Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 96 97 456 (5D, 7F) def2SVP 120 120 C1[X(C21H16BIN3)] C1[X(C21H16BIN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 431.9602699999998 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:-2.4303,-.473,2.4471;-2.7529,-1.9306,2.5519;-1.6601,-2.7004,1.9074;-.6029,-2.2821,1.3394;-1.4353,.0741,1.9389;-3.1284,.2165,2.974;-3.602,-2.3576,3.0486;-1.7434,-3.8057,1.9485;.1659,-2.9045,.9806;-1.2273,1.1041,1.99;-.1834,-.7005,1.1787;2.0659,-.9767,.3295;1.188,1.2634,.7136;3.1459,-.0185,.2952;2.6221,1.3288,.518;3.5874,-2.6971,.0301;4.454,-.4532,.1041;1.1447,3.5519,1.0699;3.2774,2.5463,.598;4.6835,-1.8238,-.0397;3.7464,-3.7763,-.0683;5.2974,.2531,.0741;2.5286,3.6956,.8711;.5475,4.4431,1.3032;4.3586,2.6173,.4628;5.6888,-2.2177,-.1896;2.9957,4.6697,.9486;.7727,-.282,1.1371;.4854,2.4081,.9615;2.3374,-2.2961,.1807;-.202,-.2264,-1.8909;-3.1166,-.724,-.9929;-4.4307,-.3439,-.4874;-4.7944,.9066,-.0916;-3.7769,1.8419,-.1587;-2.4286,1.5782,-.6479;-1.9413,.2333,-1.1868;-3.0262,-1.743,-1.2207;-5.0775,-1.2227,-.4496;-5.7796,1.1478,.2819;-3.8754,2.8711,.1673;-1.7472,2.3826,-.5195; /usr/local/CompChem/Gaussian/g16/g16 Output=23_PhI_a.log chk=23_PhI_a.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 0 0 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 34 34 35 35 36 36 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 42 37 33 37 38 34 39 35 40 36 41 37 42 1.4965 1.2441 1.1137 1.4839 1.0724 1.2709 1.1093 1.0522 1.6441 1.052 1.6569 1.0446 1.4442 1.6754 1.3553 1.4489 1.6553 1.3658 1.4626 1.3917 1.3849 1.4032 1.0952 1.3214 1.3971 1.1005 1.4054 1.0978 1.3247 1.3987 1.0919 1.0901 1.083 2.6793 1.9318 1.4585 1.5282 1.048 1.3611 1.0918 1.3837 1.0809 1.4583 1.0841 1.5287 1.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 31 31 32 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 42 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 42 42 16 37 38 38 34 39 39 35 40 40 36 41 41 37 42 42 32 36 36 36 128.9986 115.7709 114.9842 108.4305 126.2199 125.2864 129.4909 116.4571 114.0142 124.4425 124.9223 110.4391 124.67 125.8841 109.308 102.2482 128.5267 121.5044 108.2742 119.5715 127.6774 108.9657 119.723 127.3736 109.8616 119.9276 130.1899 109.4782 120.017 130.4745 119.6955 123.764 116.5222 118.3613 121.5735 120.0629 118.8643 124.525 116.5857 118.7045 121.2363 120.056 118.4964 120.1582 121.3403 118.0852 120.436 121.4678 124.0272 127.8723 94.0223 118.8519 108.683 117.9181 119.834 125.0082 113.9796 121.0117 125.5201 109.6323 124.8314 114.2313 123.3004 122.4249 125.0268 124.0777 110.8854 124.8929 114.5665 120.2972 126.1277 128.6703 105.1447 127.4922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 18 37 37 38 38 33 33 38 38 32 32 39 39 33 33 40 40 34 34 41 41 35 35 42 42 35 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 42 42 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 42 42 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 36 36 34 39 34 39 31 36 31 36 35 40 35 40 36 41 36 41 37 42 37 42 31 32 31 32 29 29 -0.7911 176.43 -174.7451 2.476 -173.3102 1.9605 0.6832 175.9539 -0.1796 177.4294 -177.4332 0.1759 174.3153 -0.1042 -3.3414 -177.7609 0.9112 149.8228 -174.1792 -25.2675 -1.7991 -153.5181 174.0807 22.3616 39.0705 168.2922 -177.2174 -47.9957 -20.1694 158.3327 -178.2109 0.2912 170.3496 28.1598 -33.9129 -176.1027 1.2242 -152.1198 19.6715 -158.528 178.9476 0.748 -167.913 -27.9768 34.8363 174.7726 -2.6423 136.0001 152.4528 -68.9048 0.5233 178.4738 -177.7773 0.1732 -0.5098 -179.9552 177.6459 -1.7995 0.0973 179.4514 -177.6711 1.683 -179.2848 -0.0913 2.3219 -178.4847 -2.5831 178.9766 -0.6909 -179.8743 178.7632 -0.4203 178.893 0.0823 -2.9921 178.1972 3.8669 -131.0297 -177.9792 47.1242 0.8858 179.6837 -178.4762 0.3217 46.0452 -174.8717 -1.353 -179.9439 178.3911 -0.1998 -178.5005 4.0617 1.7723 -175.6655 -2.0934 -179.7452 176.2896 -1.3621 2.1416 -176.5972 179.8164 1.0776 1.2462 -173.0729 -179.8719 5.8091 178.6529 -3.9978 -7.3322 170.0171 117.2357 -57.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 483 A 456 A 804 483 2497.8199853554 42 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 123 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00437 0.00796 0.00904 0.01122 0.01278 0.01410 0.01485 0.01608 0.01691 0.01697 0.01793 0.01818 0.01935 0.02024 0.02057 0.02088 0.02103 0.02109 0.02134 0.02169 0.02182 0.02204 0.02241 0.02267 0.02294 0.02324 0.02370 0.02435 0.02500 0.02635 0.02705 0.02822 0.02875 0.02971 0.03042 0.03423 0.03504 0.04098 0.13226 0.13617 0.14498 0.14563 0.15134 0.15660 0.15812 0.15951 0.15990 0.16003 0.16009 0.16014 0.16027 0.16062 0.16125 0.16165 0.16180 0.16398 0.17917 0.19257 0.20389 0.20805 0.21751 0.21804 0.22055 0.22228 0.22357 0.22474 0.22856 0.23135 0.23251 0.23546 0.24051 0.24202 0.25200 0.25387 0.26300 0.29258 0.30266 0.32188 0.32218 0.32663 0.33384 0.33631 0.33917 0.33937 0.34211 0.34594 0.34607 0.34810 0.34917 0.35534 0.35581 0.35631 0.35845 0.36218 0.36449 0.36950 0.38433 0.39197 0.39605 0.39844 0.40145 0.41008 0.43216 0.43885 0.44279 0.44828 0.45446 0.46397 0.47833 0.50169 0.51364 0.52251 0.56047 0.57003 0.60177 0.67334 0.77034 0.80260 1.17937 -5.03584375e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.65341 2.59718 2.06180 2.65172 2.06076 2.59735 2.06133 2.06556 2.61305 2.06501 2.61333 2.72351 2.68378 2.95694 2.52840 2.68629 2.96050 2.52934 2.78858 2.62198 2.62111 2.63931 2.06993 2.51887 2.64049 2.06623 2.63774 2.07011 2.52171 2.64172 2.06611 2.06273 2.06268 12.10076 3.97940 2.63611 2.63566 2.06285 2.63296 2.06367 2.63334 2.06321 2.63437 2.06349 2.63562 2.06178 2.10406 2.11195 2.06718 2.05716 2.11262 2.11341 2.10377 2.11490 2.06448 2.16092 2.11489 2.00713 2.16373 2.11423 2.00512 2.07223 2.10169 2.10680 1.87329 2.13917 2.26947 1.87119 2.13822 2.27268 1.92932 2.08162 2.27136 1.92968 2.08244 2.27031 2.09360 2.15893 2.03066 2.05253 2.12408 2.10653 2.09150 2.16033 2.03135 2.05280 2.12380 2.10657 2.08035 2.09197 2.11086 2.07978 2.09233 2.11106 2.22536 2.23186 1.82112 2.05278 0.58147 1.97126 2.05369 2.08128 2.09607 2.10560 2.10242 2.08408 2.09648 2.08936 2.09532 2.09827 2.10274 2.09784 2.08246 2.08167 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2.06501 2.61333 2.72352 2.68378 2.95694 2.52840 2.68629 2.96050 2.52934 2.78858 2.62198 2.62111 2.63931 2.06993 2.51887 2.64050 2.06623 2.63774 2.07011 2.52171 2.64172 2.06611 2.06273 2.06268 12.09921 3.97940 2.63611 2.63566 2.06285 2.63298 2.06367 2.63333 2.06321 2.63438 2.06349 2.63562 2.06178 2.10405 2.11195 2.06718 2.05716 2.11263 2.11340 2.10378 2.11489 2.06448 2.16092 2.11489 2.00713 2.16372 2.11424 2.00512 2.07222 2.10173 2.10677 1.87329 2.13917 2.26948 1.87118 2.13822 2.27268 1.92932 2.08162 2.27136 1.92968 2.08244 2.27031 2.09360 2.15893 2.03065 2.05253 2.12408 2.10653 2.09150 2.16034 2.03135 2.05280 2.12380 2.10657 2.08035 2.09197 2.11086 2.07978 2.09233 2.11107 2.22538 2.23184 1.82112 2.05279 0.58150 1.97117 2.05369 2.08128 2.09608 2.10559 2.10242 2.08409 2.09647 2.08936 2.09531 2.09828 2.10273 2.09785 2.08245 2.08168 2.09654 2.10480 2.08863 2.08563 2.10885 0.60710 0.00262 -3.13896 -3.14089 0.00071 3.12700 0.00184 -0.01272 -3.13788 -0.00129 -3.13370 3.14030 0.00789 -3.12132 -0.00454 0.01136 3.12813 0.00892 -3.05777 3.12776 0.06107 -0.00756 3.05890 -3.13413 -0.06767 0.02440 3.04353 -3.04079 -0.02166 0.01623 -3.08474 3.10913 0.00817 3.02434 -0.01756 -0.06366 -3.10556 -0.01356 3.06733 -0.00362 3.10024 -3.09960 0.00426 -3.02867 0.01274 0.06255 3.10396 -0.00512 1.57062 -3.08964 -1.51391 -0.00822 -3.10681 3.08701 -0.01158 0.00260 3.13312 -3.08922 0.04130 -0.00020 -3.13559 3.09522 -0.04018 3.14041 -0.00296 0.00190 -3.14147 0.00856 -3.13005 -0.00732 3.13607 -3.13795 0.00544 -3.13766 0.00139 0.00181 3.14087 0.00209 -0.63697 -3.14155 2.50257 -0.00264 3.14152 3.13283 -0.00620 2.62043 -1.81596 0.00779 -3.11199 3.12622 0.00645 3.11866 -0.01009 0.00036 -3.12840 -0.00079 -3.11902 3.11883 0.00060 -0.00408 -3.12693 3.11411 -0.00874 0.00183 -3.12016 3.12485 0.00285 -3.12346 0.00532 -0.00156 3.12722 1.09832 -2.02341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001254 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.485349e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 34 34 35 35 36 36 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 42 37 33 37 38 34 39 35 40 36 41 37 42 1.4041 1.3744 1.0911 1.4032 1.0905 1.3745 1.0908 1.093 1.3828 1.0928 1.3829 1.4412 1.4202 1.5647 1.338 1.4215 1.5666 1.3385 1.4757 1.3875 1.387 1.3967 1.0954 1.3329 1.3973 1.0934 1.3958 1.0955 1.3344 1.3979 1.0933 1.0915 1.0915 6.4034 2.1058 1.395 1.3947 1.0916 1.3933 1.092 1.3935 1.0918 1.394 1.092 1.3947 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 31 31 32 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 42 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 42 42 16 37 38 38 34 39 39 35 40 40 36 41 41 37 42 42 32 36 36 36 120.5535 121.0059 118.4405 117.8664 121.0443 121.0893 120.5373 121.1748 118.2859 123.8117 121.1744 115.0001 123.9725 121.1366 114.8849 118.7298 120.418 120.7105 107.3318 122.5656 130.031 107.2111 122.511 130.2149 110.5422 119.2679 130.1393 110.5626 119.3148 130.079 119.9543 123.6974 116.348 117.6011 121.7006 120.6951 119.8342 123.778 116.3877 117.6168 121.6849 120.6974 119.1955 119.8612 120.9432 119.1629 119.8819 120.955 127.5035 127.8762 104.3423 117.6157 33.3156 112.945 117.6677 119.2488 120.0959 120.6419 120.46 119.4088 120.1193 119.7116 120.0527 120.2221 120.4779 120.1974 119.3162 119.2709 120.1221 120.5973 119.6702 119.4972 120.8285 34.