Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 81 82 393 (5D, 7F) def2SVP 123 123 C1[X(C12H25BIN3P)] C1[X(C12H25BIN3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 354.83773099999996 0 2 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:-.0002,-.0489,.504;-1.4077,-.6643,-.1994;.0006,1.5351,-.1689;1.4061,-.6664,-.1999;1.203,2.3225,.0632;1.2215,3.173,-.637;1.2483,2.7238,1.0944;2.1028,1.7179,-.103;-1.2007,2.324,.0641;-1.2194,3.1738,-.6368;-2.1012,1.72,-.1;-1.244,2.7263,1.095;-1.6961,-.5054,-1.6103;-1.1777,.3737,-2.0125;-1.3927,-1.3929,-2.1983;-2.7799,-.3599,-1.7607;-2.1135,-1.7668,.423;-3.2031,-1.6051,.3567;-1.883,-2.7319,-.0675;-1.8398,-1.8437,1.4829;2.1128,-1.7677,.4235;1.8365,-1.8459,1.4827;1.8853,-2.7329,-.0682;3.2023,-1.6039,.36;1.6955,-.5071,-1.6105;1.3945,-1.3954,-2.1985;1.1754,.3707,-2.0134;2.7791,-.3592,-1.7601;0,-.2227,2.4261;1.7188,.553,2.7676;4.3314,2.1063,3.2822;4.3161,3.1581,4.1842;5.4844,1.6942,2.6332;5.5157,3.8287,4.4445;3.3913,3.4578,4.6842;6.6778,2.3728,2.9016;5.4664,.8577,1.9297;6.6925,3.4371,3.8043;5.5297,4.6609,5.1534;7.601,2.0656,2.403;7.627,3.9632,4.0116;.0246,-1.3526,2.7654;-.888,.3756,2.9219; /usr/local/CompChem/Gaussian/g16/g16 Output=4fos_PhI_add2.log chk=4fos_PhI_add2.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 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 127 12 12 12 12 1 12 1 12 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 5 0 0 0 0 1 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 32 32 33 33 34 34 36 36 38 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 42 43 31 32 33 34 35 36 37 38 39 38 40 41 1.6895 1.721 1.6895 1.93 1.4488 1.4495 1.4559 1.4559 1.4495 1.4487 1.1017 1.1075 1.0966 1.1017 1.0966 1.1075 1.097 1.107 1.1038 1.1035 1.1069 1.0973 1.0974 1.1069 1.1035 1.1069 1.097 1.1039 1.9165 1.18 1.18 3.0827 1.3857 1.3858 1.3988 1.0931 1.3989 1.0932 1.3957 1.0933 1.3957 1.0933 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 42 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 42 43 42 43 43 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 99.954 112.7596 112.4526 99.968 118.183 112.4525 122.0959 120.2586 113.8667 115.8381 115.8313 111.2818 120.2857 122.1251 113.8842 109.2681 112.2168 110.8145 108.1369 108.3955 107.8983 109.2726 110.806 112.2132 108.4022 108.1403 107.8963 110.5403 112.017 110.0334 108.5494 107.963 107.6048 110.0917 111.8095 110.2791 107.8644 108.3362 108.3564 110.2746 111.7942 110.1099 108.3552 108.3367 107.867 112.0078 110.5413 110.0466 108.5464 107.605 107.9606 98.1114 111.8795 111.8795 108.5237 113.256 112.3583 118.8006 118.4945 122.6698 118.3949 121.0112 120.5937 118.4047 121.0174 120.5777 120.2104 119.773 120.0165 120.1989 119.7806 120.0204 120.1212 119.939 119.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 29 29 30 30 31 31 5 5 -1 -2 175.9489 estimate D2E/DX2|estimate D2E/DX2 175.0673 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 42 42 43 43 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 42 43 30 42 43 30 42 43 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 46.593 -156.6501 -58.7271 98.0298 172.8466 -30.3965 -171.198 55.7662 -55.7531 171.2111 66.5296 -66.5062 -98.1865 58.7925 156.5024 -46.5186 30.2398 -172.7812 179.3883 65.6192 -61.4666 -64.9146 -178.6837 54.2305 50.8013 -62.9678 169.9464 -24.9353 96.2599 -144.0902 176.9495 -61.8553 57.7946 139.9651 -100.1539 20.4753 -61.4781 58.4029 179.0321 163.6217 -76.4457 44.2461 -61.292 58.6406 179.3324 -163.5459 -44.1644 76.5164 61.3645 -179.254 -58.5731 -20.1626 100.4517 -139.6618 -178.9267 -58.3123 61.5741 -96.5087 24.6772 143.8381 61.8175 -176.9967 -57.8357 126.1953 -53.9554 -116.4534 63.3959 9.584 -170.5667 177.918 -1.9271 0.1065 -179.7386 -177.9354 1.9033 -0.1175 179.7211 -0.0153 -179.9097 179.8304 -0.064 0.0374 179.9206 -179.802 0.0812 -0.0604 -179.9383 179.8337 -0.0441 0.0492 179.927 -179.8338 0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 412 A 393 A 679 412 1810.0546665274 43 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 64 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00096 0.00242 0.00279 0.00350 0.00494 0.00868 0.00957 0.01059 0.01119 0.01196 0.01350 0.01412 0.01590 0.02035 0.02124 0.02129 0.02147 0.02178 0.02180 0.02268 0.02563 0.02663 0.02855 0.03792 0.04605 0.04901 0.05853 0.06620 0.07248 0.07265 0.07274 0.07298 0.07335 0.07394 0.07400 0.07522 0.07543 0.07581 0.07586 0.07677 0.07910 0.08224 0.11037 0.11235 0.12568 0.15453 0.15671 0.15824 0.15889 0.15927 0.15977 0.15989 0.15991 0.15998 0.16009 0.16016 0.16022 0.16038 0.16042 0.16081 0.16099 0.16102 0.16160 0.16218 0.16311 0.16495 0.16662 0.16796 0.16808 0.17945 0.19434 0.20179 0.22174 0.22272 0.23130 0.23662 0.25348 0.25947 0.26293 0.26840 0.27053 0.31284 0.32879 0.32898 0.32923 0.32932 0.32937 0.33015 0.33054 0.33263 0.33289 0.33487 0.33498 0.33639 0.34036 0.34049 0.34086 0.34144 0.34193 0.34448 0.34484 0.34487 0.34546 0.35107 0.35632 0.36379 0.37469 0.38251 0.38402 0.38447 0.39011 0.39277 0.40765 0.41964 0.42517 0.43383 0.46427 0.46753 0.47762 0.49186 0.68486 0.96259 -2.75354413e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.18552 3.18405 3.16748 3.65636 2.73772 2.74139 2.74950 2.74881 2.74163 2.73965 2.08502 2.08474 2.07032 2.08337 2.07399 2.08866 2.07361 2.09051 2.08506 2.08445 2.09018 2.07205 2.07168 2.09015 2.08164 2.09041 2.07364 2.08310 4.26700 2.29266 2.29790 7.53391 2.60218 2.60250 2.64986 2.06515 2.64790 2.06455 2.63850 2.06548 2.64043 2.06663 2.06397 1.76814 1.96531 1.89258 1.80208 2.03294 1.99166 2.14159 2.10199 1.99595 2.12349 2.04746 1.97564 2.11635 2.11268 1.99826 1.91388 1.94572 1.93637 1.89767 1.89553 1.87335 1.91317 1.92943 1.94765 1.89018 1.89128 1.89077 1.92457 1.95915 1.91644 1.89726 1.88299 1.88136 1.91819 1.95356 1.93325 1.88291 1.88185 1.89191 1.93555 1.95540 1.90798 1.89840 1.87816 1.88611 1.95426 1.93236 1.91652 1.89352 1.89054 1.87438 1.88839 1.94736 1.80644 1.91946 1.90485 1.99209 2.24780 1.44794 2.19461 2.03680 2.13392 2.11245 2.03348 2.12909 2.12053 2.09706 2.09020 2.09591 2.10075 2.08930 2.09314 2.10357 2.08959 2.09002 2.24476 3.70717 0.78018 -2.69232 -1.13377 1.67691 2.92850 -0.54400 -2.70674 1.00959 -0.66943 3.04690 1.52775 -1.03911 -1.83665 0.93255 2.55398 -0.96000 0.33056 3.09977 -2.91461 1.25478 -0.89503 -0.93562 -3.04942 1.08396 1.16287 -0.95093 -3.10074 -0.40421 1.71399 -2.47680 3.04995 -1.11503 0.97736 2.43969 -1.75160 0.36203 -1.00671 1.08518 -3.08437 2.50061 -1.68011 0.40679 -1.19428 0.90819 2.99509 -2.61703 -0.53463 1.57091 1.05205 3.13445 -1.04320 -0.45903 1.66582 -2.52711 3.03218 -1.12616 0.96410 -1.69660 0.41895 2.48575 1.09619 -3.07145 -1.00465 0.78703 -1.33926 2.61624 0.48995 -0.82484 -2.95113 -1.96545 1.17054 0.00024 3.13623 2.34177 -0.78655 0.01111 -3.11722 -0.00720 3.13864 3.13992 0.00258 -0.01560 3.12504 3.11279 -0.02975 0.00247 -3.13398 3.13981 0.00335 0.00941 -3.13732 -3.13123 0.00522 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00005 0.00003 3.18554 3.18403 3.16747 3.65640 2.73771 2.74140 2.74948 2.74880 2.74163 2.73965 2.08502 2.08473 2.07033 2.08337 2.07399 2.08866 2.07361 2.09051 2.08507 2.08445 2.09018 2.07206 2.07168 2.09015 2.08164 2.09041 2.07364 2.08310 4.26708 2.29265 2.29788 7.53297 2.60218 2.60250 2.64986 2.06515 2.64790 2.06454 2.63850 2.06548 2.64043 2.06663 2.06397 1.76813 1.96530 1.89259 1.80213 2.03290 1.99165 2.14165 2.10190 1.99593 2.12358 2.04744 1.97566 2.11635 2.11263 1.99828 1.91390 1.94570 1.93638 1.89766 1.89552 1.87335 1.91318 1.92943 1.94764 1.89017 1.89129 1.89077 1.92458 1.95914 1.91645 1.89727 1.88299 1.88136 1.91820 1.95355 1.93325 1.88291 1.88185 1.89192 1.93554 1.95541 1.90798 1.89841 1.87816 1.88610 1.95426 1.93236 1.91653 1.89352 1.89054 1.87437 1.88830 1.94741 1.80647 1.91947 1.90482 1.99212 2.24781 1.44822 2.19457 2.03682 2.13392 2.11243 2.03351 