Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 70 71 355 (5D, 7F) def2SVP 99 99 C1[X(C12H15BN7)] C1[X(C12H15BN7)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 252.98629999999991 0 2 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-2.9862,-.2208,-.0002;-5.155,-.4283,.6725;-5.1549,-.4271,-.6736;-5.9967,-.5585,1.3513;-5.9966,-.556,-1.3527;-3.8943,.0076,1.1243;-3.5492,-.3654,2.0003;-3.8942,.0096,-1.1244;-3.549,-.3618,-2.0011;.9004,-.7101,-.0003;-1.5939,.6609,.0006;-1.8818,1.8591,.0016;2.1975,2.0182,.0013;2.9377,1.8369,-1.2192;3.4949,.8876,-1.1882;2.2414,1.792,-2.0692;3.6618,2.6578,-1.4068;1.1368,2.9038,.0023;.5667,2.9585,-.9287;.5674,2.957,.9338;2.9385,1.835,1.221;2.2428,1.789,2.0713;3.4955,.8856,1.1881;3.6629,2.6554,1.4093;-.8673,.3154,-1.289;-.8675,.3132,1.2898;.2409,-.3083,-1.2509;.7682,-.5838,-2.1844;.2407,-.3104,1.2508;.7678,-.5876,2.184;2.0671,-1.453,-.0009;2.7215,-1.8447,-1.2129;2.7211,-1.8472,1.2106;3.2709,-2.1564,-2.1867;3.2701,-2.161,2.1839; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=12_p_TMA.log chk=12_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 1 0 1 0 0 0 2 2 -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 R38 R39 R40 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 18 18 21 21 21 22 25 26 27 29 31 31 32 33 6 8 11 3 4 6 5 8 7 9 27 29 31 12 25 26 19 20 14 18 21 15 16 17 32 28 19 20 22 23 24 30 27 29 28 30 32 33 34 35 1.4634 1.4634 1.6479 1.3461 1.0891 1.4083 1.0891 1.4083 1.0127 1.0127 1.4698 1.4698 1.3831 1.2323 1.52 1.52 2.8408 2.8413 1.4389 1.3818 1.4389 1.1012 1.0996 1.1105 2.8398 2.7979 1.093 1.093 1.0996 1.1012 1.1105 2.7993 1.2722 1.2722 1.107 1.107 1.4321 1.4321 1.1607 1.1607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 27 27 29 1 1 1 12 12 25 11 11 19 14 14 18 13 13 13 15 15 16 14 14 13 13 19 12 12 13 13 13 22 22 23 21 11 11 10 10 25 16 10 10 26 22 10 10 32 15 15 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 16 18 18 18 19 20 21 21 21 21 21 21 22 25 26 27 27 27 28 29 29 29 30 31 31 31 32 32 8 11 11 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 12 25 26 25 26 26 19 20 20 18 21 21 15 16 17 16 17 17 32 28 19 20 20 18 18 22 23 24 23 24 24 30 27 29 25 28 28 27 26 30 30 29 32 33 33 31 34 100.4118 116.1288 116.129 128.5631 108.6919 121.929 128.5632 108.692 121.9289 105.1105 113.3142 117.9377 105.1104 113.3142 117.9378 116.6495 121.6675 121.6673 108.8332 106.3696 106.3698 109.473 109.4721 116.048 100.0578 100.0556 38.2675 118.4434 115.9808 118.4447 110.1834 109.5736 112.6745 107.8802 108.184 108.2078 133.7409 113.5709 115.5811 115.5813 116.8511 98.6998 98.6677 109.5741 110.182 112.6759 107.8809 108.2075 108.183 113.5773 120.1595 120.1594 123.3917 115.8307 120.7775 90.2739 123.3918 115.8303 120.7778 90.2515 122.1885 122.1905 115.5962 81.6007 97.8633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 31 31 31 31 32 33 32 33 34 35 34 35 15 21 15 21 -1 -1 -2 -2 179.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6567 179.0695 181.0384 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 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 27 27 31 31 27 27 29 29 1 1 25 25 26 26 1 12 26 1 12 25 11 20 11 19 18 18 18 21 21 21 14 14 21 21 14 14 14 18 18 18 13 16 17 13 15 17 14 14 14 13 20 13 19 13 23 24 21 11 11 11 11 10 25 10 26 10 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 18 18 18 18 21 21 21 22 25 25 26 26 27 27 29 29 31 31 6 6 6 6 8 8 8 8 11 11 11 11 11 11 3 3 3 3 6 6 6 6 8 8 8 8 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 12 12 25 25 25 26 26 26 19 19 20 20 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 15 15 15 16 16 16 32 32 28 19 19 20 20 22 22 22 30 27 27 29 29 28 28 30 30 32 32 2 7 2 7 3 9 3 9 12 25 26 12 25 26 5 8 5 8 1 7 1 7 1 9 1 9 25 28 25 28 26 30 26 30 32 33 32 33 19 20 19 20 19 20 27 27 27 29 29 29 18 18 18 18 15 16 17 15 16 17 19 20 19 20 22 23 24 22 23 24 32 32 32 28 28 28 31 34 27 12 12 12 12 30 30 30 29 10 28 10 30 16 16 22 22 15 15 32.5618 162.7129 158.6383 -71.2106 -32.5619 -162.713 -158.6383 71.2106 -58.8522 -176.7106 59.0052 58.8461 -59.0123 176.7035 0.0002 169.6583 -169.6585 -0.0003 -21.3244 -148.7132 168.1954 40.8066 21.3248 148.7136 -168.1953 -40.8066 -2.2832 177.8326 176.2964 -3.5879 2.2852 -177.8426 -176.2944 3.5778 1.7028 179.8135 -179.7889 -1.6782 -160.5481 160.5634 -44.6711 -83.5595 83.5751 44.6867 -113.5906 128.9752 4.4778 113.5924 -128.9738 -4.4759 -78.3691 15.1552 78.377 -15.1538 -160.2124 -41.6653 78.8627 49.7257 168.2728 -71.1993 34.5107 176.1715 -176.1681 -34.5073 -168.2851 -49.7375 71.1862 41.6534 160.201 -78.8753 68.3663 -51.2139 -168.057 -72.2793 47.6863 164.5139 -61.3972 119.5333 66.7235 113.0133 -28.1486 -113.022 28.1398 72.263 -47.7017 -164.5284 -66.6821 -1.1722 178.7065 1.1685 -178.6976 -87.3718 92.7407 87.3382 -92.786 75.5241 -102.703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 375 A 355 A 605 375 1435.4193702013 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00227 0.00261 0.00456 0.00793 0.00994 0.01034 0.01061 0.01144 0.01245 0.01251 0.01313 0.01407 0.01582 0.01620 0.01659 0.02117 0.02139 0.02168 0.02399 0.02424 0.02696 0.02963 0.03055 0.03172 0.03435 0.03575 0.04183 0.04320 0.04803 0.04930 0.04996 0.05500 0.06323 0.06425 0.07285 0.07467 0.07841 0.08102 0.08750 0.09250 0.10074 0.10182 0.10645 0.11287 0.12025 0.12672 0.13072 0.15061 0.15314 0.15994 0.16000 0.16048 0.16222 0.16591 0.19498 0.20312 0.21003 0.21363 0.22001 0.22028 0.23040 0.23474 0.24935 0.25004 0.27703 0.29631 0.30254 0.30461 0.30499 0.31491 0.31543 0.32086 0.32481 0.32541 0.32546 0.32808 0.33573 0.33900 0.34458 0.34746 0.34912 0.34935 0.38163 0.38818 0.39860 0.40644 0.41000 0.43095 0.44290 0.45530 0.46259 0.47356 0.52581 0.63169 0.68552 0.73650 1.27278 1.27346 -6.78905805e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.52613 2.52612 3.04744 2.56896 2.05054 2.61054 2.05054 2.61058 1.91961 1.91958 2.79678 2.79677 2.59509 2.33147 2.86769 2.86779 5.05506 5.04495 2.73038 2.59728 2.73041 2.07964 2.07692 2.09231 5.25655 5.28107 2.06179 2.06170 2.07688 2.07971 2.09233 5.28262 2.39871 2.39871 2.08669 2.08667 2.71146 2.71144 2.18970 2.18971 1.84261 2.21967 2.22021 2.28360 1.85313 2.14645 2.28362 1.85313 2.14643 1.93796 2.10697 2.23773 1.93794 2.10713 2.23759 2.04159 2.11749 2.11769 1.81845 1.86922 1.86899 1.91115 1.91110 2.06778 1.84093 1.84477 0.71918 2.06049 2.00912 2.06063 1.92171 1.91560 1.95635 1.89115 1.88704 1.89048 2.35693 1.94106 2.03817 2.03819 2.07810 1.63376 1.63882 1.91545 1.92172 1.95642 1.89113 1.89050 1.88712 1.93151 2.07280 2.07277 2.15411 2.02514 2.10340 1.53835 2.15412 2.02512 2.10341 1.53693 2.12796 2.12799 2.02704 1.39789 1.73295 3.13084 3.13022 3.14375 3.14169 -0.00494 3.10437 3.09858 -0.07528 0.00499 -3.10445 -3.09852 0.07523 -1.54821 2.71078 0.47582 1.54733 -0.47686 -2.71181 -0.00002 -3.13733 3.13738 0.00007 0.00307 -3.10321 3.14088 0.03460 -0.00318 3.10323 -3.14092 -0.03451 -0.00527 -3.11198 3.01635 -0.09036 0.00549 3.11208 -3.01612 0.09047 0.07340 -3.09077 3.08979 -0.07437 -2.76609 2.76913 -0.77147 -1.51943 1.52274 0.77478 -2.19795 2.12356 -0.08436 2.19825 -2.12339 0.08455 -1.35539 0.32556 1.34510 -0.32568 -2.80687 -0.72652 1.37499 0.91075 2.99110 -1.19057 0.56242 -3.10630 3.11092 -0.55779 -2.99433 -0.91410 1.18739 0.72334 2.80357 -1.37813 1.16918 -0.92602 -2.97139 -1.26767 0.83135 2.87450 -1.07834 2.06109 1.16073 1.97109 -0.63089 -1.96937 0.63260 1.27501 -0.82390 -2.86715 -1.17352 0.04581 -3.13217 -0.04619 3.13191 -1.51546 1.65993 1.52384 -1.65167 1.28861 -1.83164 0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00002 0.00002 0.00007 -0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00003 0.00014 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00034 -0.00005 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00024 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00005 0.00003 0.00003 -0.00005 -0.00000 0.00000 -0.00000 0.00009 -0.00007 -0.00006 0.00002 0.00004 -0.00002 0.00012 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00006 0.00002 0.00001 0.00001 0.00003 -0.00009 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00012 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00000 -0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00030 -0.00003 0.00014 -0.00003 0.00016 -0.00005 0.00015 -0.00001 -0.00014 0.00001 -0.00012 0.00012 0.00008 0.00018 0.00009 0.00006 0.00016 0.00001 0.00012 -0.00017 -0.00006 0.00006 -0.00015 -0.00011 -0.00032 0.00005 0.00019 0.00015 0.00029 0.00013 0.00014 0.00009 0.00010 -0.00014 -0.00017 -0.00010 -0.00013 -0.00002 0.00005 -0.00006 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 -0.00007 -0.00013 -0.00003 0.00007 0.00012 0.00017 0.00005 0.00011 -0.00005 -0.00006 -0.00011 -0.00008 0.00000 -0.00005 -0.00002 -0.00019 -0.00009 -0.00024 -0.00014 0.00007 0.00006 0.00008 0.00013 0.00012 0.00013 -0.00009 -0.00005 -0.00006 -0.00003 -0.00008 -0.00006 0.00016 0.00019 0.00012 -0.00003 -0.00012 0.00005 0.00015 -0.00013 -0.00011 -0.00013 0.00014 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00012 -0.00015 -0.00001 -0.00007 0.00005 0.00005 0.00005 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00008 -0.00006 -0.00006 0.00086 0.00068 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00053 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00037 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00024 0.00004 0.00005 0.00002 0.00005 0.00003 -0.00019 -0.00038 -0.00008 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00008 0.00003 0.00000 -0.00001 0.00017 -0.00012 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00027 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00007 -0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00016 -0.00016 -0.00000 0.00001 -0.00002 0.00003 -0.00011 0.00024 -0.00018 0.00016 0.00004 -0.00019 0.00012 -0.00011 0.00034 0.00041 0.00031 0.00024 0.00031 0.00022 0.00002 0.00021 -0.00029 -0.00010 0.00013 -0.00025 -0.00015 -0.00053 0.00004 0.00029 0.00021 0.00047 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 -0.00003 0.00005 0.00001 0.00003 0.00002 0.00004 -0.00011 0.00004 -0.00017 -0.00002 -0.00007 0.00007 0.00001 0.00025 0.00014 -0.00007 -0.00029 -0.00019 0.00039 0.00002 0.00010 -0.00002 -0.00008 -0.00012 -0.00009 -0.00010 -0.00014 -0.00011 -0.00038 -0.00003 -0.00035 -0.00000 0.00008 0.00005 0.00007 0.00006 0.00003 0.00005 -0.00024 -0.00022 -0.00022 0.00007 0.00005 0.00004 0.00031 0.00033 0.00010 0.00017 -0.00014 -0.00014 0.00017 -0.00014 -0.00012 -0.00013 0.00023 -0.00002 -0.00003 0.00013 0.00005 -0.00010 -0.00010 -0.00021 -0.00014 -0.00013 -0.00014 2.52617 2.52617 3.04749 2.56897 2.05054 2.61056 2.05054 2.61059 1.91961 1.91958 2.79677 2.79676 2.59511 2.33156 2.86763 2.86773 5.05592 5.04562 2.73037 2.59728 2.73040 2.07965 2.07692 2.09230 5.25660 5.28054 2.06177 2.06169 2.07688 2.07971 2.09232 5.28224 2.39872 2.39872 2.08669 2.08667 2.71145 2.71143 2.18970 2.18971 1.84260 2.21970 2.22019 2.28359 1.85314 2.14645 2.28360 1.85314 2.14643 1.93795 2.10702 2.23769 1.93793 2.10717 2.23757 2.04158 2.11750 2.11769 1.81821 1.86926 1.86905 1.91117 1.91115 2.06781 1.84074 1.84440 0.71910 2.06049 2.00914 2.06062 1.92171 1.91560 1.95636 1.89112 1.88704 1.89050 2.35686 1.94109 2.03817 2.03818 2.07827 1.63363 1.63879 1.91544 1.92171 1.95643 1.89111 1.89051 1.88713 1.93178 2.07279 2.07277 2.15411 2.02516 2.10338 1.53843 2.15411 2.02514 2.10340 1.53697 2.12794 2.12798 2.02706 1.39805 1.73278 3.13083 3.13024 3.14373 3.14173 -0.00505 3.10462 3.09840 -0.07512 0.00503 -3.10463 -3.09841 0.07512 -1.54788 2.71119 0.47613 1.54758 -0.47654 -2.71160 -0.00000 -3.13712 3.13709 -0.00003 0.00320 -3.10346 3.14073 0.03407 -0.00315 3.10352 -3.14071 -0.03404 -0.00532 -3.11202 3.01631 -0.09039 0.00547 3.11214 -3.01615 0.09052 0.07342 -3.09073 3.08981 -0.07434 -2.76620 2.76917 -0.77163 -1.51945 1.52267 0.77485 -2.19794 2.12382 -0.08422 2.19818 -2.12369 0.08436 -1.35500 0.32557 1.34520 -0.32570 -2.80694 -0.72663 1.37490 0.91066 2.99096 -1.19068 0.56204 -3.10633 3.11057 -0.55779 -2.99425 -0.91404 1.18746 0.72340 2.80360 -1.37809 1.16895 -0.92624 -2.97161 -1.26760 0.83140 2.87455 -1.07804 2.06142 1.16083 1.97125 -0.63103 -1.96951 0.63277 1.27487 -0.82402 -2.86729 -1.17330 0.04578 -3.13220 -0.04606 3.13196 -1.51556 1.65983 1.52362 -1.65181 1.28848 -1.83178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001126 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.283811e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 18 18 21 21 21 22 25 26 27 29 31 31 32 33 6 8 11 3 4 6 5 8 7 9 27 29 31 12 25 26 19 20 14 18 21 15 16 17 32 28 19 20 22 23 24 30 27 29 28 30 32 33 34 35 1.3368 1.3368 1.6126 1.3594 1.0851 1.3814 1.0851 1.3815 1.0158 1.0158 1.48 1.48 1.3733 1.2338 1.5175 1.5176 2.675 2.6697 1.4449 1.3744 1.4449 1.1005 1.0991 1.1072 2.7816 2.7946 1.0911 1.091 1.099 1.1005 1.1072 2.7954 1.2693 1.2693 1.1042 1.1042 1.4348 1.4348 1.1587 1.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 27 27 29 1 1 1 12 12 25 11 11 19 14 14 18 13 13 13 15 15 16 14 14 13 13 19 12 12 13 13 13 22 22 23 21 11 11 10 10 25 16 10 10 26 22 10 10 32 15 15 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 16 18 18 18 19 20 21 21 21 21 21 21 22 25 26 27 27 27 28 29 29 29 30 31 31 31 32 32 8 11 11 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 12 25 26 25 26 26 19 20 20 18 21 21 15 16 17 16 17 17 32 28 19 20 20 18 18 22 23 24 23 24 24 30 27 29 25 28 28 27 26 30 30 29 32 33 33 31 34 105.5736 127.1779 127.2086 130.8404 106.1766 122.9826 130.8415 106.1768 122.9812 111.0367 120.7205 128.2124 111.0356 120.7295 128.2046 116.9743 121.3234 121.3345 104.1893 107.0982 107.0855 109.5007 109.4978 118.4749 105.4777 105.6978 41.2062 118.0575 115.1143 118.0654 110.1059 109.756 112.0907 108.3551 108.1193 108.3166 135.0423 111.2148 116.7784 116.7797 119.0664 93.6073 93.8976 109.747 110.1062 112.0948 108.3539 108.3177 108.124 110.6673 118.7625 118.7607 123.4217 116.0322 120.5158 88.1411 123.4219 116.031 120.5165 88.0596 121.9229 121.9246 116.1407 80.0932 99.2906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 31 31 31 32 33 32 34 35 34 15 21 15 -1 -1 -2 179.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3487 180.1234 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 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 27 27 31 31 27 27 29 29 1 1 25 25 26 26 1 12 26 1 12 25 11 20 11 19 18 18 18 21 21 21 14 14 21 21 14 14 14 18 18 18 13 16 17 13 15 17 14 14 14 13 20 13 19 13 23 24 21 11 11 11 11 10 25 10 26 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 18 18 18 18 21 21 21 22 25 25 26 26 27 27 29 29 31 6 6 6 6 8 8 8 8 11 11 11 11 11 11 3 3 3 3 6 6 6 6 8 8 8 8 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 12 12 25 25 25 26 26 26 19 19 20 20 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 15 15 15 16 16 16 32 32 28 19 19 20 20 22 22 22 30 27 27 29 29 28 28 30 30 32 2 7 2 7 3 9 3 9 12 25 26 12 25 26 5 8 5 8 1 7 1 7 1 9 1 9 25 28 25 28 26 30 26 30 32 33 32 33 19 20 19 20 19 20 27 27 27 29 29 29 18 18 18 18 15 16 17 15 16 17 19 20 19 20 22 23 24 22 23 24 32 32 32 28 28 28 31 34 27 12 12 12 12 30 30 30 29 10 28 10 30 16 16 22 22 15 -0.2833 177.8676 177.5357 -4.3134 0.2858 -177.8717 -177.5324 4.3102 -88.7062 155.3162 27.2627 88.6557 -27.322 -155.3755 -0.001 -179.756 179.7588 0.0038 0.1759 -177.8009 179.9593 1.9826 -0.1824 177.8019 -179.9615 -1.9771 -0.3022 -178.3035 172.824 -5.1772 0.3144 178.3089 -172.811 5.1834 4.2057 -177.0878 177.0321 -4.2614 -158.4855 158.6594 -44.2018 -87.0569 87.2466 44.3915 -125.933 121.6713 -4.8334 125.9506 -121.6615 4.8445 -77.658 18.6531 77.0686 -18.6603 -160.8215 -41.6263 78.7813 52.1824 171.3776 -68.2149 32.2241 -177.9777 178.2426 -31.9592 -171.5623 -52.3739 68.0322 41.4443 160.6327 -78.9612 66.9892 -53.0572 -170.2482 -72.632 47.6327 164.697 -61.7846 118.092 66.5047 112.935 -36.1476 -112.8367 36.2455 73.053 -47.2061 -164.2758 -67.238 2.6245 -179.4602 -2.6464 179.4455 -86.8297 95.1067 87.3095 -94.6335 73.8317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0301187762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.98629999999991 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-18.2548 -9.5928 -25.8604 0.0230 0.0035 319.5910 4.9672 -0.0418 32.1481 19.2032 -0.0157 82.1180 27.8152 0.0587 0.0569 -4694.5959 -1746.8219 -1151.8620 -446.6524 0.4577 -72.5824 -0.0822 0.3925 0.0899 -1384.6971 -1141.4431 -514.3054 0.1381 -0.2712 -167.0173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-3.0418,.1663,.0006;-5.0485,-.5619,.6817;-5.0502,-.5599,-.6777;-5.8188,-.8443,1.3919;-5.8222,-.8403,-1.3867;-3.7998,-.1128,1.0657;-3.4295,-.0138,2.0064;-3.8024,-.1098,-1.0635;-3.4346,-.0081,-2.0049;.8923,-.6472,-.0032;-1.5447,.7657,0;-1.7085,1.9885,.0015;2.1274,1.9583,.0023;2.8862,1.7788,-1.2141;3.4167,.8148,-1.1902;2.2078,1.7792,-2.0787;3.6357,2.5807,-1.3595;1.1061,2.878,-.0027;.5731,3.0156,-.9447;.569,3.0213,.9361;2.8773,1.7818,1.2246;2.1928,1.7877,2.0844;3.4052,.8162,1.2086;3.6279,2.5823,1.372;-.8954,.3432,-1.3049;-.8936,.3403,1.3032;.2156,-.2694,-1.264;.718,-.5823,-2.1963;.2174,-.272,1.2594;.7212,-.5867,2.1902;2.0174,-1.4346,-.005;2.6455,-1.8576,-1.2237;2.6482,-1.8593,1.2118;3.1552,-2.187,-2.2108;3.1601,-2.1897,2.1974; 0.000000 2.240781 0.000000 2.240781 1.359434 0.000000 3.266317 1.085099 2.225943 