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 18 37 37 38 38 33 33 38 38 32 32 39 39 33 33 40 40 34 34 41 41 35 35 42 42 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 42 42 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 42 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 36 36 34 39 34 39 31 36 31 36 35 40 35 40 36 41 36 41 37 42 37 42 31 32 31 32 29 0.1524 -179.8498 -179.9574 0.0404 179.1651 0.1044 -0.7278 -179.7886 -0.076 -179.5478 179.9262 0.4544 -178.8363 -0.2595 0.6504 179.2273 0.5116 -175.1921 179.207 3.5032 -0.4338 175.257 -179.5751 -3.8844 1.4042 174.3815 -174.2137 -1.2364 0.9318 -176.7395 178.1389 0.4675 173.2751 -1.0082 -3.6506 -177.9338 -0.7761 175.7412 -0.2075 177.6307 -177.5919 0.2464 -173.5233 0.731 3.5879 177.8423 -0.2946 89.9982 -177.022 -86.7292 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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 1 Grimme-D2 -0.0407556314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.9602699999998 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5.719104 3.816689 5.265742 1.095361 3.405192 7.858543 6.379646 2.162920 0.000000 8.272033 8.698188 7.878039 6.514914 6.981503 9.082206 9.772111 8.423435 5.950414 6.816138 5.964218 3.429512 4.261587 2.171418 2.920347 3.408146 1.093400 5.398147 3.101868 2.169731 4.318995 0.000000 6.801908 7.871443 7.782220 6.662310 5.498999 7.121975 8.886726 8.742882 6.834048 4.671568 5.396016 4.718880 2.731041 3.809777 2.382378 6.528612 4.637051 1.395833 1.397935 5.989796 7.623036 4.491734 0.000000 5.954694 7.241741 7.540369 6.703306 4.874367 5.955826 8.127210 8.602382 7.200756 3.823752 5.324872 5.720494 3.264852 5.265965 3.816461 7.859122 6.379528 1.095453 3.404145 7.622066 8.920098 6.455334 2.160964 0.000000 7.897266 8.708797 8.271484 6.976038 6.532836 8.454312 9.784179 9.072851 6.801295 5.976410 5.968045 4.258913 3.430665 2.918458 2.170785 5.397976 3.101078 3.407527 1.093338 4.490743 6.455740 2.581491 2.170285 4.317640 0.000000 8.836746 8.865096 7.742411 6.479050 7.741633 9.812185 9.857274 7.969906 5.588790 7.923320 6.461344 3.819410 5.755147 3.384944 4.744763 2.158767 2.170803 7.450270 5.399548 1.091549 2.487074 2.516707 6.786747 8.543143 5.066597 0.000000 7.779447 8.895917 8.854382 7.749632 6.508687 8.021144 9.892156 9.823670 7.921468 5.624483 6.473920 5.755066 3.821226 4.744714 3.385214 7.451561 5.400009 2.158220 2.171488 6.786755 8.544598 5.067148 1.091523 2.484627 2.517539 7.490836 0.000000 3.719035 4.242203 3.716867 2.450951 2.454651 4.576144 5.332396 4.570508 2.587619 2.591744 1.441220 1.564745 1.566628 2.406119 2.406856 3.798892 3.726082 3.803518 3.727430 4.270929 4.690362 4.575146 4.274700 4.696535 4.575501 5.362100 5.365988 0.000000 4.416557 5.548004 5.631822 4.686066 3.142712 4.734491 6.535455 6.662929 5.136628 2.266405 3.318367 3.792512 1.338471 3.656562 2.420218 6.027821 4.956903 1.334433 2.821160 6.023419 7.047668 5.335480 2.408369 2.068842 3.914416 7.038068 3.378787 2.636962 0.000000 5.613474 5.521769 4.386766 3.116713 4.674992 6.648067 6.507494 4.696626 2.235741 5.131117 3.305620 1.337973 3.791628 2.419242 3.655345 1.332929 2.819947 6.027983 4.955547 2.406883 2.067005 3.913274 6.023742 7.048947 5.333460 3.377290 7.038514 2.632831 5.089939 0.000000 6.000620 5.377620 4.336236 4.014608 5.756280 6.938099 5.946467 4.131531 3.535978 6.515363 4.819902 4.675498 6.293528 5.667471 6.538719 4.422552 6.007795 8.275685 7.726401 5.434203 4.306965 6.937434 8.534127 9.102802 8.178409 6.025750 9.515036 5.073660 7.246286 3.997083 0.000000 4.268958 4.364438 3.938028 3.388394 3.763111 5.001587 5.146903 4.478533 3.568699 4.180900 3.283183 3.835476 4.188435 4.560864 4.747168 4.977980 5.407954 5.723161 5.759003 5.583197 5.515310 6.190321 6.192022 6.396950 6.442561 6.464583 7.129508 3.462064 4.774549 4.118665 3.047524 0.000000 4.448122 4.951613 4.767139 4.076786 3.701740 5.007231 5.795263 5.504601 4.367418 3.738884 3.474031 3.916640 3.511674 4.275661 4.065649 5.422828 5.222124 4.619187 4.845607 5.733340 6.159479 5.831020 5.087700 5.230517 5.575567 6.640296 5.952173 3.335240 3.861108 4.593324 4.359856 1.394970 0.000000 5.595829 6.157447 5.832345 4.913429 4.632317 6.172290 7.069067 6.548697 4.980617 4.485601 4.215670 3.778237 3.386407 3.681285 3.452287 5.107841 4.417904 4.307125 3.998203 5.085116 5.936487 4.835385 4.397994 5.035211 4.546681 5.900600 5.170978 3.582350 3.862683 4.550339 4.888456 2.420292 1.393303 0.000000 6.425960 6.770562 6.169651 5.146656 5.447376 7.148380 7.698967 6.722421 4.913639 5.456532 4.707652 3.537953 3.973747 3.357890 3.642744 4.247539 3.694586 5.214169 4.259014 4.127566 4.990449 4.121447 5.024206 6.077369 4.541427 4.807228 5.782959 3.920333 4.777023 4.011863 4.357403 2.791143 2.409930 1.393503 0.000000 6.311984 6.362601 5.560521 4.624007 5.495599 7.154218 7.233526 5.917747 4.219647 5.774084 4.571953 3.439589 4.580705 3.702578 4.383133 3.647555 3.936504 6.212850 5.267462 3.898270 4.155119 4.599205 6.135943 7.107401 5.561541 4.542295 6.984600 4.027403 5.542345 3.448294 3.044978 2.425748 2.791158 2.419881 1.394047 0.000000 5.312054 5.198297 4.426730 3.718547 4.727752 6.167395 5.989308 4.735724 3.473483 5.203955 3.890619 3.587291 4.664244 4.289628 4.873074 4.080817 4.820470 6.421741 5.928162 4.715172 4.474520 5.635056 6.637681 7.235030 6.423316 5.473017 7.571178 3.801240 5.529842 3.505794 2.105807 1.394730 2.406754 2.782815 2.406216 1.394712 0.000000 3.653086 3.567242 3.293224 3.124632 3.497084 4.353673 4.222617 3.794211 3.525355 4.098593 3.235305 4.439671 4.727977 5.353965 5.503398 5.619122 6.284137 6.248588 6.570048 6.391878 6.061558 7.127833 6.897732 6.825485 7.334693 7.297868 7.857497 3.846742 5.187033 4.631945 3.123134 1.091614 2.159801 3.408545 3.882678 3.416517 2.165374 0.000000 4.003377 4.727926 4.857256 4.339362 3.366769 4.353231 5.507702 5.702813 4.861955 3.240004 3.562680 4.560308 3.611868 4.915952 4.425515 6.307743 5.998242 4.324782 5.092249 6.624194 7.078284 6.568072 5.040813 4.735539 5.939208 7.574295 5.860276 3.635157 3.581772 5.364362 5.198808 2.152804 1.092045 2.158910 3.401503 3.883016 3.395038 2.478610 0.000000 6.050306 6.802179 6.614455 5.679555 5.017788 6.496379 7.719614 7.415664 5.819887 4.632219 4.782396 4.346259 3.390565 3.964344 3.368164 5.819059 4.704286 3.704218 3.541365 5.599447 6.729302 4.916375 3.703910 4.340041 4.082857 6.387654 4.337905 4.032534 3.583746 5.298204 5.979855 3.408649 2.158000 1.091803 2.159980 3.409201 3.874411 4.308043 2.488066 0.000000 7.382722 7.777885 7.144484 6.042221 6.318547 8.093524 8.733684 7.692043 5.722099 6.226915 5.547777 3.975215 4.391070 3.420444 3.716827 4.418495 3.418979 5.405287 4.055120 3.953595 5.181899 3.575807 4.931627 6.292637 4.078575 4.462821 5.554656 4.566443 5.198460 4.458963 5.194425 3.883021 3.401956 2.159841 1.091950 2.150902 3.393888 4.974508 4.306899 2.492309 0.000000 7.199420 7.133398 6.186976 5.232836 6.386358 8.095937 7.989004 6.405409 4.630841 6.710725 5.337134 3.817244 5.335830 4.003161 4.935600 3.335726 3.872322 7.031878 5.788489 3.520795 3.647732 4.497264 6.807464 7.979174 5.912471 3.945763 7.621881 4.725221 6.403447 3.522781 3.117756 3.415683 3.882089 3.407778 2.158779 1.091045 2.164414 4.319797 4.973838 4.308728 2.476248 0.000000 C21H16BIN3(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 0 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:.1902,4.228,.3036;-1.1155,4.1933,.8188;-1.5621,2.9937,1.3937;-.7389,1.8942,1.4435;.9946,3.1153,.3633;.5899,5.1342,-.154;-1.7615,5.0707,.7734;-2.569,2.9045,1.8036;-1.0373,.9294,1.8616;2.0129,3.076,-.0312;.5432,1.936,.9272;.9586,-.692,1.366;2.7706,.5651,.2464;2.0165,-1.5652,.998;3.1007,-.8146,.3357;-.2783,-2.4358,2.1737;1.8889,-2.9253,1.2408;4.7105,1.0129,-.878;4.2925,-1.2647,-.213;.707,-3.3679,1.8404;-1.2101,-2.7692,2.6432;2.6751,-3.6341,.9666;5.1168,-.3218,-.834;5.3462,1.7603,-1.3651;4.5823,-2.3181,-.1713;.547,-4.4268,2.0514;6.0669,-.6161,-1.2837;1.3558,.7461,.8945;3.5663,1.4577,-.3549;-.1635,-1.1267,1.9509;-3.3991,-.54,-.3214;-.9413,.6284,-1.6931;.3264,.6059,-2.2748;1.0202,-.5947,-2.4105;.4429,-1.7806,-1.9606;-.8207,-1.773,-1.3719;-1.504,-.5644,-1.2393;-1.4735,1.5743,-1.5767;.7812,1.542,-2.6056;2.0207,-.6017,-2.8475;.9852,-2.7241,-2.0505;-1.2587,-2.7019,-1.0036; 0.2437370 0.1389525 0.1128681 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= 480 480 480 480 480 MxSgAt= 42 MxSgA2= 42. 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= 481 481 481 481 481 MxSgAt= 42 MxSgA2= 42. 