2.12908 2.12053 2.09707 2.09019 2.09592 2.10075 2.08929 2.09315 2.10355 2.08959 2.09003 2.24485 3.70736 0.77988 -2.69279 -1.13413 1.67640 2.92815 -0.54451 -2.70636 1.00977 -0.66905 3.04709 1.52814 -1.03892 -1.83684 0.93229 2.55377 -0.96028 0.33038 3.09951 -2.91438 1.25502 -0.89486 -0.93541 -3.04919 1.08411 1.16310 -0.95068 -3.10056 -0.40411 1.71409 -2.47670 3.05022 -1.11477 0.97763 2.43967 -1.75162 0.36201 -1.00687 1.08503 -3.08453 2.50024 -1.68048 0.40641 -1.19447 0.90799 2.99488 -2.61686 -0.53446 1.57107 1.05202 3.13442 -1.04324 -0.45922 1.66564 -2.52729 3.03207 -1.12626 0.96400 -1.69656 0.41898 2.48578 1.09616 -3.07149 -1.00468 0.78712 -1.33920 2.61642 0.49010 -0.82472 -2.95104 -1.96579 1.17018 0.00035 3.13633 2.34189 -0.78644 0.01098 -3.11735 -0.00724 3.13862 3.13990 0.00257 -0.01555 3.12506 3.11286 -0.02972 0.00245 -3.13399 3.13976 0.00332 0.00943 -3.13732 -3.13118 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001478 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.375099e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 32 32 33 33 34 34 36 36 38 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 42 43 31 32 33 34 35 36 37 38 39 38 40 41 1.6857 1.6849 1.6762 1.9349 1.4487 1.4507 1.455 1.4546 1.4508 1.4498 1.1033 1.1032 1.0956 1.1025 1.0975 1.1053 1.0973 1.1063 1.1034 1.103 1.1061 1.0965 1.0963 1.1061 1.1016 1.1062 1.0973 1.1023 2.258 1.2132 1.216 3.9868 1.377 1.3772 1.4022 1.0928 1.4012 1.0925 1.3962 1.093 1.3973 1.0936 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 42 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 42 43 42 43 43 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 101.3068 112.6039 108.437 103.2516 116.4789 114.1136 122.7044 120.4351 114.3595 121.6671 117.3107 113.1956 121.2578 121.0474 114.492 109.6571 111.4815 110.9457 108.7282 108.6057 107.335 109.6167 110.5481 111.5924 108.2994 108.3625 108.3333 110.27 112.2509 109.8038 108.7052 107.8876 107.794 109.904 111.9308 110.7673 107.8828 107.8223 108.3986 110.8987 112.0364 109.3194 108.7706 107.6104 108.066 111.9706 110.7159 109.8087 108.4909 108.3199 107.3938 108.1966 111.5756 103.5013 109.977 109.1397 114.1384 128.7897 82.9607 125.7417 116.7002 122.2648 121.0342 116.5097 121.9881 121.4977 120.1529 119.7599 120.0868 120.3641 119.708 119.9279 120.5254 119.7248 119.7492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 29 30 31 5 -1 128.6154 -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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 42 42 43 43 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 42 43 30 42 43 30 42 43 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366786350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 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5.229888 5.608978 5.335407 6.057402 3.340711 3.325159 2.829157 4.400326 4.258173 5.144416 3.950818 4.780858 2.763005 3.780767 2.644339 3.078157 1.106197 0.000000 2.779510 3.186501 2.641457 2.105089 2.854012 2.950320 3.935030 2.549076 3.876396 4.060010 4.222844 4.739478 2.900118 2.326628 2.906014 3.932367 4.452225 5.191995 4.565880 4.995543 3.383875 4.199635 3.783670 3.654260 1.097321 1.788224 0.000000 3.566883 4.397462 3.779700 2.097635 3.532065 3.802588 4.433170 2.681102 5.197602 5.507293 5.651684 5.850947 4.443538 4.054909 4.258522 5.531931 5.441089 6.367595 5.379007 5.763403 2.688738 3.662413 3.133280 2.438630 1.102329 1.790353 1.772692 0.000000 1.934864 2.940806 3.080556 3.033667 3.913325 4.938029 3.962231 3.988028 3.568830 4.654347 3.494102 3.519934 4.326459 4.579998 4.952687 4.914646 3.193867 3.935710 3.925287 2.523655 3.298255 2.667482 3.864201 4.172374 4.401909 4.925871 4.655413 5.081962 0.000000 3.401601 4.890002 3.812807 3.923296 3.834241 4.909944 3.357717 3.774098 4.354276 5.303458 4.769981 3.875386 6.099605 6.026278 6.742772 6.781019 5.414285 6.152953 6.092317 4.774995 3.948614 3.151345 4.861099 4.322779 5.244041 6.050576 5.525227 5.514898 2.257999 0.000000 5.160083 6.783599 4.735077 4.594114 3.530780 4.039293 3.172298 2.898510 5.719481 6.089966 6.635622 5.533698 7.386554 6.812152 7.796903 8.304273 7.848556 8.708811 8.287650 7.646300 4.762332 4.723328 5.831554 4.241263 5.043559 6.074446 5.235189 4.533413 5.481673 3.986773 0.000000 5.664612 7.165892 4.855544 5.172632 3.448527 3.575294 3.128291 3.014179 5.716394 5.835415 6.734625 5.587971 7.539353 6.796042 7.977300 8.407560 8.383721 9.165009 8.856919 8.324696 5.631967 5.755952 6.677814 5.135548 5.329238 6.394910 5.273442 4.778001 6.283051 4.966778 1.377012 0.000000 4.846764 6.439415 4.813302 3.905582 3.828590 4.438053 3.795901 2.900242 6.026477 6.500947 6.813051 6.014013 7.070665 6.619124 7.312401 8.076258 7.400302 8.360079 7.675274 7.203179 3.775094 3.849507 4.773048 3.062735 4.331431 5.248239 4.783745 3.712665 5.242193 4.055276 1.377184 2.451182 0.000000 5.840600 7.186385 5.016228 5.093797 3.629724 3.479391 3.716551 3.053285 6.011871 5.994852 6.997471 6.129965 7.329616 6.519199 7.619789 8.239134 8.470610 9.265955 8.820892 8.569724 5.638484 6.019710 6.576695 5.051702 4.866158 5.858324 4.759396 4.152467 6.822693 5.874616 2.365935 1.402244 2.814764 0.000000 6.228118 7.695086 5.227357 5.975329 3.816063 3.826852 3.265218 3.673109 5.841517 5.863263 6.907936 5.570684 8.055771 7.263718 8.598523 8.836025 8.934925 9.635079 9.505695 8.860701 6.527126 6.567713 7.595614 6.120105 6.179822 7.268621 5.997122 5.722383 6.743513 5.305285 2.167280 1.092828 3.437108 2.177299 0.000000 5.072347 6.483201 4.987752 3.828248 3.999297 4.362758 4.296226 2.952565 6.316005 6.649385 7.084443 6.527072 6.865271 6.349822 6.941590 7.917945 7.522008 8.492235 7.659459 7.508934 3.818003 4.264159 4.664012 2.957125 3.772707 4.606088 4.229136 2.890583 5.898753 5.141456 2.362772 2.810305 1.401211 2.425612 3.903074 0.000000 4.840196 6.444339 5.141190 3.906554 4.395662 5.170462 4.324914 3.493702 6.351512 6.976067 7.024885 6.289057 7.250316 6.953946 7.466939 8.255745 7.222101 8.223313 7.456809 6.892057 3.412779 3.267742 4.365131 2.715985 4.588158 5.397013 5.209300 4.086018 4.908783 3.672647 2.164327 3.434779 1.092512 3.906987 4.329288 2.180962 0.000000 5.562983 6.856851 5.080437 4.464296 3.900572 3.901624 4.256243 3.023069 6.303199 6.403067 7.167267 6.574540 6.993883 6.293230 7.099517 7.995681 8.058375 8.941760 8.244988 8.185875 4.822974 5.365297 5.647270 4.092183 4.080200 4.955140 4.211391 3.171604 6.648288 5.946010 2.722418 2.425420 2.427978 1.396234 3.421743 1.397256 3.426337 0.000000 6.517624 7.734500 5.494404 5.859522 4.106098 3.662966 4.225704 3.732767 6.350755 6.143225 7.362310 6.511136 7.706226 6.797881 8.002848 8.551430 9.086628 9.811981 9.452704 9.275721 6.545139 6.985624 7.444738 6.002041 5.460074 6.415639 5.175528 4.776246 7.629605 6.768189 3.364474 2.163900 3.907753 1.093004 2.508214 3.415064 4.999961 2.161993 0.000000 5.258673 6.544699 5.455693 3.782972 4.683571 5.079011 5.116608 3.592193 6.863248 7.249929 7.516737 7.172150 6.911539 6.513883 6.825000 8.001363 7.463671 8.483952 7.444879 7.471626 3.502750 4.092048 4.151831 2.493747 3.613998 4.231615 4.285525 2.652478 6.115704 5.613890 3.362252 3.903860 2.162922 3.414369 4.996640 1.093616 2.514207 2.161723 4.314368 0.000000 6.072753 7.185153 5.601015 4.862763 4.528712 4.356439 5.053363 3.690555 6.837783 6.839662 7.650441 7.244886 7.131820 6.409983 7.102629 8.132352 8.395770 9.264206 8.479834 8.639722 5.260690 5.963630 5.935070 4.518921 4.160583 4.877619 4.248531 3.167123 7.353457 6.880877 3.814621 3.413324 3.415133 2.157466 4.323404 2.158646 4.328116 1.092208 2.485726 2.484834 0.000000 2.634774 3.346776 4.092326 3.317694 4.915828 5.941780 5.044861 4.803562 4.686799 5.758966 4.488395 4.716238 4.774591 5.223342 5.195012 5.375794 3.152805 3.988743 3.630464 2.270132 3.119821 2.350621 3.412154 4.064815 4.705170 5.019783 5.173415 5.376449 1.213223 