Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 65 66 327 (5D, 7F) def2SVP 102 102 C1[X(C11H21BIN2)] C1[X(C11H21BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 297.84656999999993 0 2 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.4715,-.0315,.0005;-2.7733,-.813,1.0712;-3.1886,-2.0682,.6785;-3.1903,-2.0672,-.6786;-2.776,-.8113,-1.0705;-2.601,-.5117,2.0209;-3.4551,-2.8474,1.385;-3.4588,-2.8453,-1.3856;-2.6065,-.5085,-2.0202;3.053,-.4414,.0001;.6656,.2415,-.0007;3.3161,-.9437,-1.401;4.3707,-1.2717,-1.4889;2.6783,-1.8045,-1.6529;3.1478,-.1591,-2.1538;3.8199,.8143,.3458;3.538,1.2052,1.3349;4.9056,.595,.3686;3.6559,1.6096,-.3966;3.1498,-1.5187,1.0561;4.1936,-1.8839,1.1233;2.8647,-1.1422,2.0499;2.5103,-2.3822,.8185;-1.857,1.3995,.0007;-2.3588,2.1951,1.2998;-2.2917,2.2461,-1.2902;-1.6367,2.2804,2.1309;-3.2539,1.6979,1.7235;-2.7574,3.5673,.7203;-1.4099,2.767,-1.7134;-2.7357,1.6742,-2.124;-3.2679,3.283,-.6989;-1.8619,4.2111,.6568;-3.4947,4.1116,1.3332;-3.364,4.1991,-1.3048;-4.2774,2.8391,-.6344; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_tBuI_TS.log chk=81_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 0 1 1 0 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 26 26 26 29 29 29 32 32 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 32 33 34 35 36 1.3594 1.3594 1.5573 1.3792 1.0111 1.3571 1.0851 1.3792 1.0851 1.0111 2.4831 1.5115 1.5115 1.5116 2.7757 1.1079 1.1005 1.1003 1.1003 1.1079 1.1002 1.108 1.1004 1.1005 1.6039 1.6038 1.1043 1.1081 1.542 1.1081 1.1043 1.542 1.5348 1.1046 1.1025 1.1025 1.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 25 24 24 24 27 27 28 24 24 24 30 30 31 25 25 25 32 32 33 26 26 26 29 29 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 32 33 34 33 34 34 29 35 36 35 36 36 103.946 128.0031 127.9957 111.4556 122.0476 126.1484 106.5238 122.8283 130.6445 106.5229 130.6442 122.8293 111.4557 122.0481 126.1511 104.979 105.0338 104.9392 113.5658 113.553 113.5648 109.7305 111.7869 111.7495 107.5767 107.6017 108.2174 111.7652 109.7224 111.7535 107.6348 108.1554 107.6352 109.7335 111.7507 111.7879 107.5806 107.5733 108.2358 88.5822 109.4193 112.2104 119.4507 117.7833 107.777 116.3184 109.8656 102.585 105.9732 112.5288 109.5176 109.8678 116.3167 102.587 105.9697 109.5154 112.5321 105.5837 109.3115 113.7787 108.9342 112.5226 106.6401 105.5759 113.7799 109.3148 112.528 108.9328 106.6395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 10 10 11 11 24 24 7 7 -1 -2 188.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8239 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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 1 1 11 11 11 26 26 26 1 1 1 11 11 11 25 25 25 24 24 24 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 25 25 25 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 6 3 6 4 9 4 9 11 25 26 11 25 26 4 7 4 7 5 8 5 8 1 9 1 9 1 25 26 1 25 26 1 25 26 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 26 35 36 26 35 36 26 35 36 3.0344 176.6457 -174.4115 -0.8003 -3.0327 -176.6741 174.4134 0.772 88.3721 -32.4762 -152.0548 -88.482 150.6698 31.0912 -1.9509 178.6599 -175.2434 5.3675 0.0026 -179.318 179.3261 0.0055 1.9466 175.2705 -178.6669 -5.343 74.8957 -171.4486 -41.4705 -166.5507 -52.895 77.0831 -47.3015 66.3542 -163.6677 179.9673 -60.7675 60.6948 65.7847 -174.9501 -53.4878 -65.9694 53.2957 174.758 60.6273 179.9459 -60.7424 174.7772 -65.9043 53.4075 -53.4744 65.8442 -174.8441 179.9986 -60.7525 60.7351 65.9115 -174.8395 -53.3519 -65.8431 53.4059 174.8934 102.4103 -17.9313 -134.3319 2.6849 -117.6567 125.9427 -135.3178 104.3406 -12.06 -135.1636 -14.8261 108.4363 -34.5075 85.8301 -150.9075 104.3028 -135.3597 -12.0973 32.2205 -84.8239 156.0995 157.9818 40.9374 -78.1391 -84.4297 158.5259 39.4494 32.2422 156.1231 -84.798 -84.4106 39.4704 158.5492 158.0047 -78.1144 40.9645 -41.9504 -166.617 75.3479 75.3488 -49.3178 -167.3529 -166.6176 68.7158 -49.3193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 343 A 327 A 564 343 1200.1510112906 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 49 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03743 0.00000 0.00085 0.00302 0.00339 0.00355 0.00387 0.00562 0.00723 0.00828 0.01013 0.01205 0.01235 0.01328 0.01772 0.01949 0.02496 0.02784 0.03085 0.03361 0.03385 0.03653 0.03813 0.03904 0.03961 0.04040 0.04157 0.04252 0.04308 0.04332 0.04387 0.04423 0.04449 0.04560 0.04565 0.04622 0.05114 0.05192 0.05343 0.05398 0.05856 0.06239 0.06458 0.07485 0.08155 0.08596 0.09401 0.09813 0.10210 0.10220 0.10499 0.10577 0.11185 0.11949 0.11963 0.12381 0.13997 0.14004 0.14158 0.14182 0.14728 0.15230 0.16251 0.16380 0.20354 0.20951 0.22668 0.23412 0.23940 0.26044 0.26869 0.27680 0.28744 0.30542 0.30739 0.32182 0.32197 0.32513 0.32710 0.32730 0.33017 0.33160 0.33303 0.33455 0.33617 0.33705 0.33895 0.34327 0.34497 0.34557 0.34592 0.34628 0.34744 0.35765 0.38388 0.38558 0.40670 0.45533 0.45709 0.48828 0.48844 0.57937 1.836652358e-12 -1.37562303e-07 Linear search 1 2 3 4 0.07848832 0.00301636 0.00000177 0.00000000 0.00168741 0.00001387 0.00001376 0.00001376 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56725 2.56700 2.92483 2.60698 1.91118 2.56496 2.05043 2.60704 2.05043 1.91102 4.71202 2.85547 2.85527 2.85533 5.21360 2.09379 2.07959 2.07935 2.07910 2.09360 2.07919 2.09371 2.07922 2.07956 3.03659 3.04758 2.08204 2.09664 2.90675 2.08379 2.08877 2.92013 2.89917 2.08594 2.08310 2.08254 2.08756 1.81703 2.22895 2.23643 1.94387 2.13001 2.20406 1.85932 2.14401 2.27980 1.85943 2.27987 2.14384 1.94386 2.13081 2.20390 1.82954 1.82926 1.82977 1.98431 1.98436 1.98420 1.91499 1.95132 1.95051 1.87732 1.87739 1.88935 1.95057 1.91492 1.95081 1.87852 1.88776 1.87839 1.91499 1.95035 1.95121 1.87790 1.87745 1.88902 1.55856 2.12720 2.13974 1.81884 1.85114 1.87665 2.03962 1.90332 1.77925 1.86418 1.96934 1.90494 1.94325 2.00736 1.79099 1.85290 1.91900 1.95128 1.83509 1.90212 1.98497 1.90733 1.96440 1.86887 1.84951 1.97672 1.91251 1.96460 1.89919 1.86055 3.29080 3.07673 0.04627 3.08447 -3.05545 -0.01725 -0.04588 -3.09033 3.05561 0.01115 1.52973 -0.32646 -2.85627 -1.56268 2.86431 0.33450 -0.03005 3.12053 -3.06290 0.08768 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-0.00000 -0.00005 -0.00002 -0.00001 0.00125 -0.00003 0.00014 0.00008 0.00025 0.00002 0.00017 -0.00008 0.00007 0.00064 0.00008 0.00086 0.00076 0.00020 0.00099 0.00003 0.00006 -0.00015 -0.00012 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00016 -0.00000 -0.00017 -0.10727 -0.10712 -0.10701 -0.10373 -0.10359 -0.10347 -0.10535 -0.10520 -0.10509 0.00027 0.00019 0.00035 0.00011 0.00002 0.00019 0.00036 0.00027 0.00044 0.00205 0.00193 0.00194 0.00196 0.00184 0.00185 0.00172 0.00159 0.00161 0.00062 0.00067 0.00062 0.00075 0.00080 0.00076 0.00099 0.00104 0.00100 0.00050 0.00052 0.00053 -0.00027 -0.00026 -0.00024 -0.00027 -0.00025 -0.00024 -0.00024 -0.00028 -0.00030 0.00030 0.00025 0.00024 0.00046 0.00042 0.00041 -0.00004 -0.00019 -0.00020 -0.00007 -0.00022 -0.00023 -0.00004 -0.00019 -0.00020 -0.00042 -0.00037 -0.00041 -0.00052 -0.00046 -0.00051 -0.00055 -0.00050 -0.00054 0.00032 0.00028 0.00034 0.00043 0.00039 0.00045 0.00043 0.00039 0.00045 2.56725 2.56702 2.92473 2.60700 1.91117 2.56495 2.05043 2.60704 2.05043 1.91103 4.71129 2.85553 2.85528 2.85537 5.21308 2.09379 2.07957 2.07936 2.07910 2.09359 2.07919 2.09370 2.07922 2.07952 3.03655 3.04753 2.08206 2.09663 2.90675 2.08381 2.08879 2.92013 2.89919 2.08593 2.08310 2.08254 2.08756 1.81704 2.22909 2.23628 1.94386 2.13003 2.20407 1.85933 2.14402 2.27979 1.85944 2.27986 2.14385 1.94385 2.13079 2.20391 1.82936 1.82951 1.82996 1.98425 1.98429 1.98411 1.91494 1.95130 1.95065 1.87729 1.87728 1.88942 1.95050 1.91488 1.95092 1.87848 1.88782 1.87837 1.91495 1.95040 1.95126 1.87793 1.87744 1.88894 1.55913 2.12710 2.13945 1.81902 1.85106 1.87665 2.03956 1.90331 1.77930 1.86420 1.96937 1.90491 1.94330 2.00721 1.79105 1.85292 1.91900 1.95130 1.83509 1.90218 1.98493 1.90744 1.96429 1.86887 1.84961 1.97670 1.91250 1.96459 1.89914 1.86053 3.29079 3.07798 0.04624 3.08461 -3.05537 -0.01700 -0.04586 -3.09017 3.05553 0.01122 1.53037 -0.32638 -2.85541 -1.56192 2.86451 0.33549 -0.03002 3.12059 -3.06305 0.08756 0.00058 -3.13171 3.13218 -0.00010 0.02904 3.06837 -3.12096 -0.08163 0.69015 2.84773 -1.48840 2.77650 -1.34911 0.59795 -1.44193 0.71565 2.66271 3.14111 -1.06084 1.06029 