933;.027,-.3033,2.9156;2.8802,.1512,-.0092;3.2572,.957,.6397;3.4334,-.7527,.2925;.487,-1.3647,-.7031;-.5906,-1.4345,-.487;.1905,1.3762,.0712;-.8482,1.1503,.3586;-3.0609,-.0394,1.7615;-2.1142,-.5152,2.0305;-3.715,.3173,2.5571;-3.4357,.1021,.4919;-4.381,.5847,.2081;-2.6921,-.3597,-.5423;-2.9703,.1861,-1.8043;-2.7362,1.2647,-1.8425;-2.3381,-.3387,-2.5319;-4.0284,.041,-2.0861;.1994,1.4864,-1.0257;.581,-.9455,-1.7194;1.1396,-.1332,.5126;.6817,2.6428,.7632;.0182,3.4902,.5358;.7036,2.5077,1.8548;1.6966,2.9191,.4372;1.1626,-2.7271,-.5981;1.1088,-3.1103,.4326;.6732,-3.4578,-1.2587;2.2254,-2.6818,-.8841;3.1081,.4744,-1.4815;4.1733,.6717,-1.6726;2.8066,-.3576,-2.1356;2.5476,1.3689,-1.7951; 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 11 1 1 12 1 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 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: "PEt3_OMe_add1.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 1 1 1 4 4 4 4 7 7 7 7 8 8 9 9 9 9 10 11 11 11 14 14 16 17 17 17 24 24 24 28 28 28 32 32 32 2 3 23 5 6 23 32 8 22 23 28 12 16 10 21 23 24 16 12 13 14 15 16 17 18 19 20 25 26 27 29 30 31 33 34 35 1.21 1.2096 1.8644 1.101 1.1019 1.8393 1.5245 1.1013 1.1034 1.8494 1.5244 3.0829 2.3611 1.1011 1.1025 1.8368 1.5246 2.5479 1.0932 1.0899 1.3313 1.0987 1.3549 1.4028 1.1044 1.0975 1.1046 1.1 1.1001 1.1011 1.1009 1.0999 1.1015 1.1001 1.1004 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 5 6 6 23 8 8 8 22 22 23 7 7 12 10 10 10 21 21 23 9 12 12 13 8 11 11 15 8 8 8 10 10 14 16 16 16 18 18 19 1 1 1 4 4 7 9 9 9 25 25 26 7 7 7 29 29 30 4 4 4 33 33 34 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 11 11 11 12 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 3 23 23 6 23 32 23 32 32 22 23 28 23 28 28 12 16 16 21 23 24 23 24 24 16 13 14 14 11 15 16 16 10 14 17 14 17 17 18 19 20 19 20 20 4 7 9 7 9 9 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 125.0083 117.07 117.7763 105.4922 105.6645 111.2747 105.6983 111.3004 116.6296 106.7489 104.9815 111.315 108.8105 111.4234 113.1703 128.6777 146.8756 56.1872 106.7273 104.8397 110.8477 108.4857 111.4666 114.0233 135.3938 118.8477 121.6496 119.4997 110.9041 122.3572 122.4979 115.1345 67.5015 128.7353 112.0069 85.717 103.359 116.4404 111.6608 107.2256 111.6184 108.7821 108.8167 108.6483 111.0143 117.6927 113.5891 104.5042 107.0832 101.9389 110.5952 110.7778 111.7791 108.1595 107.5441 107.8369 110.725 110.8017 111.8935 108.0219 107.7351 107.4998 110.5219 111.8936 111.7818 107.3142 107.3196 107.785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 2 3 3 3 5 5 5 6 6 6 32 32 32 5 5 5 6 6 6 23 23 23 22 22 23 23 28 28 8 8 8 22 22 22 28 28 28 8 8 8 22 22 22 23 23 23 7 16 7 7 7 12 12 12 21 23 24 10 10 10 21 21 21 24 24 24 10 10 10 21 21 21 23 23 23 9 9 9 13 14 12 12 13 13 11 11 11 15 15 15 8 8 8 10 10 10 14 14 14 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 8 8 8 8 8 8 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 12 12 16 16 16 16 16 16 10 10 10 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 7 9 4 7 9 1 7 9 1 7 9 1 7 9 33 34 35 33 34 35 33 34 35 12 16 12 16 12 16 1 4 9 1 4 9 1 4 9 29 30 31 29 30 31 29 30 31 11 11 10 14 17 10 14 17 16 16 16 1 4 7 1 4 7 1 4 7 25 26 27 25 26 27 25 26 27 8 14 17 8 8 15 16 15 16 8 10 17 8 10 17 18 19 20 18 19 20 18 19 20 -31.1558 89.1507 -151.8948 153.0053 -86.6882 32.2664 -57.6787 174.4704 66.8299 53.8503 -74.0006 178.3589 178.1161 50.2652 -57.3753 56.0339 175.5657 -63.4312 -61.3192 58.2126 179.2157 177.3239 -63.1443 57.8588 -132.0707 -46.5212 -16.6598 68.8896 106.135 -168.3155 64.0683 -172.2829 -60.8853 178.0411 -58.31 53.0876 -57.5213 66.1276 177.5252 -63.9795 55.8613 175.8177 176.9822 -63.1769 56.7795 53.9788 173.8196 -66.2239 138.775 -0.2508 -45.1821 -109.3413 50.6918 65.3028 1.1437 161.1768 43.0254 -71.9436 164.5824 -59.4141 177.6599 68.222 -173.1503 63.9238 -45.5141 61.9968 -60.9291 -170.367 -56.5481 63.3647 -176.3442 62.1823 -177.905 -57.6138 -174.5684 -54.6556 65.6356 43.8787 179.1289 -64.694 178.767 -0.6066 -179.5553 1.6795 1.075 -177.6901 -2.1325 -58.6274 -161.426 179.0197 122.5248 19.7262 -97.9012 21.1662 140.046 -27.0626 92.0048 -149.1153 64.7922 -176.1405 -57.2606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00026 0.00046 0.00084 0.00092 0.00101 0.00173 0.00197 0.00222 0.00231 0.00232 0.00297 0.00333 0.00364 0.00609 0.00805 0.01437 0.01615 0.01729 0.01946 0.02508 0.02657 0.02686 0.02871 0.03163 0.03282 0.03412 0.03611 0.03710 0.03841 0.04355 0.04462 0.04502 0.04531 0.04580 0.04600 0.04874 0.04908 0.05012 0.05483 0.06334 0.06664 0.06972 0.07414 0.08770 0.08963 0.09216 0.09916 0.10091 0.11302 0.12059 0.12187 0.12211 0.12958 0.13619 0.13983 0.14427 0.15116 0.15554 0.15678 0.15843 0.15960 0.16284 0.18294 0.18571 0.18746 0.18779 0.19459 0.20652 0.23532 0.23753 0.23895 0.29964 0.31310 0.31382 0.31569 0.33078 0.33194 0.33595 0.33865 0.34021 0.34105 0.34190 0.34273 0.34317 0.34398 0.34408 0.34413 0.34519 0.34537 0.34681 0.34742 0.34749 0.34960 0.35150 0.37263 0.40493 0.42651 0.60770 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00062226 0.00000021 0.00000014 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.28657 2.28582 3.52318 2.08067 2.08221 3.47569 2.88095 2.08112 2.08519 3.49491 2.88071 5.82583 4.46174 2.08082 2.08343 3.47108 2.88113 4.81482 2.06587 2.05970 2.51572 