2.905564 6.128802 7.069600 5.660025 7.553876 7.631885 6.278719 5.134448 7.196329 8.427850 6.304971 7.854175 0.000000 2.514148 3.027020 3.290150 3.972912 4.314947 5.239483 4.271704 4.666793 3.255033 4.347244 2.947229 3.078693 4.358716 4.653683 5.156297 4.688174 3.151726 3.569419 4.102872 2.487283 4.443322 3.874888 4.938363 5.343261 5.213813 5.712741 5.263458 5.989292 1.215995 2.894424 6.286515 6.955109 6.234795 7.547085 7.266951 6.906526 5.983173 7.523389 8.260870 7.203519 8.225484 2.038911 0.000000 C12H25BIN3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:-1.594,.4342,-.0496;-3.1157,1.1511,.059;-.9175,.869,1.431;-.6009,1.1963,-1.1644;.523,.9569,1.6163;.76,1.7986,2.2892;.9316,.0294,2.0518;1.0317,1.1202,.6598;-1.626,.461,2.6341;-1.4433,1.1934,3.4376;-2.7067,.416,2.4481;-1.2921,-.5322,2.9856;-3.3117,2.5021,.5441;-2.4697,2.8037,1.1797;-3.4134,3.2326,-.2804;-4.2305,2.551,1.1531;-4.2349,.6175,-.6941;-5.148,.6386,-.0756;-4.4324,1.2033,-1.6113;-4.0485,-.4239,-.9821;-.3213,.598,-2.4562;-.4143,-.4934,-2.4101;-.996,.9797,-3.2451;.7144,.8321,-2.7497;-.3617,2.6247,-1.0991;-1.02,3.1864,-1.7882;-.5237,2.9992,-.0805;.6855,2.8407,-1.3671;-1.831,-1.4597,-.3669;.1535,-2.4842,-.0341;3.501,-.3346,.2272;3.9197,.4892,1.2481;3.1373,.0724,-1.0372;3.9776,1.8617,.9666;4.1909,.1043,2.2343;3.2168,1.4467,-1.2989;2.7921,-.634,-1.7957;3.6289,2.3331,-.3005;4.3006,2.5613,1.7418;2.9552,1.8255,-2.2909;3.6834,3.4028,-.5142;-2.2261,-1.6774,-1.4931;-2.6062,-1.799,.5064; 0.3028488 0.2309103 0.1671461 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 43 MxSgA2= 43. 1 0.7632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B I C C C C H C H C H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 127 13 13 13 13 1 13 1 13 1 1 1 1 1 -0.00140 0.00210 -0.00007 -0.00040 0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00014 0.00001 0.00001 0.00001 0.00064 0.00000 -0.00001 -0.00001 -0.00011 0.00001 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 0.01760 0.00015 0.59795 0.00597 0.00776 0.05327 0.00921 0.05386 0.00923 -0.01325 0.00194 0.00198 0.00116 -0.00002 -0.00047 -2.54046 0.67692 -0.02291 -0.13058 0.05421 0.14948 0.03409 0.04209 0.01515 0.00012 0.00674 -0.00867 0.15884 0.05030 0.02497 0.05149 0.71555 0.00589 -0.03092 -0.05717 -0.12308 0.03654 -0.01801 0.01459 -0.04314 -0.01479 -0.00358 -0.01261 25.25194 0.13814 672.20708 6.70984 8.71881 59.88363 41.15646 60.55307 41.25348 -14.89778 8.66322 8.87204 5.17554 -0.09597 -2.10739 -0.90650 0.24154 -0.00817 -0.04659 0.01934 0.05334 0.01216 0.01502 0.00540 0.00004 0.00241 -0.00309 0.05668 0.01795 0.00891 0.01837 0.25533 0.00210 -0.01103 -0.02040 -0.04392 0.01304 -0.00643 0.00520 -0.01539 -0.00528 -0.00128 -0.00450 9.01052 0.04929 239.86020 2.39424 3.11109 21.36797 14.68565 21.60684 14.72027 -5.31590 3.09125 3.16577 1.84676 -0.03424 -0.75197 -0.84740 0.22579 -0.00764 -0.04356 0.01808 0.04986 0.01137 0.01404 0.00505 0.00004 0.00225 -0.00289 0.05298 0.01678 0.00833 0.01718 0.23868 0.00197 -0.01031 -0.01907 -0.04105 0.01219 -0.00601 0.00487 -0.01439 -0.00493 -0.00119 -0.00421 8.42314 0.04608 224.22415 2.23816 2.90828 19.97503 13.72832 20.19833 13.76068 -4.96936 2.88974 2.95940 1.72637 -0.03201 -0.70295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.000188 0.002238 0.001624 0.001550 0.001847 0.000581 0.002367 0.002361 0.000794 0.000463 0.000660 0.000726 0.000723 0.000572 0.000485 0.000473 0.001170 0.000633 0.000608 0.001358 0.001199 0.001264 0.000597 0.000797 0.000838 0.000519 0.000730 0.000543 0.025003 0.005824 0.757237 0.056334 0.016121 0.036541 -0.005638 0.032669 -0.010769 0.028656 0.003535 -0.001428 0.000590 0.001325 0.001286 0.000576 -0.001046 -0.001072 -0.000376 -0.001557 -0.000940 -0.003186 -0.000943 -0.000729 -0.000537 -0.000510 -0.000751 -0.000314 -0.000292 -0.000196 -0.000242 -0.000519 -0.000288 -0.000326 -0.000687 -0.000525 -0.001045 -0.000278 -0.000124 -0.000089 -0.000040 -0.000137 0.000296 -0.011391 -0.003946 -0.396547 0.006184 0.064007 -0.032496 0.010338 -0.026458 0.017569 0.012222 -0.001389 0.005789 0.001093 -0.002826 0.000874 -0.000764 -0.001192 -0.000552 -0.001175 -0.000290 0.000359 0.000819 -0.001418 -0.000065 0.000074 -0.000150 0.000024 -0.000409 -0.000280 -0.000289 -0.000231 -0.000652 -0.000345 -0.000282 -0.000671 -0.000674 -0.000220 -0.000319 -0.000672 -0.000749 -0.000479 -0.000593 -0.000839 -0.013612 -0.001879 -0.360691 -0.062519 -0.080128 -0.004045 -0.004700 -0.006210 -0.006800 -0.040878 -0.002146 -0.004361 -0.001683 0.001501 -0.002161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.002728 -0.000578 -0.000214 -0.001153 -0.000989 -0.000638 0.000119 -0.002468 0.000136 0.000019 0.000130 0.000504 -0.000360 -0.000243 -0.000232 -0.000059 -0.000428 0.000155 -0.000108 0.000117 -0.000934 -0.000500 -0.000580 -0.001518 -0.000901 -0.000587 -0.000750 -0.001154 0.010760 0.002473 0.355609 -0.032664 0.061391 0.011633 -0.010287 0.021777 0.001537 0.011848 -0.005496 0.006201 0.000193 0.001266 0.002592 0.001833 -0.000035 -0.000906 0.000245 -0.002356 -0.001586 -0.004201 -0.002199 -0.000851 -0.000720 -0.000546 -0.001003 -0.000263 -0.000264 -0.000034 -0.000161 -0.000163 -0.000005 0.000246 0.000381 0.001173 0.001760 0.000689 0.001345 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7632 0.7631 0.7630 0.7629 0.7630 0.7627 0.7628 0.7628 0.7627 0.7626 0.7627 0.7710 0.7626 0.7626 0.7624 0.7626 0.7626 0.7626 0.7626 0.7626 0.7626 0.7627 0.7626 0.7624 0.7622 0.7622 0.7623 0.7623 0.7623 0.7622 0.7622 0.7622 0.7621 0.7621 0.7621 0.7621 0.7620 0.7620 0.7620 0.7621 0.7621 0.7620 0.7621 0.7621 0.7621 0.7621 0.7620 0.7621 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 0.7620 open 1 1 1 -1299.74903711632 -1299.74903793241 -0.000000816090 -1299.74903797907 -0.000000046655 -1299.74903798089 -0.000000001826 -1299.74903798179 -0.000000000903 -1299.74903798187 -0.000000000072 -1299.74903798189 -0.000000000025 -1299.74903798 7 0.7620 1.106546455684e+03 -6.680961330399e+03 2.419361469255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572514026 LenY= 1572343841 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:.2471,-.0255,.8427;-.8263,-.3141,-.4246;.2016,1.6561,.9377;1.8387,-.3438,.424;1.3104,2.4203,1.4887;1.4296,3.3609,.9243;1.1445,2.6637,2.5518;2.2461,1.8539,1.4256;-1.0933,2.2766,1.1701;-1.1162,3.273,.6989;-1.8956,1.6695,.7317;-1.2988,2.3971,2.2494;-.8112,.4533,-1.6533;-.3462,1.4327,-1.4841;-.264,-.064,-2.4637;-1.8447,.6242,-2;-1.5301,-1.5792,-.5179;-2.5721,-1.4067,-.8359;-1.0595,-2.2606,-1.2513;-1.5553,-2.0828,.4557;2.5198,-1.5319,.9026;2.0871,-1.8762,1.8492;2.476,-2.3591,.1696;3.5796,-1.295,1.0873;2.4388,.2618,-.7486;2.4143,-.4157,-1.6227;1.9196,1.1913,-1.0141;3.4899,.5196,-.5393;-.3696,-.9946,2.3997;.769,-.239,4.1972;4.0249,2.0093,3.7088;4.1151,3.316,3.2841;4.4764,.9062,3.0189;4.7213,3.5332,2.0384;3.7321,4.15,3.8773;5.091,1.1496,1.7834;4.3527,-.1084,3.4048;5.2061,2.4543,1.2967;4.8166,4.551,1.6515;5.4828,.3126,1.1987;5.6834,2.6321,.3305;-.2031,-2.19,2.276;-1.5352,-.6625,2.4975; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 123 C1[X(C12H25BIN3P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:.2471,-.0255,.8427;-.8263,-.3141,-.4246;.2016,1.6561,.9377;1.8387,-.3438,.424;1.3104,2.4203,1.4887;1.4296,3.3609,.9243;1.1445,2.6637,2.5518;2.2461,1.8539,1.4256;-1.0933,2.2766,1.1701;-1.1162,3.273,.6989;-1.8956,1.6695,.7317;-1.2988,2.3971,2.2494;-.8112,.4533,-1.6533;-.3462,1.4327,-1.4841;-.264,-.064,-2.4637;-1.8447,.6242,-2;-1.5301,-1.5792,-.5179;-2.5721,-1.4067,-.8359;-1.0595,-2.2606,-1.2513;-1.5553,-2.0828,.4557;2.5198,-1.5319,.9026;2.0871,-1.8762,1.8492;2.476,-2.3591,.1696;3.5796,-1.295,1.0873;2.4388,.2618,-.7486;2.4143,-.4157,-1.6227;1.9196,1.1913,-1.0141;3.4899,.5196,-.5393;-.3696,-.9946,2.3997;.769,-.239,4.1972;4.0249,2.0093,3.7088;4.1151,3.316,3.2841;4.4764,.9062,3.0189;4.7213,3.5332,2.0384;3.7321,4.15,3.8773;5.091,1.1496,1.7834;4.3527,-.1084,3.4048;5.2061,2.4543,1.2967;4.8166,4.551,1.6515;5.4828,.3126,1.1987;5.6834,2.6321,.3305;-.2031,-2.19,2.276;-1.5352,-.6625,2.4975; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 