1.15330 -3.04865 -0.92752 -1.15372 0.92752 3.04865 1.06162 -3.13939 -1.05709 3.04934 -1.15167 0.93063 -0.92675 1.15543 -3.04545 -3.13824 -1.05677 1.06353 1.15693 -3.04478 -0.92447 -1.15015 0.93132 3.05163 1.20045 -0.91468 -2.92741 -0.51427 -2.62940 1.64106 -2.47408 1.69397 -0.31875 -1.73543 0.37295 2.49571 0.00573 2.11411 -2.04631 1.94372 -2.23110 -0.10833 0.63555 -1.40762 2.79212 2.83760 0.79443 -1.28902 -1.37600 2.86401 0.78057 0.50521 2.66730 -1.54113 -1.56401 0.59808 2.67283 2.66566 -1.45544 0.61932 -0.74468 -2.91432 1.31060 1.29490 -0.87474 -2.93300 -2.91435 1.19919 -0.85908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.338436 0.078804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.481657e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 26 26 26 29 29 29 32 32 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 32 33 34 35 36 1.3585 1.3584 1.5478 1.3796 1.0114 1.3573 1.085 1.3796 1.085 1.0113 2.4935 1.511 1.5109 1.511 2.7589 1.108 1.1005 1.1003 1.1002 1.1079 1.1003 1.1079 1.1003 1.1005 1.6069 1.6127 1.1018 1.1095 1.5382 1.1027 1.1053 1.5453 1.5342 1.1038 1.1023 1.102 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 25 24 24 24 27 27 28 24 24 24 30 30 31 25 25 25 32 32 33 26 26 26 29 29 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 32 33 34 33 34 34 29 35 36 35 36 36 104.108 127.7096 128.138 111.3756 122.0407 126.2836 106.5314 122.843 130.6232 106.5375 130.6271 122.8332 111.3748 122.0862 126.2742 104.8251 104.8088 104.8382 113.6926 113.6955 113.6861 109.7208 111.8026 111.756 107.5625 107.5666 108.2518 111.7592 109.717 111.7733 107.6314 108.1607 107.624 109.7206 111.7467 111.7963 107.5958 107.57 108.2328 89.2991 121.8797 122.5981 104.212 106.0624 107.5242 116.8619 109.0519 101.9438 106.8094 112.8349 109.1451 111.3398 115.0131 102.6162 106.1635 109.9508 111.8002 105.1428 108.9836 113.7304 109.2822 112.5517 107.0782 105.9689 113.2576 109.5787 112.5632 108.8155 106.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 10 11 24 7 -1 188.5488 -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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 1 1 11 11 11 26 26 26 1 1 1 11 11 11 25 25 25 24 24 24 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 25 25 25 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 6 3 6 4 9 4 9 11 25 26 11 25 26 4 7 4 7 5 8 5 8 1 9 1 9 1 25 26 1 25 26 1 25 26 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0272595663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 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C11H21BIN2(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 0 297.84656999999993 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0.5581504 0.2918500 0.2224957 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 338 338 338 338 338 MxSgAt= 36 MxSgA2= 36. 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= 341 341 341 341 341 MxSgAt= 36 MxSgA2= 36. 1 0.7995 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 10862 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 1.77D-01 1.73D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 3.50D-02 4.98D-02. 105 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 7.55D-04 9.43D-03. 105 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 1.27D-05 6.71D-04. 105 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 1.52D-07 6.84D-05. 105 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 1.83D-09 5.65D-06. 105 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 1.67D-11 4.78D-07. 54 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 1.44D-13 4.13D-08. 12 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 1.26D-15 3.95D-09. 2 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 3.05D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 803 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 280.335 -10.201 194.373 0.612 -0.272 183.224 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 C N C C N H H H H C I C H H H C H H H C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.00464 0.02270 -0.00039 -0.00143 0.02462 -0.00128 -0.00027 -0.00018 -0.00133 0.23829 0.00032 -0.01770 0.01005 0.00177 0.00174 -0.01887 0.00163 0.00928 0.00162 -0.01727 0.01030 0.00178 0.00181 0.09731 -0.00889 -0.00979 0.00446 0.00406 0.00177 0.00542 0.00094 0.01024 -0.00007 -0.00022 0.00015 -0.00015 5.21773 7.33414 -0.43399 -1.60619 7.95396 -5.73856 -1.21430 -0.82482 -5.92851 267.88769 0.29222 -19.90325 44.93013 7.89522 7.77648 -21.21445 7.29311 41.50104 7.22622 -19.41883 46.03799 7.95373 8.10802 139.57238 -9.99685 -11.00134 19.94387 18.14768 1.98636 24.24892 4.20697 11.50989 -0.32086 -0.96431 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-2.769 -1.025 3.794 -2.589 -0.958 3.547 1 C 13 -0.0081 0.4784 0.8781 -0.1093 0.8725 -0.4763 0.994 0.0998 -0.0452 -0.0865 -0.0817 0.1682 -3.335 -3.15 6.485 -1.19 -1.124 2.314 -1.112 -1.051 2.163 2 N 14 -0.0516 0.1573 0.9862 -0.209 0.9639 -0.1647 0.9765 0.2146 0.0168 -0.01 -0.0061 0.0161 -1.338 -0.817 2.155 -0.478 -0.291 0.769 -0.446 -0.272 0.719 3 C 13 0.0802 -0.1238 0.9891 -0.3235 0.9353 0.1433 0.9428 0.3315 -0.035 -0.007 -0.0035 0.0105 -0.941 -0.473 1.414 -0.336 -0.169 0.504 -0.314 -0.158 0.472 4 C 13 0.0096 -0.4752 0.8798 -0.1262 0.8723 0.4725 0.992 0.1155 0.0516 -0.0909 -0.086 0.1769 -3.505 -3.318 6.823 -1.251 -1.184 2.435 -1.169 -1.107 2.276 5 N 14 0.0296 0.9767 -0.2125 0.9996 -0.0279 0.0107 -0.0046 0.2127 0.9771 -0.006 -0.0032 0.0092 -3.198 -1.722 4.92 -1.141 -0.615 1.756 -1.067 -0.575 1.641 6 H 1 -0.1421 0.5383 0.8307 0.9845 0.1643 0.062 -0.1032 0.8266 -0.5533 -0.002 -0.0012 0.0032 -1.073 -0.626 1.699 -0.383 -0.223 0.606 -0.358 -0.209 0.567 7 H 1 0.2754 -0.4771 0.8346 0.9548 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-2.013 5.264 -1.16 -0.718 1.878 -1.084 -0.672 1.756 14 H 1 0.1101 0.9913 0.0722 0.9889 -0.102 -0.1078 0.0995 -0.0832 0.9916 -0.0061 -0.0037 0.0097 -3.233 -1.959 5.192 -1.154 -0.699 1.852 -1.078 -0.653 1.732 15 H 1 0.9139 0.3937 0.0992 -0.0068 -0.2296 0.9733 -0.406 0.8901 0.2071 -0.0078 -0.0069 0.0147 -1.049 -0.919 1.968 -0.374 -0.328 0.702 -0.35 -0.307 0.657 16 C 13 0.2116 -0.5396 0.8149 0.9692 0.2236 -0.1036 -0.1263 0.8117 0.5703 -0.0062 -0.0035 0.0096 -3.292 -1.843 5.135 -1.175 -0.658 1.832 -1.098 -0.615 1.713 17 H 1 0.0119 -0.2222 0.9749 0.7592 0.6365 0.1358 -0.6507 0.7386 0.1763 -0.0053 -0.0028 0.0081 -2.818 -1.519 4.337 -1.005 -0.542 1.548 -0.94 -0.507 1.447 18 H 1 -0.1807 0.1233 0.9758 0.9746 0.156 0.1608 -0.1324 0.98 -0.1484 -0.0062 -0.0034 0.0096 -3.29 -1.827 5.118 -1.174 -0.652 1.826 -1.098 -0.61 1.707 19 H 1 0.9328 -0.2286 0.2787 -0.0198 0.7396 0.6728 -0.3599 -0.6331 0.6853 -0.009 -0.0072 0.0161 -1.204 -0.961 2.165 -0.43 -0.343 0.773 -0.402 -0.321 0.722 20 C 13 -0.035 0.7387 0.6732 0.7814 -0.3997 0.4793 0.6231 0.5428 -0.5632 -0.0053 -0.0028 0.0081 -2.852 -1.476 4.328 -1.018 -0.527 1.545 -0.951 -0.492 1.444 21 H 1 0.1222 0.9196 0.3734 0.989 -0.1446 0.0325 -0.0839 -0.3653 0.9271 -0.006 -0.0038 0.0098 -3.226 -2.002 5.228 -1.151 -0.714 1.866 -1.076 -0.668 1.744 22 H 1 -0.204 0.4209 0.8838 0.977 0.0307 0.2109 0.0617 0.9066 -0.4175 -0.0061 -0.0038 0.0099 -3.249 -2.039 5.288 -1.159 -0.728 1.887 -1.084 -0.68 1.764 23 H 1 -0.0236 -0.2215 0.9749 0.1407 0.9647 0.2226 0.9898 -0.1424 -0.0084 -0.093 -0.0919 0.1849 -15.926 -15.735 31.66 -5.683 -5.614 11.297 -5.312 -5.248 10.561 24 B 11 0.2943 0.8918 -0.3435 -0.0126 0.363 0.9317 0.9556 -0.2699 0.118 -0.0034 -9.0E-4 0.0043 -0.457 -0.119 0.576 -0.163 -0.043 0.206 -0.152 -0.04 0.192 25 C 13 0.0997 0.6228 0.776 0.0648 0.7741 -0.6297 0.9929 -0.113 -0.0368 -0.0036 -0.0022 0.0058 -0.482 -0.293 0.775 -0.172 -0.105 0.277 -0.161 -0.098 0.259 26 C 13 0.2415 0.853 -0.4626 0.9559 -0.2914 -0.0382 0.1673 0.4329 0.8858 -0.0032 -0.0031 0.0063 -1.722 -1.648 3.369 -0.614 -0.588 1.202 -0.574 -0.55 1.124 27 H 1 0.7751 -0.0341 -0.6309 -0.1239 0.9709 -0.2048 0.6196 0.2369 0.7483 -0.0035 -0.0021 0.0055 -1.849 -1.104 2.953 -0.66 -0.394 1.054 -0.617 -0.368 0.985 28 H 1 -0.4762 0.1107 0.8724 0.6759 -0.5886 0.4436 0.5625 0.8008 0.2055 -0.0036 -0.0021 0.0057 -0.482 -0.281 0.763 -0.172 -0.1 0.272 -0.161 -0.094 0.255 29 C 13 0.4121 0.6232 0.6647 0.8998 -0.3931 -0.1893 -0.1433 -0.6761 0.7227 -0.0039 -0.0029 0.0068 -2.073 -1.557 3.629 -0.74 -0.555 1.295 -0.691 -0.519 1.211 30 H 1 0.366 0.8309 0.4192 0.8002 -0.5109 0.314 -0.4751 -0.2205 