1 0.7789 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 13 13 13 13 1 1 1 1 1 -0.05580 0.15064 -0.06098 0.06384 0.05465 0.00201 -0.01116 0.00216 -0.00498 -0.00439 -0.01647 -0.00761 -0.00917 0.00016 0.00072 -0.00070 -0.00042 -0.00102 -0.00070 0.00041 0.00001 -0.00001 0.00076 0.00003 0.00001 -0.00004 -0.00006 0.02194 -0.00103 -0.00163 0.00000 0.00009 0.00006 0.00033 -0.00030 0.00289 0.00009 -0.00001 0.00013 -0.00004 0.00001 -0.00010 -62.72678 169.34375 -68.55214 71.77011 61.43723 8.97554 -49.88721 9.64923 -22.27498 -19.64209 -5.32083 -8.55724 -10.30323 0.18416 0.80956 -0.78639 -0.47760 -1.14382 -0.78138 0.45977 0.05961 -0.02443 0.85255 0.13506 0.04539 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0.7901 0.7896 0.7900 0.7900 0.7898 0.7898 0.7898 0.7896 0.7897 0.7897 0.7897 0.7896 0.7896 0.7896 0.7895 0.7894 0.7903 0.7898 0.7896 0.7880 0.7895 0.7893 0.7898 0.7898 0.7898 0.7899 0.7897 0.7897 0.7895 0.7895 0.7894 0.7894 0.7891 0.7890 0.7887 0.7889 0.7887 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7888 0.7889 0.7889 0.7891 0.7892 0.7894 0.7897 0.7901 0.7901 0.7902 0.7902 0.7901 0.7902 0.7903 0.7902 0.7898 0.7907 0.7904 0.7905 0.7906 0.7907 0.7906 0.7905 0.7905 0.7905 0.7906 0.7924 0.7905 0.7905 0.7903 0.7905 0.7904 0.7905 0.7905 0.7905 0.7905 0.7905 0.7904 0.7904 0.7905 0.7904 0.7904 0.7904 0.7904 open 1 1 1 -1295.72373974720 -1295.72374103072 -0.000001283526 -1295.72374109321 -0.000000062484 -1295.72374109628 -0.000000003075 -1295.72374109839 -0.000000002105 -1295.72374109852 -0.000000000135 -1295.72374109858 -0.000000000055 -1295.72374109861 -0.000000000035 -1295.72374110 8 0.7904 1.100630156133e+03 -7.960875268696e+03 3.055596659402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385714 LenY= 1572151942 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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2.68961 2.70603 2.71965 2.72742 2.73193 2.74210 2.75211 2.75283 2.77612 2.79405 2.79491 2.79978 2.81326 2.81992 2.82612 2.83437 2.83616 2.84848 2.86065 2.90362 2.92276 2.92790 2.93305 2.95177 2.95689 2.99947 3.00617 3.04092 3.07066 3.08110 3.10180 3.10989 3.11332 3.14154 3.18188 3.18644 3.19859 3.20842 3.25374 3.27350 3.28567 3.45110 3.46629 3.51461 3.63386 3.68487 3.73621 3.76301 18.85789 18.99402 19.39690 56.58758 2-A. 4.70663132e-01 -9.44587529e-02 -2.82440523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1963 -0.2401 -0.7179 1.4157 -161.8886 -147.8087 -174.5596 -10.4151 -10.6559 -2.6319 -0.4696 13.6103 -13.1406 -10.4151 -10.6559 -2.6319 -140.5688 -16.6540 -18.5750 -60.0299 -25.0579 -17.0342 -59.0080 -9.7667 -0.9222 -3.1487 -5807.5125 -3627.1451 -1928.1645 -15.8550 -197.5806 -8.3666 -75.4859 -7.7388 -22.2368 -1639.9864 -1342.0162 -991.0464 0.1878 -29.6738 41.1590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1295.7237411 0.790432 0. 0.751294 5.549E-9 3.166E-6 2.7481693,4.7037084,-7.4518777,5.119584,-12.1659539,-2.9510381 C01 [X(C21H16B1I1N3)] 0.0628684 0.5527988 -0.0260753 -0.000000924 -0.000003544 -0.000000050 0.000001543 0.000001813 -0.000000870 -0.000003270 0.000001327 -0.000000062 -0.000003993 0.000002841 0.000005013 0.000008037 -0.000003488 -0.000000311 -0.000000728 -0.000002383 -0.000000565 0.000000430 -0.000002348 -0.000001313 0.000000631 -0.000000790 -0.000000135 -0.000001280 -0.000002878 -0.000003635 -0.000001852 -0.000001286 -0.000000179 -0.000000396 -0.000004876 -0.000006350 -0.000001181 0.000001433 0.000000074 -0.000010658 0.000003155 0.000000275 0.000002761 0.000002349 0.000000641 -0.000001768 -0.000005059 0.000000699 0.000005423 0.000002044 -0.000004397 -0.000001161 0.000001295 -0.000001014 -0.000006338 -0.000013221 0.000005908 0.000002511 0.000003306 0.000000614 -0.000001212 0.000000111 0.000001310 -0.000000104 0.000000733 -0.000000966 0.000000572 0.000000641 0.000000938 0.000001380 0.000004430 0.000000555 -0.000000746 -0.000000099 0.000002090 -0.000000650 -0.000000026 0.000000700 0.000000635 0.000001815 0.000000180 -0.000001570 0.000000216 0.000002649 -0.000000534 -0.000000337 0.000003733 0.000006597 0.000000724 -0.000005831 0.000004982 0.000003402 0.000000674 0.000000337 0.000001140 -0.000000427 -0.000000990 0.000000638 0.000004211 -0.000006261 -0.000005004 0.000003621 0.000004834 0.000005726 -0.000002942 0.000000189 0.000007279 0.000001326 -0.000002198 0.000003305 -0.000001435 0.000004293 -0.000003646 -0.000005532 0.000000671 -0.000001205 -0.000001525 -0.000000128 0.000000657 0.000000503 -0.000000873 0.000000896 0.000000632 0.000002864 0.000001694 -0.000000493 0.000000124 -0.000002781 0.000001688 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:-2.9753,-.9643,3.4095;-3.1153,-2.3311,3.1198;-2.1012,-2.9506,2.3735;-1.0115,-2.2314,1.9442;-1.8773,-.2655,2.9681;-3.7327,-.4317,3.9866;-3.9844,-2.8928,3.464;-2.1586,-4.0079,2.1116;-.201,-2.6547,1.3453;-1.7183,.8003,3.1497;-.8858,-.8841,2.2286;1.3406,-.6295,.7286;.4546,1.4213,1.79;2.1009,.5034,.3344;1.5768,1.7263,.9724;2.5778,-2.0015,-.6167;3.1353,.3426,-.5763;.1666,3.6284,2.3133;1.9845,3.0458,.8436;3.3732,-.9446,-1.0651;2.7527,-3.0154,-.9925;3.7408,1.1883,-.9132;1.2579,4.0191,1.5357;-.4128,4.3824,2.8572;2.8387,3.3247,.2208;4.1696,-1.1324,-1.7876;1.5312,5.074,1.4732;.2099,-.1225,1.6842;-.236,2.3629,2.4442;1.5861,-1.8594,.2625;-1.4476,-3.3103,-1.898;-2.1901,-.5788,-.7689;-2.0671,.7968,-.5729;-1.0728,1.5178,-1.2308;-.1954,.8588,-2.0897;-.3024,-.5164,-2.2911;-1.3001,-1.2276,-1.6246;-2.9621,-1.1403,-.2393;-2.7448,1.3028,.118;-.9691,2.5906,-1.0564;.5953,1.4138,-2.5988;.4002,-1.0298,-2.9492; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C21H16BIN3)] 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 0 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:-2.9753,-.9643,3.4095;-3.1153,-2.3311,3.1198;-2.1012,-2.9506,2.3735;-1.0115,-2.2314,1.9442;-1.8773,-.2655,2.9681;-3.7327,-.4317,3.9866;-3.9844,-2.8928,3.464;-2.1586,-4.0079,2.1116;-.201,-2.6547,1.3453;-1.7183,.8003,3.1497;-.8858,-.8841,2.2286;1.3406,-.6295,.7286;.4546,1.4213,1.79;2.1009,.5034,.3344;1.5768,1.7263,.9724;2.5778,-2.0015,-.6167;3.1353,.3426,-.5763;.1666,3.6284,2.3133;1.9845,3.0458,.8436;3.3732,-.9446,-1.0651;2.7527,-3.0154,-.9925;3.7408,1.1883,-.9132;1.2579,4.0191,1.5357;-.4128,4.3824,2.8572;2.8387,3.3247,.2208;4.1696,-1.1324,-1.7876;1.5312,5.074,1.4732;.2099,-.1225,1.6842;-.236,2.3629,2.4442;1.5861,-1.8594,.2625;-1.4476,-3.3103,-1.898;-2.1901,-.5788,-.7689;-2.0671,.7968,-.5729;-1.0728,1.5178,-1.2308;-.1954,.8588,-2.0897;-.3024,-.5164,-2.2911;-1.3001,-1.2276,-1.6246;-2.9621,-1.1403,-.2393;-2.7448,1.3028,.118;-.9691,2.5906,-1.0564;.5953,1.4138,-2.5988;.4002,-1.0298,-2.9492; 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "23_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 34 34 35 35 36 36 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 42 37 33 37 38 34 39 35 40 36 41 37 42 1.4041 1.3744 1.0911 1.4032 1.0905 1.3745 1.0908 1.093 1.3828 1.0928 1.3829 1.4412 1.4202 1.5647 1.338 1.4215 1.5666 1.3385 1.4757 1.3875 1.387 1.3967 1.0954 1.3329 1.3973 1.0934 1.3958 1.0955 1.3344 1.3979 1.0933 1.0915 1.0915 6.4034 2.1058 1.395 1.3947 1.0916 1.3933 1.092 1.3935 1.0918 1.394 1.092 1.3947 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 31 31 32 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 42 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 42 42 16 37 38 38 34 39 39 35 40 40 36 41 41 37 42 42 32 36 36 36 120.5535 121.0059 118.4405 117.8664 121.0443 121.0893 120.5373 121.1748 118.2859 123.8117 121.1744 115.0001 123.9725 121.1366 114.8849 118.7298 120.418 120.7105 107.3318 122.5656 130.031 107.2111 122.511 130.2149 110.5422 119.2679 130.1393 110.5626 119.3148 130.079 119.9543 123.6974 116.348 117.6011 121.7006 120.6951 119.8342 123.778 116.3877 117.6168 121.6849 120.6974 119.1955 119.8612 120.9432 119.1629 119.8819 120.955 127.5035 127.8762 104.3423 117.6157 33.3156 112.945 117.6677 119.2488 120.0959 120.6419 120.46 119.4088 120.1193 119.7116 120.0527 120.2221 120.4779 120.1974 119.3162 119.2709 120.1221 120.5973 119.6702 119.4972 120.8285 34.7778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 18 37 37 38 38 33 33 38 38 32 32 39 39 33 33 40 40 34 34 41 41 35 35 42 42 35 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 42 42 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 42 42 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 36 36 34 39 34 39 31 36 31 36 35 40 35 40 36 41 36 41 37 42 37 42 31 32 31 32 29 29 0.1524 -179.8498 -179.9574 0.0404 179.1651 0.1044 -0.7278 -179.7886 -0.076 -179.5478 179.9262 0.4544 -178.8363 -0.2595 0.6504 179.2273 0.5116 -175.1921 179.207 3.5032 -0.4338 175.257 -179.5751 -3.8844 1.4042 174.3815 -174.2137 -1.2364 0.9318 -176.7395 178.1389 0.4675 173.2751 -1.0082 -3.6506 -177.9338 -0.7761 175.7412 -0.2075 177.6307 -177.5919 0.2464 -173.5233 0.731 3.5879 177.8423 -0.2946 89.9982 -177.022 -86.7292 -0.472 -178.0084 176.8705 -0.6658 0.1498 179.5131 -176.9974 2.3659 -0.0127 -179.658 177.3417 -2.3035 179.9326 -0.1689 0.1098 -179.9917 0.4899 -179.3388 -0.4203 179.6823 -179.7903 0.3123 -179.7743 0.08 0.1051 179.9594 0.1193 -36.4956 -179.9974 143.3877 -0.1512 179.9962 179.4977 -0.3549 150.1516 -104.0434 0.4463 -178.303 179.1186 0.3693 178.686 -0.5788 0.0211 -179.2436 -0.0454 -178.7063 178.695 0.0341 -0.2326 -179.1611 178.426 -0.5025 0.1035 -178.773 179.0414 0.1648 -178.96 0.306 -0.0889 179.1771 62.9305 -115.931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00455 0.00738 0.00879 0.01077 0.01258 0.01366 0.01569 0.01595 0.01693 0.01719 0.01744 0.01785 0.01845 0.01866 0.01998 0.02103 0.02145 0.02192 0.02248 0.02322 0.02382 0.02473 0.02530 0.02593 0.02653 0.02709 0.02728 0.02743 0.02868 0.02901 0.02922 0.02962 0.03002 0.03047 0.03068 0.03133 0.03613 0.03815 0.10681 0.10700 0.10982 0.10984 0.11419 0.11489 0.11707 0.11925 0.11941 0.12089 0.12174 0.12516 0.12915 0.12949 0.13129 0.13312 0.13424 0.14225 0.14336 0.14939 0.15979 0.16348 0.17782 0.17847 0.18949 0.19158 0.19253 0.19419 0.19700 0.19944 0.20106 0.20929 0.21421 0.22095 0.22401 0.22625 0.23176 0.27027 0.27462 0.29265 0.29986 0.32573 0.33530 0.35131 0.35547 0.35988 0.36116 0.36154 0.36247 0.36390 0.36441 0.36509 0.36551 0.36643 0.36654 0.36720 0.36798 0.36855 0.36892 0.36990 0.40503 0.40818 0.42557 0.43353 0.43528 0.43772 0.44686 0.45610 0.46102 0.46476 0.46830 0.47504 0.49101 0.49291 0.52168 0.52432 0.52929 0.54659 0.57062 0.57348 0.79938 Angle between quadratic step and forces= 80.11 degrees. 