2.07622 2.56036 2.65085 2.08700 2.07396 2.08736 2.07877 2.07882 2.08084 2.08046 2.07852 2.08157 2.07882 2.07947 2.08091 2.18181 2.04326 2.05558 1.84119 1.84419 1.94211 1.84478 1.94256 2.03557 1.86312 1.83227 1.94281 1.89910 1.94471 1.97519 2.24585 2.56346 0.98065 1.86274 1.82980 1.93466 1.89343 1.94546 1.99008 2.36307 2.07428 2.12319 2.08566 1.93564 2.13554 2.13799 2.00948 1.17812 2.24686 1.95489 1.49604 1.80396 2.03227 1.94885 1.87144 1.94811 1.89861 1.89921 1.89627 1.93757 2.05413 1.98250 1.82394 1.86895 1.77917 1.93025 1.93344 1.95091 1.88774 1.87700 1.88211 1.93252 1.93385 1.95291 1.88534 1.88033 1.87623 1.92897 1.95291 1.95096 1.87299 1.87308 1.88120 -0.54377 1.55597 -2.65106 2.67045 -1.51299 0.56316 -1.00668 3.04508 1.16640 0.93986 -1.29155 3.11295 3.10871 0.87729 -1.00139 0.97798 3.06420 -1.10708 -1.07022 1.01600 3.12790 3.09489 -1.10208 1.00983 -2.30507 -0.81195 -0.29077 1.20235 1.85241 -2.93766 1.11820 -3.00690 -1.06265 3.10740 -1.01770 0.92655 -1.00394 1.15414 3.09840 -1.11665 0.97496 3.06860 3.08892 -1.10265 0.99099 0.94211 3.03373 -1.15583 2.42208 -0.00438 -0.78858 -1.90837 0.88474 1.13975 0.01996 2.81307 0.75093 -1.25565 2.87250 -1.03697 3.10075 1.19070 -3.02204 1.11568 -0.79437 1.08205 -1.06341 -2.97347 -0.98695 1.10592 -3.07779 1.08529 -3.10503 -1.00555 -3.04679 -0.95392 1.14556 0.76583 3.12639 -1.12912 3.12007 -0.01059 -3.13383 0.02931 0.01876 -3.10128 -0.03722 -1.02324 -2.81741 3.12448 2.13846 0.34429 -1.70870 0.36942 2.44426 -0.47233 1.60579 -2.60255 1.13084 -3.07423 -0.99939 -0.00000 -0.00001 -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 0.00001 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 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00009 0.00016 -0.00009 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00001 -0.00023 0.00016 0.00012 -0.00005 -0.00004 0.00004 -0.00003 0.00001 0.00005 0.00042 0.00002 -0.00010 0.00008 0.00026 0.00008 -0.00006 -0.00002 -0.00004 -0.00021 0.00036 0.00052 -0.00027 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00013 -0.00007 -0.00003 0.00006 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00017 -0.00013 -0.00018 0.00004 0.00008 0.00002 -0.00039 -0.00052 -0.00044 -0.00039 -0.00052 -0.00045 -0.00040 -0.00053 -0.00046 -0.00035 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00035 -0.00034 -0.00036 -0.00044 -0.00043 -0.00048 -0.00047 -0.00044 -0.00043 0.00020 0.00024 0.00026 0.00022 0.00026 0.00028 0.00017 0.00021 0.00023 0.00014 0.00016 0.00017 0.00012 0.00014 0.00015 0.00019 0.00021 0.00022 0.00096 0.00068 0.00041 -0.00052 -0.00004 0.00014 -0.00079 -0.00031 -0.00018 -0.00012 -0.00018 -0.00034 -0.00031 -0.00027 -0.00026 -0.00023 -0.00018 -0.00029 -0.00026 -0.00021 0.00007 0.00006 0.00007 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00004 -0.00053 -0.00044 -0.00071 -0.00051 -0.00007 -0.00011 0.00013 0.00009 0.00101 0.00041 0.00046 0.00097 0.00038 0.00042 0.00025 0.00026 0.00027 0.00015 0.00016 0.00017 0.00061 0.00062 0.00063 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00120 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00118 0.00002 0.00001 0.00000 0.00000 0.00004 -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 -0.00009 0.00016 -0.00009 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00001 -0.00023 0.00016 0.00012 -0.00005 -0.00004 0.00004 -0.00003 0.00001 0.00005 0.00042 0.00002 -0.00010 0.00008 0.00026 0.00008 -0.00006 -0.00002 -0.00004 -0.00021 0.00036 0.00052 -0.00027 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00013 -0.00007 -0.00003 0.00006 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00017 -0.00013 -0.00018 0.00004 0.00008 0.00002 -0.00039 -0.00052 -0.00044 -0.00039 -0.00052 -0.00045 -0.00040 -0.00053 -0.00046 -0.00035 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00035 -0.00034 -0.00036 -0.00044 -0.00043 -0.00048 -0.00047 -0.00044 -0.00043 0.00020 0.00024 0.00026 0.00022 0.00026 0.00028 0.00017 0.00021 0.00023 0.00014 0.00016 0.00017 0.00012 0.00014 0.00015 0.00019 0.00021 0.00022 0.00096 0.00068 0.00041 -0.00052 -0.00004 0.00014 -0.00079 -0.00031 -0.00018 -0.00012 -0.00018 -0.00034 -0.00031 -0.00027 -0.00026 -0.00023 -0.00018 -0.00029 -0.00026 -0.00021 0.00007 0.00006 0.00007 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00004 -0.00053 -0.00044 -0.00071 -0.00051 -0.00007 -0.00011 0.00013 0.00009 0.00101 0.00041 0.00046 0.00097 0.00038 0.00042 0.00025 0.00026 0.00027 0.00015 0.00016 0.00017 0.00061 0.00062 0.00063 2.28656 2.28580 3.52315 2.08067 2.08222 3.47567 2.88095 2.08109 2.08519 3.49490 2.88072 5.82464 4.46178 2.08082 2.08343 3.47107 2.88111 4.81363 2.06589 2.05971 2.51572 2.07622 2.56039 2.65085 2.08700 2.07396 2.08736 2.07877 2.07882 2.08084 2.08046 2.07852 2.08157 2.07882 2.07947 2.08091 2.18171 2.04342 2.05550 1.84119 1.84418 1.94213 1.84479 1.94255 2.03557 1.86314 1.83231 1.94282 1.89905 1.94469 1.97520 2.24562 2.56362 0.98077 1.86269 1.82976 1.93469 1.89341 1.94547 1.99013 2.36349 2.07430 2.12309 2.08574 1.93590 2.13561 2.13793 2.00946 1.17808 2.24665 1.95525 1.49656 1.80369 2.03225 1.94884 1.87145 1.94811 1.89861 1.89920 1.89627 1.93755 2.05426 1.98243 1.82391 1.86901 1.77910 1.93025 1.93343 1.95092 1.88774 1.87700 1.88211 1.93252 1.93386 1.95291 1.88535 1.88031 1.87623 1.92897 1.95289 1.95097 1.87300 1.87308 1.88120 -0.54394 