0.8519 -0.0028 -0.0023 0.0051 -1.476 -1.23 2.706 -0.527 -0.439 0.966 -0.492 -0.41 0.903 31 H 1 -0.6571 0.7154 0.2375 -0.0346 -0.3434 0.9386 0.753 0.6085 0.2504 -0.0064 -0.0047 0.0111 -0.86 -0.632 1.492 -0.307 -0.225 0.532 -0.287 -0.211 0.498 32 C 13 0.0738 -0.2478 0.966 0.9196 -0.3579 -0.1621 0.3859 0.9003 0.2015 -0.002 -0.0016 0.0036 -1.068 -0.851 1.919 -0.381 -0.304 0.685 -0.356 -0.284 0.64 33 H 1 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-0.008776714 0.008890512 0.000101146 -0.000254892 0.000100355 0.000061045 -0.000048509 0.000007064 -0.000035467 0.000031906 -0.000096951 -0.000073502 0.000006568 0.000022978 -0.000039614 -0.000320772 -0.000023236 -0.000027365 0.000006276 0.000039779 0.000015848 -0.000098671 -0.000014134 -0.000010320 -0.000023798 0.000032257 0.000008138 -0.000252163 0.000111818 -0.000043456 -0.000043626 -0.000031722 0.000049954 0.000031498 -0.000006738 0.000077862 0.000030501 -0.000131528 0.000025817 -0.022308905 -0.017964759 -0.000458027 0.010672868 0.013386074 0.008354656 0.015026352 0.011409695 -0.004640509 -0.000830296 0.001685905 -0.000541043 0.000362661 0.001503571 -0.000764232 0.000480862 0.000759770 0.000757662 -0.002773366 0.000355000 -0.000897256 0.000322223 0.000915174 0.000114649 -0.000541032 -0.001246090 0.001399125 -0.000226834 -0.000602880 0.000058527 -0.000070909 -0.000036199 -0.000053304 0.000173632 -0.000425235 -0.000301672 -0.000475549 0.000033327 0.000164132 0.022308905 0.004538449 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7865 0.7871 0.7988 0.8033 0.8012 0.8016 0.8020 0.8013 0.8000 0.8024 0.8014 0.8009 0.8017 0.8007 0.8012 0.8008 0.8025 0.8008 0.8015 0.8013 0.8016 0.8016 0.8009 0.8022 0.8008 0.8019 0.8011 0.8017 0.8012 0.8016 0.8014 0.8015 0.8014 0.8014 0.8015 0.8007 0.8015 0.8017 0.8015 0.8014 0.8021 0.8015 0.8009 0.8014 0.8014 0.8014 0.8015 open 1 0 1 -863.364702218599 -863.364740363402 -0.000038144803 -863.365934379851 -0.001194016448 -863.365943491215 -0.000009111365 -863.365943625194 -0.000000133979 -863.365943654850 -0.000000029656 -863.365943657661 -0.000000002810 -863.365943658608 -0.000000000948 -863.365943658831 -0.000000000223 -863.365943658870 -0.000000000039 -863.365943658899 -0.000000000029 -863.365943659 11 0.8014 6.722666332394e+02 -4.355564800157e+03 1.612281527760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145483934 LenY= 3145365844 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8014 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C N C C N H H H H C I C H H H C H H H C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00938 0.03214 -0.00150 -0.00188 0.03185 -0.00173 -0.00031 -0.00030 -0.00173 0.22534 0.00027 -0.01732 0.00955 0.00169 0.00168 -0.01788 0.00162 0.00920 0.00162 -0.01750 0.00944 0.00167 0.00166 0.04545 -0.01335 -0.01444 0.00314 0.00590 0.00002 0.00591 0.00265 0.00276 -0.00004 -0.00019 -0.00003 -0.00010 -10.54572 10.38343 -1.68565 -2.11539 10.29233 -7.71363 -1.39588 -1.33513 -7.75110 253.32459 0.24265 -19.47146 42.69624 7.54904 7.50380 -20.09954 7.25121 41.13096 7.23353 -19.67473 42.19703 7.46464 7.39894 65.19751 -15.01104 -16.23651 14.05668 26.38594 0.02462 26.42433 11.85899 3.10488 -0.18162 -0.87114 -0.11270 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1.93236 1.93555 1.93718 1.94639 1.95268 1.96788 1.97766 1.98518 1.98978 2.00259 2.00559 2.00648 2.00875 2.01827 2.02573 2.02949 2.03970 2.07143 2.09030 2.09115 2.09872 2.10312 2.13302 2.16242 2.18560 2.20622 2.22734 2.23653 2.25599 2.26717 2.26793 2.29586 2.30577 2.30712 2.32068 2.33585 2.35768 2.40789 2.43465 2.45471 2.46012 2.46235 2.48063 2.48078 2.52410 2.54450 2.54506 2.56542 2.56940 2.60836 2.63641 2.64480 2.64596 2.67880 2.67908 2.71750 2.73512 2.73618 2.73902 2.76506 2.78677 2.80406 2.81932 2.82968 2.84922 2.86145 2.90873 2.94080 2.96249 2.96487 2.97782 2.97844 2.99538 3.01491 3.02703 3.03692 3.03744 3.04096 3.09703 3.12368 3.13755 3.16157 3.16219 3.18316 3.18521 3.19410 3.41484 3.60892 3.69566 19.00383 19.03263 19.72565 56.71552 2-A. -1.13469106e+00 2.07406412e+00 -2.15753052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8841 5.2717 -0.0548 6.0094 -108.5751 -106.8455 -106.8731 -13.6262 0.0349 -0.1471 -1.1439 0.5858 0.5581 -13.6262 0.0349 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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)|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)|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) 0 2-A -863.3659437 0.801445 0. 0.750468 9.107E-9 6.043E-7 -2.0003034,-0.4377744,2.4380777,2.6507692,9.4391671,-1.4122264 C01 [X(C11H21B1I1N2)] -0.9867709 -0.2943813 -2.1282279 -0.000001488 0.000000101 0.000001613 -0.000000668 -0.000000619 0.000000597 -0.000000097 -0.000000217 0.000000186 -0.000000010 -0.000000513 -0.000000015 0.000000056 0.000000737 0.000000182 -0.000000267 0.000000118 0.000000290 -0.000000297 -0.000000351 0.000000363 -0.000000031 -0.000000527 -0.000000100 0.000000212 -0.000000191 -0.000000349 -0.000000417 -0.000001824 -0.000000754 -0.000000111 -0.000000353 0.000000038 0.000000109 0.000000192 0.000000134 -0.000000050 -0.000000688 -0.000000095 -0.000000297 -0.000000860 0.000000189 0.000000351 -0.000000564 -0.000000138 0.000000503 0.000000821 -0.000000585 -0.000000076 -0.000000370 -0.000000053 0.000000074 0.000000051 -0.000000144 -0.000000071 -0.000000234 -0.000000289 -0.000000283 -0.000000485 0.000000950 -0.000000380 -0.000000365 0.000000483 -0.000000596 -0.000000381 0.000000569 0.000000072 -0.000000277 0.000000303 0.000003250 -0.000000070 -0.000000445 -0.000000530 0.000001220 -0.000000546 -0.000001121 -0.000000184 -0.000000896 0.000000054 0.000000435 -0.000000027 -0.000000054 0.000000850 0.000000037 0.000000468 0.000000667 0.000000145 0.000000376 0.000000136 -0.000000308 0.000000046 0.000000222 -0.000000799 0.000000623 0.000000502 -0.000000168 0.000000048 0.000000457 0.000000163 -0.000000102 0.000001072 0.000000028 0.000000353 0.000000795 -0.000000383 0.000000350 0.000000696 -0.000000178 297.84656999999993 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.4938,.6199,-1.2373;-2.7844,-.5775,-1.8095;-2.8136,-.4833,-3.1856;-2.5719,.8174,-3.4888;-2.4021,1.4756,-2.2883;-2.8649,-1.4265,-1.2659;-3.0091,-1.3343,-3.8296;-2.5158,1.3205,-4.4486;-2.1488,2.4474,-2.1693;2.849,-.1894,.0406;.4063,.3015,-.0579;3.4278,.4813,-1.1836;4.5223,.313,-1.2198;2.9986,.0767,-2.1127;3.2592,1.5686,-1.171;3.3131,.4197,1.3431;2.8013,-.0282,2.208;4.4,.2471,1.4701;3.1431,1.5064,1.369;2.9423,-1.6971,.0082;4.0051,-2.0069,.0515;2.4269,-2.1559,.8652;2.5123,-2.1134,-.9153;-2.263,.9209,.2633;-2.7642,-.0797,1.4164;-2.3047,2.4162,.8659;-2.2493,-1.0509,1.4912;-3.8411,-.2984,1.2632;-2.5992,.7823,2.6796;-1.2888,2.8245,.9968;-2.8555,3.1522,.2522;-2.9701,2.2059,2.2446;-1.541,.761,2.9932;-3.1979,.4325,3.5366;-2.6788,2.9649,2.9887;-4.0679,2.2718,2.1398; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 102 C1[X(C11H21BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.4938,.6199,-1.2373;-2.7844,-.5775,-1.8095;-2.8136,-.4833,-3.1856;-2.5719,.8174,-3.4888;-2.4021,1.4756,-2.2883;-2.8649,-1.4265,-1.2659;-3.0091,-1.3343,-3.8296;-2.5158,1.3205,-4.4486;-2.1488,2.4474,-2.1693;2.849,-.1894,.0406;.4063,.3015,-.0579;3.4278,.4813,-1.1836;4.5223,.313,-1.2198;2.9986,.0767,-2.1127;3.2592,1.5686,-1.171;3.3131,.4197,1.3431;2.8013,-.0282,2.208;4.4,.2471,1.4701;3.1431,1.5064,1.369;2.9423,-1.6971,.0082;4.0051,-2.0069,.0515;2.4269,-2.1559,.8652;2.5123,-2.1134,-.9153;-2.263,.9209,.2633;-2.7642,-.0797,1.4164;-2.3047,2.4162,.8659;-2.2493,-1.0509,1.4912;-3.8411,-.2984,1.2632;-2.5992,.7823,2.6796;-1.2888,2.8245,.9968;-2.8555,3.1522,.2522;-2.9701,2.2059,2.2446;-1.541,.761,2.9932;-3.1979,.4325,3.5366;-2.6788,2.9649,2.9887;-4.0679,2.2718,2.1398; 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 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_tBuI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 26 26 26 29 29 29 32 32 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 32 33 34 35 36 1.3585 1.3584 1.5478 1.3796 1.0114 1.3573 1.085 1.3796 1.085 1.0113 2.4935 1.511 1.5109 1.511 2.7589 1.108 1.1005 1.1003 1.1002 1.1079 1.1003 1.1079 1.1003 1.1005 1.6069 1.6127 1.1018 1.1095 1.5382 1.1027 1.1053 1.5453 1.5342 1.1038 1.1023 1.102 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 25 24 24 24 27 27 28 24 24 24 30 30 31 25 25 25 32 32 33 26 26 26 29 29 