1 2 0.00035630 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.65341 2.59718 2.06180 2.65172 2.06076 2.59735 2.06133 2.06556 2.61305 2.06501 2.61333 2.72351 2.68378 2.95694 2.52840 2.68629 2.96050 2.52934 2.78858 2.62198 2.62111 2.63931 2.06993 2.51887 2.64049 2.06623 2.63774 2.07011 2.52171 2.64172 2.06611 2.06273 2.06268 12.10076 3.97940 2.63611 2.63566 2.06285 2.63296 2.06367 2.63334 2.06321 2.63437 2.06349 2.63562 2.06178 2.10406 2.11195 2.06718 2.05716 2.11262 2.11341 2.10377 2.11490 2.06448 2.16092 2.11489 2.00713 2.16373 2.11423 2.00512 2.07223 2.10169 2.10680 1.87329 2.13917 2.26947 1.87119 2.13822 2.27268 1.92932 2.08162 2.27136 1.92968 2.08244 2.27031 2.09360 2.15893 2.03066 2.05253 2.12408 2.10653 2.09150 2.16033 2.03135 2.05280 2.12380 2.10657 2.08035 2.09197 2.11086 2.07978 2.09233 2.11106 2.22536 2.23186 1.82112 2.05278 0.58147 1.97126 2.05369 2.08128 2.09607 2.10560 2.10242 2.08408 2.09648 2.08936 2.09532 2.09827 2.10274 2.09784 2.08246 2.08167 2.09653 2.10482 2.08864 2.08562 2.10885 0.60699 0.00266 -3.13897 -3.14085 0.00071 3.12702 0.00182 -0.01270 -3.13790 -0.00133 -3.13370 3.14030 0.00793 -3.12128 -0.00453 0.01135 3.12811 0.00893 -3.05768 3.12775 0.06114 -0.00757 3.05881 -3.13418 -0.06779 0.02451 3.04353 -3.04060 -0.02158 0.01626 -3.08469 3.10911 0.00816 3.02422 -0.01760 -0.06371 -3.10553 -0.01355 3.06726 -0.00362 3.10024 -3.09956 0.00430 -3.02855 0.01276 0.06262 3.10393 -0.00514 1.57077 -3.08962 -1.51371 -0.00824 -3.10683 3.08697 -0.01162 0.00261 3.13309 -3.08919 0.04129 -0.00022 -3.13562 3.09520 -0.04020 3.14042 -0.00295 0.00192 -3.14145 0.00855 -3.13005 -0.00734 3.13605 -3.13793 0.00545 -3.13765 0.00140 0.00184 3.14088 0.00208 -0.63697 -3.14155 2.50259 -0.00264 3.14153 3.13283 -0.00619 2.62064 -1.81590 0.00779 -3.11197 3.12621 0.00644 3.11866 -0.01010 0.00037 -3.12839 -0.00079 -3.11901 3.11882 0.00060 -0.00406 -3.12695 3.11412 -0.00877 0.00181 -3.12018 3.12486 0.00288 -3.12344 0.00534 -0.00155 3.12723 1.09834 -2.02338 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00159 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00007 -0.00005 -0.00001 0.00002 0.00002 -0.00009 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00000 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00013 0.00000 -0.00010 0.00002 0.00014 0.00004 0.00015 -0.00016 -0.00003 -0.00027 -0.00014 -0.00001 -0.00003 0.00004 0.00002 0.00013 0.00002 0.00007 -0.00004 -0.00003 0.00004 0.00002 0.00006 -0.00006 -0.00002 -0.00014 -0.00003 -0.00006 0.00006 0.00001 -0.00017 -0.00009 -0.00027 -0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00006 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00018 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00004 -0.00000 0.00005 -0.00003 0.00003 -0.00002 -0.00002 -0.00008 -0.00008 0.00004 0.00010 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00159 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00007 -0.00005 -0.00001 0.00002 0.00002 -0.00009 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00000 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00013 0.00000 -0.00010 0.00002 0.00014 0.00004 0.00015 -0.00016 -0.00003 -0.00027 -0.00014 -0.00001 -0.00003 0.00004 0.00002 0.00013 0.00002 0.00007 -0.00004 -0.00003 0.00004 0.00002 0.00006 -0.00006 -0.00002 -0.00014 -0.00003 -0.00006 0.00006 0.00001 -0.00017 -0.00009 -0.00027 -0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00006 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00018 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00004 -0.00000 0.00005 -0.00003 0.00003 -0.00002 -0.00002 -0.00008 -0.00008 0.00004 0.00010 2.65340 2.59718 2.06180 2.65171 2.06076 2.59736 2.06133 2.06556 2.61304 2.06501 2.61333 2.72351 2.68379 2.95694 2.52840 2.68629 2.96050 2.52933 2.78857 2.62198 2.62112 2.63930 2.06993 2.51888 2.64050 2.06623 2.63775 2.07011 2.52169 2.64172 2.06611 2.06273 2.06268 12.09918 3.97939 2.63610 2.63567 2.06285 2.63299 2.06367 2.63334 2.06321 2.63438 2.06349 2.63562 2.06178 2.10405 2.11195 2.06718 2.05715 2.11263 2.11340 2.10378 2.11489 2.06448 2.16091 2.11489 2.00714 2.16370 2.11425 2.00513 2.07221 2.10177 2.10673 1.87330 2.13917 2.26947 1.87120 2.13821 2.27268 1.92932 2.08162 2.27136 1.92968 2.08244 2.27031 2.09361 2.15893 2.03065 2.05253 2.12408 2.10652 2.09149 2.16034 2.03136 2.05280 2.12379 2.10658 2.08036 2.09198 2.11085 2.07977 2.09233 2.11108 2.22543 2.23181 1.82111 2.05280 0.58148 1.97118 2.05369 2.08128 2.09608 2.10559 2.10243 2.08409 2.09647 2.08936 2.09531 2.09827 2.10273 2.09786 2.08245 2.08168 2.09656 2.10478 2.08862 2.08564 2.10885 0.60712 0.00264 -3.13899 -3.14087 0.00069 3.12700 0.00182 -0.01272 -3.13790 -0.00131 -3.13372 3.14032 0.00791 -3.12131 -0.00453 0.01136 3.12814 0.00891 -3.05781 3.12776 0.06104 -0.00755 3.05895 -3.13414 -0.06764 0.02435 3.04351 -3.04087 -0.02172 0.01625 -3.08472 3.10915 0.00818 3.02435 -0.01757 -0.06365 -3.10557 -0.01357 3.06730 -0.00360 3.10030 -3.09962 0.00428 -3.02869 0.01273 0.06257 3.10399 -0.00514 1.57059 -3.08971 -1.51398 -0.00824 -3.10688 3.08699 -0.01165 0.00261 3.13311 -3.08922 0.04129 -0.00021 -3.13561 3.09526 -0.04015 3.14041 -0.00296 0.00191 -3.14146 0.00857 -3.13003 -0.00734 3.13606 -3.13796 0.00543 -3.13768 0.00139 0.00182 3.14088 0.00210 -0.63695 -3.14153 2.50261 -0.00264 3.14151 3.13283 -0.00620 2.62046 -1.81593 0.00777 -3.11199 3.12622 0.00646 3.11869 -0.01007 0.00037 -3.12839 -0.00080 -3.11902 3.11880 0.00059 -0.00404 -3.12691 3.11413 -0.00874 0.00180 -3.12013 3.12484 0.00291 -3.12346 0.00532 -0.00163 3.12715 1.09839 -2.02328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001467 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.987547e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 31 32 32 32 33 33 34 34 35 35 36 36 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 42 37 33 37 38 34 39 35 40 36 41 37 42 1.4041 1.3744 1.0911 1.4032 1.0905 1.3745 1.0908 1.093 1.3828 1.0928 1.3829 1.4412 1.4202 1.5647 1.338 1.4215 1.5666 1.3385 1.4757 1.3875 1.387 1.3967 1.0954 1.3329 1.3973 1.0934 1.3958 1.0955 1.3344 1.3979 1.0933 1.0915 1.0915 6.4034 2.1058 1.395 1.3947 1.0916 1.3933 1.092 1.3935 1.0918 1.394 1.092 1.3947 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 13 13 18 12 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 31 31 32 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 29 29 29 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 42 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 13 18 42 42 16 37 38 38 34 39 39 35 40 40 36 41 41 37 42 42 32 36 36 36 120.5535 121.0059 118.4405 117.8664 121.0443 121.0893 120.5373 121.1748 118.2859 123.8117 121.1744 115.0001 123.9725 121.1366 114.8849 118.7298 120.418 120.7105 107.3318 122.5656 130.031 107.2111 122.511 130.2149 110.5422 119.2679 130.1393 110.5626 119.3148 130.079 119.9543 123.6974 116.348 117.6011 121.7006 120.6951 119.8342 123.778 116.3877 117.6168 121.6849 120.6974 119.1955 119.8612 120.9432 119.1629 119.8819 120.955 127.5035 127.8762 104.3423 117.6157 33.3156 112.945 117.6677 119.2488 120.0959 120.6419 120.46 119.4088 120.1193 119.7116 120.0527 120.2221 120.4779 120.1974 119.3162 119.2709 120.1221 120.5973 119.6702 119.4972 120.8285 34.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 5 5 28 28 30 30 14 14 30 30 14 28 28 28 29 29 15 15 29 29 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 21 14 14 22 22 24 24 29 29 23 23 24 24 15 15 25 25 13 18 37 37 38 38 33 33 38 38 32 32 39 39 33 33 40 40 34 34 41 41 35 35 42 42 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 14 14 14 14 28 28 28 28 30 30 15 15 15 15 28 28 28 28 29 29 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 20 20 20 20 23 23 23 23 29 29 29 29 23 23 23 23 42 42 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 42 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 12 13 15 17 15 17 11 13 11 13 16 16 14 19 14 19 11 12 11 12 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 12 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 36 36 34 39 34 39 31 36 31 36 35 40 35 40 36 41 36 41 37 42 37 42 31 32 31 32 29 0.1524 -179.8498 -179.9574 0.0404 179.1651 0.1044 -0.7278 -179.7886 -0.076 -179.5478 179.9262 0.4544 -178.8363 -0.2595 0.6504 179.2273 0.5116 -175.1921 179.207 3.5032 -0.4338 175.257 -179.5751 -3.8844 1.4042 174.3815 -174.2137 -1.2364 0.9318 -176.7395 178.1389 0.4675 173.2751 -1.0082 -3.6506 -177.9338 -0.7761 175.7412 -0.2075 177.6307 -177.5919 0.2464 -173.5233 0.731 3.5879 177.8423 -0.2946 89.9982 -177.022 -86.7292 -0.472 -178.0084 176.8705 -0.6658 0.1498 179.5131 -176.9974 2.3659 -0.0127 -179.658 177.3417 -2.3035 179.9326 -0.1689 0.1098 -179.9917 0.4899 -179.3388 -0.4203 179.6823 -179.7903 0.3123 -179.7743 0.08 0.1051 179.9594 0.1193 -36.4956 -179.9974 143.3877 -0.1512 179.9962 179.4977 -0.3549 150.1516 -104.0434 0.4463 -178.303 179.1186 0.3693 178.686 -0.5788 0.0211 -179.2436 -0.0454 -178.7063 178.695 0.0341 -0.2326 -179.1611 178.426 -0.5025 0.1035 -178.773 179.0414 0.1648 -178.96 0.306 -0.0889 179.1771 62.