1.55584 -2.65125 2.67048 -1.51292 0.56318 -1.00707 3.04457 1.16596 0.93948 -1.29207 3.11250 3.10831 0.87676 -1.00185 0.97763 3.06385 -1.10744 -1.07058 1.01565 3.12754 3.09454 -1.10242 1.00947 -2.30551 -0.81238 -0.29124 1.20188 1.85196 -2.93809 1.11840 -3.00666 -1.06238 3.10762 -1.01744 0.92684 -1.00377 1.15435 3.09863 -1.11651 0.97513 3.06877 3.08904 -1.10251 0.99114 0.94230 3.03394 -1.15561 2.42304 -0.00370 -0.78816 -1.90888 0.88470 1.13989 0.01917 2.81275 0.75075 -1.25577 2.87233 -1.03731 3.10044 1.19043 -3.02230 1.11545 -0.79455 1.08176 -1.06368 -2.97368 -0.98688 1.10599 -3.07772 1.08532 -3.10499 -1.00551 -3.04674 -0.95387 1.14561 0.76587 3.12586 -1.12956 3.11936 -0.01110 -3.13390 0.02920 0.01889 -3.10119 -0.03621 -1.02283 -2.81696 3.12546 2.13884 0.34471 -1.70845 0.36968 2.44453 -0.47218 1.60595 -2.60238 1.13145 -3.07361 -0.99876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.003062 0.000622 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.554346e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 299 A 287 A 287 473 299 53 52 861.9305127888 35 35 35 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 -0.0276833747 0.000000 1.209998 0.000000 1.209602 2.146293 0.000000 3.052563 3.224234 4.111127 0.000000 3.169941 3.282220 4.147523 1.101045 0.000000 3.138392 2.918830 4.322693 1.101859 1.753426 0.000000 3.178227 3.809552 3.799033 2.916693 3.855784 3.169712 0.000000 3.365160 4.180237 3.638442 3.845718 4.668406 4.155135 1.101279 0.000000 3.096876 4.137285 3.307220 2.956621 3.146987 3.885550 2.863521 2.970104 0.000000 3.226330 4.398496 3.068686 3.877416 4.119518 4.685892 3.038904 2.731736 1.101122 0.000000 4.180052 5.274768 3.307120 6.202343 6.493847 6.696504 4.518673 3.620004 3.928450 2.877447 0.000000 3.175310 4.222517 2.326607 5.435911 5.740563 5.818352 3.867891 3.082899 3.567661 2.678097 1.093212 0.000000 4.849768 5.897373 3.810059 7.078880 7.259307 7.574500 5.578045 4.700727 4.749100 3.707559 1.089945 1.879599 0.000000 4.888691 6.026470 4.246023 6.335955 6.748885 6.924936 4.355084 3.378400 3.866479 2.794964 1.331262 2.120068 2.095052 0.000000 5.938822 7.093046 5.248755 7.277409 7.659437 7.928476 5.322391 4.350557 4.641536 3.580985 2.131895 3.109561 2.456134 1.098689 0.000000 4.715381 5.803087 4.399282 5.621055 6.206842 6.194620 3.338055 2.361052 3.420384 2.547891 2.355018 2.641535 3.333284 1.354882 2.075419 0.000000 5.808935 6.895621 5.612496 6.119839 6.734159 6.803336 3.945946 3.166146 3.863207 3.179799 3.574011 3.991290 4.426393 2.344357 2.489700 1.402770 0.000000 5.918552 7.051550 5.721310 6.012129 6.494393 6.833208 4.312919 3.704977 3.498639 2.902203 3.846407 4.307623 4.605642 2.700100 2.715286 2.081132 1.104392 0.000000 5.922912 6.910422 5.938820 5.816815 6.560875 6.438877 3.518297 2.904502 4.013819 3.576578 4.364051 4.571306 5.312574 3.246863 3.540278 2.020910 1.097494 1.790160 0.000000 6.750760 7.839564 6.448409 7.214941 7.832578 7.871886 4.927225 4.068498 4.923029 4.161896 3.968207 4.573891 4.661968 2.646013 2.384036 2.080769 1.104585 1.796308 1.788818 0.000000 4.019891 4.983341 4.332031 3.162741 3.521935 4.148504 2.883646 3.073411 1.102503 1.768275 4.552625 4.324372 5.433791 4.175347 4.828620 3.464457 3.513388 3.055189 3.469638 4.592183 0.000000 4.086296 4.731994 4.711960 3.068288 4.043128 3.495925 1.103435 1.769397 2.957877 3.279190 5.118750 4.638069 6.191844 4.703309 5.538807 3.527322 3.728190 3.987995 3.090216 4.728009 2.557503 0.000000 1.864385 2.644477 2.653484 1.839256 2.385107 2.386135 1.849426 2.384579 1.836815 2.371154 4.383291 3.610759 5.286812 4.581401 5.575431 3.980743 4.728780 4.745839 4.626639 5.787261 2.423548 2.440074 0.000000 3.589872 4.511952 3.706834 3.411421 3.080625 4.395737 4.271739 4.450388 1.524626 2.175287 4.711491 4.404158 5.287479 4.845839 5.493196 4.701276 5.095553 4.513464 5.372746 6.088835 2.184097 4.364568 2.824633 0.000000 4.553699 5.539313 4.478112 4.431353 4.113296 5.452051 5.032313 5.066438 2.171285 2.501385 4.841559 4.777491 5.299933 4.838419 5.282209 4.830024 5.032269 4.265641 5.442698 5.928451 2.546849 5.007788 3.793009 1.100036 0.000000 3.131912 4.006150 3.079734 3.710120 3.225250 4.530204 4.645937 4.764382 2.173609 2.547322 4.546181 4.136301 4.981480 4.977737 5.679973 5.049581 5.681145 5.200652 6.049477 6.633776 3.097489 4.971353 2.994300 1.100066 1.781718 0.000000 4.018754 4.727734 4.394709 3.043263 2.515272 4.064441 4.595007 5.003891 2.186952 3.100082 5.756742 5.371728 6.367776 5.854802 6.514494 5.565085 5.854318 5.252010 5.975555 6.886673 2.536600 4.564059 3.103612 1.101133 1.775621 1.778964 0.000000 3.632936 3.821968 4.417030 3.403269 4.414995 3.138192 1.524408 2.181079 4.269697 4.471357 5.534433 4.747597 6.558557 5.507873 6.507680 4.524033 5.198358 5.717051 4.658264 6.068225 4.343347 2.184074 2.821839 5.560636 6.422657 5.799206 5.765173 0.000000 3.166996 3.179765 3.900554 3.737760 4.604483 3.313884 2.173407 2.557739 4.593737 4.689114 5.346308 4.435693 6.287337 5.565510 6.621272 4.792003 5.701668 6.253105 5.324596 6.531877 4.907488 3.097832 2.978340 5.778381 6.690755 5.809352 6.057992 1.100934 0.000000 4.615896 4.835424 5.271882 4.411075 5.456298 4.164464 2.173599 2.507298 5.036766 5.115143 5.894977 5.219894 6.933078 5.711383 6.636124 4.629986 5.181766 5.853820 4.518602 5.918687 4.972301 2.555893 3.795798 6.426928 7.205799 6.729166 