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 32 33 34 33 34 34 29 35 36 35 36 36 104.108 127.7096 128.138 111.3756 122.0407 126.2836 106.5314 122.843 130.6232 106.5375 130.6271 122.8332 111.3748 122.0862 126.2742 104.8251 104.8088 104.8382 113.6926 113.6955 113.6861 109.7208 111.8026 111.756 107.5625 107.5666 108.2518 111.7592 109.717 111.7733 107.6314 108.1607 107.624 109.7206 111.7467 111.7963 107.5958 107.57 108.2328 89.2991 121.8797 122.5981 104.212 106.0624 107.5242 116.8619 109.0519 101.9438 106.8094 112.8349 109.1451 111.3398 115.0131 102.6162 106.1635 109.9508 111.8002 105.1428 108.9836 113.7304 109.2822 112.5517 107.0782 105.9689 113.2576 109.5787 112.5632 108.8155 106.6017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 10 10 11 11 24 24 7 7 -1 -2 188.5488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2837 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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 1 1 11 11 11 26 26 26 1 1 1 11 11 11 25 25 25 24 24 24 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 25 25 25 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 6 3 6 4 9 4 9 11 25 26 11 25 26 4 7 4 7 5 8 5 8 1 9 1 9 1 25 26 1 25 26 1 25 26 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 26 35 36 26 35 36 26 35 36 2.6508 176.727 -175.0644 -0.9883 -2.6285 -177.0631 175.0734 0.6387 87.6471 -18.7047 -163.6524 -89.5352 164.1129 19.1652 -1.7219 178.7932 -175.4913 5.0238 0.0341 -179.4327 179.464 -0.0029 1.6638 175.8141 -178.8178 -4.6675 45.689 169.3005 -79.1478 165.0254 -71.363 40.1887 -76.5802 47.0313 158.583 179.9565 -60.7926 60.73 66.073 -174.676 -53.1535 -66.1236 53.1273 174.6499 60.7086 -179.9845 -60.6778 174.6017 -66.0913 53.2153 -53.197 66.1099 -174.5834 -179.8437 -60.5867 60.9002 66.2443 -174.4988 -53.0119 -65.9556 53.3014 174.7883 68.752 -52.4372 -167.7587 -29.4496 -150.6388 94.0397 -141.7387 97.072 -18.2494 -99.4187 21.3845 143.0109 0.3116 121.1148 -117.2588 111.3403 -127.8565 -6.2301 36.4167 -80.64 159.988 162.5868 45.5301 -73.8419 -78.8364 164.1069 44.7349 28.9703 152.8459 -88.2768 -89.5818 34.2938 153.171 152.7626 -83.3618 35.5154 -42.6851 -166.9943 75.0724 74.1678 -50.1414 -168.0746 -167.0049 68.686 -49.2473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03663 0.00002 0.00097 0.00261 0.00340 0.00341 0.00385 0.00531 0.00639 0.00769 0.00863 0.01078 0.01237 0.01277 0.01686 0.01914 0.01937 0.02226 0.02961 0.02997 0.03243 0.03359 0.03718 0.03825 0.03899 0.03955 0.04080 0.04214 0.04281 0.04314 0.04339 0.04381 0.04449 0.04499 0.04559 0.04567 0.04744 0.05002 0.05227 0.05297 0.05528 0.05869 0.06289 0.06862 0.08007 0.08314 0.09410 0.09531 0.09843 0.10147 0.10343 0.10554 0.11306 0.11946 0.11960 0.12368 0.12922 0.13756 0.13994 0.14163 0.14185 0.14680 0.16042 0.16158 0.19010 0.20489 0.22382 0.23559 0.24105 0.26004 0.27020 0.27420 0.28416 0.30372 0.30425 0.32048 0.32211 0.32683 0.32697 0.32824 0.33086 0.33387 0.33658 0.33672 0.33783 0.33877 0.34015 0.34338 0.34507 0.34542 0.34580 0.34610 0.34742 0.35621 0.38398 0.38564 0.40730 0.45550 0.46327 0.48778 0.48811 0.57792 R11 R15 R3 D13 D11 1 -0.76146 0.52497 -0.10325 0.06561 -0.06536 D74 D65 D63 D73 D72 Angle between quadratic step and forces= 85.28 degrees. 1 2 3 0.00538856 0.00001406 0.00000000 0.00000795 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.56725 2.56700 2.92483 2.60698 1.91118 2.56496 2.05043 2.60704 2.05043 1.91102 4.71202 2.85547 2.85527 2.85533 5.21360 2.09379 2.07959 2.07935 2.07910 2.09360 2.07919 2.09371 2.07922 2.07956 3.03659 3.04758 2.08204 2.09664 2.90675 2.08379 2.08877 2.92013 2.89917 2.08594 2.08310 2.08254 2.08756 1.81703 2.22895 2.23643 1.94387 2.13001 2.20406 1.85932 2.14401 2.27980 1.85943 2.27987 2.14384 1.94386 2.13081 2.20390 1.82954 1.82926 1.82977 1.98431 1.98436 1.98420 1.91499 1.95132 1.95051 1.87732 1.87739 1.88935 1.95057 1.91492 1.95081 1.87852 1.88776 1.87839 1.91499 1.95035 1.95121 1.87790 1.87745 1.88902 1.55856 2.12720 2.13974 1.81884 1.85114 1.87665 2.03962 1.90332 1.77925 1.86418 1.96934 1.90494 1.94325 2.00736 1.79099 1.85290 1.91900 1.95128 1.83509 1.90212 1.98497 1.90733 1.96440 1.86887 1.84951 1.97672 1.91251 1.96460 1.89919 1.86055 3.29080 3.07673 0.04627 3.08447 -3.05545 -0.01725 -0.04588 -3.09033 3.05561 0.01115 1.52973 -0.32646 -2.85627 -1.56268 2.86431 0.33450 -0.03005 3.12053 -3.06290 0.08768 0.00060 -3.13169 3.13224 -0.00005 0.02904 3.06853 -3.12096 -0.08146 0.79742 2.95485 -1.38139 2.88024 -1.24552 0.70142 -1.33658 0.82085 2.76780 3.14083 -1.06103 1.05994 1.15319 -3.04867 -0.92770 -1.15408 0.92725 3.04822 1.05956 -3.14132 -1.05903 3.04738 -1.15351 0.92878 -0.92846 1.15384 -3.04706 -3.13886 -1.05744 1.06291 1.15618 -3.04558 -0.92523 -1.15114 0.93028 3.05063 1.19995 -0.91520 -2.92794 -0.51399 -2.62914 1.64130 -2.47381 1.69423 -0.31851 -1.73518 0.37323 2.49601 0.00544 2.11385 -2.04655 1.94325 -2.23152 -0.10874 0.63559 -1.40743 2.79232 2.83767 0.79465 -1.28878 -1.37596 2.86421 0.78077 0.50563 2.66766 -1.54072 -1.56350 0.59854 2.67334 2.66621 -1.45494 0.61986 -0.74500 -2.91460 1.31026 1.29447 -0.87513 -2.93346 -2.91478 1.19880 -0.85953 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00009 0.00009 0.00009 0.00014 0.00014 0.00014 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 -0.00012 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -0.00007 0.00002 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 -0.00000 0.00006 0.00006 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00009 -0.00002 -0.00002 -0.00007 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 -0.00726 -0.00726 -0.00709 -0.00704 -0.00704 -0.00723 -0.00718 -0.00717 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00009 0.00009 0.00009 0.00014 0.00014 0.00014 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 -0.00012 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.56725 2.56701 2.92483 2.60698 1.91118 2.56496 2.05043 2.60704 2.05043 1.91102 4.71196 2.85547 2.85527 2.85533 5.21356 2.09379 2.07959 2.07935 2.07910 2.09360 2.07919 2.09371 2.07922 2.07956 3.03658 3.04758 2.08204 2.09664 2.90676 2.08379 2.08877 2.92012 2.89916 2.08594 2.08310 2.08254 2.08756 1.81703 2.22900 2.23638 1.94387 2.13002 2.20406 1.85933 2.14401 2.27980 1.85943 2.27987 2.14385 1.94386 2.13080 2.20390 1.82954 1.82926 1.82979 1.98430 1.98436 1.98419 1.91498 1.95132 1.95052 1.87732 1.87738 1.88936 1.95056 1.91492 1.95082 1.87852 1.88776 1.87839 1.91498 1.95035 1.95121 1.87790 1.87745 1.88902 1.55859 2.12723 2.13967 1.81886 1.85115 1.87666 2.03962 1.90331 1.77925 1.86418 1.96934 1.90494 1.94325 2.00736 1.79099 1.85291 1.91900 1.95128 1.83509 1.90212 1.98497 1.90733 1.96440 1.86887 1.84950 1.97672 1.91251 1.96460 1.89919 1.86055 3.29086 3.07679 0.04627 3.08447 -3.05543 -0.01723 -0.04588 -3.09034 3.05559 0.01113 1.52969 -0.32655 -2.85629 -1.56271 2.86424 0.33450 -0.03006 3.12053 -3.06290 0.08768 0.00059 -3.13169 3.13224 -0.00005 0.02904 3.06854 -3.12095 -0.08146 0.79011 2.94759 -1.38865 2.87314 -1.25256 0.69439 -1.34381 0.81367 2.76063 3.14080 -1.06107 1.05991 1.15317 -3.04870 -0.92772 -1.15408 0.92724 3.04822 1.05967 -3.14122 -1.05892 3.04748 -1.15342 0.92888 -0.92838 1.15391 -3.04697 -3.13879 -1.05736 1.06299 1.15625 -3.04551 -0.92516 -1.15105 0.93037 3.05072 1.20009 -0.91506 -2.92780 -0.51392 -2.62907 1.64138 -2.47376 1.69428 -0.31846 -1.73530 0.37312 2.49590 0.00535 2.11376 -2.04664 1.94319 -2.23158 -0.10879 0.63556 -1.40746 2.79229 2.83765 0.79462 -1.28881 -1.37598 2.86418 0.78074 0.50567 2.66771 -1.54068 -1.56345 0.59859 2.67339 2.66626 -1.45489 0.61991 -0.74501 -2.91461 1.31025 1.29446 -0.87514 -2.93347 -2.91479 1.19879 -0.85954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.023191 0.005389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805480e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 10 10 10 10 11 12 12 12 16 16 16 20 20 20 24 24 25 25 25 26 26 26 29 29 29 32 32 2 5 24 3 6 4 7 5 8 9 11 12 16 20 24 13 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 32 33 34 35 36 1.3585 1.3584 1.5478 1.3796 1.0114 1.3573 1.085 1.3796 1.085 1.0113 2.4935 1.511 1.5109 1.511 2.7589 1.108 1.1005 1.1003 1.1002 1.1079 1.1003 1.1079 1.1003 1.1005 1.6069 1.6127 1.1018 1.1095 1.5382 1.1027 1.1053 1.5453 1.5342 1.1038 1.1023 1.102 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 16 10 10 10 13 13 14 10 10 10 17 17 18 10 10 10 21 21 22 1 1 1 11 11 25 24 24 24 27 27 28 24 24 24 30 30 31 25 25 25 32 32 33 26 26 26 29 29 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 5 24 24 3 6 6 4 7 7 5 8 8 4 9 9 12 16 20 16 20 20 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 32 33 34 33 34 34 29 35 36 35 36 36 104.108 127.7096 128.138 111.3756 122.0407 126.2836 106.5314 122.843 130.6232 106.5375 130.6271 122.8332 111.3748 122.0862 126.2742 104.8251 104.8088 104.8382 113.6926 113.6955 113.6861 109.7208 111.8026 111.756 107.5625 107.5666 108.2518 111.7592 109.717 111.7733 107.6314 108.1607 107.624 109.7206 111.7467 111.7963 107.5958 107.57 108.2328 89.2991 121.8797 122.5981 104.212 106.0624 107.5242 116.8619 109.0519 101.9438 106.8094 112.8349 109.1451 111.3398 115.0131 102.6162 106.1635 109.9508 111.8002 105.1428 108.9836 113.7304 109.2822 112.5517 107.0782 105.9689 113.2576 109.5787 112.5632 108.8155 106.