127 12 12 12 12 1 12 1 12 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 5 0 0 0 0 1 0 1 0 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_PhI_add2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 32 32 33 33 34 34 36 36 38 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 42 43 31 32 33 34 35 36 37 38 39 38 40 41 1.6857 1.6849 1.6762 1.9349 1.4487 1.4507 1.455 1.4546 1.4508 1.4498 1.1033 1.1032 1.0956 1.1025 1.0975 1.1053 1.0973 1.1063 1.1034 1.103 1.1061 1.0965 1.0963 1.1061 1.1016 1.1062 1.0973 1.1023 2.258 1.2132 1.216 3.9868 1.377 1.3772 1.4022 1.0928 1.4012 1.0925 1.3962 1.093 1.3973 1.0936 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 42 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 42 43 42 43 43 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 101.3068 112.6039 108.437 103.2516 116.4789 114.1136 122.7044 120.4351 114.3595 121.6671 117.3107 113.1956 121.2578 121.0474 114.492 109.6571 111.4815 110.9457 108.7282 108.6057 107.335 109.6167 110.5481 111.5924 108.2994 108.3625 108.3333 110.27 112.2509 109.8038 108.7052 107.8876 107.794 109.904 111.9308 110.7673 107.8828 107.8223 108.3986 110.8987 112.0364 109.3194 108.7706 107.6104 108.066 111.9706 110.7159 109.8087 108.4909 108.3199 107.3938 108.1966 111.5756 103.5013 109.977 109.1397 114.1384 128.7897 82.9607 125.7417 116.7002 122.2648 121.0342 116.5097 121.9881 121.4977 120.1529 119.7599 120.0868 120.3641 119.708 119.9279 120.5254 119.7248 119.7492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 29 29 30 30 31 31 5 5 -1 -2 128.6154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 212.4054 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 42 42 43 43 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 42 43 30 42 43 30 42 43 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 44.7008 -154.2587 -64.9605 96.08 167.7904 -31.1691 -155.0847 57.8451 -38.3555 174.5743 87.5336 -59.5366 -105.2325 53.4314 146.3322 -55.0039 18.9399 177.6038 -166.9948 71.8934 -51.2816 -53.607 -174.7188 62.1062 66.6273 -54.4845 -177.6595 -23.1595 98.2047 -141.9101 174.7494 -63.8864 55.9988 139.7837 -100.3595 20.7429 -57.6805 62.1763 -176.7213 143.2742 -96.2632 23.3073 -68.4273 52.0353 171.6058 -149.9448 -30.6322 90.0063 60.2779 179.5906 -59.7709 -26.3006 95.4443 -144.7926 173.7309 -64.5242 55.239 -97.2078 24.0039 142.4233 62.807 -175.9813 -57.562 45.0932 -76.7341 149.8996 28.0723 -47.2598 -169.0871 -112.6122 67.0667 0.0136 179.6925 134.1738 -45.0661 0.6365 -178.6034 -0.4126 179.8307 179.9043 0.1476 -0.8939 179.0518 178.35 -1.7043 0.1418 -179.5638 179.8976 0.1921 0.5392 -179.7553 -179.4064 0.2991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00082 0.00148 0.00220 0.00227 0.00235 0.00253 0.00364 0.00443 0.00525 0.00538 0.00619 0.00879 0.00985 0.01526 0.01691 0.01827 0.01923 0.02069 0.02183 0.02384 0.02441 0.02672 0.02783 0.03039 0.03140 0.03702 0.04242 0.05053 0.05944 0.05998 0.06060 0.06075 0.06111 0.06122 0.06139 0.06167 0.06178 0.06210 0.06213 0.06345 0.06399 0.07136 0.09167 0.10007 0.10557 0.10614 0.10761 0.11197 0.11382 0.12103 0.12192 0.12560 0.12593 0.12742 0.13064 0.13215 0.13324 0.13941 0.14498 0.15219 0.16209 0.16658 0.16784 0.17028 0.17409 0.17505 0.17624 0.17711 0.18027 0.18101 0.18132 0.18155 0.18418 0.19364 0.20805 0.20915 0.21493 0.21888 0.22908 0.23121 0.24236 0.27442 0.28309 0.29430 0.31802 0.32454 0.32591 0.32689 0.32758 0.32972 0.33218 0.33437 0.33477 0.33633 0.33675 0.33774 0.34167 0.34552 0.35170 0.35481 0.35687 0.36037 0.36049 0.36164 0.36245 0.36315 0.36435 0.36546 0.36782 0.38471 0.38964 0.39375 0.39732 0.40485 0.41247 0.41512 0.42395 0.42957 0.47914 0.49892 0.52898 0.63980 Angle between quadratic step and forces= 77.15 degrees. 1 2 3 0.00215084 0.00000365 0.00000000 0.00000150 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.18552 3.18405 3.16748 3.65636 2.73772 2.74139 2.74950 2.74881 2.74163 2.73965 2.08502 2.08474 2.07032 2.08337 2.07399 2.08866 2.07361 2.09051 2.08506 2.08445 2.09018 2.07205 2.07168 2.09015 2.08164 2.09041 2.07364 2.08310 4.26700 2.29266 2.29790 7.53391 2.60218 2.60250 2.64986 2.06515 2.64790 2.06455 2.63850 2.06548 2.64043 2.06663 2.06397 1.76814 1.96531 1.89258 1.80208 2.03294 1.99166 2.14159 2.10199 1.99595 2.12349 2.04746 1.97564 2.11635 2.11268 1.99826 1.91388 1.94572 1.93637 1.89767 1.89553 1.87335 1.91317 1.92943 1.94765 1.89018 1.89128 1.89077 1.92457 1.95915 1.91644 1.89726 1.88299 1.88136 1.91819 1.95356 1.93325 1.88291 1.88185 1.89191 1.93555 1.95540 1.90798 1.89840 1.87816 1.88611 1.95426 1.93236 1.91652 1.89352 1.89054 1.87438 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-0.00018 -0.00025 -0.00007 -0.00006 0.00003 0.00003 0.00002 -0.00001 0.00009 0.00006 -0.00008 -0.00003 -0.00008 -0.00003 0.00011 0.00006 0.00013 0.00008 3.18555 3.18401 3.16746 3.65644 2.73770 2.74141 2.74943 2.74881 2.74163 2.73965 2.08503 2.08474 2.07033 2.08337 2.07399 2.08865 2.07361 2.09051 2.08507 2.08445 2.09018 2.07205 2.07169 2.09015 2.08165 2.09041 2.07364 2.08311 4.26711 2.29265 2.29789 7.52666 2.60216 2.60250 2.64988 2.06515 2.64789 2.06457 2.63849 2.06548 2.64045 2.06664 2.06397 1.76814 1.96528 1.89255 1.80216 2.03292 1.99166 2.14173 2.10188 1.99592 2.12364 2.04742 1.97569 2.11640 2.11262 1.99826 1.91390 1.94570 1.93640 1.89765 1.89550 1.87335 1.91321 1.92943 1.94761 1.89017 1.89131 1.89076 1.92458 1.95915 1.91645 1.89726 1.88297 1.88136 1.91820 1.95354 1.93326 1.88292 1.88185 1.89192 1.93554 1.95544 1.90792 1.89841 1.87820 1.88609 1.95423 1.93238 1.91655 1.89350 1.89055 1.87437 1.88836 1.94735 1.80649 1.91946 1.90478 1.99214 2.24755 1.45051 2.19457 2.03680 2.13395 2.11242 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0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.182331e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 393 A 393 679 412 82 81 1855.3484408134 43 43 43 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 -0.0440733365 0.000000 1.685704 0.000000 1.684926 2.606592 0.000000 1.676156 2.796981 2.635002 0.000000 2.744073 3.962716 1.454974 3.008733 0.000000 3.587832 4.518181 2.101038 3.760556 1.103344 0.000000 3.310361 4.648732 2.123578 3.748880 1.103195 1.793334 0.000000 2.804930 4.190797 2.111135 2.449211 1.095569 1.785770 1.771314 0.000000 2.684004 3.053903 1.454606 4.002433 2.428995 2.757015 2.658356 3.375712 0.000000 3.572076 3.770095 2.099548 4.678429 2.690598 2.557262 2.985891 3.721144 1.102470 0.000000 2.734404 2.532830 2.107388 4.253570 3.378674 3.735624 3.680214 4.203471 1.097508 1.783195 0.000000 3.199689 3.837254 2.126215 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6.529788 5.363441 6.446312 5.284248 5.233269 1.101558 1.773692 1.786747 0.000000 2.723574 3.331237 3.129308 1.449761 3.307190 3.663483 4.282138 2.701636 4.496270 4.878540 4.791628 5.245645 3.379015 3.109403 3.217510 4.477210 4.381095 5.282053 4.342025 4.785397 2.439382 3.382814 2.777283 2.663763 0.000000 3.305563 3.456445 3.967887 2.127317 4.352235 4.660396 5.340546 3.804111 5.229888 5.608978 5.335407 6.057402 3.340711 3.325159 2.829157 4.400326 4.258173 5.144416 3.950818 4.780858 2.763005 3.780767 2.644339 3.078157 1.106197 0.000000 2.779510 3.186501 2.641457 2.105089 2.854012 2.950320 3.935030 2.549076 3.876396 4.060010 4.222844 4.739478 2.900118 2.326628 2.906014 3.932367 4.452225 5.191995 4.565880 4.995543 3.383875 4.199635 3.783670 3.654260 1.097321 1.788224 0.000000 3.566883 4.397462 3.779700 2.097635 3.532065 3.802588 4.433170 2.681102 5.197602 5.507293 5.651684 5.850947 4.443538 4.054909 4.258522 5.531931 5.441089 6.367595 5.379007 