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 483 A 456 A 456 804 483 97 96 2508.9689362484 42 42 42 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 -0.0442241864 0.000000 1.404125 0.000000 2.404686 1.403229 0.000000 2.758497 2.412078 1.374461 0.000000 1.374371 2.412976 2.759254 2.379677 0.000000 1.091059 2.177225 3.407150 3.849105 2.123107 0.000000 2.177168 1.090507 2.176832 3.403710 3.404167 2.528533 0.000000 3.408099 2.177980 1.090807 2.121302 3.849498 4.333951 2.531006 0.000000 3.849054 3.427392 2.180804 1.093047 3.339413 4.938766 4.342775 2.500176 0.000000 2.182080 3.429005 3.849439 3.338261 1.092758 2.505202 4.344257 4.938669 4.182672 0.000000 2.401441 2.803344 2.401836 1.382767 1.382916 3.376379 3.893847 3.375237 2.093875 2.092459 0.000000 5.091739 5.335529 4.465336 3.094484 3.937263 6.032524 6.399950 5.056740 2.618766 4.154769 2.696562 0.000000 4.480882 5.347258 5.097696 3.938995 3.109794 5.078584 6.412327 6.033993 4.152260 2.637381 2.702572 2.473302 0.000000 6.113797 6.557573 5.809149 4.444951 4.832549 6.945792 7.639295 6.453986 4.036564 4.753973 3.799163 1.420195 2.381558 0.000000 5.822409 6.564273 6.112677 4.827774 4.458753 6.475544 7.646592 6.937788 4.742663 4.056515 3.802187 2.380182 1.421523 1.475654 0.000000 6.937083 6.817754 5.633462 4.415208 5.975965 7.967261 7.778727 5.822640 3.463767 6.363321 4.619644 2.285413 4.692103 2.721449 4.174240 0.000000 7.411743 7.738191 6.853301 5.493086 6.169131 8.281830 8.802315 7.360503 4.879198 6.135919 5.053852 2.422566 3.734862 1.387492 2.596626 2.409768 0.000000 5.671523 6.851039 6.959163 5.988463 4.446172 5.872676 7.815367 7.985043 6.367834 3.500066 4.634344 4.692457 2.286498 4.174176 2.721103 6.789313 5.287715 0.000000 6.874943 7.752448 7.415608 6.167386 5.512852 7.393086 8.818204 8.278218 6.125667 4.906220 5.059750 3.733082 2.423901 2.595576 1.387030 5.287722 3.263152 2.409206 0.000000 7.766994 7.844532 6.768887 5.471494 6.655485 8.733660 8.856741 7.076463 4.637783 6.836109 5.384380 2.729202 4.718865 2.382022 3.809595 1.396664 1.397290 6.527557 4.636335 0.000000 7.509672 7.198163 5.907261 4.838207 6.684709 8.574856 8.078624 5.894244 3.784162 7.190761 5.306340 3.263298 5.719104 3.816689 5.265742 1.095361 3.405192 7.858543 6.379646 2.162920 0.000000 8.272033 8.698188 7.878039 6.514914 6.981503 9.082206 9.772111 8.423435 5.950414 6.816138 5.964218 3.429512 4.261587 2.171418 2.920347 3.408146 1.093400 5.398147 3.101868 2.169731 4.318995 0.000000 6.801908 7.871443 7.782220 6.662310 5.498999 7.121975 8.886726 8.742882 6.834048 4.671568 5.396016 4.718880 2.731041 3.809777 2.382378 6.528612 4.637051 1.395833 1.397935 5.989796 7.623036 4.491734 0.000000 5.954694 7.241741 7.540369 6.703306 4.874367 5.955826 8.127210 8.602382 7.200756 3.823752 5.324872 5.720494 3.264852 5.265965 3.816461 7.859122 6.379528 1.095453 3.404145 7.622066 8.920098 6.455334 2.160964 0.000000 7.897266 8.708797 8.271484 6.976038 6.532836 8.454312 9.784179 9.072851 6.801295 5.976410 5.968045 4.258913 3.430665 2.918458 2.170785 5.397976 3.101078 3.407527 1.093338 4.490743 6.455740 2.581491 2.170285 4.317640 0.000000 8.836746 8.865096 7.742411 6.479050 7.741633 9.812185 9.857274 7.969906 5.588790 7.923320 6.461344 3.819410 5.755147 3.384944 4.744763 2.158767 2.170803 7.450270 5.399548 1.091549 2.487074 2.516707 6.786747 8.543143 5.066597 0.000000 7.779447 8.895917 8.854382 7.749632 6.508687 8.021144 9.892156 9.823670 7.921468 5.624483 6.473920 5.755066 3.821226 4.744714 3.385214 7.451561 5.400009 2.158220 2.171488 6.786755 8.544598 5.067148 1.091523 2.484627 2.517539 7.490836 0.000000 3.719035 4.242203 3.716867 2.450951 2.454651 4.576144 5.332396 4.570508 2.587619 2.591744 1.441220 1.564745 1.566628 2.406119 2.406856 3.798892 3.726082 3.803518 3.727430 4.270929 4.690362 4.575146 4.274700 4.696535 4.575501 5.362100 5.365988 0.000000 4.416557 5.548004 5.631822 4.686066 3.142712 4.734491 6.535455 6.662929 5.136628 2.266405 3.318367 3.792512 1.338471 3.656562 2.420218 6.027821 4.956903 1.334433 2.821160 6.023419 7.047668 5.335480 2.408369 2.068842 3.914416 7.038068 3.378787 2.636962 0.000000 5.613474 5.521769 4.386766 3.116713 4.674992 6.648067 6.507494 4.696626 2.235741 5.131117 3.305620 1.337973 3.791628 2.419242 3.655345 1.332929 2.819947 6.027983 4.955547 2.406883 2.067005 3.913274 6.023742 7.048947 5.333460 3.377290 7.038514 2.632831 5.089939 0.000000 6.000620 5.377620 4.336236 4.014608 5.756280 6.938099 5.946467 4.131531 3.535978 6.515363 4.819902 4.675498 6.293528 5.667471 6.538719 4.422552 6.007795 8.275685 7.726401 5.434203 4.306965 6.937434 8.534127 9.102802 8.178409 6.025750 9.515036 5.073660 7.246286 3.997083 0.000000 4.268958 4.364438 3.938028 3.388394 3.763111 5.001587 5.146903 4.478533 3.568699 4.180900 3.283183 3.835476 4.188435 4.560864 4.747168 4.977980 5.407954 5.723161 5.759003 5.583197 5.515310 6.190321 6.192022 6.396950 6.442561 6.464583 7.129508 3.462064 4.774549 4.118665 3.047524 0.000000 4.448122 4.951613 4.767139 4.076786 3.701740 5.007231 5.795263 5.504601 4.367418 3.738884 3.474031 3.916640 3.511674 4.275661 4.065649 5.422828 5.222124 4.619187 4.845607 5.733340 6.159479 5.831020 5.087700 5.230517 5.575567 6.640296 5.952173 3.335240 3.861108 4.593324 4.359856 1.394970 0.000000 5.595829 6.157447 5.832345 4.913429 4.632317 6.172290 7.069067 6.548697 4.980617 4.485601 4.215670 3.778237 3.386407 3.681285 3.452287 5.107841 4.417904 4.307125 3.998203 5.085116 5.936487 4.835385 4.397994 5.035211 4.546681 5.900600 5.170978 3.582350 3.862683 4.550339 4.888456 2.420292 1.393303 0.000000 6.425960 6.770562 6.169651 5.146656 5.447376 7.148380 7.698967 6.722421 4.913639 5.456532 4.707652 3.537953 3.973747 3.357890 3.642744 4.247539 3.694586 5.214169 4.259014 4.127566 4.990449 4.121447 5.024206 6.077369 4.541427 4.807228 5.782959 3.920333 4.777023 4.011863 4.357403 2.791143 2.409930 1.393503 0.000000 6.311984 6.362601 5.560521 4.624007 5.495599 7.154218 7.233526 5.917747 4.219647 5.774084 4.571953 3.439589 4.580705 3.702578 4.383133 3.647555 3.936504 6.212850 5.267462 3.898270 4.155119 4.599205 6.135943 7.107401 5.561541 4.542295 6.984600 4.027403 5.542345 3.448294 3.044978 2.425748 2.791158 2.419881 1.394047 0.000000 5.312054 5.198297 4.426730 3.718547 4.727752 6.167395 5.989308 4.735724 3.473483 5.203955 3.890619 3.587291 4.664244 4.289628 4.873074 4.080817 4.820470 6.421741 5.928162 4.715172 4.474520 5.635056 6.637681 7.235030 6.423316 5.473017 7.571178 3.801240 5.529842 3.505794 2.105807 1.394730 2.406754 2.782815 2.406216 1.394712 0.000000 3.653086 3.567242 3.293224 3.124632 3.497084 4.353673 4.222617 3.794211 3.525355 4.098593 3.235305 4.439671 4.727977 5.353965 5.503398 5.619122 6.284137 6.248588 6.570048 6.391878 6.061558 7.127833 6.897732 6.825485 7.334693 7.297868 7.857497 3.846742 5.187033 4.631945 3.123134 1.091614 2.159801 3.408545 3.882678 3.416517 2.165374 0.000000 4.003377 4.727926 4.857256 4.339362 3.366769 4.353231 5.507702 5.702813 4.861955 3.240004 3.562680 4.560308 3.611868 4.915952 4.425515 6.307743 5.998242 4.324782 5.092249 6.624194 7.078284 6.568072 5.040813 4.735539 5.939208 7.574295 5.860276 3.635157 3.581772 5.364362 5.198808 2.152804 1.092045 2.158910 3.401503 3.883016 3.395038 2.478610 0.000000 6.050306 6.802179 6.614455 5.679555 5.017788 6.496379 7.719614 7.415664 5.819887 4.632219 4.782396 4.346259 3.390565 3.964344 3.368164 5.819059 4.704286 3.704218 3.541365 5.599447 6.729302 4.916375 3.703910 4.340041 4.082857 6.387654 4.337905 4.032534 3.583746 5.298204 5.979855 3.408649 2.158000 1.091803 2.159980 3.409201 3.874411 4.308043 2.488066 0.000000 7.382722 7.777885 7.144484 6.042221 6.318547 8.093524 8.733684 7.692043 5.722099 6.226915 5.547777 3.975215 4.391070 3.420444 3.716827 4.418495 3.418979 5.405287 4.055120 3.953595 5.181899 3.575807 4.931627 6.292637 4.078575 4.462821 5.554656 4.566443 5.198460 4.458963 5.194425 3.883021 3.401956 2.159841 1.091950 2.150902 3.393888 4.974508 4.306899 2.492309 0.000000 7.199420 7.133398 6.186976 5.232836 6.386358 8.095937 7.989004 6.405409 4.630841 6.710725 5.337134 3.817244 5.335830 4.003161 4.935600 3.335726 3.872322 7.031878 5.788489 3.520795 3.647732 4.497264 6.807464 7.979174 5.912471 3.945763 7.621881 4.725221 6.403447 3.522781 3.117756 3.415683 3.882089 3.407778 2.158779 1.091045 2.164414 4.319797 4.973838 4.308728 2.476248 0.000000 C21H16BIN3(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 0 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:.1902,4.228,.3036;-1.1155,4.1933,.8188;-1.5621,2.9937,1.3937;-.7389,1.8942,1.4435;.9946,3.1153,.3633;.5899,5.1342,-.154;-1.7615,5.0707,.7734;-2.569,2.9045,1.8036;-1.0373,.9294,1.8616;2.0129,3.076,-.0312;.5432,1.936,.9272;.9586,-.692,1.366;2.7706,.5651,.2464;2.0165,-1.5652,.998;3.1007,-.8146,.3357;-.2783,-2.4358,2.1737;1.8889,-2.9253,1.2408;4.7105,1.0129,-.878;4.2925,-1.2647,-.213;.707,-3.3679,1.8404;-1.2101,-2.7692,2.6432;2.6751,-3.6341,.9666;5.1168,-.3218,-.834;5.3462,1.7603,-1.3651;4.5823,-2.3181,-.1713;.547,-4.4268,2.0514;6.0669,-.6161,-1.2837;1.3558,.7461,.8945;3.5663,1.4577,-.3549;-.1635,-1.1267,1.9509;-3.3991,-.54,-.3214;-.9413,.6284,-1.6931;.3264,.6059,-2.2748;1.0202,-.5947,-2.4105;.4429,-1.7806,-1.9606;-.8207,-1.773,-1.3719;-1.504,-.5644,-1.2393;-1.4735,1.5743,-1.5767;.7812,1.542,-2.6056;2.0207,-.6017,-2.8475;.9852,-2.7241,-2.0505;-1.2587,-2.7019,-1.0036; 0.2437370 0.1389525 0.1128681 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= 481 481 481 481 481 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1295.72374109860 -1295.72374110 1 0.7904 1.100630156305e+03 -7.960875262488e+03 3.055596653023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385714 LenY= 1572151942 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. 