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 10 11 24 7 -1 188.5488 -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 5 5 24 24 2 2 24 24 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 12 12 16 16 16 20 20 20 11 11 11 16 16 16 20 20 20 11 11 11 12 12 12 20 20 20 11 11 11 12 12 12 16 16 16 1 1 1 11 11 11 26 26 26 1 1 1 11 11 11 25 25 25 24 24 24 27 27 27 28 28 28 24 24 24 30 30 30 31 31 31 25 25 25 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 2 2 2 2 5 5 5 5 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 6 3 6 4 9 4 9 11 25 26 11 25 26 4 7 4 7 5 8 5 8 1 9 1 9 1 25 26 1 25 26 1 25 26 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 26 35 36 26 35 36 26 35 2.6508 176.727 -175.0644 -0.9883 -2.6285 -177.0631 175.0734 0.6387 87.6471 -18.7047 -163.6524 -89.5352 164.1129 19.1652 -1.7219 178.7932 -175.4913 5.0238 0.0341 -179.4327 179.464 -0.0029 1.6638 175.8141 -178.8178 -4.6675 45.689 169.3005 -79.1478 165.0254 -71.363 40.1887 -76.5802 47.0313 158.583 179.9565 -60.7926 60.73 66.073 -174.676 -53.1535 -66.1236 53.1273 174.6499 60.7086 -179.9845 -60.6778 174.6017 -66.0913 53.2153 -53.197 66.1099 -174.5834 -179.8437 -60.5867 60.9002 66.2443 -174.4988 -53.0119 -65.9556 53.3014 174.7883 68.752 -52.4372 -167.7587 -29.4496 -150.6388 94.0397 -141.7387 97.072 -18.2494 -99.4187 21.3845 143.0109 0.3116 121.1148 -117.2588 111.3403 -127.8565 -6.2301 36.4167 -80.64 159.988 162.5868 45.5301 -73.8419 -78.8364 164.1069 44.7349 28.9703 152.8459 -88.2768 -89.5818 34.2938 153.171 152.7626 -83.3618 35.5154 -42.6851 -166.9943 75.0724 74.1678 -50.1414 -168.0746 -167.0049 68.686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 327 A 327 564 343 66 65 1207.6779261567 36 36 36 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 -0.0272306581 0.000000 1.358530 0.000000 2.261628 1.379553 0.000000 2.261538 2.193416 1.357317 0.000000 1.358400 2.142546 2.193531 1.379587 0.000000 2.079967 1.011353 2.139469 3.172158 3.111533 0.000000 3.287044 2.168895 1.085041 2.222021 3.261858 2.569433 0.000000 3.286897 3.261758 2.222054 1.085040 2.168826 4.218680 2.770273 0.000000 2.080224 3.111775 3.172288 2.139344 1.011271 4.041755 4.218756 2.568980 0.000000 5.552751 5.942060 6.523710 6.546486 5.980791 5.990440 7.113826 7.156351 6.067432 0.000000 3.146857 3.744464 4.556925 4.572434 3.773632 3.891737 5.344784 5.371702 3.948566 2.493491 0.000000 5.923417 6.332724 6.625158 6.436103 6.016367 6.575987 7.192456 6.833076 5.994595 1.511048 3.229378 0.000000 7.022809 7.384302 7.636309 7.465308 7.102177 7.589328 8.139213 7.808673 7.068283 2.154247 4.276884 1.107985 0.000000 5.588216 5.827785 5.936890 5.785652 5.581766 6.112064 6.405630 6.116624 5.667405 2.174746 3.315568 1.100474 1.781718 0.000000 5.831065 6.445001 6.719168 6.319687 5.771275 6.817896 7.401810 6.644928 5.569141 2.174071 3.314172 1.100346 1.781661 1.783339 0.000000 6.357548 6.936308 7.672036 7.624908 6.853163 6.955741 8.354870 8.266291 6.803008 1.510943 3.228988 2.530031 2.835844 3.486949 2.764734 0.000000 6.350399 6.902278 7.798962 7.876539 7.039402 6.791780 8.480519 8.625558 7.056352 2.173918 3.313439 3.486337 3.850685 4.326399 3.765211 1.100215 0.000000 7.415799 7.940510 8.616552 8.574657 7.867944 7.941379 9.245731 9.165837 7.808595 2.154034 4.276451 2.835869 2.693469 3.850853 3.165982 1.107888 1.782214 0.000000 6.273202 7.041329 7.757873 7.532223 6.642752 7.186106 8.540774 8.118011 6.434989 2.174126 3.313300 2.765384 3.166723 3.766519 2.543402 1.100259 1.782033 1.782165 0.000000 6.039094 6.111642 6.693524 6.997041 6.625908 5.951427 7.090804 7.665489 6.916453 1.510975 3.229587 2.530099 2.836326 2.765410 3.486500 2.529876 2.764843 2.835857 3.486344 0.000000 7.127235 7.183617 7.700340 7.985557 7.658719 7.019229 8.044603 8.593367 7.914794 2.154151 4.277007 2.837269 2.695483 3.168316 3.851665 2.834690 3.164655 2.692346 3.849971 1.107945 0.000000 6.028137 6.066497 6.831418 7.265409 6.815539 5.751163 7.229517 8.046846 7.164858 2.173837 3.312689 3.486274 3.851410 3.765499 4.325608 2.765425 2.543773 3.167624 3.765582 1.100275 1.781903 0.000000 5.712762 5.586907 6.014681 6.407979 6.238399 5.432211 6.291769 7.039721 6.640701 2.174591 3.316978 2.764458 3.165396 2.542919 3.765625 3.486837 3.766511 3.850374 4.326508 1.100458 1.781758 1.783054 0.000000 1.547755 2.610246 3.764191 3.766216 2.614877 2.865448 4.732265 4.735521 2.874136 5.235873 2.758919 5.888214 6.972002 5.834578 5.742051 5.701735 5.507198 6.804885 5.548974 5.832125 6.921434 5.641250 5.779213 0.000000 2.757658 3.264167 4.619876 4.990312 4.034220 3.003120 5.399520 6.034925 4.429694 5.780350 3.517183 6.739036 7.758620 6.759345 6.759633 6.098181 5.621695 7.171875 6.116688 6.096124 7.169429 5.617957 6.116718 1.606892 0.000000 2.772340 4.043519 5.008013 4.646633 3.292917 4.429961 6.050657 5.430386 3.039398 5.833568 3.560138 6.387903 7.441870 6.516944 5.985363 5.981080 5.817807 7.072754 5.546107 6.722030 7.748628 6.579660 6.847875 1.612711 2.596836 0.000000 3.208744 3.377163 4.744745 5.328752 4.548760 2.849849 5.382274 6.401219 5.064320 5.370187 3.358670 6.459942 7.420498 6.465292 6.655260 5.755384 5.202683 6.774867 5.969298 5.437771 6.488804 4.845556 5.439970 2.322908 1.101770 3.523431 0.000000 2.985153 3.261337 4.569634 5.043622 4.222700 2.936327 5.263308 6.082933 4.710161 6.801722 4.488329 7.709121 8.745556 7.636679 7.734663 7.190535 6.714622 8.261733 7.214364 7.038833 8.120964 6.549472 6.957419 2.230921 1.109495 3.144411 1.775357 0.000000 3.921726 4.694239 6.004007 6.168644 5.019971 4.529524 6.857009 7.149012 5.146637 6.131170 4.093648 7.165122 8.132716 7.402673 7.054537 6.072284 5.481254 7.123107 5.934304 6.632632 7.635682 6.098070 6.887385 2.443596 1.538186 2.458855 2.212529 2.171728 0.000000 3.362082 4.656814 5.546045 5.078936 3.721686 5.067064 6.599229 5.780991 3.302427 5.207633 3.217359 5.700078 6.707470 5.966711 5.192426 5.203935 5.131647 6.263445 4.638740 6.270965 7.229298 6.215218 6.518280 2.260759 3.284435 1.102694 4.023188 4.042030 2.952969 0.000000 2.960084 4.262210 5.003683 4.418944 3.077481 4.823826 6.067449 5.056508 2.619189 6.614549 4.343028 6.976744 8.041156 7.023015 6.474827 6.834364 6.777831 7.909897 6.319751 7.562405 8.586366 7.513698 7.609420 2.308684 3.436402 1.105329 4.423633 3.728306 3.402152 1.765301 0.000000 3.855689 4.921204 6.061636 5.912634 4.626407 5.052687 7.030766 6.766812 4.496208 6.667636 4.508714 7.460554 8.468868 7.690632 7.132836 6.594101 6.188822 7.665281 6.215106 7.429136 8.438737 7.075053 7.661535 2.465219 2.439797 1.545265 3.419685 2.827298 1.534173 2.183255 2.208670 0.000000 4.338746 5.138430 6.429962 6.563736 5.398743 4.967641 7.286723 7.526182 5.464873 5.375250 3.648586 6.497105 7.396868 6.866330 6.405860 5.138253 4.482731 6.154699 5.013459 5.920517 6.861095 5.364794 6.322032 2.828305 2.165435 2.801461 2.457733 3.066796 1.103833 2.882298 3.867653 2.165773 0.000000 4.829200 5.456419 6.795152 7.063788 5.970845 5.160549 7.577542 8.063328 6.141482 7.012380 5.091901 8.135194 9.068537 8.392711 8.071309 6.870517 6.161748 7.876111 6.786718 7.395047 8.365415 6.743477 7.675148 3.439095 2.223929 3.444578 2.698920 2.473130 1.102327 3.977046 4.277953 2.205899 1.774333 0.000000 4.836543 5.965096 7.073137 6.825047 5.490102 6.117221 8.067319 7.618645 5.210928 7.014034 5.088479 7.801640 8.752088 8.160778 7.383242 6.714781 6.292742 7.733194 6.216487 7.887568 8.832913 7.536547 8.244842 3.432023 3.427665 2.224225 4.307354 3.870054 2.205815 2.432975 