5.763403 2.688738 3.662413 3.133280 2.438630 1.102329 1.790353 1.772692 0.000000 1.934864 2.940806 3.080556 3.033667 3.913325 4.938029 3.962231 3.988028 3.568830 4.654347 3.494102 3.519934 4.326459 4.579998 4.952687 4.914646 3.193867 3.935710 3.925287 2.523655 3.298255 2.667482 3.864201 4.172374 4.401909 4.925871 4.655413 5.081962 0.000000 3.401601 4.890002 3.812807 3.923296 3.834241 4.909944 3.357717 3.774098 4.354276 5.303458 4.769981 3.875386 6.099605 6.026278 6.742772 6.781019 5.414285 6.152953 6.092317 4.774995 3.948614 3.151345 4.861099 4.322779 5.244041 6.050576 5.525227 5.514898 2.257999 0.000000 5.160083 6.783599 4.735077 4.594114 3.530780 4.039293 3.172298 2.898510 5.719481 6.089966 6.635622 5.533698 7.386554 6.812152 7.796903 8.304273 7.848556 8.708811 8.287650 7.646300 4.762332 4.723328 5.831554 4.241263 5.043559 6.074446 5.235189 4.533413 5.481673 3.986773 0.000000 5.664612 7.165892 4.855544 5.172632 3.448527 3.575294 3.128291 3.014179 5.716394 5.835415 6.734625 5.587971 7.539353 6.796042 7.977300 8.407560 8.383721 9.165009 8.856919 8.324696 5.631967 5.755952 6.677814 5.135548 5.329238 6.394910 5.273442 4.778001 6.283051 4.966778 1.377012 0.000000 4.846764 6.439415 4.813302 3.905582 3.828590 4.438053 3.795901 2.900242 6.026477 6.500947 6.813051 6.014013 7.070665 6.619124 7.312401 8.076258 7.400302 8.360079 7.675274 7.203179 3.775094 3.849507 4.773048 3.062735 4.331431 5.248239 4.783745 3.712665 5.242193 4.055276 1.377184 2.451182 0.000000 5.840600 7.186385 5.016228 5.093797 3.629724 3.479391 3.716551 3.053285 6.011871 5.994852 6.997471 6.129965 7.329616 6.519199 7.619789 8.239134 8.470610 9.265955 8.820892 8.569724 5.638484 6.019710 6.576695 5.051702 4.866158 5.858324 4.759396 4.152467 6.822693 5.874616 2.365935 1.402244 2.814764 0.000000 6.228118 7.695086 5.227357 5.975329 3.816063 3.826852 3.265218 3.673109 5.841517 5.863263 6.907936 5.570684 8.055771 7.263718 8.598523 8.836025 8.934925 9.635079 9.505695 8.860701 6.527126 6.567713 7.595614 6.120105 6.179822 7.268621 5.997122 5.722383 6.743513 5.305285 2.167280 1.092828 3.437108 2.177299 0.000000 5.072347 6.483201 4.987752 3.828248 3.999297 4.362758 4.296226 2.952565 6.316005 6.649385 7.084443 6.527072 6.865271 6.349822 6.941590 7.917945 7.522008 8.492235 7.659459 7.508934 3.818003 4.264159 4.664012 2.957125 3.772707 4.606088 4.229136 2.890583 5.898753 5.141456 2.362772 2.810305 1.401211 2.425612 3.903074 0.000000 4.840196 6.444339 5.141190 3.906554 4.395662 5.170462 4.324914 3.493702 6.351512 6.976067 7.024885 6.289057 7.250316 6.953946 7.466939 8.255745 7.222101 8.223313 7.456809 6.892057 3.412779 3.267742 4.365131 2.715985 4.588158 5.397013 5.209300 4.086018 4.908783 3.672647 2.164327 3.434779 1.092512 3.906987 4.329288 2.180962 0.000000 5.562983 6.856851 5.080437 4.464296 3.900572 3.901624 4.256243 3.023069 6.303199 6.403067 7.167267 6.574540 6.993883 6.293230 7.099517 7.995681 8.058375 8.941760 8.244988 8.185875 4.822974 5.365297 5.647270 4.092183 4.080200 4.955140 4.211391 3.171604 6.648288 5.946010 2.722418 2.425420 2.427978 1.396234 3.421743 1.397256 3.426337 0.000000 6.517624 7.734500 5.494404 5.859522 4.106098 3.662966 4.225704 3.732767 6.350755 6.143225 7.362310 6.511136 7.706226 6.797881 8.002848 8.551430 9.086628 9.811981 9.452704 9.275721 6.545139 6.985624 7.444738 6.002041 5.460074 6.415639 5.175528 4.776246 7.629605 6.768189 3.364474 2.163900 3.907753 1.093004 2.508214 3.415064 4.999961 2.161993 0.000000 5.258673 6.544699 5.455693 3.782972 4.683571 5.079011 5.116608 3.592193 6.863248 7.249929 7.516737 7.172150 6.911539 6.513883 6.825000 8.001363 7.463671 8.483952 7.444879 7.471626 3.502750 4.092048 4.151831 2.493747 3.613998 4.231615 4.285525 2.652478 6.115704 5.613890 3.362252 3.903860 2.162922 3.414369 4.996640 1.093616 2.514207 2.161723 4.314368 0.000000 6.072753 7.185153 5.601015 4.862763 4.528712 4.356439 5.053363 3.690555 6.837783 6.839662 7.650441 7.244886 7.131820 6.409983 7.102629 8.132352 8.395770 9.264206 8.479834 8.639722 5.260690 5.963630 5.935070 4.518921 4.160583 4.877619 4.248531 3.167123 7.353457 6.880877 3.814621 3.413324 3.415133 2.157466 4.323404 2.158646 4.328116 1.092208 2.485726 2.484834 0.000000 2.634774 3.346776 4.092326 3.317694 4.915828 5.941780 5.044861 4.803562 4.686799 5.758966 4.488395 4.716238 4.774591 5.223342 5.195012 5.375794 3.152805 3.988743 3.630464 2.270132 3.119821 2.350621 3.412154 4.064815 4.705170 5.019783 5.173415 5.376449 1.213223 2.905564 6.128802 7.069600 5.660025 7.553876 7.631885 6.278719 5.134448 7.196329 8.427850 6.304971 7.854175 0.000000 2.514148 3.027020 3.290150 3.972912 4.314947 5.239483 4.271704 4.666793 3.255033 4.347244 2.947229 3.078693 4.358716 4.653683 5.156297 4.688174 3.151726 3.569419 4.102872 2.487283 4.443322 3.874888 4.938363 5.343261 5.213813 5.712741 5.263458 5.989292 1.215995 2.894424 6.286515 6.955109 6.234795 7.547085 7.266951 6.906526 5.983173 7.523389 8.260870 7.203519 8.225484 2.038911 0.000000 C12H25BIN3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:-1.594,.4342,-.0496;-3.1157,1.1511,.059;-.9175,.869,1.431;-.6009,1.1963,-1.1644;.523,.9569,1.6163;.76,1.7986,2.2892;.9316,.0294,2.0518;1.0317,1.1202,.6598;-1.626,.461,2.6341;-1.4433,1.1934,3.4376;-2.7067,.416,2.4481;-1.2921,-.5322,2.9856;-3.3117,2.5021,.5441;-2.4697,2.8037,1.1797;-3.4134,3.2326,-.2804;-4.2305,2.551,1.1531;-4.2349,.6175,-.6941;-5.148,.6386,-.0756;-4.4324,1.2033,-1.6113;-4.0485,-.4239,-.9821;-.3213,.598,-2.4562;-.4143,-.4934,-2.4101;-.996,.9797,-3.2451;.7144,.8321,-2.7497;-.3617,2.6247,-1.0991;-1.02,3.1864,-1.7882;-.5237,2.9992,-.0805;.6855,2.8407,-1.3671;-1.831,-1.4597,-.3669;.1535,-2.4842,-.0341;3.501,-.3346,.2272;3.9197,.4892,1.2481;3.1373,.0724,-1.0372;3.9776,1.8617,.9666;4.1909,.1043,2.2343;3.2168,1.4467,-1.2989;2.7921,-.634,-1.7957;3.6289,2.3331,-.3005;4.3006,2.5613,1.7418;2.9552,1.8255,-2.2909;3.6834,3.4028,-.5142;-2.2261,-1.6774,-1.4931;-2.6062,-1.799,.5064; 0.3028488 0.2309103 0.1671461 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1299.74903798193 -1299.74903798 1 0.7620 1.106546455316e+03 -6.680961332180e+03 2.419361471405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572514026 LenY= 1572343841 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. 0.7620 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12955 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.08D-14 1.00D-09 XBig12= 1.98D+02 3.53D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.08D-14 1.00D-09 XBig12= 1.99D+01 8.57D-01. 129 vectors produced by pass 2 Test12= 5.08D-14 1.00D-09 XBig12= 3.84D-01 8.81D-02. 129 vectors produced by pass 3 Test12= 5.08D-14 1.00D-09 XBig12= 6.11D-03 1.41D-02. 129 vectors produced by pass 4 Test12= 5.08D-14 1.00D-09 XBig12= 7.50D-05 1.43D-03. 129 vectors produced by pass 5 Test12= 5.08D-14 1.00D-09 XBig12= 5.82D-07 1.01D-04. 126 vectors produced by pass 6 Test12= 5.08D-14 1.00D-09 XBig12= 4.69D-09 6.07D-06. 51 vectors produced by pass 7 Test12= 5.08D-14 1.00D-09 XBig12= 3.75D-11 5.42D-07. 8 vectors produced by pass 8 Test12= 5.08D-14 1.00D-09 XBig12= 2.79D-13 4.22D-08. 3 vectors produced by pass 9 Test12= 5.08D-14 1.00D-09 XBig12= 3.21D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 962 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.611 -4.967 206.466 13.348 -0.883 193.107 215.831 -4.376 240.329 16.507 -1.128 233.448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B I C C C C H C H C H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 127 13 13 13 13 1 13 1 13 1 1 1 1 1 0.00018 -0.00005 -0.00009 -0.00004 -0.00044 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00006 0.00000 0.00001 0.00001 0.00006 -0.00000 -0.00000 -0.00000 0.00016 0.00001 0.54414 0.00658 0.00454 0.05930 0.01042 0.05891 0.01033 -0.01286 0.00231 0.00228 0.00114 0.00004 0.00003 0.32559 -0.01599 -0.02772 -0.01371 -0.49380 0.07781 0.04581 0.01582 -0.00866 0.00088 -0.00320 0.00031 0.00127 -0.00011 0.00061 0.00048 0.03022 0.00126 -0.00091 -0.00172 0.07217 0.01650 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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) 0 2-A -1299.749038 0.761999 0. 