6.677449 1.099908 1.780766 0.000000 4.016487 3.983379 4.992727 3.036509 4.077639 2.562273 2.188475 3.105343 4.639002 5.067120 6.475063 5.658712 7.491610 6.456822 7.450296 5.448899 6.005530 6.411772 5.387999 6.925875 4.636617 2.533081 3.102408 5.783382 6.706773 6.062010 5.778880 1.101518 1.778824 1.775326 0.000000 4.450929 4.715181 5.425152 1.524534 2.180509 2.181448 3.295203 4.279424 3.425900 4.415345 6.988450 6.370779 7.930344 6.845040 7.678164 5.934684 6.093822 5.908598 5.605886 7.175208 3.113300 2.908433 2.867175 3.953267 4.765778 4.587712 3.413330 3.849071 4.528935 4.630397 3.331281 0.000000 5.222836 5.302295 6.260528 2.170300 2.503517 2.537368 4.321561 5.341996 4.404590 5.437897 8.039512 7.392959 8.957820 7.931401 8.759095 7.033899 7.161344 6.937059 6.645168 8.236354 4.107857 3.939839 3.824477 4.691495 5.485149 5.277592 3.954362 4.665978 5.303498 5.429091 3.957531 1.100064 0.000000 4.797731 5.062126 5.765742 2.187741 3.103774 2.538678 2.906406 3.926719 3.836709 4.674684 7.051057 6.449558 8.062825 6.788372 7.618627 5.724945 5.811942 5.782852 5.160043 6.846848 3.380810 2.339310 3.137277 4.681974 5.451382 5.343782 4.311443 3.268315 4.129918 3.864200 2.702974 1.100408 1.772447 0.000000 4.792371 5.273525 5.598173 2.186931 2.569253 3.105409 3.593175 4.406635 3.006513 4.027112 6.788841 6.318071 7.698565 6.529571 7.254917 5.657932 5.643298 5.285115 5.227749 6.715101 2.473846 3.038026 3.092575 3.413107 4.041193 4.244841 2.847913 4.486485 5.205371 5.205574 4.164301 1.101169 1.773121 1.778682 0.000000 C9H23BOP(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 0 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:.9708,.6753,2.2924;1.9074,.4238,3.016;-.0799,1.1508,2.6572;2.8762,.2506,-.0543;3.2032,1.2863,.1264;3.4422,-.366,.6623;.5576,-1.517,.0287;-.5255,-1.521,.2279;.1516,1.2374,-.6408;-.8911,1.1338,-.3023;-3.1244,.6803,1.4545;-2.1763,.4388,1.9421;-3.8204,1.3495,1.9602;-3.4509,.1683,.2697;-4.3972,.4086,-.2341;-2.6528,-.7048,-.3909;-2.8947,-.856,-1.7643;-2.6902,.0766,-2.3194;-2.2186,-1.6398,-2.1291;-3.9358,-1.1674,-1.9623;.2021,.7996,-1.6514;.681,-1.6422,-1.0607;1.1246,.1786,.502;.5777,2.7013,-.645;-.1,3.2998,-1.2716;.5588,3.1161,.3737;1.5967,2.829,-1.0423;1.267,-2.6238,.8003;1.1821,-2.4583,1.8854;.8261,-3.6049,.5702;2.3389,-2.6759,.5517;3.1548,-.1746,-1.4916;4.2208,-.0478,-1.7316;2.9041,-1.2324,-1.6625;2.5822,.4277,-2.2141; 0.9099144 0.4422218 0.4121461 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -797.590667955598 -797.590667956 1 0.7532 7.909526097216e+02 -3.589787925958e+03 1.139341818867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677330 LenY= 1572587488 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. 0.7532 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10543 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.30D+02 3.01D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 7.67D+00 3.27D-01. 105 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.96D-01 7.16D-02. 105 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.35D-03 6.75D-03. 105 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.86D-05 4.62D-04. 105 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.36D-07 3.41D-05. 100 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.09D-09 3.71D-06. 30 vectors produced by pass 7 Test12= 2.46D-14 1.00D-09 XBig12= 8.56D-12 1.78D-07. 3 vectors produced by pass 8 Test12= 2.46D-14 1.00D-09 XBig12= 7.93D-14 1.76D-08. 3 vectors produced by pass 9 Test12= 2.46D-14 1.00D-09 XBig12= 7.06D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 766 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.128 -3.841 137.024 -0.077 10.282 151.295 143.556 -2.442 143.581 2.663 12.329 164.044 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 B H H C H H C H C H C H H C H O C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.08042 -0.00940 -0.00938 0.02126 0.00041 -0.00024 0.08017 -0.00072 0.01763 -0.00031 0.00142 -0.00006 0.00003 -0.00014 0.00003 -0.00023 0.00004 0.00000 0.00000 0.00000 -0.00014 0.00163 -0.06785 0.00952 0.00008 0.00029 0.00000 0.00479 -0.00007 0.00002 0.00007 0.00274 0.00016 0.00005 0.00016 115.34761 -42.00474 -41.94129 23.90001 1.84114 -1.08927 90.12185 -3.20731 19.82113 -1.39648 1.59920 -0.25198 0.12913 -0.15609 0.13288 0.13789 0.04006 0.01315 0.01198 0.00493 -0.61726 7.26768 -122.88064 10.70370 0.34605 1.30081 0.01177 5.37945 -0.33310 0.08268 0.30476 3.07651 0.72747 0.22636 0.72695 41.15889 -14.98834 -14.96569 8.52812 0.65696 -0.38868 32.15772 -1.14445 7.07267 -0.49830 0.57063 -0.08991 0.04608 -0.05570 0.04742 0.04920 0.01429 0.00469 0.00427 0.00176 -0.22025 2.59329 -43.84687 3.81935 0.12348 0.46416 0.00420 1.91952 -0.11886 0.02950 0.10875 1.09778 0.25958 0.08077 0.25939 38.47582 -14.01127 -13.99011 7.97218 0.61414 -0.36334 30.06141 -1.06984 6.61162 -0.46582 0.53343 -0.08405 0.04307 -0.05207 0.04433 0.04599 0.01336 0.00439 0.00400 0.00164 -0.20590 2.42424 -40.98857 3.57037 0.11543 0.43390 0.00393 1.79439 -0.11111 0.02758 0.10166 1.02621 0.24266 0.07551 0.24248 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 -0.112072 0.006244 0.018850 0.010146 0.003167 0.004012 -0.028718 0.004733 0.001730 0.001669 0.004085 0.007719 0.002070 0.001887 0.001054 0.001750 0.000469 0.000298 0.000185 0.000432 -0.002594 -0.006176 0.004296 -0.007025 -0.001500 -0.006310 -0.002297 -0.006862 -0.006609 -0.002529 -0.000534 -0.001215 0.000527 -0.000493 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-0.001512 -0.001178 -0.003137 0.000681 -0.001219 -0.002123 0.000179 -0.002785 -0.000698 -0.000212 -0.000476 -0.000010 -0.046770 0.030111 -0.024439 -0.010240 -0.006501 -0.003781 0.010460 0.001868 0.014431 0.004928 0.001721 0.000933 -0.000026 0.001261 0.000688 0.001750 0.001134 0.001139 0.001110 0.000696 0.002009 -0.000419 -0.002676 0.001174 0.001529 0.003057 -0.001116 -0.001860 -0.000197 0.000353 -0.000830 -0.003495 -0.001802 -0.001850 -0.001423 -0.111055 -0.016120 0.002319 0.005088 0.000478 0.001148 0.035798 0.004298 -0.007273 -0.001750 -0.000712 -0.000320 0.000066 0.000348 0.000016 0.000560 0.000331 0.000084 0.000584 0.000211 0.000018 0.004203 -0.045843 -0.002746 -0.002289 -0.006330 -0.003512 0.004060 0.002414 0.001355 0.001956 0.001731 0.000456 0.001537 0.000041 0.9254 -0.338 0.1713 -0.0792 0.2694 0.9598 0.3706 0.9018 -0.2226 -0.1892 -0.183 0.3722 -32.392 -31.327 63.719 -11.558 -11.178 22.737 -10.805 -10.45 21.255 1 B 11 -0.5521 0.3864 0.7388 0.4356 0.8892 -0.1395 0.7109 -0.2448 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 5 1 1 6 1 1 6 1 6 1 6 1 1 6 1 8 6 1 1 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 11.00931 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 30.97376 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 189.15796 1983.41857 4081.07733 4378.88741 0.99992 -0.01229 -0.00391 0.01221 0.99975 -0.01884 0.00414 0.01879 0.99981 asymmetric 1 0.04367 0.02122 0.01978 0.90991 0.44222 0.41215 804388.9 25.41 51.06 70.25 76.58 85.93 91.20 115.87 118.05 146.01 148.07 160.17 222.24 260.20 271.11 276.52 307.12 321.57 376.21 378.46 409.05 473.13 488.85 549.35 558.11 656.68 767.54 868.89 957.84 966.77 1028.81 1039.08 1052.36 1104.01 1124.02 1153.04 1289.01 1305.83 1413.57 1420.63 1425.64 1434.39 1457.91 1487.71 1488.13 1529.57 1546.24 1572.83 1591.96 1624.43 1705.66 1727.70 1800.46 1808.42 1825.07 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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)|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) 0 2-A -797.590668 0.753169 0. 0.750006 1.285E-9 3.521E-6 0.3063756 0.326356 -797.2643119 -797.2633678 -797.3355444 6.9232997,-0.521268,-6.4020317,-1.7591461,-1.3189792,2.1047303 C01 [X(C9H23B1O1P1)] -0.4258317 0.7797287 -2.1670924 -0.1329832 -0.1894814 0.001556 -0.1992539 -0.458012 -0.0765976 -0.0686599 -0.0936798 -0.2105914 -0.1815688 0.1175392 -0.0854737 0.1196809 -0.052531 0.1056987 -0.0407847 0.0892814 -0.1533231 -0.2249577 0.0698627 0.111088 0.0674534 0.0060928 0.0163452 0.1194141 0.021142 -0.1757536 -0.1850398 -0.0146156 -0.0226038 -0.008928 -0.1532419 -0.0364391 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AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:1.0471,-.5699,2.3228;1.987,-1.1694,2.7933;.027,-.3033,2.9156;2.8802,.1512,-.0092;3.2572,.957,.6397;3.4334,-.7527,.2925;.487,-1.3647,-.7031;-.5906,-1.4345,-.487;.1905,1.3762,.0712;-.8482,1.1503,.3586;-3.0609,-.0394,1.7615;-2.1142,-.5152,2.0305;-3.715,.3173,2.5571;-3.4357,.1021,.4919;-4.381,.5847,.2081;-2.6921,-.3597,-.5423;-2.9703,.1861,-1.8043;-2.7362,1.2647,-1.8425;-2.3381,-.3387,-2.5319;-4.0284,.041,-2.0861;.1994,1.4864,-1.0257;.581,-.9455,-1.7195;1.1396,-.1332,.5126;.6817,2.6428,.7632;.0182,3.4902,.5358;.7036,2.5077,1.8548;1.6966,2.9191,.4372;1.1626,-2.7271,-.5981;1.1088,-3.1103,.4326;.6732,-3.4578,-1.2587;2.2254,-2.6818,-.8841;3.1081,.4744,-1.4815;4.1733,.6717,-1.6726;2.8066,-.3576,-2.1356;2.5476,1.3689,-1.7951; Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C9H23BOP)] 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 0 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:1.0471,-.5699,2.3228;1.987,-1.1694,2.7933;.027,-.3033,2.9156;2.8802,.1512,-.0092;3.2572,.957,.6397;3.4334,-.7527,.2925;.487,-1.3647,-.7031;-.5906,-1.4345,-.487;.1905,1.3762,.0712;-.8482,1.1503,.3586;-3.0609,-.0394,1.7615;-2.1142,-.5152,2.0305;-3.715,.3173,2.5571;-3.4357,.1021,.4919;-4.381,.5847,.2081;-2.6921,-.3597,-.5423;-2.9703,.1861,-1.8043;-2.7362,1.2647,-1.8425;-2.3381,-.3387,-2.5319;-4.0284,.041,-2.0861;.1994,1.4864,-1.0257;.581,-.9455,-1.7194;1.1396,-.1332,.5126;.6817,2.6428,.7632;.0182,3.4902,.5358;.7036,2.5077,1.8548;1.6966,2.9191,.4372;1.1626,-2.7271,-.5981;1.1088,-3.1103,.4326;.6732,-3.4578,-1.2587;2.2254,-2.6818,-.8841;3.1081,.4744,-1.4815;4.1733,.6717,-1.6726;2.8066,-.3576,-2.1356;2.5476,1.3689,-1.7951; chk=PEt3_OMe_add1.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 11 1 1 12 1 1 12 1 12 1 12 1 1 12 1 16 12 1 1 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 1 0 1 1 0 1 0 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 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: "PEt3_OMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 789 A 705 A 705 1021 789 53 52 861.9305127888 35 35 35 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 -0.0276833747 0.000000 1.209998 0.000000 1.209602 2.146293 0.000000 3.052563 3.224234 4.111127 0.000000 3.169941 3.282220 4.147523 1.101045 0.000000 3.138392 2.918830 4.322693 1.101859 1.753426 0.000000 3.178227 3.809552 3.799033 2.916693 3.855784 3.169712 0.000000 3.365160 4.180237 3.638442 3.845718 4.668406 4.155135 1.101279 0.000000 3.096876 4.137285 3.307220 2.956621 