2.748558 1.102033 2.480252 2.642404 0.000000 4.075693 5.036172 6.125611 6.002873 4.797569 5.169486 7.054017 6.835244 4.720379 7.635884 5.360006 8.392546 9.429436 8.534470 8.071035 7.651362 7.244267 8.732323 7.292306 8.332957 9.372394 7.963106 8.477173 2.933255 2.784350 2.179964 3.842957 2.725081 2.160380 3.055318 2.409903 1.104690 3.065258 2.467988 1.769317 0.000000 C11H21BIN2(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 0 297.84656999999993 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.1891,.8524,-.0092;-2.3158,1.6672,-1.0889;-2.5059,2.9797,-.7087;-2.5377,2.988,.6482;-2.3652,1.6805,1.0531;-2.1833,1.3309,-2.0334;-2.6101,3.79,-1.4228;-2.6749,3.8069,1.3467;-2.2816,1.3557,2.0071;3.3159,.1261,.0144;.828,-.0415,.0146;3.6315,1.1949,1.0348;4.7284,1.336,1.1013;3.1879,2.1643,.7618;3.2705,.9208,2.0375;3.7957,-1.2511,.4094;3.4674,-2.0186,-.3073;4.9032,-1.2679,.4352;3.4348,-1.5381,1.4084;3.6775,.5121,-1.401;4.7776,.6067,-1.4932;3.3469,-.2454,-2.1272;3.2359,1.4787,-1.6864;-1.8606,-.66,.002;-2.0479,-1.5789,-1.3029;-2.1098,-1.5937,1.2931;-1.3603,-1.3953,-2.1439;-3.0772,-1.4455,-1.6951;-1.9106,-2.9947,-.7177;-1.177,-1.753,1.8591;-2.8465,-1.2019,2.0181;-2.5775,-2.9245,.6621;-.8392,-3.2294,-.5932;-2.3425,-3.7826,-1.3564;-2.3524,-3.8046,1.2859;-3.6738,-2.9051,.5274; 0.5581504 0.2918500 0.2224957 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= 341 341 341 341 341 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -863.365943658878 -863.365943659 1 0.8014 6.722666345192e+02 -4.355564801682e+03 1.612281528005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145483934 LenY= 3145365844 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. 0.8014 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.43D-14 1.00D-09 XBig12= 4.06D+02 1.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.43D-14 1.00D-09 XBig12= 4.33D+01 1.09D+00. 108 vectors produced by pass 2 Test12= 3.43D-14 1.00D-09 XBig12= 1.89D+00 3.63D-01. 108 vectors produced by pass 3 Test12= 3.43D-14 1.00D-09 XBig12= 3.26D-02 2.74D-02. 108 vectors produced by pass 4 Test12= 3.43D-14 1.00D-09 XBig12= 4.19D-04 2.12D-03. 108 vectors produced by pass 5 Test12= 3.43D-14 1.00D-09 XBig12= 4.38D-06 2.42D-04. 108 vectors produced by pass 6 Test12= 3.43D-14 1.00D-09 XBig12= 3.93D-08 2.36D-05. 55 vectors produced by pass 7 Test12= 3.43D-14 1.00D-09 XBig12= 3.12D-10 1.21D-06. 9 vectors produced by pass 8 Test12= 3.43D-14 1.00D-09 XBig12= 2.47D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 3.43D-14 1.00D-09 XBig12= 1.89D-14 9.82D-09. 1 vectors produced by pass 10 Test12= 3.43D-14 1.00D-09 XBig12= 1.71D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 9.92D-15 Solved reduced A of dimension 824 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.211 -24.004 193.940 0.170 -0.167 150.016 293.790 -12.959 194.949 -0.019 -0.337 182.753 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 C N C C N H H H H C I C H H H C H H H C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00938 0.03214 -0.00150 -0.00188 0.03185 -0.00173 -0.00031 -0.00030 -0.00173 0.22534 0.00027 -0.01732 0.00955 0.00169 0.00168 -0.01788 0.00162 0.00920 0.00162 -0.01750 0.00944 0.00167 0.00166 0.04545 -0.01335 -0.01444 0.00314 0.00590 0.00002 0.00591 0.00265 0.00276 -0.00004 -0.00019 -0.00003 -0.00010 -10.54572 10.38350 -1.68568 -2.11541 10.29239 -7.71367 -1.39588 -1.33512 -7.75115 253.32447 0.24265 -19.47149 42.69627 7.54906 7.50382 -20.09958 7.25123 41.13099 7.23355 -19.67480 42.19706 7.46466 7.39895 65.19762 -15.01118 -16.23667 14.05671 26.38601 0.02463 26.42438 11.85903 3.10491 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Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C11H21BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.84656999999993 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.4938,.6199,-1.2373;-2.7844,-.5775,-1.8095;-2.8136,-.4833,-3.1856;-2.5719,.8174,-3.4888;-2.4021,1.4756,-2.2883;-2.8649,-1.4265,-1.2659;-3.0091,-1.3343,-3.8296;-2.5158,1.3205,-4.4486;-2.1488,2.4474,-2.1693;2.849,-.1894,.0406;.4063,.3015,-.0579;3.4278,.4813,-1.1836;4.5223,.313,-1.2198;2.9986,.0767,-2.1127;3.2592,1.5686,-1.171;3.3131,.4197,1.3431;2.8013,-.0282,2.208;4.4,.2471,1.4701;3.1431,1.5064,1.369;2.9423,-1.6971,.0082;4.0051,-2.0069,.0515;2.4269,-2.1559,.8652;2.5123,-2.1134,-.9153;-2.263,.9209,.2633;-2.7642,-.0797,1.4164;-2.3047,2.4162,.8659;-2.2493,-1.0509,1.4912;-3.8411,-.2984,1.2632;-2.5992,.7823,2.6796;-1.2888,2.8245,.9968;-2.8555,3.1522,.2522;-2.9701,2.2059,2.2446;-1.541,.761,2.9932;-3.1979,.4325,3.5366;-2.6788,2.9649,2.9887;-4.0679,2.2718,2.1398; chk=81_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 14 12 12 14 1 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 878 A 778 A 778 1180 878 66 65 1207.6779261567 36 36 36 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 -0.0272306581 0.000000 1.358530 0.000000 2.261628 1.379553 0.000000 2.261538 2.193416 1.357317 0.000000 1.358400 2.142546 2.193531 1.379587 0.000000 2.079967 1.011353 2.139469 3.172158 3.111533 0.000000 3.287044 2.168895 1.085041 2.222021 3.261858 2.569433 0.000000 3.286897 3.261758 2.222054 1.085040 2.168826 4.218680 2.770273 0.000000 2.080224 3.111775 3.172288 2.139344 1.011271 4.041755 4.218756 2.568980 0.000000 5.552751 5.942060 6.523710 6.546486 5.980791 5.990440 7.113826 7.156351 6.067432 0.000000 3.146857 3.744464 4.556925 4.572434 3.773632 3.891737 5.344784 5.371702 3.948566 2.493491 0.000000 5.923417 6.332724 6.625158 6.436103 6.016367 6.575987 7.192456 6.833076 5.994595 1.511048 3.229378 0.000000 7.022809 7.384302 7.636309 7.465308 7.102177 7.589328 8.139213 7.808673 7.068283 2.154247 4.276884 1.107985 0.000000 5.588216 5.827785 5.936890 5.785652 5.581766 6.112064 6.405630 6.116624 5.667405 2.174746 3.315568 1.100474 1.781718 0.000000 5.831065 6.445001 6.719168 6.319687 5.771275 6.817896 7.401810 6.644928 5.569141 2.174071 3.314172 1.100346 1.781661 1.783339 0.000000 6.357548 6.936308 7.672036 7.624908 6.853163 6.955741 8.354870 8.266291 6.803008 1.510943 3.228988 2.530031 2.835844 3.486949 2.764734 0.000000 6.350399 6.902278 7.798962 7.876539 7.039402 6.791780 8.480519 8.625558 7.056352 2.173918 3.313439 3.486337 3.850685 4.326399 3.765211 1.100215 0.000000 7.415799 7.940510 8.616552 8.574657 7.867944 7.941379 9.245731 9.165837 7.808595 2.154034 4.276451 2.835869 2.693469 3.850853 3.165982 1.107888 1.782214 0.000000 6.273202 7.041329 7.757873 7.532223 6.642752 7.186106 8.540774 8.118011 6.434989 2.174126 3.313300 2.765384 3.166723 3.766519 2.543402 1.100259 1.782033 1.782165 0.000000 6.039094 6.111642 6.693524 6.997041 6.625908 5.951427 7.090804 7.665489 6.916453 1.510975 3.229587 2.530099 2.836326 2.765410 3.486500 2.529876 2.764843 2.835857 3.486344 0.000000 7.127235 7.183617 7.700340 7.985557 7.658719 7.019229 8.044603 8.593367 7.914794 2.154151 4.277007 2.837269 2.695483 3.168316 3.851665 2.834690 3.164655 2.692346 3.849971 1.107945 0.000000 6.028137 6.066497 6.831418 7.265409 6.815539 5.751163 7.229517 8.046846 7.164858 2.173837 3.312689 3.486274 3.851410 3.765499 4.325608 2.765425 2.543773 3.167624 3.765582 1.100275 1.781903 0.000000 5.712762 5.586907 6.014681 6.407979 6.238399 5.432211 6.291769 7.039721 6.640701 2.174591 3.316978 2.764458 3.165396 2.542919 3.765625 3.486837 3.766511 3.850374 4.326508 1.100458 1.781758 1.783054 0.000000 1.547755 2.610246 3.764191 3.766216 2.614877 2.865448 4.732265 4.735521 2.874136 5.235873 2.758919 5.888214 6.972002 5.834578 5.742051 5.701735 5.507198 6.804885 5.548974 5.832125 6.921434 5.641250 5.779213 0.000000 2.757658 3.264167 4.619876 4.990312 4.034220 3.003120 5.399520 6.034925 4.429694 5.780350 3.517183 6.739036 7.758620 6.759345 6.759633 6.098181 5.621695 7.171875 6.116688 6.096124 7.169429 5.617957 6.116718 1.606892 0.000000 2.772340 4.043519 5.008013 4.646633 3.292917 4.429961 6.050657 5.430386 3.039398 5.833568 3.560138 6.387903 7.441870 6.516944 5.985363 5.981080 5.817807 7.072754 5.546107 6.722030 7.748628 6.579660 6.847875 1.612711 2.596836 0.000000 3.208744 3.377163 4.744745 5.328752 4.548760 2.849849 5.382274 6.401219 5.064320 5.370187 3.358670 6.459942 7.420498 6.465292 6.655260 5.755384 5.202683 6.774867 5.969298 5.437771 6.488804 4.845556 5.439970 2.322908 1.101770 3.523431 0.000000 2.985153 3.261337 4.569634 5.043622 4.222700 2.936327 5.263308 6.082933 4.710161 