0.750075 2.492E-9 4.523E-6 0.3656175 0.389624 -1299.359414 -1299.3584698 -1299.4406776 -0.4331851,2.6796972,-2.2465121,-2.3878077,3.0610058,3.9877488 C01 [X(C12H25B1I1N3P1)] 0.3765097 0.7404775 -2.7649169 2.0312431 -0.0192495 0.1464218 -0.1565023 1.575495 0.0515919 0.3139051 0.2770346 1.88326 -0.8995446 -0.1998179 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AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:.2471,-.0255,.8427;-.8263,-.3141,-.4246;.2016,1.6561,.9377;1.8387,-.3438,.424;1.3104,2.4203,1.4887;1.4296,3.3609,.9243;1.1445,2.6637,2.5518;2.2461,1.8539,1.4256;-1.0933,2.2766,1.1701;-1.1162,3.273,.6989;-1.8956,1.6695,.7317;-1.2988,2.3971,2.2494;-.8112,.4533,-1.6533;-.3462,1.4327,-1.4841;-.264,-.064,-2.4637;-1.8447,.6242,-2;-1.5301,-1.5792,-.5179;-2.5721,-1.4067,-.8359;-1.0595,-2.2606,-1.2513;-1.5553,-2.0828,.4557;2.5198,-1.5319,.9026;2.0871,-1.8762,1.8492;2.476,-2.3591,.1696;3.5796,-1.295,1.0873;2.4388,.2618,-.7486;2.4143,-.4157,-1.6227;1.9196,1.1913,-1.0141;3.4899,.5196,-.5393;-.3696,-.9946,2.3997;.769,-.239,4.1972;4.0249,2.0093,3.7088;4.1151,3.316,3.2841;4.4764,.9062,3.0189;4.7213,3.5332,2.0384;3.7321,4.15,3.8773;5.091,1.1496,1.7834;4.3527,-.1084,3.4048;5.2061,2.4543,1.2967;4.8166,4.551,1.6515;5.4828,.3126,1.1987;5.6834,2.6321,.3305;-.2031,-2.19,2.276;-1.5352,-.6625,2.4975; Gaussian 16 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C12H25BIN3P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:.2471,-.0255,.8427;-.8263,-.3141,-.4246;.2016,1.6561,.9377;1.8387,-.3438,.424;1.3104,2.4203,1.4887;1.4296,3.3609,.9243;1.1445,2.6637,2.5518;2.2461,1.8539,1.4256;-1.0933,2.2766,1.1701;-1.1162,3.273,.6989;-1.8956,1.6695,.7317;-1.2988,2.3971,2.2494;-.8112,.4533,-1.6533;-.3462,1.4327,-1.4841;-.264,-.064,-2.4637;-1.8447,.6242,-2;-1.5301,-1.5792,-.5179;-2.5721,-1.4067,-.8359;-1.0595,-2.2606,-1.2513;-1.5553,-2.0828,.4557;2.5198,-1.5319,.9026;2.0871,-1.8762,1.8492;2.476,-2.3591,.1696;3.5796,-1.295,1.0873;2.4388,.2618,-.7486;2.4143,-.4157,-1.6227;1.9196,1.1913,-1.0141;3.4899,.5196,-.5393;-.3696,-.9946,2.3997;.769,-.239,4.1972;4.0249,2.0093,3.7088;4.1151,3.316,3.2841;4.4764,.9062,3.0189;4.7213,3.5332,2.0384;3.7321,4.15,3.8773;5.091,1.1496,1.7834;4.3527,-.1084,3.4048;5.2061,2.4543,1.2967;4.8166,4.551,1.6515;5.4828,.3126,1.1987;5.6834,2.6321,.3305;-.2031,-2.19,2.276;-1.5352,-.6625,2.4975; chk=4fos_PhI_add2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 127 12 12 12 12 1 12 1 12 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 5 0 0 0 0 1 0 1 0 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_PhI_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1058 A 938 A 938 1419 1058 82 81 1855.3484408134 43 43 43 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 -0.0440733365 0.000000 1.685704 0.000000 1.684926 2.606592 0.000000 1.676156 2.796981 2.635002 0.000000 2.744073 3.962716 1.454974 3.008733 0.000000 3.587832 4.518181 2.101038 3.760556 1.103344 0.000000 3.310361 4.648732 2.123578 3.748880 1.103195 1.793334 0.000000 2.804930 4.190797 2.111135 2.449211 1.095569 1.785770 1.771314 0.000000 2.684004 3.053903 1.454606 4.002433 2.428995 2.757015 2.658356 3.375712 0.000000 3.572076 3.770095 2.099548 4.678429 2.690598 2.557262 2.985891 3.721144 1.102470 0.000000 2.734404 2.532830 2.107388 4.253570 3.378674 3.735624 3.680214 4.203471 1.097508 1.783195 0.000000 3.199689 3.837254 2.126215 4.548405 2.717938 3.182581 2.476349 3.679636 1.105269 1.790196 1.785848 0.000000 2.753077 1.448737 3.030845 3.460161 4.271094 4.485421 5.137482 4.559409 3.372776 3.684582 2.888427 4.387167 0.000000 2.809380 2.098668 2.493070 3.401585 3.543597 3.559720 4.475069 3.919665 2.883604 2.957143 2.714086 3.971975 1.097305 0.000000 3.345826 2.129876 3.839911 3.583027 4.926565 5.106450 5.880388 5.010454 4.401193 4.675809 3.984634 5.416724 1.106251 1.790659 0.000000 3.588709 2.097473 3.725937 4.514430 5.035025 5.173183 5.814992 5.475507 3.653055 3.851074 2.925288 4.636700 1.103368 1.779115 1.785282 0.000000 2.724627 1.450683 3.947763 3.709711 5.300067 5.936650 5.880402 5.460987 4.231732 5.019542 3.499899 4.850038 2.436600 3.377388 2.772132 2.674053 0.000000 3.559963 2.100172 4.496660 4.708725 5.926493 6.468490 6.469790 6.241816 4.447207 5.135631 3.518227 5.060592 2.688573 3.665640 3.127268 2.451273 1.103044 0.000000 3.329775 2.127546 4.660741 3.857518 5.918985 6.521451 6.600747 5.917871 5.142975 5.867418 4.480684 5.831469 2.754742 3.768763 2.632080 3.082039 1.106075 1.785887 0.000000 2.762393 2.105886 4.159121 3.813701 5.436638 6.225950 5.849095 5.557720 4.441625 5.379255 3.777786 4.832449 3.381368 4.193303 3.777036 3.666367 1.096482 1.777451 1.786407 0.000000 2.727269 3.800170 3.941947 1.450809 4.174489 5.012849 4.713254 3.436880 5.256560 6.029077 5.456634 5.642083 4.644379 4.764486 4.608296 5.667753 4.292068 5.381999 4.240534 4.136412 0.000000 2.797084 4.012305 4.106472 2.107463 4.381019 5.358623 4.689671 3.757424 5.274674 6.172440 5.448246 5.466780 5.108340 5.289770 5.235731 6.043836 4.333087 5.398026 4.434223 3.905347 1.096284 0.000000 3.296380 3.929374 4.678057 2.128931 5.093200 5.863611 5.716279 4.402165 5.935512 6.701044 5.971290 6.418382 4.694516 5.007747 4.439462 5.681141 4.138754 5.234613 3.811640 4.050873 1.106057 1.790405 0.000000 3.574468 4.760274 4.488004 2.091822 4.371924 5.130896 4.872952 3.436284 5.882131 6.562633 6.236438 6.227430 5.463276 5.428185 5.375687 6.529788 5.363441 6.446312 5.284248 5.233269 1.101558 1.773692 1.786747 0.000000 2.723574 3.331237 3.129308 1.449761 3.307190 3.663483 4.282138 2.701636 4.496270 4.878540 4.791628 5.245645 3.379015 3.109403 3.217510 4.477210 4.381095 5.282053 4.342025 4.785397 2.439382 3.382814 2.777283 2.663763 0.000000 3.305563 3.456445 3.967887 2.127317 4.352235 4.660396 5.340546 3.804111 5.229888 5.608978 5.335407 6.057402 3.340711 3.325159 2.829157 4.400326 4.258173 5.144416 3.950818 4.780858 2.763005 3.780767 2.644339 3.078157 1.106197 0.000000 2.779510 3.186501 2.641457 2.105089 2.854012 2.950320 3.935030 2.549076 3.876396 4.060010 4.222844 4.739478 2.900118 2.326628 2.906014 3.932367 4.452225 5.191995 4.565880 4.995543 3.383875 4.199635 3.783670 3.654260 1.097321 1.788224 0.000000 3.566883 4.397462 3.779700 2.097635 3.532065 3.802588 4.433170 2.681102 5.197602 5.507293 5.651684 5.850947 4.443538 4.054909 4.258522 5.531931 5.441089 6.367595 5.379007 5.763403 2.688738 3.662413 3.133280 2.438630 1.102329 1.790353 1.772692 0.000000 1.934864 2.940806 3.080556 3.033667 3.913325 4.938029 3.962231 3.988028 3.568830 4.654347 3.494102 3.519934 4.326459 4.579998 4.952687 4.914646 3.193867 3.935710 3.925287 2.523655 3.298255 2.667482 3.864201 4.172374 4.401909 4.925871 4.655413 5.081962 0.000000 3.401601 4.890002 3.812807 3.923296 3.834241 4.909944 3.357717 3.774098 4.354276 5.303458 4.769981 3.875386 6.099605 6.026278 6.742772 6.781019 5.414285 6.152953 6.092317 4.774995 3.948614 3.151345 4.861099 4.322779 5.244041 6.050576 5.525227 5.514898 2.257999 0.000000 5.160083 6.783599 4.735077 4.594114 3.530780 4.039293 3.172298 2.898510 5.719481 6.089966 6.635622 5.533698 7.386554 6.812152 7.796903 8.304273 7.848556 8.708811 8.287650 7.646300 4.762332 4.723328 5.831554 4.241263 5.043559 6.074446 5.235189 4.533413 5.481673 3.986773 0.000000 5.664612 7.165892 4.855544 5.172632 3.448527 3.575294 3.128291 3.014179 5.716394 5.835415 6.734625 5.587971 7.539353 6.796042 7.977300 8.407560 8.383721 9.165009 8.856919 8.324696 5.631967 5.755952 6.677814 5.135548 5.329238 6.394910 5.273442 