3.146987 3.885550 2.863521 2.970104 0.000000 3.226330 4.398496 3.068686 3.877416 4.119518 4.685892 3.038904 2.731736 1.101122 0.000000 4.180052 5.274768 3.307120 6.202343 6.493847 6.696504 4.518673 3.620004 3.928450 2.877447 0.000000 3.175310 4.222517 2.326607 5.435911 5.740563 5.818352 3.867891 3.082899 3.567661 2.678097 1.093212 0.000000 4.849768 5.897373 3.810059 7.078880 7.259307 7.574500 5.578045 4.700727 4.749100 3.707559 1.089945 1.879599 0.000000 4.888691 6.026470 4.246023 6.335955 6.748885 6.924936 4.355084 3.378400 3.866479 2.794964 1.331262 2.120068 2.095052 0.000000 5.938822 7.093046 5.248755 7.277409 7.659437 7.928476 5.322391 4.350557 4.641536 3.580985 2.131895 3.109561 2.456134 1.098689 0.000000 4.715381 5.803087 4.399282 5.621055 6.206842 6.194620 3.338055 2.361052 3.420384 2.547891 2.355018 2.641535 3.333284 1.354882 2.075419 0.000000 5.808935 6.895621 5.612496 6.119839 6.734159 6.803336 3.945946 3.166146 3.863207 3.179799 3.574011 3.991290 4.426393 2.344357 2.489700 1.402770 0.000000 5.918552 7.051550 5.721310 6.012129 6.494393 6.833208 4.312919 3.704977 3.498639 2.902203 3.846407 4.307623 4.605642 2.700100 2.715286 2.081132 1.104392 0.000000 5.922912 6.910422 5.938820 5.816815 6.560875 6.438877 3.518297 2.904502 4.013819 3.576578 4.364051 4.571306 5.312574 3.246863 3.540278 2.020910 1.097494 1.790160 0.000000 6.750760 7.839564 6.448409 7.214941 7.832578 7.871886 4.927225 4.068498 4.923029 4.161896 3.968207 4.573891 4.661968 2.646013 2.384036 2.080769 1.104585 1.796308 1.788818 0.000000 4.019891 4.983341 4.332031 3.162741 3.521935 4.148504 2.883646 3.073411 1.102503 1.768275 4.552625 4.324372 5.433791 4.175347 4.828620 3.464457 3.513388 3.055189 3.469638 4.592183 0.000000 4.086296 4.731994 4.711960 3.068288 4.043128 3.495925 1.103435 1.769397 2.957877 3.279190 5.118750 4.638069 6.191844 4.703309 5.538807 3.527322 3.728190 3.987995 3.090216 4.728009 2.557503 0.000000 1.864385 2.644477 2.653484 1.839256 2.385107 2.386135 1.849426 2.384579 1.836815 2.371154 4.383291 3.610759 5.286812 4.581401 5.575431 3.980743 4.728780 4.745839 4.626639 5.787261 2.423548 2.440074 0.000000 3.589872 4.511952 3.706834 3.411421 3.080625 4.395737 4.271739 4.450388 1.524626 2.175287 4.711491 4.404158 5.287479 4.845839 5.493196 4.701276 5.095553 4.513464 5.372746 6.088835 2.184097 4.364568 2.824633 0.000000 4.553699 5.539313 4.478112 4.431353 4.113296 5.452051 5.032313 5.066438 2.171285 2.501385 4.841559 4.777491 5.299933 4.838419 5.282209 4.830024 5.032269 4.265641 5.442698 5.928451 2.546849 5.007788 3.793009 1.100036 0.000000 3.131912 4.006150 3.079734 3.710120 3.225250 4.530204 4.645937 4.764382 2.173609 2.547322 4.546181 4.136301 4.981480 4.977737 5.679973 5.049581 5.681145 5.200652 6.049477 6.633776 3.097489 4.971353 2.994300 1.100066 1.781718 0.000000 4.018754 4.727734 4.394709 3.043263 2.515272 4.064441 4.595007 5.003891 2.186952 3.100082 5.756742 5.371728 6.367776 5.854802 6.514494 5.565085 5.854318 5.252010 5.975555 6.886673 2.536600 4.564059 3.103612 1.101133 1.775621 1.778964 0.000000 3.632936 3.821968 4.417030 3.403269 4.414995 3.138192 1.524408 2.181079 4.269697 4.471357 5.534433 4.747597 6.558557 5.507873 6.507680 4.524033 5.198358 5.717051 4.658264 6.068225 4.343347 2.184074 2.821839 5.560636 6.422657 5.799206 5.765173 0.000000 3.166996 3.179765 3.900554 3.737760 4.604483 3.313884 2.173407 2.557739 4.593737 4.689114 5.346308 4.435693 6.287337 5.565510 6.621272 4.792003 5.701668 6.253105 5.324596 6.531877 4.907488 3.097832 2.978340 5.778381 6.690755 5.809352 6.057992 1.100934 0.000000 4.615896 4.835424 5.271882 4.411075 5.456298 4.164464 2.173599 2.507298 5.036766 5.115143 5.894977 5.219894 6.933078 5.711383 6.636124 4.629986 5.181766 5.853820 4.518602 5.918687 4.972301 2.555893 3.795798 6.426928 7.205799 6.729166 6.677449 1.099908 1.780766 0.000000 4.016487 3.983379 4.992727 3.036509 4.077639 2.562273 2.188475 3.105343 4.639002 5.067120 6.475063 5.658712 7.491610 6.456822 7.450296 5.448899 6.005530 6.411772 5.387999 6.925875 4.636617 2.533081 3.102408 5.783382 6.706773 6.062010 5.778880 1.101518 1.778824 1.775326 0.000000 4.450929 4.715181 5.425152 1.524534 2.180509 2.181448 3.295203 4.279424 3.425900 4.415345 6.988450 6.370779 7.930344 6.845040 7.678164 5.934684 6.093822 5.908598 5.605886 7.175208 3.113300 2.908433 2.867175 3.953267 4.765778 4.587712 3.413330 3.849071 4.528935 4.630397 3.331281 0.000000 5.222836 5.302295 6.260528 2.170300 2.503517 2.537368 4.321561 5.341996 4.404590 5.437897 8.039512 7.392959 8.957820 7.931401 8.759095 7.033899 7.161344 6.937059 6.645168 8.236354 4.107857 3.939839 3.824477 4.691495 5.485149 5.277592 3.954362 4.665978 5.303498 5.429091 3.957531 1.100064 0.000000 4.797731 5.062126 5.765742 2.187741 3.103774 2.538678 2.906406 3.926719 3.836709 4.674684 7.051057 6.449558 8.062825 6.788372 7.618627 5.724945 5.811942 5.782852 5.160043 6.846848 3.380810 2.339310 3.137277 4.681974 5.451382 5.343782 4.311443 3.268315 4.129918 3.864200 2.702974 1.100408 1.772447 0.000000 4.792371 5.273525 5.598173 2.186931 2.569253 3.105409 3.593175 4.406635 3.006513 4.027112 6.788841 6.318071 7.698565 6.529571 7.254917 5.657932 5.643298 5.285115 5.227749 6.715101 2.473846 3.038026 3.092575 3.413107 4.041193 4.244841 2.847913 4.486485 5.205371 5.205574 4.164301 1.101169 1.773121 1.778682 