0.7904 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12622 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.94D-14 1.00D-09 XBig12= 4.97D+02 1.14D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.94D-14 1.00D-09 XBig12= 7.06D+01 1.89D+00. 126 vectors produced by pass 2 Test12= 6.94D-14 1.00D-09 XBig12= 2.02D+00 1.81D-01. 126 vectors produced by pass 3 Test12= 6.94D-14 1.00D-09 XBig12= 5.22D-02 2.73D-02. 126 vectors produced by pass 4 Test12= 6.94D-14 1.00D-09 XBig12= 6.86D-04 2.68D-03. 126 vectors produced by pass 5 Test12= 6.94D-14 1.00D-09 XBig12= 7.35D-06 2.20D-04. 126 vectors produced by pass 6 Test12= 6.94D-14 1.00D-09 XBig12= 7.15D-08 2.08D-05. 100 vectors produced by pass 7 Test12= 6.94D-14 1.00D-09 XBig12= 6.04D-10 2.17D-06. 31 vectors produced by pass 8 Test12= 6.94D-14 1.00D-09 XBig12= 5.01D-12 1.62D-07. 3 vectors produced by pass 9 Test12= 6.94D-14 1.00D-09 XBig12= 5.47D-14 1.98D-08. 2 vectors produced by pass 10 Test12= 6.94D-14 1.00D-09 XBig12= 7.02D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1018 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.773 -83.980 411.082 -71.716 -23.013 171.107 395.178 -48.131 423.724 -88.983 -33.410 219.316 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 13 13 13 13 1 1 1 1 1 -0.04061 0.06358 -0.04058 0.05038 0.05012 0.00176 -0.00521 0.00175 -0.00413 -0.00412 -0.05436 -0.02638 -0.02587 0.00751 0.00705 -0.00985 -0.00907 -0.00962 -0.00883 0.01167 0.00038 0.00036 0.01152 0.00037 0.00035 -0.00097 -0.00096 0.04203 0.01288 0.01329 0.00000 0.00137 0.00065 0.00078 -0.00035 0.00043 -0.00016 -0.00003 0.00005 -0.00004 0.00003 -0.00004 -45.64922 71.48016 -45.61768 56.63162 56.34522 7.86297 -23.28781 7.82667 -18.48184 -18.41072 -17.56542 -29.65612 -29.08134 8.44586 7.92065 -11.06850 -10.19840 -10.81585 -9.93030 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4313 18.5606 25.3663 36.1327 55.7137 82.6950 87.6348 95.2669 109.4831 130.6050 141.8447 173.5212 183.6917 204.8491 226.7993 275.9333 279.5232 300.3887 307.6487 361.3372 417.1534 417.9722 434.3543 435.9983 460.3480 470.6810 472.9414 502.1153 601.7125 614.6018 617.5349 627.4585 636.7201 657.7599 672.6174 676.1976 693.2387 708.1174 713.2806 760.6124 763.0531 786.0782 803.7807 810.8902 819.0039 859.1558 862.5735 887.0871 932.1855 936.9119 940.6175 950.4461 973.0816 977.7154 989.9471 1005.7552 1010.3658 1015.4756 1015.8837 1022.5640 1031.7313 1032.4688 1034.4360 1054.8388 1059.2698 1084.7251 1085.6220 1097.8052 1105.2724 1112.1020 1117.6157 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Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C21H16BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:-2.9753,-.9643,3.4095;-3.1153,-2.3311,3.1198;-2.1012,-2.9506,2.3735;-1.0115,-2.2314,1.9442;-1.8773,-.2655,2.9681;-3.7327,-.4317,3.9866;-3.9844,-2.8928,3.464;-2.1586,-4.0079,2.1116;-.201,-2.6547,1.3453;-1.7183,.8003,3.1497;-.8858,-.8841,2.2286;1.3406,-.6295,.7286;.4546,1.4213,1.79;2.1009,.5034,.3344;1.5768,1.7263,.9724;2.5778,-2.0015,-.6167;3.1353,.3426,-.5763;.1666,3.6284,2.3133;1.9845,3.0458,.8436;3.3732,-.9446,-1.0651;2.7527,-3.0154,-.9925;3.7408,1.1883,-.9132;1.2579,4.0191,1.5357;-.4128,4.3824,2.8572;2.8387,3.3247,.2208;4.1696,-1.1324,-1.7876;1.5312,5.074,1.4732;.2099,-.1225,1.6842;-.236,2.3629,2.4442;1.5861,-1.8594,.2625;-1.4476,-3.3103,-1.898;-2.1901,-.5788,-.7689;-2.0671,.7968,-.5729;-1.0728,1.5178,-1.2308;-.1954,.8588,-2.0897;-.3024,-.5164,-2.2911;-1.3001,-1.2276,-1.6246;-2.9621,-1.1403,-.2393;-2.7448,1.3028,.118;-.9691,2.5906,-1.0564;.5953,1.4138,-2.5988;.4002,-1.0298,-2.9492; chk=23_PhI_a.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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "23_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1199 A 1049 A 1049 1656 1199 97 96 2508.9689362484 42 42 42 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 -0.0442241864 0.000000 1.404125 0.000000 2.404686 1.403229 0.000000 2.758497 2.412078 1.374461 0.000000 1.374371 2.412976 2.759254 2.379677 0.000000 1.091059 2.177225 3.407150 3.849105 2.123107 0.000000 2.177168 1.090507 2.176832 3.403710 3.404167 2.528533 0.000000 3.408099 2.177980 1.090807 2.121302 3.849498 4.333951 2.531006 0.000000 3.849054 3.427392 2.180804 1.093047 3.339413 4.938766 4.342775 2.500176 0.000000 2.182080 3.429005 3.849439 3.338261 1.092758 2.505202 4.344257 4.938669 4.182672 0.000000 2.401441 2.803344 2.401836 1.382767 1.382916 3.376379 3.893847 3.375237 2.093875 2.092459 0.000000 5.091739 5.335529 4.465336 3.094484 3.937263 6.032524 6.399950 5.056740 2.618766 4.154769 2.696562 0.000000 4.480882 5.347258 5.097696 3.938995 3.109794 5.078584 6.412327 6.033993 4.152260 2.637381 2.702572 2.473302 0.000000 6.113797 6.557573 5.809149 4.444951 4.832549 6.945792 7.639295 6.453986 4.036564 4.753973 3.799163 1.420195 2.381558 0.000000 5.822409 6.564273 6.112677 4.827774 4.458753 6.475544 7.646592 6.937788 4.742663 4.056515 3.802187 2.380182 1.421523 1.475654 0.000000 6.937083 6.817754 5.633462 4.415208 5.975965 7.967261 7.778727 5.822640 3.463767 6.363321 4.619644 2.285413 4.692103 2.721449 4.174240 0.000000 7.411743 7.738191 6.853301 5.493086 6.169131 8.281830 8.802315 7.360503 4.879198 6.135919 5.053852 2.422566 3.734862 1.387492 2.596626 2.409768 0.000000 5.671523 6.851039 6.959163 5.988463 4.446172 5.872676 7.815367 7.985043 6.367834 3.500066 4.634344 4.692457 2.286498 4.174176 2.721103 6.789313 5.287715 0.000000 6.874943 7.752448 7.415608 6.167386 5.512852 7.393086 8.818204 8.278218 6.125667 4.906220 5.059750 3.733082 2.423901 2.595576 1.387030 5.287722 3.263152 2.409206 0.000000 7.766994 7.844532 6.768887 5.471494 6.655485 8.733660 8.856741 7.076463 4.637783 6.836109 5.384380 2.729202 4.718865 2.382022 3.809595 1.396664 1.397290 6.527557 4.636335 0.000000 7.509672 7.198163 5.907261 4.838207 6.684709 8.574856 8.078624 5.894244 3.784162 7.190761 5.306340 3.263298 5.719104 3.816689 5.265742 1.095361 3.405192 7.858543 6.379646 2.162920 0.000000 8.272033 8.698188 7.878039 6.514914 6.981503 9.082206 9.772111 8.423435 5.950414 6.816138 5.964218 3.429512 4.261587 2.171418 2.920347 3.408146 1.093400 5.398147 3.101868 2.169731 4.318995 0.000000 6.801908 7.871443 7.782220 6.662310 5.498999 7.121975 8.886726 8.742882 6.834048 4.671568 5.396016 4.718880 2.731041 3.809777 2.382378 6.528612 4.637051 1.395833 1.397935 5.989796 7.623036 4.491734 0.000000 5.954694 7.241741 7.540369 6.703306 4.874367 5.955826 8.127210 8.602382 7.200756 3.823752 5.324872 5.720494 3.264852 5.265965 3.816461 7.859122 6.379528 1.095453 3.404145 7.622066 8.920098 6.455334 2.160964 0.000000 7.897266 8.708797 8.271484 6.976038 6.532836 8.454312 9.784179 9.072851 6.801295 5.976410 5.968045 4.258913 3.430665 2.918458 2.170785 5.397976 3.101078 3.407527 1.093338 4.490743 6.455740 2.581491 2.170285 4.317640 0.000000 8.836746 8.865096 7.742411 6.479050 7.741633 9.812185 9.857274 7.969906 5.588790 7.923320 6.461344 3.819410 5.755147 3.384944 4.744763 2.158767 2.170803 7.450270 5.399548 1.091549 2.487074 2.516707 6.786747 8.543143 5.066597 0.000000 7.779447 8.895917 8.854382 7.749632 6.508687 8.021144 9.892156 9.823670 7.921468 5.624483 6.473920 5.755066 3.821226 4.744714 3.385214 7.451561 5.400009 2.158220 2.171488 6.786755 8.544598 5.067148 1.091523 2.484627 2.517539 7.490836 0.000000 3.719035 4.242203 3.716867 2.450951 2.454651 4.576144 5.332396 4.570508 2.587619 2.591744 1.441220 1.564745 1.566628 2.406119 2.406856 3.798892 3.726082 3.803518 3.727430 4.270929 4.690362 4.575146 4.274700 4.696535 4.575501 5.362100 5.365988 0.000000 4.416557 5.548004 5.631822 4.686066 3.142712 4.734491 6.535455 6.662929 5.136628 2.266405 3.318367 3.792512 1.338471 3.656562 2.420218 6.027821 4.956903 1.334433 2.821160 6.023419 7.047668 5.335480 2.408369 2.068842 3.914416 7.038068 3.378787 2.636962 0.000000 5.613474 5.521769 4.386766 3.116713 4.674992 6.648067 6.507494 4.696626 2.235741 5.131117 3.305620 1.337973 3.791628 2.419242 3.655345 1.332929 2.819947 6.027983 4.955547 2.406883 2.067005 3.913274 6.023742 7.048947 5.333460 3.377290 7.038514 2.632831 5.089939 0.000000 6.000620 5.377620 4.336236 4.014608 5.756280 6.938099 5.946467 4.131531 3.535978 6.515363 4.819902 4.675498 6.293528 5.667471 6.538719 4.422552 6.007795 8.275685 7.726401 5.434203 4.306965 6.937434 8.534127 9.102802 8.178409 6.025750 9.515036 5.073660 7.246286 3.997083 0.000000 4.268958 4.364438 3.938028 3.388394 3.763111 5.001587 5.146903 4.478533 3.568699 4.180900 3.283183 3.835476 4.188435 4.560864 4.747168 4.977980 5.407954 5.723161 