0.000000 3.266311 2.225953 1.085100 2.778661 0.000000 1.336768 1.381439 2.191537 2.172068 3.260996 0.000000 2.050900 2.162482 3.182665 2.603090 4.233433 1.015811 0.000000 1.336766 2.191555 1.381458 3.261011 2.172071 2.129177 3.093951 0.000000 2.050978 3.182644 2.162419 4.233397 2.602968 3.093982 4.011301 1.015799 0.000000 4.017308 5.980769 5.981298 6.857398 6.858327 4.841866 4.808087 4.842839 4.810103 0.000000 1.612634 3.808393 3.808551 4.774658 4.774907 2.644409 2.861085 2.644755 2.861829 2.816929 0.000000 2.257912 4.257075 4.257060 5.181935 5.181905 3.149849 3.315237 3.149842 3.315334 3.702856 1.233762 0.000000 5.470984 7.635853 7.636845 8.539748 8.541550 6.368019 6.227738 6.369866 6.231457 2.883354 3.860889 3.836036 0.000000 6.262344 8.487213 8.291207 9.457753 9.095433 7.312885 7.312554 6.951777 6.615983 3.365570 4.704621 4.757465 1.444852 0.000000 6.599265 8.778311 8.593044 9.732105 9.388046 7.617542 7.601014 7.279137 6.948421 3.149428 5.102375 5.391239 2.095682 1.100500 0.000000 5.872186 8.108877 7.753200 9.129800 8.474747 7.039706 7.189001 6.381295 5.919124 3.453299 4.407845 4.439407 2.090225 1.099057 1.783477 0.000000 7.229642 9.458188 9.261356 10.425341 10.057645 8.271795 8.244847 7.915266 7.556937 4.447985 5.654973 5.546485 2.125261 1.107201 1.787422 1.788483 0.000000 4.955672 7.083830 7.083442 7.984672 7.983960 5.844183 5.742044 5.843450 5.740782 3.531677 3.389508 2.951846 1.374422 2.417589 3.317515 2.594403 2.885836 0.000000 4.698853 6.858968 6.669069 7.823950 7.480854 5.740241 5.822951 5.378374 5.131096 3.795274 3.231005 2.675022 2.104912 2.636889 3.604149 2.342433 3.121046 1.091050 0.000000 4.697236 6.667836 6.855986 7.480274 7.820187 5.378264 5.132782 5.736820 5.818526 3.800561 3.229805 2.669671 2.104891 3.396561 4.183186 3.649279 3.855938 1.091007 1.880765 0.000000 6.256517 8.282882 8.482210 9.085521 9.453940 6.942512 6.603890 7.309729 7.312568 3.368623 4.699608 4.750655 1.444868 2.438712 2.656615 3.370501 2.809074 2.417703 3.396732 2.635900 0.000000 5.862741 7.741038 8.099426 8.461193 9.121149 6.368685 5.904337 7.032171 7.184295 3.460885 4.399733 4.427048 2.090114 3.370598 3.628757 4.163140 3.817220 2.593386 3.647808 2.340298 1.099039 0.000000 6.591288 8.581462 8.771841 9.374040 9.727543 7.266016 6.930975 7.613727 7.601856 3.150310 5.095525 5.383418 2.095725 2.657984 2.398852 3.628661 3.124287 3.317213 4.182647 3.602832 1.100533 1.783476 0.000000 7.225166 9.254335 9.454336 10.049009 10.422593 7.907489 7.546499 8.269739 8.245759 4.450171 5.651403 5.541529 2.125334 2.807729 3.119866 3.816933 2.731449 2.887356 3.858357 3.120873 1.107212 1.788490 1.787510 0.000000 2.518421 4.691903 4.297811 5.737805 5.067635 3.776634 4.184952 2.951951 2.657219 2.423029 1.517517 2.252779 3.668054 4.045993 4.339310 3.505794 5.053742 3.482438 3.070514 3.786657 4.764617 4.807360 5.003632 5.713132 0.000000 2.518258 4.296875 4.691616 5.066409 5.737656 2.950845 2.655318 3.776833 4.185799 2.423026 1.517570 2.252784 3.665594 4.763701 5.002073 4.808928 5.711693 3.484867 3.789607 3.075997 4.037825 3.497284 4.326094 5.047345 2.608033 0.000000 3.521305 5.619816 5.306299 6.618030 6.066007 4.644934 4.903874 4.026153 3.733758 1.479992 2.401629 3.225213 3.197034 3.365969 3.380504 2.971369 4.452981 3.505756 3.319778 3.974164 4.181576 4.399183 4.179214 5.169587 1.269340 2.862249 0.000000 4.418387 6.444798 5.964749 7.461409 6.595154 5.592026 5.931881 4.684017 4.196423 2.200948 3.429327 4.162585 3.643436 3.352720 3.201094 2.794621 4.383810 4.115379 3.812129 4.776985 4.685537 5.110382 4.557407 5.587022 2.062521 3.961588 1.104231 0.000000 3.521264 5.305459 5.619901 6.064747 6.618375 4.025033 3.731604 4.645549 4.905351 1.479986 2.401655 3.225145 3.194105 4.176855 4.173374 4.394498 5.165330 3.507891 3.973998 3.327732 3.360679 2.970647 3.368755 4.448706 2.862247 1.269340 2.523449 3.505495 0.000000 4.418357 5.963716 6.444768 6.593589 7.461638 4.682798 4.194107 5.592597 5.933335 2.200918 3.429354 4.162469 3.638881 4.676762 4.545050 5.102071 5.579157 4.118462 4.777699 3.822814 3.345303 2.795440 3.183652 4.377348 3.961576 2.062518 3.505477 4.386504 1.104219 0.000000 5.306398 7.152597 7.153188 7.981530 7.982598 6.060734 5.977679 6.061768 5.979824 1.373262 4.186834 5.059660 3.394685 3.541570 2.902237 3.829518 4.536117 4.407887 4.772166 4.778960 3.549187 3.844413 2.909484 4.541519 3.651653 3.651735 2.487852 2.686399 2.487981 2.686587 0.000000 6.159549 8.031637 7.823419 8.916957 8.530183 7.058827 7.123115 6.682486 6.402986 2.455288 5.092809 5.937269 4.041316 3.644318 2.781648 3.761484 4.549411 5.127061 5.302908 5.725373 4.392389 4.943333 3.693559 5.235938 4.169884 4.872456 2.903176 2.507526 3.817770 4.119803 1.434841 0.000000 6.159995 7.823234 8.032648 8.529473 8.918442 6.681874 6.401194 7.060254 7.125565 2.455301 5.093030 5.937271 4.038296 4.379136 3.675767 4.925419 5.224929 5.127885 5.720223 5.312154 3.648302 3.777472 2.780564 4.551163 4.872517 4.170210 3.817713 4.119623 2.903484 2.507957 1.434832 2.435487 0.000000 6.987876 8.849185 8.504468 9.762894 9.115179 7.962973 8.115767 7.351103 6.943694 3.516427 5.974518 6.781222 4.810154 4.097957 3.181346 4.079934 4.866900 5.893158 5.944552 6.611934 5.256508 5.930719 4.557875 5.983814 4.861040 5.926862 3.635211 2.918107 4.933553 5.277699 2.593541 1.158739 3.475430 0.000000 6.988571 8.504608 8.850516 9.114792 9.764720 7.350786 6.942176 7.964648 8.118402 3.516384 5.974766 6.781066 4.805248 5.240377 4.535310 5.911333 5.969400 5.894151 6.607596 5.954731 4.098620 4.094857 3.173851 4.865345 5.926940 4.861380 4.933490 5.277520 3.635471 2.918493 2.593537 3.475500 1.158746 4.408224 0.000000 C12H15BN7(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 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:3.0465,.1644,.0008;5.054,-.5594,-.6829;5.055,-.5639,.6765;5.8247,-.8381,-1.394;5.8269,-.8472,1.3846;3.8052,-.1093,-1.0653;3.4353,-.006,-2.0057;3.8068,-.1163,1.0639;3.4385,-.0192,2.0055;-.8871,-.6511,-.0011;1.5491,.763,.0035;1.7123,1.9859,.0078;-2.1236,1.9536,.0051;-2.8829,1.768,1.2203;-3.4128,.8039,1.1917;-2.2048,1.7647,2.0852;-3.6329,2.5688,1.3691;-1.1028,2.8739,.0149;-.5703,3.0073,.9578;-.5654,3.0219,-.9229;-2.8729,1.7825,-1.2184;-2.1879,1.7928,-2.0778;-3.4002,.8166,-1.2071;-3.6239,2.5833,-1.3623;.8995,.334,1.3061;.8989,.3434,-1.302;-.2112,-.279,1.2618;-.7138,-.5965,2.1923;-.2119,-.2697,-1.2616;-.715,-.5803,-2.1942;-2.0117,-1.4392,-.0036;-2.6402,-1.8683,1.2129;-2.6418,-1.8585,-1.2226;-3.1501,-2.2026,2.1982;-3.1531,-2.1845,-2.21; 0.5527213 0.2027260 0.1901675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 35 MxSgA2= 35. 