4.778001 6.283051 4.966778 1.377012 0.000000 4.846764 6.439415 4.813302 3.905582 3.828590 4.438053 3.795901 2.900242 6.026477 6.500947 6.813051 6.014013 7.070665 6.619124 7.312401 8.076258 7.400302 8.360079 7.675274 7.203179 3.775094 3.849507 4.773048 3.062735 4.331431 5.248239 4.783745 3.712665 5.242193 4.055276 1.377184 2.451182 0.000000 5.840600 7.186385 5.016228 5.093797 3.629724 3.479391 3.716551 3.053285 6.011871 5.994852 6.997471 6.129965 7.329616 6.519199 7.619789 8.239134 8.470610 9.265955 8.820892 8.569724 5.638484 6.019710 6.576695 5.051702 4.866158 5.858324 4.759396 4.152467 6.822693 5.874616 2.365935 1.402244 2.814764 0.000000 6.228118 7.695086 5.227357 5.975329 3.816063 3.826852 3.265218 3.673109 5.841517 5.863263 6.907936 5.570684 8.055771 7.263718 8.598523 8.836025 8.934925 9.635079 9.505695 8.860701 6.527126 6.567713 7.595614 6.120105 6.179822 7.268621 5.997122 5.722383 6.743513 5.305285 2.167280 1.092828 3.437108 2.177299 0.000000 5.072347 6.483201 4.987752 3.828248 3.999297 4.362758 4.296226 2.952565 6.316005 6.649385 7.084443 6.527072 6.865271 6.349822 6.941590 7.917945 7.522008 8.492235 7.659459 7.508934 3.818003 4.264159 4.664012 2.957125 3.772707 4.606088 4.229136 2.890583 5.898753 5.141456 2.362772 2.810305 1.401211 2.425612 3.903074 0.000000 4.840196 6.444339 5.141190 3.906554 4.395662 5.170462 4.324914 3.493702 6.351512 6.976067 7.024885 6.289057 7.250316 6.953946 7.466939 8.255745 7.222101 8.223313 7.456809 6.892057 3.412779 3.267742 4.365131 2.715985 4.588158 5.397013 5.209300 4.086018 4.908783 3.672647 2.164327 3.434779 1.092512 3.906987 4.329288 2.180962 0.000000 5.562983 6.856851 5.080437 4.464296 3.900572 3.901624 4.256243 3.023069 6.303199 6.403067 7.167267 6.574540 6.993883 6.293230 7.099517 7.995681 8.058375 8.941760 8.244988 8.185875 4.822974 5.365297 5.647270 4.092183 4.080200 4.955140 4.211391 3.171604 6.648288 5.946010 2.722418 2.425420 2.427978 1.396234 3.421743 1.397256 3.426337 0.000000 6.517624 7.734500 5.494404 5.859522 4.106098 3.662966 4.225704 3.732767 6.350755 6.143225 7.362310 6.511136 7.706226 6.797881 8.002848 8.551430 9.086628 9.811981 9.452704 9.275721 6.545139 6.985624 7.444738 6.002041 5.460074 6.415639 5.175528 4.776246 7.629605 6.768189 3.364474 2.163900 3.907753 1.093004 2.508214 3.415064 4.999961 2.161993 0.000000 5.258673 6.544699 5.455693 3.782972 4.683571 5.079011 5.116608 3.592193 6.863248 7.249929 7.516737 7.172150 6.911539 6.513883 6.825000 8.001363 7.463671 8.483952 7.444879 7.471626 3.502750 4.092048 4.151831 2.493747 3.613998 4.231615 4.285525 2.652478 6.115704 5.613890 3.362252 3.903860 2.162922 3.414369 4.996640 1.093616 2.514207 2.161723 4.314368 0.000000 6.072753 7.185153 5.601015 4.862763 4.528712 4.356439 5.053363 3.690555 6.837783 6.839662 7.650441 7.244886 7.131820 6.409983 7.102629 8.132352 8.395770 9.264206 8.479834 8.639722 5.260690 5.963630 5.935070 4.518921 4.160583 4.877619 4.248531 3.167123 7.353457 6.880877 3.814621 3.413324 3.415133 2.157466 4.323404 2.158646 4.328116 1.092208 2.485726 2.484834 0.000000 2.634774 3.346776 4.092326 3.317694 4.915828 5.941780 5.044861 4.803562 4.686799 5.758966 4.488395 4.716238 4.774591 5.223342 5.195012 5.375794 3.152805 3.988743 3.630464 2.270132 3.119821 2.350621 3.412154 4.064815 4.705170 5.019783 5.173415 5.376449 1.213223 2.905564 6.128802 7.069600 5.660025 7.553876 7.631885 6.278719 5.134448 7.196329 8.427850 6.304971 7.854175 0.000000 2.514148 3.027020 3.290150 3.972912 4.314947 5.239483 4.271704 4.666793 3.255033 4.347244 2.947229 3.078693 4.358716 4.653683 5.156297 4.688174 3.151726 3.569419 4.102872 2.487283 4.443322 3.874888 4.938363 5.343261 5.213813 5.712741 5.263458 5.989292 1.215995 2.894424 6.286515 6.955109 6.234795 7.547085 7.266951 6.906526 5.983173 7.523389 8.260870 7.203519 8.225484 2.038911 0.000000 C12H25BIN3P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.83773099999996 AuxInfo=1/0/N:5,9,13,17,21,25,29,30,3,2,4,1;38,34,36,32,33,31/E:(1,2,3,4,5,6)(9,10,11);(2,3)(4,5)/CRV:7.4,12.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:43nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4IC2C3C3C3HC3HC3HHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s29;s29;/rC:-1.594,.4342,-.0496;-3.1157,1.1511,.059;-.9175,.869,1.431;-.6009,1.1963,-1.1644;.523,.9569,1.6163;.76,1.7986,2.2892;.9316,.0294,2.0518;1.0317,1.1202,.6598;-1.626,.461,2.6341;-1.4433,1.1934,3.4376;-2.7067,.416,2.4481;-1.2921,-.5322,2.9856;-3.3117,2.5021,.5441;-2.4697,2.8037,1.1797;-3.4134,3.2326,-.2804;-4.2305,2.551,1.1531;-4.2349,.6175,-.6941;-5.148,.6386,-.0756;-4.4324,1.2033,-1.6113;-4.0485,-.4239,-.9821;-.3213,.598,-2.4562;-.4143,-.4934,-2.4101;-.996,.9797,-3.2451;.7144,.8321,-2.7497;-.3617,2.6247,-1.0991;-1.02,3.1864,-1.7882;-.5237,2.9992,-.0805;.6855,2.8407,-1.3671;-1.831,-1.4597,-.3669;.1535,-2.4842,-.0341;3.501,-.3346,.2272;3.9197,.4892,1.2481;3.1373,.0724,-1.0372;3.9776,1.8617,.9666;4.1909,.1043,2.2343;3.2168,1.4467,-1.2989;2.7921,-.634,-1.7957;3.6289,2.3331,-.3005;4.3006,2.5613,1.7418;2.9552,1.8255,-2.2909;3.6834,3.4028,-.5142;-2.2261,-1.6774,-1.4931;-2.6062,-1.799,.5064; 0.3028488 0.2309103 0.1671461 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1052 1052 1052 1052 1052 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1300.21444371242 -1300.40488582813 -0.190442115710 -1300.60286540374 -0.197979575610 -1300.60325845806 -0.000393054328 -1300.60333821419 -0.000079756124 -1300.60334748953 -0.000009275342 -1300.60334811577 -0.000000626242 -1300.60334824430 -0.000000128531 -1300.60334829812 -0.000000053818 -1300.60334834594 -0.000000047820 -1300.60334836822 -0.000000022283 -1300.60334837826 -0.000000010036 -1300.60334837981 -0.000000001549 -1300.60334838010 -0.000000000290 -1300.60334838014 -0.000000000042 -1300.60334838 15 0.7613 1.111611075337e+03 -6.687887236319e+03 2.420368445125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570602446 LenY= 1569482024 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. 0.7613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B I C C C C H C H C H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 127 13 13 13 13 1 13 1 13 1 1 1 1 1 0.00019 -0.00005 -0.00007 -0.00003 -0.00039 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00006 0.00000 0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.35374 0.01274 0.01124 0.04456 0.01049 0.04431 0.01040 -0.00627 0.00290 0.00286 0.00118 0.00006 0.00005 0.33726 -0.01591 -0.02200 -0.00979 -0.43471 0.07392 0.02534 -0.00275 -0.00505 0.00114 -0.00353 0.00094 0.00195 0.00000 0.00057 0.00018 0.02557 0.00127 -0.00096 0.00145 0.06673 0.01108 0.02588 0.02531 0.03068 -0.02030 -0.00716 -0.00972 0.03289 0.01341 397.66706 14.32404 12.63685 50.09352 46.86950 49.80943 46.48378 -7.05271 12.95187 12.80479 5.28854 0.25986 0.22280 0.12034 -0.00568 -0.00785 -0.00349 -0.15511 0.02638 0.00904 -0.00098 -0.00180 0.00041 -0.00126 0.00034 0.00070 0.00000 0.00020 0.00006 0.00912 0.00045 -0.00034 0.00052 0.02381 0.00395 0.00923 0.00903 0.01095 -0.00724 -0.00255 -0.00347 0.01174 0.00478 141.89750 5.11117 4.50914 17.87461 16.72420 17.77324 16.58657 -2.51658 4.62155 4.56907 1.88708 0.09272 0.07950 0.11250 -0.00531 -0.00734 -0.00327 -0.14500 0.02466 0.00845 -0.00092 -0.00169 0.00038 -0.00118 0.00032 0.00065 0.00000 0.00019 0.00006 0.00853 0.00042 -0.00032 0.00048 0.02226 0.00370 0.00863 0.00844 0.01023 -0.00677 -0.00239 -0.00324 0.01097 0.00447 132.64745 4.77799 4.21520 16.70940 15.63398 16.61464 15.50532 -2.35253 4.32028 4.27122 1.76407 0.08668 0.07432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.001746 0.000779 0.001783 0.001701 0.002810 0.000714 0.003725 0.004681 0.001023 0.000579 0.000771 0.001071 0.000510 0.000527 0.000376 0.000376 0.000534 0.000425 0.000426 0.000632 0.001255 0.001378 0.000561 0.000748 0.000843 0.000397 0.000609 