6.801722 4.488329 7.709121 8.745556 7.636679 7.734663 7.190535 6.714622 8.261733 7.214364 7.038833 8.120964 6.549472 6.957419 2.230921 1.109495 3.144411 1.775357 0.000000 3.921726 4.694239 6.004007 6.168644 5.019971 4.529524 6.857009 7.149012 5.146637 6.131170 4.093648 7.165122 8.132716 7.402673 7.054537 6.072284 5.481254 7.123107 5.934304 6.632632 7.635682 6.098070 6.887385 2.443596 1.538186 2.458855 2.212529 2.171728 0.000000 3.362082 4.656814 5.546045 5.078936 3.721686 5.067064 6.599229 5.780991 3.302427 5.207633 3.217359 5.700078 6.707470 5.966711 5.192426 5.203935 5.131647 6.263445 4.638740 6.270965 7.229298 6.215218 6.518280 2.260759 3.284435 1.102694 4.023188 4.042030 2.952969 0.000000 2.960084 4.262210 5.003683 4.418944 3.077481 4.823826 6.067449 5.056508 2.619189 6.614549 4.343028 6.976744 8.041156 7.023015 6.474827 6.834364 6.777831 7.909897 6.319751 7.562405 8.586366 7.513698 7.609420 2.308684 3.436402 1.105329 4.423633 3.728306 3.402152 1.765301 0.000000 3.855689 4.921204 6.061636 5.912634 4.626407 5.052687 7.030766 6.766812 4.496208 6.667636 4.508714 7.460554 8.468868 7.690632 7.132836 6.594101 6.188822 7.665281 6.215106 7.429136 8.438737 7.075053 7.661535 2.465219 2.439797 1.545265 3.419685 2.827298 1.534173 2.183255 2.208670 0.000000 4.338746 5.138430 6.429962 6.563736 5.398743 4.967641 7.286723 7.526182 5.464873 5.375250 3.648586 6.497105 7.396868 6.866330 6.405860 5.138253 4.482731 6.154699 5.013459 5.920517 6.861095 5.364794 6.322032 2.828305 2.165435 2.801461 2.457733 3.066796 1.103833 2.882298 3.867653 2.165773 0.000000 4.829200 5.456419 6.795152 7.063788 5.970845 5.160549 7.577542 8.063328 6.141482 7.012380 5.091901 8.135194 9.068537 8.392711 8.071309 6.870517 6.161748 7.876111 6.786718 7.395047 8.365415 6.743477 7.675148 3.439095 2.223929 3.444578 2.698920 2.473130 1.102327 3.977046 4.277953 2.205899 1.774333 0.000000 4.836543 5.965096 7.073137 6.825047 5.490102 6.117221 8.067319 7.618645 5.210928 7.014034 5.088479 7.801640 8.752088 8.160778 7.383242 6.714781 6.292742 7.733194 6.216487 7.887568 8.832913 7.536547 8.244842 3.432023 3.427665 2.224225 4.307354 3.870054 2.205815 2.432975 2.748558 1.102033 2.480252 2.642404 0.000000 4.075693 5.036172 6.125611 6.002873 4.797569 5.169486 7.054017 6.835244 4.720379 7.635884 5.360006 8.392546 9.429436 8.534470 8.071035 7.651362 7.244267 8.732323 7.292306 8.332957 9.372394 7.963106 8.477173 2.933255 2.784350 2.179964 3.842957 2.725081 2.160380 3.055318 2.409903 1.104690 3.065258 2.467988 1.769317 0.000000 C11H21BIN2(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 0 297.84656999999993 AuxInfo=1/0/N:29,32,25,26,3,4,1,24,2,5;12,16,20,10,11/E:(1,2)(3,4)(5,6)(9,10);(1,2,3)/CRV:5.3,6.3,7.3;/rA:36nC3NC3C3NHHHHCICHHHCHHHCHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s12;s12;s12;s10;s16;s16;s16;s10;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26s29;s29;s29;s32;s32;/rC:-2.1891,.8524,-.0092;-2.3158,1.6672,-1.0889;-2.5059,2.9797,-.7087;-2.5377,2.988,.6482;-2.3652,1.6805,1.0531;-2.1833,1.3309,-2.0334;-2.6101,3.79,-1.4228;-2.6749,3.8069,1.3467;-2.2816,1.3557,2.0071;3.3159,.1261,.0144;.828,-.0415,.0146;3.6315,1.1949,1.0348;4.7284,1.336,1.1013;3.1879,2.1643,.7618;3.2705,.9208,2.0375;3.7957,-1.2511,.4094;3.4674,-2.0186,-.3073;4.9032,-1.2679,.4352;3.4348,-1.5381,1.4084;3.6775,.5121,-1.401;4.7776,.6067,-1.4932;3.3469,-.2454,-2.1272;3.2359,1.4787,-1.6864;-1.8606,-.66,.002;-2.0479,-1.5789,-1.3029;-2.1098,-1.5937,1.2931;-1.3603,-1.3953,-2.1439;-3.0772,-1.4455,-1.6951;-1.9106,-2.9947,-.7177;-1.177,-1.753,1.8591;-2.8465,-1.2019,2.0181;-2.5775,-2.9245,.6621;-.8392,-3.2294,-.5932;-2.3425,-3.7826,-1.3564;-2.3524,-3.8046,1.2859;-3.6738,-2.9051,.5274; 0.5581504 0.2918500 0.2224957 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= 863 863 863 863 863 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -863.690764480110 -863.833586593696 -0.142822113585 -863.982215186450 -0.148628592754 -863.982507633709 -0.000292447259 -863.982565096319 -0.000057462610 -863.982573129013 -0.000008032694 -863.982574046504 -0.000000917491 -863.982574263271 -0.000000216767 -863.982574309291 -0.000000046020 -863.982574321012 -0.000000011721 -863.982574324606 -0.000000003594 -863.982574325420 -0.000000000814 -863.982574325535 -0.000000000115 -863.982574325591 -0.000000000056 -863.982574325590 0.000000000001 -863.982574326 15 0.8023 6.763116394743e+02 -4.360752251498e+03 1.612807342200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144167244 LenY= 3143395482 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. 0.8023 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 C N C C N H H H H C I C H H H C H H H C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00981 0.01395 -0.00220 -0.00243 0.01361 -0.00169 -0.00033 -0.00032 -0.00170 0.13950 0.00096 -0.01147 0.01019 0.00175 0.00173 -0.01200 0.00167 0.00978 0.00167 -0.01167 0.01006 0.00172 0.00171 0.01411 -0.00919 -0.00997 0.00331 0.00630 -0.00009 0.00621 0.00279 0.00206 -0.00006 -0.00021 0.00001 -0.00012 -11.02401 4.50854 -2.47180 -2.72779 4.39594 -7.53779 -1.47638 -1.41190 -7.59419 156.82296 0.86163 -12.89949 45.55359 7.83642 7.75089 -13.48531 7.47760 43.73472 7.46839 -13.11723 44.98201 7.69766 7.66559 20.24572 -10.32615 -11.21107 14.80162 28.15231 -0.10234 27.74344 12.48071 2.31571 -0.25111 -0.95505 0.03946 -0.53739 -3.93364 1.60876 -0.88200 -0.97334 1.56858 -2.68967 -0.52681 -0.50380 -2.70980 55.95833 0.30745 -4.60286 16.25465 2.79623 2.76571 -4.81190 2.66819 15.60563 2.66491 -4.68055 16.05070 2.74672 2.73527 7.22418 -3.68463 -4.00039 5.28159 10.04544 -0.03652 9.89955 4.45343 0.82630 -0.08960 -0.34078 0.01408 -0.19175 -3.67721 1.50389 -0.82450 -0.90989 1.46633 -2.51434 -0.49247 -0.47096 -2.53315 52.31051 0.28741 -4.30281 15.19504 2.61395 2.58542 -4.49822 2.49426 14.58833 2.49119 -4.37544 15.00439 2.56766 2.55696 6.75325 -3.44443 -3.73961 4.93729 9.39060 -0.03414 9.25421 4.16312 0.77244 -0.08376 -0.31857 0.01316 -0.17925 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 0.036233 0.226359 0.014582 0.013722 0.229240 -0.002919 -0.001267 -0.001223 -0.003224 0.614073 -0.073291 -0.006361 0.000753 -0.003580 -0.003470 -0.003923 -0.003223 0.001866 -0.003296 -0.005718 0.001042 -0.003384 -0.003587 0.187264 0.005324 0.005165 -0.002595 -0.000976 -0.001947 -0.002315 -0.001894 -0.002780 -0.001214 -0.000846 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0.001577 -0.000500 0.000727 0.021959 -0.000286 0.001253 -0.000734 0.001267 0.000973 -0.000941 0.001345 0.002234 -0.000875 0.000503 0.000656 0.002383 0.001743 0.005918 0.002117 -0.000940 0.013075 -0.001820 0.000605 -0.000617 0.000683 0.000153 0.000028 0.005583 0.003179 -0.000449 0.000720 0.002709 -0.000739 0.001494 0.001516 -0.008254 -0.004688 -0.001056 -0.000010 0.011626 0.001820 0.000401 -0.000484 0.002732 0.000528 0.001110 -0.002298 0.000413 -0.000159 0.000255 -0.000110 -0.000301 0.001840 -0.001241 -0.000023 0.000306 0.004513 0.004756 -0.002670 0.002558 -0.004677 -0.000094 -0.000383 0.010432 0.004476 0.005178 0.005488 -0.004924 0.001551 -0.002114 -0.007048 -0.005188 -0.002325 0.001897 -0.007083 0.000900 -0.000687 0.000837 0.003117 0.003414 0.001479 -0.004363 -0.002570 0.000836 0.001190 0.001023 -0.001030 -0.000678 -0.6161 0.7875 -0.0166 -0.0254 0.0012 0.9997 0.7873 0.6163 0.0193 -0.0584 -0.0358 0.0943 -7.843 -4.81 12.652 -2.798 -1.716 4.515 -2.616 -1.604 4.22 1 C 13 -0.1128 0.5466 0.8298 -0.1402 0.818 -0.5579 0.9837 0.1792 0.0157 -0.1214 -0.1165 0.2379 -4.682 -4.492 9.175 -1.671 -1.603 3.274 -1.562 -1.499 3.06 2 N 14 -0.121 0.1339 0.9836 -0.3148 0.9345 -0.1659 0.9414 0.3297 0.071 -0.0109 -0.0065 0.0174 -1.461 -0.869 2.329 -0.521 -0.31 0.831 -0.487 -0.29 0.777 3 C 13 0.0703 -0.1161 0.9907 -0.3066 0.9426 0.1322 0.9492 0.313 -0.0307 -0.0102 -0.0057 0.0159 -1.365 -0.766 2.131 -0.487 -0.273 0.76 -0.455 -0.255 0.711 4 C 13 0.059 -0.5327 0.8443 -0.1628 0.8293 0.5346 0.9849 0.169 0.0378 -0.1225 -0.1175 0.24 -4.723 -4.532 9.255 -1.685 -1.617 3.303 -1.575 -1.512 3.087 5 N 14 -0.0729 0.968 -0.2402 0.9904 0.0986 0.0965 -0.1171 0.2309 0.9659 -0.009 -0.0031 0.0121 -4.797 -1.652 6.448 -1.712 -0.589 2.301 -1.6 -0.551 2.151 6 H 1 -0.2837 0.5225 0.804 0.9495 0.2705 0.1592 -0.1343 0.8086 -0.5729 -0.0023 -0.0013 0.0036 -1.224 -0.679 1.903 -0.437 -0.242 0.679 -0.408 -0.226 0.635 7 H 1 0.243 -0.5111 0.8245 0.9563 0.2689 -0.1151 -0.1629 0.8164 0.554 -0.0022 -0.0013 0.0035 -1.18 -0.691 1.871 -0.421 -0.247 0.668 -0.394 -0.231 0.624 8 H 1 -0.0927 0.9693 0.2276 0.995 0.0988 -0.0152 0.0372 -0.2251 0.9736 -0.0091 -0.0032 0.0123 -4.832 -1.705 6.536 -1.724 -0.608 2.332 -1.612 -0.569 2.18 9 H 1 -0.0274 0.3999 0.9162 -0.0623 0.914 -0.4008 0.9977 0.068 2.0E-4 -0.3093 -0.309 0.6184 -41.508 -41.47 82.979 -14.811 -14.798 29.609 -13.846 -13.833 27.679 10 C 13 0.9946 0.1036 1.0E-4 -0.1022 0.9809 0.1654 0.017 -0.1645 0.9862 -0.0745 0.0361 0.0384 -8.006 3.876 4.13 -2.857 1.383 1.474 -2.67 1.293 1.377 11 I 127 0.9418 -0.1874 -0.279 -0.0675 0.7076 -0.7033 0.3292 0.6813 0.6538 -0.0091 -0.0073 0.0164 -1.226 -0.973 2.199 -0.437 -0.347 0.785 -0.409 -0.325 0.734 12 C 13 0.0497 -0.6998 0.7126 0.8134 -0.3856 -0.4354 0.5795 0.6013 0.5501 -0.0049 -0.0027 0.0075 -2.599 -1.426 4.025 -0.928 -0.509 1.436 -0.867 -0.476 1.343 13 H 1 0.2323 -0.3667 0.9009 0.9726 0.0805 -0.218 0.0074 0.9268 0.3754 -0.0058 -0.0035 0.0092 -3.079 -1.844 4.923 -1.099 -0.658 1.757 -1.027 -0.615 1.642 14 H 1 0.1605 0.9004 -0.4044 0.9858 -0.1667 0.0202 0.0493 0.4019 0.9144 -0.0058 -0.0034 0.0092 -3.072 -1.836 4.908 -1.096 -0.655 1.751 -1.025 -0.612 1.637 15 H 1 0.897 0.429 -0.1067 -0.0156 0.272 0.9622 -0.4418 0.8614 -0.2507 -0.0087 -0.0072 0.0159 -1.173 -0.966 2.138 -0.418 -0.345 0.763 -0.391 -0.322 0.713 16 C 13 0.2264 -0.0755 0.9711 0.9624 0.1713 -0.211 -0.1504 0.9823 0.1115 -0.0058 -0.0034 0.0092 -3.089 -1.806 4.895 -1.102 -0.644 1.747 -1.03 -0.602 1.633 17 H 1 -0.017 0.2701 0.9627 0.7444 0.6462 -0.1681 -0.6675 0.7138 -0.212 -0.0049 -0.0027 0.0076 -2.59 -1.455 4.045 -0.924 -0.519 1.443 -0.864 -0.485 1.349 18 H 1 -0.2526 0.5684 0.783 0.958 0.2604 0.12 -0.1357 0.7805 -0.6103 -0.0058 -0.0034 0.0092 -3.09 -1.799 4.889 -1.103 -0.642 1.745 -1.031 -0.6 1.631 19 H 1 0.9294 -0.016 0.3687 -0.0761 0.9692 0.234 -0.3611 -0.2456 0.8996 -0.009 -0.0073 0.0163 -1.212 -0.973 2.185 -0.432 -0.347 0.78 -0.404 -0.325 0.729 20 C 13 -0.0657 0.9679 0.2427 0.794 -0.0965 0.6001 -0.6043 -0.2321 0.7622 -0.0049 -0.0027 0.0076 -2.597 -1.437 4.034 -0.927 -0.513 1.439 -0.866 -0.479 1.345 21 H 1 0.1544 0.9812 -0.1162 0.9841 -0.1422 0.1067 -0.0881 0.1308 0.9875 -0.0058 -0.0034 0.0092 -3.077 -1.828 4.905 -1.098 -0.652 1.75 -1.026 -0.61 1.636 22 H 1 -0.2582 0.7801 0.5699 0.9655 0.1873 0.1811 -0.0345 -0.597 0.8015 -0.0058 -0.0034 0.0092 -3.073 -1.839 4.913 -1.097 -0.656 1.753 -1.025 -0.614 1.639 23 H 1 -0.0408 -5.0E-4 0.9992 -0.0782 0.9969 -0.0027 0.9961 0.0783 0.0407 -0.0972 -0.0922 0.1895 -16.65 -15.79 32.439 -5.941 -5.634 11.575 -5.554 -5.267 10.821 24 B 11 -0.0255 0.9591 0.2819 -0.2485 -0.2792 0.9275 0.9683 -0.0464 0.2455 -0.004 -0.0018 0.0058 -0.538 -0.24 0.778 -0.192 -0.086 0.278 -0.179 -0.08 0.26 25 C 13 0.0361 -0.5241 0.8509 -0.1787 0.8343 0.5215 0.9832 0.1709 0.0635 -0.0036 -0.0019 0.0054 -0.477 -0.249 0.726 -0.17 -0.089 0.259 -0.159 -0.083 0.242 26 C 13 0.7058 0.6622 -0.2514 0.7019 -0.6061 0.3741 -0.0954 0.4405 0.8927 -0.0031 -0.0022 0.0053 -1.66 -1.184 2.844 -0.592 -0.422 1.015 -0.554 -0.395 0.949 27 H 1 -0.4905 -0.5344 0.6883 0.7618 -0.6465 0.041 0.4231 0.5445 0.7242 -0.0034 -0.0019 0.0053 -1.829 -1.016 2.845 -0.653 -0.362 1.015 -0.61 -0.339 0.949 28 H 1 -0.5153 -0.1139 0.8494 0.8415 -0.2551 0.4763 0.1624 0.9602 0.2273 -0.0026 -0.0019 0.0045 -0.349 -0.261 0.61 -0.125 -0.093 0.218 -0.116 -0.087 0.203 29 C 13 0.0839 0.7978 0.5971 0.9812 0.0383 -0.1891 0.1737 -0.6017 0.7796 -0.0034 -0.0026 0.0059 -1.794 -1.369 3.163 -0.64 -0.488 1.129 -0.598 -0.457 1.055 30 H 1 0.9319 -0.197 0.3047 0.017 0.8625 0.5057 -0.3624 -0.4661 0.8071 -0.0029 -0.002 0.005 -1.563 -1.08 2.643 -0.558 -0.385 0.943 -0.521 -0.36 0.881 31 H 1 0.9543 -0.2316 -0.1889 0.1556 -0.1545 0.9757 0.2551 0.9605 0.1114 -0.0034 -0.0024 0.0058 -0.457 -0.323 0.78 -0.163 -0.115 0.278 -0.152 -0.108 0.26 32 C 13 -0.0373 -0.2208 0.9746 0.9827 0.169 0.0759 -0.1814 0.9606 0.2107 -0.0022 -0.0014 0.0036 -1.188 -0.734 1.922 -0.424 -0.262 0.686 -0.396 -0.245 0.641 33 H 1 -0.2242 -0.2743 0.9352 0.958 -0.2381 0.1598 0.1789 0.9317 0.3161 -0.0013 -9.0E-4 0.0022 -0.692 -0.496 1.187 -0.247 -0.177 0.424 -0.231 -0.165 0.396 34 H 1 -0.3422 0.3569 0.8692 0.9179 -0.0705 0.3904 0.2006 0.9315 -0.3035 -0.0013 -0.001 0.0023 -0.698 -0.533 1.231 -0.249 -0.19 0.439 -0.233 -0.178 0.411 35 H 1 PT13729.800S 2024-09-22T02:00:11.000 -14.51238 -14.51214 -10.36318 -10.35066 -10.34989 -10.30335 -10.26393 -10.26349 -10.26208 -10.25591 -10.25348 -10.23732 -10.23717 -6.90109 -6.80815 -4.91888 -4.91012 -4.91004 -1.95311 -1.95079 -1.95072 -1.94314 -1.94314 -1.16321 -1.03123 -0.89828 -0.89342 -0.87886 -0.77729 -0.77407 -0.77281 -0.77184 -0.73769 -0.73376 -0.71276 -0.67523 -0.62932 -0.61564 -0.60235 -0.57133 -0.55898 -0.55651 -0.54858 -0.53023 -0.52807 -0.51933 -0.51344 -0.51302 -0.47223 -0.45954 -0.45860 -0.43512 -0.43225 -0.43214 -0.40914 -0.40902 -0.39764 -0.39458 -0.38078 -0.37662 -0.36824 -0.35262 -0.32625 -0.29364 -0.29304 -0.19202 0.03046 0.07290 0.08790 0.11248 0.11283 0.12332 0.12462 0.14173 0.14564 0.15510 0.16771 0.17032 0.17197 0.17365 0.17435 0.18501 0.18730 0.19076 0.20075 0.20431 0.20966 0.21205 0.22140 0.22365 0.22551 0.23064 0.23219 0.23758 0.24069 0.24366 0.25347 0.25674 0.26291 0.26696 0.27074 0.27717 0.28584 0.28976 0.29539 0.30040 0.30705 0.31155 0.31851 0.32425 0.33173 0.33885 0.34121 0.34685 0.35355 0.35935 0.36827 0.37275 0.37836 0.38668 0.39097 0.39644 0.40176 0.40296 0.41100 0.42806 0.43246 0.43962 0.44136 0.45254 0.45505 0.45713 0.46428 0.46711 0.46952 0.47965 0.48282 0.48624 0.49267 0.49598 0.49884 0.50353 0.50876 0.51331 0.51802 0.52076 0.52394 0.52653 0.52789 0.53230 0.53576 0.53624 0.54064 0.54404 0.54558 0.55112 0.55225 0.55765 0.55941 0.56854 0.57226 0.57990 0.58293 0.59085 0.59633 0.60259 0.60814 0.61145 0.61357 0.61674 0.62633 0.63128 0.64164 0.64769 0.66929 0.67194 0.67723 0.69016 0.70657 0.71961 0.72900 0.73196 0.74377 0.74813 0.75756 0.76378 0.76558 0.78013 0.78790 0.79080 0.79850 0.80608 0.81873 0.82826 0.83349 0.84058 0.84798 0.86515 0.87263 0.87834 0.88307 0.90010 0.91061 0.91581 0.93527 0.93911 0.94371 0.95152 0.95723 0.96098 0.96697 0.97372 0.98784 0.99067 0.99348 1.00007 1.00578 1.01213 1.01269 1.01726 1.02302 1.03214 1.04055 1.04415 1.04936 1.05171 1.06123 1.06263 1.06655 1.07048 1.07592 1.08049 1.09029 1.09421 1.10034 1.10226 1.11186 1.11829 1.13485 1.14692 1.15285 1.15713 1.16515 1.17520 1.17844 1.18542 1.19895 1.20485 1.21084 1.21888 1.22516 1.23572 1.24040 1.24571 1.24680 1.24832 1.25139 1.26142 1.26563 1.26963 1.27814 1.28213 1.28857 1.29144 1.29876 1.31342 1.31886 1.32446 1.33038 1.33719 1.34852 1.35281 1.35904 1.36560 1.37090 1.37862 1.38423 1.38773 1.39096 1.39681 1.40604 1.41112 1.41446 1.42681 1.43672 1.43927 1.45888 1.46731 1.47529 1.48125 1.48873 1.50162 1.50629 1.51133 1.52110 1.52516 1.52911 1.53330 1.54328 1.54379 1.55280 1.55807 1.55926 1.56219 1.56888 1.57836 1.58494 1.58930 1.59356 1.60137 1.60510 1.60815 1.61604 1.61796 1.63187 1.64140 1.65032 1.66625 1.67922 1.68159 1.68504 1.69722 1.70209 1.71426 1.72416 1.73170 1.73994 1.74422 1.75150 1.76107 1.76593 1.78331 1.78394 1.79166 1.79386 1.80610 1.81105 1.82139 1.83186 1.84359 1.85207 1.85655 1.86379 1.88397 1.89161 1.90620 1.93152 1.94328 1.95123 1.97395 1.99475 1.99958 2.01225 2.03100 2.03341 2.04647 2.05219 2.06392 2.07169 2.10092 2.11118 2.12317 2.15629 2.18368 2.18519 2.21438 2.21556 2.21969 2.22288 2.24052 2.25671 2.27813 2.29031 2.30585 2.31660 2.31864 2.32164 2.32880 2.35256 2.38438 2.40271 2.41858 2.42359 2.45438 2.47649 2.49580 2.49664 2.49969 2.52008 2.54036 2.56842 2.58420 2.59065 2.59585 2.59706 2.60432 2.60917 2.63441 2.64263 2.65332 2.65399 2.67679 2.68505 2.68657 2.71252 2.72903 2.73337 2.74167 2.75333 2.75583 2.77432 2.78985 2.79250 2.79971 2.81228 2.81527 2.82170 2.82730 2.83743 2.85017 2.87300 2.87591 2.88476 2.89240 2.89297 2.91699 2.91910 2.92037 2.92111 2.92943 2.96214 2.96441 2.97224 2.98214 2.99599 2.99826 3.00539 3.00856 3.01902 3.03526 3.03870 3.04546 3.04843 3.05207 3.05399 3.06045 3.06491 3.07668 3.08078 3.08658 3.09018 3.09822 3.11252 3.12665 3.13194 3.13836 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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) GINC-BERON213 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-863.9825743 S2=0.802262 S2-1=0. 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