1 0.7583 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 C C C H H N H N H C B H N C H H H C H H C H H H N N C H C H C C C N N 13 13 13 1 1 14 1 14 1 13 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 1 13 1 13 13 13 14 14 0.00531 -0.00017 -0.00017 -0.00000 -0.00000 0.00079 0.00006 0.00079 0.00006 -0.00526 0.00601 0.00050 0.04516 -0.00179 0.00041 0.00142 0.00435 0.21560 -0.00514 -0.00514 -0.00179 0.00142 0.00041 0.00435 -0.00189 -0.00189 0.00198 -0.00011 0.00198 -0.00011 0.01295 -0.00837 -0.00837 0.00698 0.00698 5.96769 -0.18581 -0.18574 -0.00320 -0.00328 0.25457 0.28428 0.25461 0.28430 -5.91350 8.61412 2.22838 14.59122 -2.00703 1.81208 6.36037 19.43205 242.37291 -22.99454 -22.99636 -2.01606 6.35604 1.81352 19.42835 -0.60917 -0.61093 2.23049 -0.48613 2.23140 -0.48607 14.55989 -9.40707 -9.40772 2.25467 2.25501 2.12942 -0.06630 -0.06628 -0.00114 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2.38306216e-03 5.20125206e-04 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 6 6 6 1 1 7 1 7 1 6 5 1 7 6 1 1 1 6 1 1 6 1 1 1 7 7 6 1 6 1 6 6 6 7 7 -0.083434494 0.124016191 0.000109044 -0.001678379 0.023182954 0.014660377 -0.001677417 0.023210424 -0.014618441 0.001607635 -0.001745980 -0.000324092 0.001607016 -0.001746628 0.000320787 0.027445056 -0.081534725 -0.069183422 0.004842699 0.010326733 0.011498786 0.027438888 -0.081660844 0.069038207 0.004843646 0.010346676 -0.011479650 0.013706050 -0.003703730 -0.000002848 0.032638530 -0.017149187 -0.000013834 -0.007991209 -0.005534273 -0.000005830 -0.007516550 0.004575531 0.000003185 0.001875497 0.000125905 -0.003610324 0.000185448 0.000314618 0.000300410 0.000260873 0.000498813 -0.000173758 -0.001138218 -0.001504189 0.000702551 0.000548316 -0.009025861 -0.000006742 0.000931829 0.001695086 -0.000998164 0.000932359 0.001693444 0.000999128 0.001878604 0.000121730 0.003611845 0.000260243 0.000495918 0.000174258 0.000188236 0.000308351 -0.000298665 -0.001140903 -0.001502945 -0.000705177 0.001515180 -0.005206708 -0.005835083 0.001519031 -0.005215942 0.005825960 -0.003500214 0.004163805 -0.004377054 -0.001291070 0.000854640 0.000640244 -0.003515968 0.004133871 0.004383765 -0.001285561 0.000865211 -0.000638485 -0.010402472 0.005248301 0.000006024 0.002858039 -0.001742461 -0.005527617 0.002857261 -0.001744924 0.005522260 -0.002684501 0.001415609 0.003595792 -0.002683481 0.001424586 -0.003593435 0.124016191 0.022065477 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7577 0.7576 0.7581 0.7584 0.7588 0.7589 0.7590 0.7590 0.7590 0.7589 0.7587 0.7582 0.7578 0.7577 0.7575 0.7574 0.7574 0.7573 0.7573 open 1 1 1 -873.396364909008 -873.396366362924 -0.000001453916 -873.396366477331 -0.000000114407 -873.396366482977 -0.000000005646 -873.396366490690 -0.000000007713 -873.396366491946 -0.000000001256 -873.396366492906 -0.000000000960 -873.396366493612 -0.000000000706 -873.396366494093 -0.000000000481 -873.396366494180 -0.000000000087 -873.396366494196 -0.000000000016 -873.396366494199 -0.000000000004 -873.396366494214 -0.000000000015 -873.396366494208 0.000000000006 -873.396366494 14 0.7573 8.643431331411e+02 -4.929985684227e+03 1.740472627394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7573 (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 C C C H H N H N H C B H N C H H H C H H C H H H N N C H C H C C C N N 13 13 13 1 1 14 1 14 1 13 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 1 13 1 13 13 13 14 14 0.00634 0.00013 0.00013 0.00000 0.00000 0.00012 0.00001 0.00013 0.00001 -0.00421 0.00489 0.00325 0.04419 0.00192 0.00012 0.00129 0.00379 0.18181 -0.00712 -0.00715 0.00176 0.00127 0.00015 0.00380 -0.00071 -0.00067 0.00073 -0.00005 0.00068 -0.00004 0.01202 -0.00793 -0.00794 0.00666 0.00667 7.13130 0.15078 0.15168 0.02082 0.02118 0.04003 0.04352 0.04173 0.04357 -4.73620 7.01221 14.53913 14.27723 2.15544 0.54962 5.75808 16.95339 204.38949 -31.84092 -31.94393 1.97470 5.66264 0.66774 17.00369 -0.23073 -0.21762 0.81560 -0.20708 0.76192 -0.19825 13.50938 -8.91492 -8.92242 2.15276 2.15421 2.54462 0.05380 0.05412 0.00743 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5548 1.3870 -0.0054 10.6455 -87.6988 -131.4387 -121.6369 -22.5070 -0.0696 -0.0394 25.8926 -17.8472 -8.0454 -22.5070 -0.0696 -0.0394 282.5234 8.8488 0.2307 33.6152 24.8726 0.1222 84.2552 33.8331 -0.3748 -0.1587 -4625.7770 -1737.4045 -1151.9657 -428.0121 -1.5114 -79.3960 -0.0604 -1.4382 -0.4737 -1325.3713 -1087.4400 -519.4369 -0.4988 1.1052 -154.9861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -873.3963665 0.757292 0. 