0.000000 C9H23BOP(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 0 165.88046099999997 AuxInfo=1/0/N:24,28,32,9,7,4,1,23;11,17,14,16/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3/rA:35nBHHCHHCHCHC3HHC3HOCHHHHHP4CHHHCHHHCHHH/rB:s1;s1;;s4;s4;;s7;;s9;;s11;s11;s11;s14;s14;s16;s17;s17;s17;s9;s7;s1s4s7s9;s9;s24;s24;s24;s7;s28;s28;s28;s4;s32;s32;s32;/rC:.9708,.6753,2.2924;1.9074,.4238,3.016;-.0799,1.1508,2.6572;2.8762,.2506,-.0543;3.2032,1.2863,.1264;3.4422,-.366,.6623;.5576,-1.517,.0287;-.5255,-1.521,.2279;.1516,1.2374,-.6408;-.8911,1.1338,-.3023;-3.1244,.6803,1.4545;-2.1763,.4388,1.9421;-3.8204,1.3495,1.9602;-3.4509,.1683,.2697;-4.3972,.4086,-.2341;-2.6528,-.7048,-.3909;-2.8947,-.856,-1.7643;-2.6902,.0766,-2.3194;-2.2186,-1.6398,-2.1291;-3.9358,-1.1674,-1.9623;.2021,.7996,-1.6514;.681,-1.6422,-1.0607;1.1246,.1786,.502;.5777,2.7013,-.645;-.1,3.2998,-1.2716;.5588,3.1161,.3737;1.5967,2.829,-1.0423;1.267,-2.6238,.8003;1.1821,-2.4583,1.8854;.8261,-3.6049,.5702;2.3389,-2.6759,.5517;3.1548,-.1746,-1.4916;4.2208,-.0478,-1.7316;2.9041,-1.2324,-1.6625;2.5822,.4277,-2.2141; 0.9099144 0.4422218 0.4121461 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 785 785 785 785 785 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -797.949302991404 -798.081030384562 -0.131727393157 -798.218310471823 -0.137280087261 -798.218568049700 -0.000257577878 -798.218616657293 -0.000048607593 -798.218626089176 -0.000009431883 -798.218626991620 -0.000000902444 -798.218627134810 -0.000000143190 -798.218627162076 -0.000000027266 -798.218627168655 -0.000000006579 -798.218627169318 -0.000000000663 -798.218627169395 -0.000000000077 -798.218627169411 -0.000000000016 -798.218627169 13 0.7533 7.946696281578e+02 -3.594852157944e+03 1.140061073203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571601722 LenY= 1570978412 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. 0.7533 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 B H H C H H C H C H C H H C H O C H H H H H P C H H H C H H H C H H H 11 1 1 13 1 1 13 1 13 1 13 1 1 13 1 17 13 1 1 1 1 1 31 13 1 1 1 13 1 1 1 13 1 1 1 0.02166 -0.00974 -0.00969 0.01673 0.00061 -0.00021 0.06112 -0.00072 0.01310 -0.00027 0.00113 -0.00009 0.00005 -0.00008 0.00004 -0.00016 0.00002 0.00000 -0.00000 0.00000 -0.00013 0.00182 -0.07272 0.00802 0.00008 0.00028 -0.00002 0.00407 -0.00013 -0.00003 0.00006 0.00251 0.00016 0.00006 0.00017 31.07100 -43.54968 -43.32908 18.80622 2.73143 -0.91903 68.71131 -3.20726 14.72396 -1.22299 1.27317 -0.38598 0.20625 -0.09476 0.17768 0.09993 0.02368 0.01176 -0.00242 0.00528 -0.57327 8.13633 -131.69617 9.01059 0.36404 1.23740 -0.08149 4.56989 -0.55908 -0.13328 0.25567 2.82677 0.72814 0.25528 0.75666 11.08690 -15.53961 -15.46089 6.71053 0.97464 -0.32793 24.51790 -1.14443 5.25387 -0.43639 0.45430 -0.13773 0.07359 -0.03381 0.06340 0.03566 0.00845 0.00419 -0.00086 0.00188 -0.20456 2.90324 -46.99247 3.21520 0.12990 0.44154 -0.02908 1.63065 -0.19949 -0.04756 0.09123 1.00866 0.25982 0.09109 0.27000 10.36417 -14.52661 -14.45302 6.27308 0.91111 -0.30656 22.91963 -1.06983 4.91138 -0.40795 0.42468 -0.12875 0.06880 -0.03161 0.05927 0.03333 0.00790 0.00392 -0.00081 0.00176 -0.19122 2.71399 -43.92911 3.00561 0.12143 0.41275 -0.02718 1.52435 -0.18649 -0.04446 0.08528 0.94291 0.24288 0.08515 0.25239 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 -0.116021 0.005059 0.017152 0.009504 0.003261 0.004111 -0.028665 0.004606 0.002306 0.001690 0.004224 0.007783 0.002049 0.001897 0.001062 0.001889 0.000462 0.000298 0.000187 0.000437 -0.002545 -0.005983 -0.005011 -0.007467 -0.001514 -0.006430 -0.002317 -0.007397 -0.006774 -0.002613 -0.000525 -0.001285 0.000529 -0.000496 -0.001148 0.274751 0.000790 0.008455 -0.002531 -0.002996 -0.002330 0.050237 -0.001770 -0.006872 -0.003537 -0.002256 -0.003777 -0.000954 -0.001149 -0.000663 -0.001426 -0.000554 -0.000714 -0.000548 -0.000427 -0.002276 -0.000329 0.082739 -0.003716 0.000185 0.003306 -0.000596 0.002520 0.009294 0.003469 0.002025 -0.002847 -0.001194 -0.000688 -0.001537 -0.158730 -0.005850 -0.025607 -0.006973 -0.000265 -0.001781 -0.021572 -0.002836 0.004566 0.001847 -0.001968 -0.004006 -0.001095 -0.000748 -0.000399 -0.000462 0.000092 0.000416 0.000361 -0.000010 0.004822 0.006312 -0.077728 0.011183 0.001328 0.003125 0.002913 0.004877 -0.002520 -0.000855 -0.001500 0.004132 0.000665 0.001184 0.002685 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 0.192502 0.004672 -0.007901 -0.012864 0.003578 -0.003741 0.025436 0.006413 -0.007791 -0.001094 -0.001121 -0.000977 -0.000679 0.000107 -0.000000 0.000383 0.000290 0.000110 0.000459 0.000274 -0.000486 0.001319 0.039528 -0.001558 -0.001226 -0.003241 0.000683 -0.001190 -0.002180 0.000230 -0.002808 -0.000724 -0.000204 -0.000467 -0.000025 -0.048349 0.029145 -0.024180 -0.010027 -0.006494 -0.003817 0.009968 0.001967 0.014489 0.005036 0.001949 0.000902 -0.000046 0.001255 0.000691 0.001790 0.001134 0.001141 0.001110 0.000698 0.002051 -0.000378 -0.004387 0.001116 0.001527 0.003100 -0.001125 -0.001937 -0.000220 0.000333 -0.000834 -0.003662 -0.001814 -0.001880 -0.001420 -0.113951 -0.016007 0.001969 0.005345 0.000504 0.001173 0.035370 0.004285 -0.007130 -0.001816 -0.000816 -0.000323 0.000073 0.000343 0.000011 0.000536 0.000336 0.000080 0.000588 0.000211 -0.000061 0.003826 -0.051732 -0.002486 -0.002271 -0.006313 -0.003588 0.003971 0.002333 0.001353 0.001990 0.001764 0.000473 0.001552 0.000019 0.9252 -0.3366 0.1751 -0.0828 0.2713 0.9589 0.3702 0.9017 -0.2231 -0.1952 -0.1868 0.382 -33.42 -31.982 65.401 -11.925 -11.412 23.337 -11.148 -10.668 21.816 1 B 11 -0.5589 0.3857 0.7341 0.4358 0.8898 -0.1357 0.7055 -0.244 0.6653 -0.0364 0.0055 0.0309 -19.447 2.945 16.501 -6.939 1.051 5.888 -6.487 0.982 5.504 2 H 1 0.4144 0.0329 0.9095 0.2935 0.9411 -0.1678 0.8615 -0.3364 -0.3803 -0.0366 0.0056 0.0309 -19.502 3.01 16.493 -6.959 1.074 5.885 -6.505 1.004 5.501 3 H 1 0.5491 0.3102 0.776 0.2691 0.8135 -0.5156 0.7912 -0.4919 -0.3632 -0.0119 -0.0102 0.0221 -1.601 -1.365 2.966 -0.571 -0.487 1.058 -0.534 -0.455 0.989 4 C 13 0.5693 -0.5752 0.5874 0.194 0.7883 0.5839 0.7989 0.2185 -0.5604 -0.0071 -0.0017 0.0088 -3.763 -0.93 4.693 -1.343 -0.332 1.674 -1.255 -0.31 1.565 5 H 1 0.5254 0.7169 0.4583 0.1131 -0.5927 0.7974 0.8433 -0.3672 -0.3925 -0.0043 -0.0032 0.0075 -2.306 -1.704 4.01 -0.823 -0.608 1.431 -0.769 -0.569 1.338 6 H 1 0.6825 -0.4387 0.5846 -0.6824 -0.0963 0.7246 0.2616 0.8935 0.3651 -0.0365 -0.0357 0.0721 -4.895 -4.785 9.68 -1.747 -1.708 3.454 -1.633 -1.596 3.229 7 C 13 -0.3118 0.7643 -0.5645 -0.5405 0.3459 0.7669 0.7814 0.5442 0.3052 -0.0076 -0.0023 0.0098 -4.029 -1.222 5.251 -1.438 -0.436 1.874 -1.344 -0.407 1.751 8 H 1 0.7145 0.5895 -0.3767 -0.2728 0.7306 0.6259 0.6442 -0.3445 0.6829 -0.0118 -0.0101 0.0218 -1.578 -1.351 2.93 -0.563 -0.482 1.045 -0.526 -0.451 0.977 9 C 13 -0.2187 0.869 0.4439 0.6974 0.4574 -0.5518 0.6825 -0.1889 0.706 -0.0042 -0.003 0.0072 -2.235 -1.607 3.843 -0.798 -0.574 1.371 -0.746 -0.536 1.282 10 H 1 -0.0906 0.6812 0.7264 0.3218 0.7103 -0.626 0.9425 -0.177 0.2836 -0.003 -0.002 0.005 -0.399 -0.274 0.674 -0.143 -0.098 0.24 -0.133 -0.092 0.225 11 C 13 -0.0182 0.5483 0.8361 0.1134 0.8319 -0.5432 0.9934 -0.085 0.0773 -0.0042 -0.0037 0.0079 -2.261 -1.974 4.235 -0.807 -0.704 1.511 -0.754 -0.658 1.412 12 H 1 0.1389 0.704 -0.6965 0.1599 0.6781 0.7174 0.9773 -0.211 -0.0184 -0.0012 -0.001 0.0022 -0.619 -0.553 1.172 -0.221 -0.197 0.418 -0.206 -0.185 0.391 13 H 1 -0.2461 -0.65 0.719 -0.2893 0.7573 0.5856 0.9251 0.0638 0.3744 -0.0015 -9.0E-4 0.0024 -0.2 -0.124 0.324 -0.071 -0.044 0.116 -0.067 -0.041 0.108 14 C 13 -0.3146 -0.5219 0.7929 -0.1945 0.853 0.4843 0.9291 0.0018 0.3699 -7.0E-4 -7.0E-4 0.0013 -0.363 -0.351 0.714 -0.13 -0.125 0.255 -0.121 -0.117 0.238 15 H 1 0.2281 0.747 -0.6244 -0.4417 0.651 0.6174 0.8677 0.1349 0.4785 -0.0018 -0.0012 0.0029 0.127 0.085 -0.212 0.045 0.03 -0.076 0.042 0.028 -0.071 16 O 17 -0.5879 -0.2578 0.7667 -0.3234 0.9437 0.0694 0.7414 0.2072 0.6382 -9.0E-4 -6.0E-4 0.0015 -0.119 -0.084 0.204 -0.043 -0.03 0.073 -0.04 -0.028 0.068 17 C 13 0.6991 -0.3229 -0.638 0.1951 0.9445 -0.2643 0.6879 0.0603 0.7233 -8.0E-4 -7.0E-4 0.0015 -0.424 -0.381 0.805 -0.151 -0.136 0.287 -0.141 -0.127 0.268 18 H 1 -0.4727 -0.5551 0.6845 -0.6092 0.7671 0.2014 0.6368 0.3218 0.7007 -9.0E-4 -8.0E-4 0.0016 -0.471 -0.404 0.875 -0.168 -0.144 0.312 -0.157 -0.135 0.292 19 H 1 -0.4243 -0.4753 0.7708 -0.4512 0.849 0.2751 0.7851 0.2311 0.5747 -5.0E-4 -5.0E-4 0.001 -0.28 -0.269 0.549 -0.1 -0.096 0.196 -0.093 -0.09 0.183 20 H 1 0.8838 0.4127 -0.2205 -0.3939 0.9106 0.1252 0.2525 -0.0237 0.9673 -0.0033 -0.0021 0.0054 -1.752 -1.107 2.859 -0.625 -0.395 1.02 -0.584 -0.369 0.954 21 H 1 0.9543 -0.2773 0.1117 0.2986 0.8657 -0.4019 0.0147 0.4168 0.9089 -0.0064 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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)|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) GINC-NODO01 AIMARA 2025-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-798.2186272 S2=0.753317 S2-1=0. S2A=0.750007 RMSD=4.923e-09 Dipole=-0.3781875,0.7272917,-2.1183672 Quadrupole=6.6137938,-0.519944,-6.0938498,-1.5838044,-1.2912524,2.0680066 PG=C01 [X(C9H23B1O1P1)] 0 1.0471385631 -0.5699146218 2.3227624179 0 1.9869857799 -1.1694072462 2.7932855473 0 0.0270194596 -0.3032929763 2.9155582786 0 2.8802314382 0.151247201 -0.0091543248 0 3.2571977022 0.9569809413 0.639683082 0 3.4334025604 -0.7526792453 0.2925291958 0 0.4869973864 -1.3646646648 -0.7030831069 0 -0.5906116953 -1.434464812 -0.4869759306 0 0.1905005462 1.3761945013 0.0712133152 0 -0.8481717726 1.1503009538 0.3586190286 0 -3.0609420535 -0.0393646979 1.761488946 0 -2.1142237925 -0.5152316568 2.030539301 0 -3.7150284489 0.317281667 2.5570737825 0 -3.4356884164 0.1020580457 0.4919126014 0 -4.3810061636 0.5847143039 0.2081277609 0 -2.6921092067 -0.3596560933 -0.5423094061 0 -2.9703109443 0.186121468 -1.8042505485 0 -2.736233082 1.2647444099 -1.8424961853 0 -2.3381251136 -0.338674634 -2.5318650099 0 -4.0284121283 0.0409650409 -2.0861352288 0 0.1993996891 1.4864049201 -1.025731249 0 0.5809888816 -0.9454596271 -1.7194501473 0 1.1396221771 -0.1331842704 0.512611561 0 0.6817352493 2.6427981219 0.763231116 0 0.0181593808 3.4901705261 0.5358426244 0 0.703557932 2.5077126877 1.8547532643 0 1.6965519762 2.9191183147 0.4372128822 0 1.1625955347 -2.7271469883 -0.5980661017 0 1.1087813393 -3.11029099 0.4326424522 0 0.6731757943 -3.4577877969 -1.2586943343 0 2.2253560503 -2.6817674026 -0.8841125789 0 3.1081274596 0.4743786259 -1.4815171552 0 4.1733410565 0.6716809708 -1.6726495542 0 2.8066476666 -0.3575741372 -2.1356295023 0 2.5476431944 1.3688771608 -1.7950517933