0.000358 0.002366 0.003702 -0.428311 -0.094133 -0.093065 -0.008308 -0.009040 -0.007604 -0.008673 -0.049581 -0.004272 -0.004698 -0.002643 0.001052 0.001164 -0.000711 -0.000338 -0.000722 -0.000709 -0.000915 -0.000085 -0.003322 -0.000200 -0.000650 -0.000446 -0.000442 -0.000848 -0.000168 -0.000118 -0.000086 -0.000138 -0.000223 -0.000203 -0.000209 -0.000309 -0.001028 -0.001263 -0.000556 -0.001225 0.000029 0.000033 0.000251 0.000691 -0.001046 -0.000561 0.925495 0.070145 0.026377 0.050290 -0.007220 0.044299 -0.011551 0.034349 0.003821 -0.001071 0.001556 -0.000639 -0.000592 -0.001035 -0.000440 -0.001061 -0.000992 -0.001895 -0.000628 -0.000403 -0.004481 -0.000373 -0.000132 -0.000329 -0.000223 -0.000342 -0.000408 -0.000290 -0.000238 -0.000310 -0.000223 -0.000217 -0.000323 -0.000228 -0.000115 -0.000005 0.000477 -0.000872 -0.000430 -0.000860 -0.001050 -0.001320 -0.003141 -0.497184 0.023988 0.066688 -0.041982 0.016260 -0.036695 0.020224 0.015232 0.000451 0.005768 0.001087 -0.000413 -0.000572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -0.000842 -0.000316 -0.001132 -0.001237 -0.002984 -0.002021 -0.002260 -0.006160 -0.000387 -0.000431 -0.000219 -0.000060 -0.000384 -0.000541 -0.000367 -0.000255 -0.000162 -0.000101 -0.000161 -0.000062 -0.000674 -0.000042 -0.000392 -0.000831 -0.001400 -0.000800 -0.001324 -0.002011 -0.000122 0.004700 0.071565 0.033303 -0.004584 -0.000569 0.004105 0.001523 0.000132 0.008639 0.003105 -0.001416 0.000397 0.000242 0.000278 0.000100 0.000027 -0.000802 0.000914 -0.002459 -0.001812 -0.005545 -0.001479 -0.000815 -0.000761 -0.000449 -0.001099 -0.000038 -0.000150 0.000047 -0.000073 0.000099 0.000020 0.000159 0.000161 0.001542 0.001786 0.000943 0.002392 0.000419 0.000400 0.000091 0.000603 0.000518 0.001220 -0.062285 0.047936 0.053499 -0.012740 0.010084 -0.013253 0.011017 0.022296 0.002753 0.002829 0.001320 0.000553 -0.000119 -0.000056 -0.000008 0.000267 -0.000463 0.001366 0.001553 0.001629 0.000877 0.000198 0.000284 0.000087 0.000053 0.000013 0.000086 -0.000027 0.000031 -0.000001 -0.000003 -0.000042 -0.000010 -0.000509 -0.000137 -0.000330 -0.001032 -0.000460 -0.000343 -0.000086 -0.000913 -0.000043 0.000923 -0.294942 0.055856 -0.058887 -0.011644 0.010806 -0.022501 -0.000534 -0.005241 0.006738 -0.006251 -0.000155 0.000102 -0.000060 0.0557 0.2975 0.9531 0.2931 0.9076 -0.3005 0.9545 -0.2961 0.0367 -0.001 -0.001 0.002 -0.226 -0.209 0.435 -0.081 -0.074 0.155 -0.075 -0.07 0.145 1 P 31 -0.014 0.0303 0.9994 0.2552 0.9666 -0.0257 0.9668 -0.2547 0.0213 -4.0E-4 -4.0E-4 9.0E-4 -0.017 -0.016 0.033 -0.006 -0.006 0.012 -0.006 -0.005 0.011 2 N 14 0.317 0.2007 0.9269 0.2741 0.9163 -0.2921 0.9079 -0.3467 -0.2355 -0.0013 -0.0011 0.0024 -0.049 -0.044 0.093 -0.018 -0.016 0.033 -0.016 -0.015 0.031 3 N 14 0.0013 0.5966 0.8026 0.4702 0.7079 -0.527 0.8826 -0.378 0.2796 -0.0013 -0.0012 0.0025 -0.051 -0.046 0.097 -0.018 -0.016 0.035 -0.017 -0.015 0.032 4 N 14 0.3071 -0.1766 0.9351 0.4868 0.8735 0.0051 0.8177 -0.4537 -0.3543 -0.003 -0.0026 0.0055 -0.397 -0.345 0.742 -0.142 -0.123 0.265 -0.133 -0.115 0.248 5 C 13 0.2368 -0.4564 0.8577 0.7002 0.6922 0.1751 0.6736 -0.5591 -0.4835 -0.002 -0.0017 0.0037 -1.043 -0.927 1.97 -0.372 -0.331 0.703 -0.348 -0.309 0.657 6 H 1 0.53 -0.1664 0.8315 0.2871 0.9579 0.0087 0.7979 -0.2341 -0.5555 -0.0043 -0.004 0.0082 -2.275 -2.126 4.401 -0.812 -0.759 1.57 -0.759 -0.709 1.468 7 H 1 0.2626 0.1733 0.9492 0.5067 0.8124 -0.2885 0.8212 -0.5567 -0.1255 -0.0047 -0.0044 0.0091 -2.524 -2.323 4.846 -0.9 -0.829 1.729 -0.842 -0.775 1.617 8 H 1 0.2262 -0.5893 0.7756 0.3967 0.783 0.4792 0.8897 -0.1992 -0.4109 -8.0E-4 -7.0E-4 0.0015 -0.102 -0.097 0.199 -0.036 -0.035 0.071 -0.034 -0.032 0.067 9 C 13 0.3582 -0.4489 0.8186 0.4727 0.8433 0.2557 0.8051 -0.2954 -0.5143 -6.0E-4 -6.0E-4 0.0012 -0.332 -0.321 0.652 -0.118 -0.114 0.233 -0.111 -0.107 0.218 10 H 1 0.1977 -0.5376 0.8197 0.3134 0.827 0.4668 0.9288 -0.1646 -0.332 -5.0E-4 -5.0E-4 0.001 -0.264 -0.254 0.518 -0.094 -0.091 0.185 -0.088 -0.085 0.173 11 H 1 -0.336 0.6998 -0.6304 0.3666 0.7137 0.5968 0.8676 -0.0306 -0.4964 -9.0E-4 -8.0E-4 0.0017 -0.463 -0.445 0.908 -0.165 -0.159 0.324 -0.154 -0.149 0.303 12 H 1 0.2764 0.5364 0.7974 0.3065 0.7372 -0.6022 0.9108 -0.4109 -0.0394 -3.0E-4 -3.0E-4 7.0E-4 -0.046 -0.045 0.092 -0.017 -0.016 0.033 -0.016 -0.015 0.031 13 C 13 0.0741 -0.1424 0.987 0.5025 0.8603 0.0864 0.8614 -0.4896 -0.1353 -4.0E-4 -4.0E-4 9.0E-4 -0.23 -0.227 0.458 -0.082 -0.081 0.163 -0.077 -0.076 0.153 14 H 1 0.0438 0.2055 0.9777 0.4844 0.8515 -0.2006 0.8737 -0.4824 0.0622 -3.0E-4 -3.0E-4 6.0E-4 -0.157 -0.154 0.311 -0.056 -0.055 0.111 -0.052 -0.051 0.104 15 H 1 0.0136 -0.2462 0.9691 0.3935 0.8923 0.2211 0.9192 -0.3783 -0.109 -2.0E-4 -2.0E-4 5.0E-4 -0.132 -0.13 0.261 -0.047 -0.046 0.093 -0.044 -0.043 0.087 16 H 1 -0.155 -0.2381 0.9588 0.1631 0.951 0.2625 0.9743 -0.1971 0.1086 -3.0E-4 -3.0E-4 6.0E-4 -0.044 -0.034 0.077 -0.016 -0.012 0.028 -0.015 -0.011 0.026 17 C 13 -0.0202 0.0659 0.9976 0.1562 0.9858 -0.062 0.9875 -0.1546 0.0302 -2.0E-4 -2.0E-4 4.0E-4 -0.119 -0.116 0.236 -0.043 -0.042 0.084 -0.04 -0.039 0.079 18 H 1 -0.1011 0.4493 0.8877 0.302 0.864 -0.4029 0.9479 -0.2273 0.223 -3.0E-4 -2.0E-4 5.0E-4 -0.137 -0.131 0.268 -0.049 -0.047 0.096 -0.046 -0.044 0.089 19 H 1 -0.1625 -0.0136 0.9866 0.0613 0.9978 0.0238 0.9848 -0.0644 0.1613 -3.0E-4 -3.0E-4 7.0E-4 -0.187 -0.167 0.354 -0.067 -0.06 0.126 -0.062 -0.056 0.118 20 H 1 -0.173 0.7656 0.6196 0.5455 0.5983 -0.5869 0.82 -0.2365 0.5211 -0.0013 -0.0011 0.0024 -0.173 -0.153 0.326 -0.062 -0.055 0.116 -0.058 -0.051 0.109 21 C 13 -0.4144 0.6323 0.6546 0.3695 0.7742 -0.5138 0.8317 -0.0289 0.5545 -0.0014 -0.0012 0.0026 -0.735 -0.636 1.371 -0.262 -0.227 0.489 -0.245 -0.212 0.457 22 H 1 -0.3547 0.5855 0.7289 0.5246 0.77 -0.3632 0.7739 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1300.6033484 S2=0.761276 S2-1=0. S2A=0.750071 RMSD=3.578e-09 Dipole=0.3589493,0.7503208,-2.7400164 Quadrupole=-0.4546922,2.8817119,-2.4270197,-2.3483975,2.8668582,3.8806517 PG=C01 [X(C12H25B1I1N3P1)] 0 0.2471350526 -0.025538363 0.8426787921 0 -0.8262901563 -0.3141096839 -0.4246340959 0 0.2016063763 1.6560869509 0.9377446588 0 1.838665599 -0.3437556204 0.4240309518 0 1.3104034874 2.4202979336 1.4886538736 0 1.4295839255 3.3608600002 0.924288792 0 1.1445279479 2.6637163993 2.5517965416 0 2.2460564896 1.8538636395 1.425597171 0 -1.0933243836 2.2765959087 1.1701265462 0 -1.1162057826 3.2729982212 0.6988516844 0 -1.8956369464 1.6695039091 0.7316546991 0 -1.2987879951 2.3971042151 2.249423755 0 -0.8112440553 0.453337119 -1.6533071586 0 -0.3462494177 1.4327400854 -1.4841076649 0 -0.2639703659 -0.0639820465 -2.4636547741 0 -1.8446944233 0.6241926443 -2.0000186119 0 -1.5300571183 -1.5792132864 -0.5179371394 0 -2.5720881686 -1.4066995875 -0.8359249586 0 -1.0595467068 -2.2605740567 -1.2512652857 0 -1.5553095585 -2.0827904618 0.4557389517 0 2.5198289513 -1.5319464891 0.9026386105 0 2.0871061559 -1.876215569 1.849247782 0 2.475989957 -2.3590552288 0.1696090976 0 3.5796257984 -1.2949787699 1.0873204954 0 2.4387578471 0.2617951163 -0.7485743404 0 2.4142985975 -0.4157355554 -1.6226602852 0 1.9195952834 1.1913449137 -1.0141329115 0 3.4898879342 0.5196306773 -0.5393491796 0 -0.3695858962 -0.9946425567 2.3996595649 0 0.7689685362 -0.2390010063 4.1972296453 0 4.0249015396 2.0092593342 3.7087796198 0 4.1151296191 3.3160275862 3.2840692979 0 4.476448001 0.9061665868 3.0189044955 0 4.721270778 3.5332494673 2.0383985539 0 3.7320796633 4.1500407099 3.8773386517 0 5.0909827632 1.149580271 1.7833928986 0 4.352736816 -0.1083941142 3.4048389543 0 5.2060993764 2.4542510193 1.2966620405 0 4.8165986564 4.5510489155 1.6515473697 0 5.4828357832 0.3125520967 1.1987298905 0 5.6833938127 2.6321099885 0.3304971954 0 -0.2030523574 -2.1900037634 2.2760153307 0 -1.5352279161 -0.66245462 2.4975075044