0.750032 5.344E-9 9.904E-6 19.2324941,-13.2510245,-5.9814696,16.7509794,0.0155172,-0.0127109 C01 [X(C12H15B1N7)] -4.1528708 0.5434189 0.0066138 0.000030264 0.000006581 0.000007852 -0.000028069 0.000013837 0.000004853 -0.000021683 0.000000649 -0.000004572 0.000001965 -0.000007781 0.000000080 0.000002143 -0.000009623 0.000000748 0.000013020 -0.000016796 0.000019849 -0.000012549 0.000009575 0.000003332 0.000008633 -0.000007249 -0.000025395 -0.000012104 0.000008145 -0.000001978 0.000005382 -0.000001180 0.000002361 0.000028642 0.000001569 0.000006105 -0.000009297 -0.000000936 -0.000003536 0.000006674 -0.000016191 -0.000002837 0.000004406 0.000013152 0.000004360 -0.000007483 -0.000007711 -0.000007825 -0.000002570 -0.000007747 0.000000010 -0.000000502 -0.000000798 -0.000000845 -0.000035759 0.000006649 0.000005083 0.000021941 0.000011676 -0.000012472 0.000012635 -0.000004519 0.000003836 0.000011678 0.000021083 0.000003398 -0.000001874 -0.000017076 -0.000009127 -0.000001720 -0.000001253 -0.000000296 -0.000002729 0.000001248 0.000000640 -0.000005246 0.000001004 0.000004487 -0.000002825 0.000002930 -0.000008407 0.000002806 0.000005549 0.000000603 -0.000001247 -0.000003877 -0.000000970 -0.000000942 -0.000003213 -0.000000767 -0.000003994 -0.000003734 0.000007062 0.000000819 -0.000005128 -0.000000043 -0.000002151 0.000003159 0.000002502 -0.000002055 0.000007612 0.000003213 0.000003484 0.000004691 -0.000000374 0.000000307 -0.000004297 -0.000000931 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-3.0418,.1663,.0006;-5.0485,-.5619,.6818;-5.0502,-.5599,-.6777;-5.8188,-.8443,1.3919;-5.8222,-.8403,-1.3867;-3.7998,-.1128,1.0657;-3.4295,-.0138,2.0064;-3.8024,-.1098,-1.0635;-3.4346,-.0081,-2.0049;.8923,-.6472,-.0032;-1.5447,.7657,0;-1.7085,1.9885,.0015;2.1274,1.9583,.0023;2.8862,1.7788,-1.2141;3.4167,.8148,-1.1902;2.2078,1.7792,-2.0787;3.6357,2.5807,-1.3595;1.1061,2.878,-.0027;.5731,3.0156,-.9447;.569,3.0213,.9361;2.8773,1.7818,1.2246;2.1928,1.7877,2.0844;3.4052,.8162,1.2086;3.6279,2.5823,1.372;-.8954,.3432,-1.3049;-.8936,.3403,1.3032;.2156,-.2694,-1.264;.718,-.5823,-2.1963;.2174,-.272,1.2594;.7212,-.5867,2.1902;2.0174,-1.4346,-.005;2.6455,-1.8576,-1.2237;2.6482,-1.8593,1.2118;3.1552,-2.187,-2.2108;3.1601,-2.1897,2.1974; Gaussian 16 GINC-BERON07 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C12H15BN7)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-3.0418,.1663,.0006;-5.0485,-.5619,.6817;-5.0502,-.5599,-.6777;-5.8188,-.8443,1.3919;-5.8222,-.8403,-1.3867;-3.7998,-.1128,1.0657;-3.4295,-.0138,2.0064;-3.8024,-.1098,-1.0635;-3.4346,-.0081,-2.0049;.8923,-.6472,-.0032;-1.5447,.7657,0;-1.7085,1.9885,.0015;2.1274,1.9583,.0023;2.8862,1.7788,-1.2141;3.4167,.8148,-1.1902;2.2078,1.7792,-2.0787;3.6357,2.5807,-1.3595;1.1061,2.878,-.0027;.5731,3.0156,-.9447;.569,3.0213,.9361;2.8773,1.7818,1.2246;2.1928,1.7877,2.0844;3.4052,.8162,1.2086;3.6279,2.5823,1.372;-.8954,.3432,-1.3049;-.8936,.3403,1.3032;.2156,-.2694,-1.264;.718,-.5823,-2.1963;.2174,-.272,1.2594;.7212,-.5867,2.1902;2.0174,-1.4346,-.005;2.6455,-1.8576,-1.2237;2.6482,-1.8593,1.2118;3.1552,-2.187,-2.2108;3.1601,-2.1897,2.1974; 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 12 12 12 1 1 14 1 14 1 12 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_p_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 18 18 21 21 21 22 25 26 27 29 31 31 32 33 6 8 11 3 4 6 5 8 7 9 27 29 31 12 25 26 19 20 14 18 21 15 16 17 32 28 19 20 22 23 24 30 27 29 28 30 32 33 34 35 1.3368 1.3368 1.6126 1.3594 1.0851 1.3814 1.0851 1.3815 1.0158 1.0158 1.48 1.48 1.3733 1.2338 1.5175 1.5176 2.675 2.6697 1.4449 1.3744 1.4449 1.1005 1.0991 1.1072 2.7816 2.7946 1.0911 1.091 1.099 1.1005 1.1072 2.7954 1.2693 1.2693 1.1042 1.1042 1.4348 1.4348 1.1587 1.1587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 27 27 29 1 1 1 12 12 25 11 11 19 14 14 18 13 13 13 15 15 16 14 14 13 13 19 12 12 13 13 13 22 22 23 21 11 11 10 10 25 16 10 10 26 22 10 10 32 15 15 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 16 18 18 18 19 20 21 21 21 21 21 21 22 25 26 27 27 27 28 29 29 29 30 31 31 31 32 32 8 11 11 4 6 6 5 8 8 2 7 7 3 9 9 29 31 31 12 25 26 25 26 26 19 20 20 18 21 21 15 16 17 16 17 17 32 28 19 20 20 18 18 22 23 24 23 24 24 30 27 29 25 28 28 27 26 30 30 29 32 33 33 31 34 105.5736 127.1779 127.2086 130.8404 106.1766 122.9826 130.8415 106.1768 122.9812 111.0367 120.7205 128.2124 111.0356 120.7295 128.2046 116.9743 121.3234 121.3345 104.1893 107.0982 107.0855 109.5007 109.4978 118.4749 105.4777 105.6978 41.2062 118.0575 115.1143 118.0654 110.1059 109.756 112.0907 108.3551 108.1193 108.3166 135.0423 111.2148 116.7784 116.7797 119.0664 93.6073 93.8976 109.747 110.1062 112.0948 108.3539 108.3177 108.124 110.6673 118.7625 118.7607 123.4217 116.0322 120.5158 88.1411 123.4219 116.031 120.5165 88.0596 121.9229 121.9246 116.1407 80.0932 99.2906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 31 31 31 31 32 33 32 33 34 35 34 35 15 21 15 21 -1 -1 -2 -2 179.3837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3487 180.1234 180.0057 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 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 29 29 31 31 27 27 31 31 27 27 29 29 1 1 25 25 26 26 1 12 26 1 12 25 11 20 11 19 18 18 18 21 21 21 14 14 21 21 14 14 14 18 18 18 13 16 17 13 15 17 14 14 14 13 20 13 19 13 23 24 21 11 11 11 11 10 25 10 26 10 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 18 18 18 18 21 21 21 22 25 25 26 26 27 27 29 29 31 31 6 6 6 6 8 8 8 8 11 11 11 11 11 11 3 3 3 3 6 6 6 6 8 8 8 8 27 27 27 27 29 29 29 29 31 31 31 31 12 12 12 12 12 12 25 25 25 26 26 26 19 19 20 20 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 15 15 15 16 16 16 32 32 28 19 19 20 20 22 22 22 30 27 27 29 29 28 28 30 30 32 32 2 7 2 7 3 9 3 9 12 25 26 12 25 26 5 8 5 8 1 7 1 7 1 9 1 9 25 28 25 28 26 30 26 30 32 33 32 33 19 20 19 20 19 20 27 27 27 29 29 29 18 18 18 18 15 16 17 15 16 17 19 20 19 20 22 23 24 22 23 24 32 32 32 28 28 28 31 34 27 12 12 12 12 30 30 30 29 10 28 10 30 16 16 22 22 15 15 -0.2833 177.8676 177.5357 -4.3134 0.2858 -177.8717 -177.5324 4.3102 -88.7062 155.3162 27.2627 88.6557 -27.322 -155.3755 -0.001 -179.756 179.7588 0.0038 0.1759 -177.8009 179.9593 1.9826 -0.1824 177.8019 -179.9615 -1.9771 -0.3022 -178.3035 172.824 -5.1772 0.3144 178.3089 -172.811 5.1834 4.2057 -177.0878 177.0321 -4.2614 -158.4855 158.6594 -44.2018 -87.0569 87.2466 44.3915 -125.933 121.6713 -4.8334 125.9506 -121.6615 4.8445 -77.658 18.6531 77.0686 -18.6603 -160.8215 -41.6263 78.7813 52.1824 171.3776 -68.2149 32.2241 -177.9777 178.2426 -31.9592 -171.5623 -52.3739 68.0322 41.4443 160.6327 -78.9612 66.9892 -53.0572 -170.2482 -72.632 47.6327 164.697 -61.7846 118.092 66.5047 112.935 -36.1476 -112.8367 36.2455 73.053 -47.2061 -164.2758 -67.238 2.6245 -179.4602 -2.6464 179.4455 -86.8297 95.1067 87.3095 -94.6335 73.8317 -104.9454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00011 0.00087 0.00120 0.00135 0.00157 0.00215 0.00267 0.00348 0.00388 0.00492 0.00587 0.00631 0.00835 0.00943 0.01005 0.01023 0.01062 0.01217 0.01343 0.01934 0.02112 0.02175 0.02350 0.02617 0.02744 0.02881 0.03169 0.03858 0.04024 0.04179 0.04489 0.04565 0.04699 0.04959 0.05116 0.05355 0.05603 0.05693 0.05722 0.06302 0.06914 0.07469 0.08215 0.09134 0.09711 0.09743 0.09969 0.10523 0.10640 0.10787 0.11023 0.11133 0.11948 0.13043 0.13503 0.13979 0.15378 0.17590 0.18017 0.18570 0.19350 0.19635 0.20176 0.21668 0.23430 0.23791 0.24111 0.25691 0.27873 0.28362 0.30911 0.31341 0.31691 0.31920 0.32319 0.32501 0.32836 0.33434 0.34158 0.34448 0.35802 0.36717 0.37169 0.37292 0.38461 0.38568 0.39272 0.42128 0.43244 0.46197 0.47202 0.47653 0.49297 0.53030 0.60880 0.64379 0.74867 1.27941 1.28165 Angle between quadratic step and forces= 81.41 degrees. 1 2 3 0.00659727 0.00003925 0.00000000 0.00003059 0.00000899 0.00000899 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.52613 2.52612 3.04744 2.56896 2.05054 2.61054 2.05054 2.61058 1.91961 1.91958 2.79678 2.79677 2.59509 2.33147 2.86769 2.86779 5.05506 5.04495 2.73038 2.59728 2.73041 2.07964 2.07692 2.09231 5.25655 5.28107 2.06179 2.06170 2.07688 2.07971 2.09233 5.28262 2.39871 2.39871 2.08669 2.08667 2.71146 2.71144 2.18970 2.18971 1.84261 2.21967 2.22021 2.28360 1.85313 2.14645 2.28362 1.85313 2.14643 1.93796 2.10697 2.23773 1.93794 2.10713 2.23759 2.04159 2.11749 2.11769 1.81845 1.86922 1.86899 1.91115 1.91110 2.06778 1.84093 1.84477 0.71918 2.06049 2.00912 2.06063 1.92171 1.91560 1.95635 1.89115 1.88704 1.89048 2.35693 1.94106 2.03817 2.03819 2.07810 1.63376 1.63882 1.91545 1.92172 1.95642 1.89113 1.89050 1.88712 1.93151 2.07280 2.07277 2.15411 2.02514 2.10340 1.53835 2.15412 2.02512 2.10341 1.53693 2.12796 2.12799 2.02704 1.39789 1.73295 3.13084 3.13022 3.14375 3.14169 -0.00494 3.10437 3.09858 -0.07528 0.00499 -3.10445 -3.09852 0.07523 -1.54821 2.71078 0.47582 1.54733 -0.47686 -2.71181 -0.00002 -3.13733 3.13738 0.00007 0.00307 -3.10321 3.14088 0.03460 -0.00318 3.10323 -3.14092 -0.03451 -0.00527 -3.11198 3.01635 -0.09036 0.00549 3.11208 -3.01612 0.09047 0.07340 -3.09077 3.08979 -0.07437 -2.76609 2.76913 -0.77147 -1.51943 1.52274 0.77478 -2.19795 2.12356 -0.08436 2.19825 -2.12339 0.08455 -1.35539 0.32556 1.34510 -0.32568 -2.80687 -0.72652 1.37499 0.91075 2.99110 -1.19057 0.56242 -3.10630 3.11092 -0.55779 -2.99433 -0.91410 1.18739 0.72334 2.80357 -1.37813 1.16918 -0.92602 -2.97139 -1.26767 0.83135 2.87450 -1.07834 2.06109 1.16073 1.97109 -0.63089 -1.96937 0.63260 1.27501 -0.82390 -2.86715 -1.17352 0.04581 -3.13217 -0.04619 3.13191 -1.51546 1.65993 1.52384 -1.65167 1.28861 -1.83164 0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.04616 3.13201 -1.52201 1.65349 1.51682 -1.65875 1.28140 -1.83859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.025770 0.006610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.049776e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 375 A 355 A 355 605 375 71 70 1451.8043483524 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0307911543 0.000000 2.240781 0.000000 2.240781 1.359434 0.000000 3.266317 1.085099 2.225943 0.000000 3.266311 2.225953 1.085100 2.778661 0.000000 1.336768 1.381439 2.191537 2.172068 3.260996 0.000000 2.050900 2.162482 3.182665 2.603090 4.233433 1.015811 0.000000 1.336766 2.191555 1.381458 3.261011 2.172071 2.129177 3.093951 0.000000 2.050978 3.182644 2.162419 4.233397 2.602968 3.093982 4.011301 1.015799 0.000000 4.017308 5.980769 5.981298 6.857398 6.858327 4.841866 4.808087 4.842839 4.810103 0.000000 1.612634 3.808393 3.808551 4.774658 4.774907 2.644409 2.861085 2.644755 2.861829 2.816929 0.000000 2.257912 4.257075 4.257060 5.181935 5.181905 3.149849 3.315237 3.149842 3.315334 3.702856 1.233762 0.000000 5.470984 7.635853 7.636845 8.539748 8.541550 6.368019 6.227738 6.369866 6.231457 2.883354 3.860889 3.836036 0.000000 6.262344 8.487213 8.291207 9.457753 9.095433 7.312885 7.312554 6.951777 6.615983 3.365570 4.704621 4.757465 1.444852 0.000000 6.599265 8.778311 8.593044 9.732105 9.388046 7.617542 7.601014 7.279137 6.948421 3.149428 5.102375 5.391239 2.095682 1.100500 0.000000 5.872186 8.108877 7.753200 9.129800 8.474747 7.039706 7.189001 6.381295 5.919124 3.453299 4.407845 4.439407 2.090225 1.099057 1.783477 0.000000 7.229642 9.458188 9.261356 10.425341 10.057645 8.271795 8.244847 7.915266 7.556937 4.447985 5.654973 5.546485 2.125261 1.107201 1.787422 1.788483 0.000000 4.955672 7.083830 7.083442 7.984672 7.983960 5.844183 5.742044 5.843450 5.740782 3.531677 3.389508 2.951846 1.374422 2.417589 3.317515 2.594403 2.885836 0.000000 4.698853 6.858968 6.669069 7.823950 7.480854 5.740241 5.822951 5.378374 5.131096 3.795274 3.231005 2.675022 2.104912 2.636889 3.604149 2.342433 3.121046 1.091050 0.000000 4.697236 6.667836 6.855986 7.480274 7.820187 5.378264 5.132782 5.736820 5.818526 3.800561 3.229805 2.669671 2.104891 3.396561 4.183186 3.649279 3.855938 1.091007 