5.759003 5.583197 5.515310 6.190321 6.192022 6.396950 6.442561 6.464583 7.129508 3.462064 4.774549 4.118665 3.047524 0.000000 4.448122 4.951613 4.767139 4.076786 3.701740 5.007231 5.795263 5.504601 4.367418 3.738884 3.474031 3.916640 3.511674 4.275661 4.065649 5.422828 5.222124 4.619187 4.845607 5.733340 6.159479 5.831020 5.087700 5.230517 5.575567 6.640296 5.952173 3.335240 3.861108 4.593324 4.359856 1.394970 0.000000 5.595829 6.157447 5.832345 4.913429 4.632317 6.172290 7.069067 6.548697 4.980617 4.485601 4.215670 3.778237 3.386407 3.681285 3.452287 5.107841 4.417904 4.307125 3.998203 5.085116 5.936487 4.835385 4.397994 5.035211 4.546681 5.900600 5.170978 3.582350 3.862683 4.550339 4.888456 2.420292 1.393303 0.000000 6.425960 6.770562 6.169651 5.146656 5.447376 7.148380 7.698967 6.722421 4.913639 5.456532 4.707652 3.537953 3.973747 3.357890 3.642744 4.247539 3.694586 5.214169 4.259014 4.127566 4.990449 4.121447 5.024206 6.077369 4.541427 4.807228 5.782959 3.920333 4.777023 4.011863 4.357403 2.791143 2.409930 1.393503 0.000000 6.311984 6.362601 5.560521 4.624007 5.495599 7.154218 7.233526 5.917747 4.219647 5.774084 4.571953 3.439589 4.580705 3.702578 4.383133 3.647555 3.936504 6.212850 5.267462 3.898270 4.155119 4.599205 6.135943 7.107401 5.561541 4.542295 6.984600 4.027403 5.542345 3.448294 3.044978 2.425748 2.791158 2.419881 1.394047 0.000000 5.312054 5.198297 4.426730 3.718547 4.727752 6.167395 5.989308 4.735724 3.473483 5.203955 3.890619 3.587291 4.664244 4.289628 4.873074 4.080817 4.820470 6.421741 5.928162 4.715172 4.474520 5.635056 6.637681 7.235030 6.423316 5.473017 7.571178 3.801240 5.529842 3.505794 2.105807 1.394730 2.406754 2.782815 2.406216 1.394712 0.000000 3.653086 3.567242 3.293224 3.124632 3.497084 4.353673 4.222617 3.794211 3.525355 4.098593 3.235305 4.439671 4.727977 5.353965 5.503398 5.619122 6.284137 6.248588 6.570048 6.391878 6.061558 7.127833 6.897732 6.825485 7.334693 7.297868 7.857497 3.846742 5.187033 4.631945 3.123134 1.091614 2.159801 3.408545 3.882678 3.416517 2.165374 0.000000 4.003377 4.727926 4.857256 4.339362 3.366769 4.353231 5.507702 5.702813 4.861955 3.240004 3.562680 4.560308 3.611868 4.915952 4.425515 6.307743 5.998242 4.324782 5.092249 6.624194 7.078284 6.568072 5.040813 4.735539 5.939208 7.574295 5.860276 3.635157 3.581772 5.364362 5.198808 2.152804 1.092045 2.158910 3.401503 3.883016 3.395038 2.478610 0.000000 6.050306 6.802179 6.614455 5.679555 5.017788 6.496379 7.719614 7.415664 5.819887 4.632219 4.782396 4.346259 3.390565 3.964344 3.368164 5.819059 4.704286 3.704218 3.541365 5.599447 6.729302 4.916375 3.703910 4.340041 4.082857 6.387654 4.337905 4.032534 3.583746 5.298204 5.979855 3.408649 2.158000 1.091803 2.159980 3.409201 3.874411 4.308043 2.488066 0.000000 7.382722 7.777885 7.144484 6.042221 6.318547 8.093524 8.733684 7.692043 5.722099 6.226915 5.547777 3.975215 4.391070 3.420444 3.716827 4.418495 3.418979 5.405287 4.055120 3.953595 5.181899 3.575807 4.931627 6.292637 4.078575 4.462821 5.554656 4.566443 5.198460 4.458963 5.194425 3.883021 3.401956 2.159841 1.091950 2.150902 3.393888 4.974508 4.306899 2.492309 0.000000 7.199420 7.133398 6.186976 5.232836 6.386358 8.095937 7.989004 6.405409 4.630841 6.710725 5.337134 3.817244 5.335830 4.003161 4.935600 3.335726 3.872322 7.031878 5.788489 3.520795 3.647732 4.497264 6.807464 7.979174 5.912471 3.945763 7.621881 4.725221 6.403447 3.522781 3.117756 3.415683 3.882089 3.407778 2.158779 1.091045 2.164414 4.319797 4.973838 4.308728 2.476248 0.000000 C21H16BIN3(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 0 431.9602699999998 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;34,33,35,32,36,37,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2IC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;;;s32;s33;s34;s35;s31s32s36;s32;s33;s34;s35;s36;/rC:.1902,4.228,.3036;-1.1155,4.1933,.8188;-1.5621,2.9937,1.3937;-.7389,1.8942,1.4435;.9946,3.1153,.3633;.5899,5.1342,-.154;-1.7615,5.0707,.7734;-2.569,2.9045,1.8036;-1.0373,.9294,1.8616;2.0129,3.076,-.0312;.5432,1.936,.9272;.9586,-.692,1.366;2.7706,.5651,.2464;2.0165,-1.5652,.998;3.1007,-.8146,.3357;-.2783,-2.4358,2.1737;1.8889,-2.9253,1.2408;4.7105,1.0129,-.878;4.2925,-1.2647,-.213;.707,-3.3679,1.8404;-1.2101,-2.7692,2.6432;2.6751,-3.6341,.9666;5.1168,-.3218,-.834;5.3462,1.7603,-1.3651;4.5823,-2.3181,-.1713;.547,-4.4268,2.0514;6.0669,-.6161,-1.2837;1.3558,.7461,.8945;3.5663,1.4577,-.3549;-.1635,-1.1267,1.9509;-3.3991,-.54,-.3214;-.9413,.6284,-1.6931;.3264,.6059,-2.2748;1.0202,-.5947,-2.4105;.4429,-1.7806,-1.9606;-.8207,-1.773,-1.3719;-1.504,-.5644,-1.2393;-1.4735,1.5743,-1.5767;.7812,1.542,-2.6056;2.0207,-.6017,-2.8475;.9852,-2.7241,-2.0505;-1.2587,-2.7019,-1.0036; 0.2437370 0.1389525 0.1128681 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= 1188 1188 1188 1188 1188 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1296.27909368636 -1296.52867435056 -0.249580664200 -1296.78595588271 -0.257281532151 -1296.78630003680 -0.000344154083 -1296.78637658057 -0.000076543772 -1296.78640013346 -0.000023552898 -1296.78640144607 -0.000001312605 -1296.78640172386 -0.000000277788 -1296.78640182312 -0.000000099262 -1296.78640187907 -0.000000055953 -1296.78640192135 -0.000000042275 -1296.78640193570 -0.000000014355 -1296.78640193917 -0.000000003470 -1296.78640194019 -0.000000001016 -1296.78640194049 -0.000000000298 -1296.78640194067 -0.000000000179 -1296.78640194070 -0.000000000035 -1296.78640194 17 0.7891 1.107095527461e+03 -7.969524753145e+03 3.056718111680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569963430 LenY= 1568524630 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. 0.7891 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B N N I C C C C C C H H H H H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 127 13 13 13 13 13 13 1 1 1 1 1 -0.02132 0.02282 -0.02130 0.01756 0.01752 0.00167 -0.00512 0.00167 -0.00407 -0.00403 -0.03422 -0.01785 -0.01777 0.00142 0.00115 -0.00525 -0.00475 -0.00513 -0.00463 0.00422 0.00037 0.00035 0.00415 0.00036 0.00034 -0.00096 -0.00095 0.01131 0.00384 0.00395 0.00000 0.00053 0.00050 0.00040 -0.00016 0.00010 -0.00013 -0.00006 0.00003 -0.00004 0.00002 -0.00004 -23.96768 25.65439 -23.94445 19.74469 19.69291 7.47721 -22.90089 7.46677 -18.20173 -18.00247 -11.05504 -20.06614 -19.97833 1.60118 1.29533 -5.89882 -5.34075 -5.77199 -5.20420 4.74271 1.66118 1.57082 4.66448 1.60915 1.49881 -4.30000 -4.24765 16.22519 1.24097 1.27604 0.00087 0.59387 0.55806 0.45041 -0.18456 0.11436 -0.14096 -0.24921 0.13227 -0.19613 0.09749 -0.17293 -8.55226 9.15412 -8.54398 7.04540 7.02692 2.66806 -8.17161 2.66433 -6.49483 -6.42373 -3.94471 -7.16010 -7.12877 0.57134 0.46221 -2.10485 -1.90571 -2.05959 -1.85699 1.69232 0.59275 0.56051 1.66440 0.57418 0.53481 -1.53435 -1.51567 5.78955 0.44281 0.45532 0.00031 0.21191 0.19913 0.16072 -0.06586 0.04081 -0.05030 -0.08892 0.04720 -0.06998 0.03479 -0.06171 -7.99476 8.55738 -7.98701 6.58612 6.56885 2.49413 -7.63892 2.49065 -6.07144 -6.00498 -3.68756 -6.69334 -6.66405 0.53410 0.43207 -1.96763 -1.78148 -1.92533 -1.73594 1.58200 0.55411 0.52397 1.55590 0.53675 0.49995 -1.43433 -1.41686 5.41214 0.41394 0.42564 0.00029 0.19809 0.18615 0.15024 -0.06156 0.03815 -0.04702 -0.08313 0.04412 -0.06542 0.03252 -0.05768 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 0.047373 -0.125365 0.037307 -0.100916 -0.089466 0.004529 -0.005020 -0.002685 -0.011155 0.014735 0.018854 0.007335 0.005767 -0.015009 -0.009604 0.005713 0.006080 0.007373 0.006893 -0.019379 -0.001143 -0.000808 -0.010193 0.001418 0.001671 -0.004211 0.003957 -0.053628 -0.018816 -0.030892 0.000796 -0.000031 -0.002157 -0.002745 -0.000740 -0.001221 0.000543 -0.000594 -0.002007 -0.000856 -0.000878 -0.000348 0.045496 -0.136357 0.055443 -0.110372 -0.110913 -0.000177 0.009350 0.006627 0.011314 -0.013813 0.030502 0.005503 0.006363 -0.027775 -0.029507 0.019204 0.016412 0.013489 0.011750 -0.031853 0.002609 0.002167 -0.034117 -0.000290 -0.000821 0.004917 -0.004332 -0.092694 -0.054432 -0.056139 -0.000370 -0.004211 -0.000815 -0.001661 0.001114 -0.000614 0.000534 -0.001166 -0.001438 -0.000889 0.000587 0.000753 -0.092869 0.261722 -0.092750 0.211288 0.200379 -0.004352 -0.004329 -0.003942 -0.000158 -0.000922 -0.049356 -0.012838 -0.012130 0.042784 0.039112 -0.024917 -0.022492 -0.020862 -0.018643 0.051232 -0.001466 -0.001359 0.044309 -0.001127 -0.000850 -0.000705 0.000375 0.146322 0.073248 0.087032 -0.000426 0.004243 0.002972 0.004406 -0.000374 0.001835 -0.001078 0.001760 0.003445 0.001744 0.000291 -0.000405 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 -0.026187 0.053507 -0.022629 0.044757 0.047180 -0.005072 -0.021692 -0.002923 0.009664 0.000912 -0.006865 -0.000417 0.001971 0.003525 0.003563 -0.002673 -0.000977 -0.005935 -0.003650 0.005656 -0.000125 0.000730 0.007178 -0.001310 -0.000616 0.001733 -0.002139 0.026811 0.015943 0.011846 0.001149 -0.000220 -0.000208 0.000035 0.000312 0.001302 0.001318 -0.000209 -0.000207 -0.000362 0.000247 0.000908 -0.060747 0.176861 -0.057296 0.136870 0.139758 -0.001924 0.009742 0.000040 -0.000250 -0.007618 -0.040621 -0.012713 -0.008997 0.038743 0.037019 -0.017834 -0.017044 -0.020306 -0.019006 0.040419 -0.000301 -0.000448 0.042050 -0.001321 -0.001603 0.001633 -0.001758 0.116600 0.067373 0.068025 0.000802 0.006592 0.000094 0.001278 -0.000201 0.002499 0.000715 0.002785 0.000195 -0.000594 0.000171 0.000697 -0.049777 0.155459 -0.054539 0.114878 0.119604 0.000469 0.005698 -0.002713 -0.007880 0.003729 -0.020972 -0.008458 -0.006704 0.008813 0.012742 -0.005639 -0.005658 -0.005967 -0.005898 0.010201 -0.000611 -0.000955 0.016095 0.000418 0.000091 -0.001508 0.001922 0.059983 0.029431 0.018751 0.000788 0.001068 -0.000013 0.003106 0.001516 0.001938 0.001278 0.001059 0.000343 0.001208 0.001300 0.000655 0.3433 0.2987 0.8905 0.3946 0.8144 -0.4254 0.8523 -0.4974 -0.1617 -0.133 0.0588 0.0742 -17.846 7.891 9.955 -6.368 2.816 3.552 -5.953 2.632 3.321 1 C 13 0.7278 0.514 -0.4539 -0.5945 0.8029 -0.0441 0.3418 0.302 0.8899 -0.1979 -0.1845 0.3824 -26.554 -24.76 51.314 -9.475 -8.835 18.31 -8.857 -8.259 17.116 2 C 13 0.3399 0.2991 0.8916 0.9154 0.112 -0.3866 -0.2155 0.9476 -0.2357 -0.1329 0.0587 0.0742 -17.832 7.881 9.951 -6.363 2.812 3.551 -5.948 2.629 3.319 3 C 13 0.9316 -0.2375 -0.2753 0.1336 0.9278 -0.3484 0.3382 0.2878 0.896 -0.1528 -0.1471 0.2998 -20.501 -19.736 40.236 -7.315 -7.042 14.357 -6.838 -6.583 13.421 4 C 13 0.0447 0.9403 -0.3373 0.9333 -0.1597 -0.3217 0.3564 0.3004 0.8847 -0.1516 -0.1457 0.2973 -20.34 -19.553 39.893 -7.258 -6.977 14.235 -6.785 -6.522 13.307 5 C 13 0.3241 0.2574 0.9103 0.4394 0.8112 -0.3858 0.8378 -0.525 -0.1498 -0.0049 -0.0031 0.0081 -2.617 -1.679 4.296 -0.934 -0.599 1.533 -0.873 -0.56 1.433 6 H 1 0.728 0.5139 -0.4538 0.344 0.2988 0.8902 -0.5931 0.8041 -0.0407 -0.0264 0.0013 0.0251 -14.09 0.719 13.371 -5.028 0.257 4.771 -4.7 0.24 4.46 7 H 1 0.3905 0.3042 0.8689 0.8839 0.1401 -0.4463 -0.2575 0.9422 -0.2142 -0.0049 -0.0032 0.008 -2.6 -1.691 4.291 -0.928 -0.603 1.531 -0.867 -0.564 1.431 8 H 1 0.904 -0.3847 -0.1863 0.3108 0.2923 0.9044 0.2934 0.8755 -0.3838 -0.0152 -0.0028 0.018 -8.119 -1.489 9.608 -2.897 -0.531 3.428 -2.708 -0.497 3.205 9 H 1 -0.1069 0.9461 -0.3059 0.3643 0.3235 0.8733 0.9251 -0.018 -0.3792 -0.0151 -0.0027 0.0178 -8.068 -1.45 9.519 -2.879 -0.518 3.396 -2.691 -0.484 3.175 10 H 1 0.4088 0.2073 0.8887 -0.5483 0.8343 0.0576 0.7295 0.5109 -0.4548 -0.0729 0.0336 0.0394 -2.813 1.295 1.518 -1.004 0.462 0.542 -0.938 0.432 0.506 11 N 14 0.393 0.2825 0.8751 -0.4823 0.8735 -0.0654 0.7829 0.3964 -0.4795 -0.0213 0.0064 0.0149 -2.855 0.854 2.001 -1.019 0.305 0.714 -0.952 0.285 0.667 12 C 13 0.338 0.2316 0.9122 -0.6547 0.7542 0.0511 0.6762 0.6144 -0.4065 -0.0172 0.0042 0.013 -2.303 0.563 1.74 -0.822 0.201 0.621 -0.768 0.188 0.58 13 C 13 0.8796 0.1355 -0.4561 -0.1677 0.9854 -0.0306 0.4452 0.1034 0.8894 -0.0346 -0.0286 0.0632 -4.637 -3.844 8.481 -1.655 -1.372 3.026 -1.547 -1.282 2.829 14 C 13 0.4694 0.7973 -0.3794 0.7502 -0.5867 -0.305 0.4657 0.1415 0.8735 -0.0335 -0.0274 0.0609 -4.492 -3.682 8.174 -1.603 -1.314 2.917 -1.498 -1.228 2.726 15 C 13 0.4147 0.1168 0.9024 0.908 0.0122 -0.4189 -0.06 0.9931 -0.101 -0.0338 0.0139 0.0199 -4.541 1.866 2.676 -1.621 0.666 0.955 -1.515 0.622 0.892 16 C 13 0.4165 0.116 0.9017 0.8582 -0.3774 -0.3479 0.3 0.9188 -0.2567 -0.0311 0.0134 0.0177 -4.172 1.801 2.372 -1.489 0.643 0.846 -1.392 0.601 0.791 17 C 13 0.4638 0.1712 0.8692 0.3563 0.8622 -0.36 0.8111 -0.4767 -0.3389 -0.0329 0.0135 0.0193 -4.411 1.815 2.596 -1.574 0.648 0.926 -1.471 0.606 0.866 18 C 13 0.4653 0.1639 0.8698 0.0162 0.981 -0.1935 0.885 -0.1041 -0.4538 -0.0299 0.0129 0.0171 -4.015 1.725 2.29 -1.433 0.615 0.817 -1.339 0.575 0.764 19 C 13 0.9022 -0.1898 -0.3873 0.1281 0.9754 -0.1796 0.4119 0.1124 0.9043 -0.0379 -0.033 0.0709 -5.089 -4.427 9.515 -1.816 -1.58 3.395 -1.697 -1.477 3.174 20 C 13 0.4766 0.1361 0.8685 0.8789 -0.0502 -0.4744 -0.021 0.9894 -0.1435 -0.0017 -0.001 0.0027 -0.921 -0.519 1.441 -0.329 -0.185 0.514 -0.307 -0.173 0.481 21 H 1 0.3326 0.1669 0.9282 0.9136 -0.3012 -0.2732 0.234 0.9389 -0.2526 -0.0017 -9.0E-4 0.0026 -0.902 -0.488 1.39 -0.322 -0.174 0.496 -0.301 -0.163 0.464 22 H 1 0.1816 0.943 -0.2789 0.8643 -0.2883 -0.4121 0.469 0.1662 0.8674 -0.0375 -0.0326 0.0701 -5.031 -4.379 9.41 -1.795 -1.563 3.358 -1.678 -1.461 3.139 23 C 13 0.4345 0.1388 0.8899 0.3312 0.8942 -0.3012 0.8376 -0.4256 -0.3425 -0.0017 -9.0E-4 0.0026 -0.911 -0.489 1.4 -0.325 -0.174 0.499 -0.304 -0.163 0.467 24 H 1 0.4549 0.2368 0.8585 0.049 0.9559 -0.2896 0.8892 -0.1738 -0.4233 -0.0017 -9.0E-4 0.0026 -0.893 -0.469 1.363 -0.319 -0.168 0.486 -0.298 -0.157 0.455 25 H 1 0.8983 -0.209 -0.3865 0.4165 0.1253 0.9004 0.1398 0.9699 -0.1996 -0.0053 -2.0E-4 0.0055 -2.837 -0.085 2.922 -1.012 -0.03 1.043 -0.946 -0.028 0.975 26 H 1 0.1683 0.9478 -0.2707 0.4581 0.168 0.8729 0.8728 -0.2709 -0.4059 -0.0053 -2.0E-4 0.0054 -2.807 -0.095 2.902 -1.001 -0.034 1.035 -0.936 -0.032 0.968 27 H 1 0.6903 0.5662 -0.4505 -0.5975 0.7972 0.0865 0.4081 0.2095 0.8886 -0.1077 -0.1063 0.214 -18.445 -18.197 36.642 -6.582 -6.493 13.075 -6.153 -6.07 12.222 28 B 11 -0.1369 0.9798 -0.146 0.8782 0.0518 -0.4756 0.4584 0.1933 0.8675 -0.061 -0.0544 0.1154 -2.354 -2.097 4.451 -0.84 -0.748 1.588 -0.785 -0.699 1.485 29 N 14 0.8035 -0.5151 -0.2984 0.4278 0.8482 -0.3123 0.414 0.1233 0.9019 -0.0638 -0.0571 0.1208 -2.459 -2.201 4.66 -0.877 -0.785 1.663 -0.82 -0.734 1.554 30 N 14 -0.2419 0.806 -0.5402 -0.6065 0.309 0.7326 0.7574 0.5048 0.4141 -0.0012 -8.0E-4 0.002 -0.134 -0.081 0.215 -0.048 -0.029 0.077 -0.045 -0.027 0.072 31 I 127 0.6435 0.576 -0.5041 -0.4942 0.8156 0.3011 0.5846 0.0554 0.8095 -0.0054 -0.0037 0.0091 -0.724 -0.494 1.218 -0.258 -0.176 0.435 -0.241 -0.165 0.406 32 C 13 0.9886 0.1493 -0.0176 -0.1492 0.9888 0.0072 0.0185 -0.0045 0.9998 -0.0022 -8.0E-4 0.003 -0.294 -0.105 0.399 -0.105 -0.038 0.142 -0.098 -0.035 0.133 33 C 13 0.6777 0.6383 -0.365 0.7224 -0.6707 0.1684 0.1373 0.3778 0.9156 -0.0034 -0.0025 0.0059 -0.456 -0.333 0.789 -0.163 -0.119 0.282 -0.152 -0.111 0.263 34 C 13 0.4191 -0.4961 0.7604 0.9062 0.1759 -0.3846 0.057 0.8503 0.5233 -0.0015 -6.0E-4 0.0021 -0.198 -0.08 0.277 -0.071 -0.028 0.099 -0.066 -0.027 0.093 35 C 13 0.8903 -0.1653 -0.4243 -0.0513 0.8894 -0.4541 0.4524 0.4261 0.7834 -0.0027 -0.0017 0.0043 -0.356 -0.225 0.581 -0.127 -0.08 0.207 -0.119 -0.075 0.194 36 C 13 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3.37457 3.37825 3.38756 3.38925 3.39376 3.40635 3.40788 3.41552 3.42038 3.42505 3.42802 3.43282 3.43673 3.44564 3.45021 3.45305 3.46102 3.46610 3.46805 3.47434 3.47551 3.48333 3.48424 3.48805 3.49556 3.50060 3.50191 3.50616 3.51489 3.52081 3.53104 3.53305 3.53761 3.54441 3.54600 3.54876 3.55516 3.56035 3.57073 3.57403 3.58862 3.59332 3.59757 3.60112 3.60577 3.60802 3.61247 3.61359 3.62014 3.62743 3.62766 3.63530 3.63698 3.63918 3.64727 3.65165 3.66192 3.66558 3.66813 3.67996 3.68614 3.69460 3.70100 3.70638 3.71053 3.71763 3.73648 3.74112 3.74569 3.75585 3.76372 3.77403 3.77924 3.78496 3.78809 3.79666 3.81004 3.81480 3.82472 3.83276 3.83580 3.84728 3.85138 3.85288 3.86122 3.86707 3.86810 3.86938 3.87404 3.87584 3.88193 3.88879 3.90439 3.90802 3.91235 3.91800 3.92010 3.92473 3.93211 3.93256 3.93448 3.93948 3.94856 3.95759 3.96327 3.97000 3.97287 3.97928 3.98883 3.99350 4.00326 4.00680 4.01000 4.02697 4.03281 4.03512 4.03784 4.04637 4.05120 4.05462 4.06295 4.06586 4.07818 4.08490 4.09424 4.10313 4.11290 4.11612 4.12969 4.14419 4.15547 4.16002 4.17672 4.18158 4.19016 4.19622 4.20213 4.20481 4.20955 4.22191 4.22545 4.22820 4.23391 4.23999 4.24939 4.25684 4.25973 4.26079 4.26865 4.28085 4.29983 4.31136 4.31248 4.31939 4.32605 4.32643 4.33848 4.34608 4.34836 4.35474 4.35825 4.36584 4.36939 4.37484 4.37919 4.38783 4.39298 4.39796 4.40248 4.40304 4.41062 4.41996 4.43002 4.43522 4.44149 4.44609 4.45077 4.45303 4.46572 4.47507 4.47699 4.49054 4.49749 4.50578 4.51678 4.52151 4.54032 4.55187 4.55969 4.57310 4.58057 4.58234 4.58887 4.60087 4.61590 4.61995 4.62756 4.64837 4.66084 4.66633 4.67082 4.68260 4.69712 4.70918 4.71706 4.71741 4.72066 4.72454 4.73048 4.73408 4.74840 4.76630 4.78103 4.79784 4.80723 4.80931 4.81973 4.82140 4.83206 4.84439 4.85004 4.85777 4.85929 4.86483 4.87400 4.89525 4.90141 4.91241 4.92432 4.93363 4.94494 4.95057 4.95751 4.96179 4.98947 5.00411 5.00760 5.02018 5.03733 5.04277 5.04685 5.05370 5.06323 5.06477 5.07685 5.09202 5.10808 5.12160 5.12607 5.13261 5.14646 5.15209 5.16416 5.17829 5.18837 5.19977 5.22806 5.23752 5.24220 5.25196 5.25774 5.26658 5.27433 5.27744 5.28828 5.29290 5.29930 5.31237 5.31775 5.32939 5.35516 5.36831 5.39730 5.40340 5.40906 5.42056 5.42209 5.44013 5.44823 5.45819 5.45970 5.46717 5.47757 5.48008 5.48498 5.48823 5.50048 5.50822 5.50873 5.52178 5.56428 5.57006 5.57656 5.61535 5.63429 5.63802 5.66029 5.66522 5.70948 5.71588 5.74115 5.74668 5.78238 5.80776 5.81074 5.82180 5.82912 5.87145 5.89142 5.92929 5.93985 5.99905 6.00585 6.02244 6.06411 6.07900 6.11494 6.12693 6.16781 6.17745 6.20086 6.24127 6.25307 6.26929 6.28898 6.33638 6.63940 6.64779 6.82361 6.89386 16.11561 22.84337 23.07909 23.09502 23.15358 23.20130 23.21546 23.22096 23.24186 23.27056 23.27975 23.29375 23.32983 23.38041 23.39061 23.48397 23.50021 23.55927 23.66545 23.87035 23.92784 24.06255 32.80104 32.94743 33.14687 34.81509 34.87425 35.19232 43.01136 119.75497 2-A. 1.3476 -0.1588 -0.6719 1.5142 -163.3803 -147.7256 -175.4871 -10.6669 -10.7845 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1296.7864019 S2=0.789119 S2-1=0. 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