1.880765 0.000000 6.256517 8.282882 8.482210 9.085521 9.453940 6.942512 6.603890 7.309729 7.312568 3.368623 4.699608 4.750655 1.444868 2.438712 2.656615 3.370501 2.809074 2.417703 3.396732 2.635900 0.000000 5.862741 7.741038 8.099426 8.461193 9.121149 6.368685 5.904337 7.032171 7.184295 3.460885 4.399733 4.427048 2.090114 3.370598 3.628757 4.163140 3.817220 2.593386 3.647808 2.340298 1.099039 0.000000 6.591288 8.581462 8.771841 9.374040 9.727543 7.266016 6.930975 7.613727 7.601856 3.150310 5.095525 5.383418 2.095725 2.657984 2.398852 3.628661 3.124287 3.317213 4.182647 3.602832 1.100533 1.783476 0.000000 7.225166 9.254335 9.454336 10.049009 10.422593 7.907489 7.546499 8.269739 8.245759 4.450171 5.651403 5.541529 2.125334 2.807729 3.119866 3.816933 2.731449 2.887356 3.858357 3.120873 1.107212 1.788490 1.787510 0.000000 2.518421 4.691903 4.297811 5.737805 5.067635 3.776634 4.184952 2.951951 2.657219 2.423029 1.517517 2.252779 3.668054 4.045993 4.339310 3.505794 5.053742 3.482438 3.070514 3.786657 4.764617 4.807360 5.003632 5.713132 0.000000 2.518258 4.296875 4.691616 5.066409 5.737656 2.950845 2.655318 3.776833 4.185799 2.423026 1.517570 2.252784 3.665594 4.763701 5.002073 4.808928 5.711693 3.484867 3.789607 3.075997 4.037825 3.497284 4.326094 5.047345 2.608033 0.000000 3.521305 5.619816 5.306299 6.618030 6.066007 4.644934 4.903874 4.026153 3.733758 1.479992 2.401629 3.225213 3.197034 3.365969 3.380504 2.971369 4.452981 3.505756 3.319778 3.974164 4.181576 4.399183 4.179214 5.169587 1.269340 2.862249 0.000000 4.418387 6.444798 5.964749 7.461409 6.595154 5.592026 5.931881 4.684017 4.196423 2.200948 3.429327 4.162585 3.643436 3.352720 3.201094 2.794621 4.383810 4.115379 3.812129 4.776985 4.685537 5.110382 4.557407 5.587022 2.062521 3.961588 1.104231 0.000000 3.521264 5.305459 5.619901 6.064747 6.618375 4.025033 3.731604 4.645549 4.905351 1.479986 2.401655 3.225145 3.194105 4.176855 4.173374 4.394498 5.165330 3.507891 3.973998 3.327732 3.360679 2.970647 3.368755 4.448706 2.862247 1.269340 2.523449 3.505495 0.000000 4.418357 5.963716 6.444768 6.593589 7.461638 4.682798 4.194107 5.592597 5.933335 2.200918 3.429354 4.162469 3.638881 4.676762 4.545050 5.102071 5.579157 4.118462 4.777699 3.822814 3.345303 2.795440 3.183652 4.377348 3.961576 2.062518 3.505477 4.386504 1.104219 0.000000 5.306398 7.152597 7.153188 7.981530 7.982598 6.060734 5.977679 6.061768 5.979824 1.373262 4.186834 5.059660 3.394685 3.541570 2.902237 3.829518 4.536117 4.407887 4.772166 4.778960 3.549187 3.844413 2.909484 4.541519 3.651653 3.651735 2.487852 2.686399 2.487981 2.686587 0.000000 6.159549 8.031637 7.823419 8.916957 8.530183 7.058827 7.123115 6.682486 6.402986 2.455288 5.092809 5.937269 4.041316 3.644318 2.781648 3.761484 4.549411 5.127061 5.302908 5.725373 4.392389 4.943333 3.693559 5.235938 4.169884 4.872456 2.903176 2.507526 3.817770 4.119803 1.434841 0.000000 6.159995 7.823234 8.032648 8.529473 8.918442 6.681874 6.401194 7.060254 7.125565 2.455301 5.093030 5.937271 4.038296 4.379136 3.675767 4.925419 5.224929 5.127885 5.720223 5.312154 3.648302 3.777472 2.780564 4.551163 4.872517 4.170210 3.817713 4.119623 2.903484 2.507957 1.434832 2.435487 0.000000 6.987876 8.849185 8.504468 9.762894 9.115179 7.962973 8.115767 7.351103 6.943694 3.516427 5.974518 6.781222 4.810154 4.097957 3.181346 4.079934 4.866900 5.893158 5.944552 6.611934 5.256508 5.930719 4.557875 5.983814 4.861040 5.926862 3.635211 2.918107 4.933553 5.277699 2.593541 1.158739 3.475430 0.000000 6.988571 8.504608 8.850516 9.114792 9.764720 7.350786 6.942176 7.964648 8.118402 3.516384 5.974766 6.781066 4.805248 5.240377 4.535310 5.911333 5.969400 5.894151 6.607596 5.954731 4.098620 4.094857 3.173851 4.865345 5.926940 4.861380 4.933490 5.277520 3.635471 2.918493 2.593537 3.475500 1.158746 4.408224 0.000000 C12H15BN7(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 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:3.0465,.1644,.0008;5.054,-.5594,-.6829;5.055,-.5639,.6765;5.8247,-.8381,-1.394;5.8269,-.8472,1.3846;3.8052,-.1093,-1.0653;3.4353,-.006,-2.0057;3.8068,-.1163,1.0639;3.4385,-.0192,2.0055;-.8871,-.6511,-.0011;1.5491,.763,.0035;1.7123,1.9859,.0078;-2.1236,1.9536,.0051;-2.8829,1.768,1.2203;-3.4128,.8039,1.1917;-2.2048,1.7647,2.0852;-3.6329,2.5688,1.3691;-1.1028,2.8739,.0149;-.5703,3.0073,.9578;-.5654,3.0219,-.9229;-2.8729,1.7825,-1.2184;-2.1879,1.7928,-2.0778;-3.4002,.8166,-1.2071;-3.6239,2.5833,-1.3623;.8995,.334,1.3061;.8989,.3434,-1.302;-.2112,-.279,1.2618;-.7138,-.5965,2.1923;-.2119,-.2697,-1.2616;-.715,-.5803,-2.1942;-2.0117,-1.4392,-.0036;-2.6402,-1.8683,1.2129;-2.6418,-1.8585,-1.2226;-3.1501,-2.2026,2.1982;-3.1531,-2.1845,-2.21; 0.5527213 0.2027260 0.1901675 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -873.396366494213 -873.396366494 1 0.7573 8.643431333464e+02 -4.929985684634e+03 1.740472627595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7573 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10557 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.01D-14 1.00D-09 XBig12= 2.62D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 3.14D+01 1.60D+00. 105 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 3.12D+00 4.06D-01. 105 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 7.52D-02 4.77D-02. 105 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 1.25D-03 4.99D-03. 105 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 1.63D-05 5.71D-04. 105 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 1.67D-07 4.03D-05. 82 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 1.35D-09 3.41D-06. 19 vectors produced by pass 8 Test12= 4.01D-14 1.00D-09 XBig12= 1.34D-11 3.71D-07. 3 vectors produced by pass 9 Test12= 4.01D-14 1.00D-09 XBig12= 1.22D-13 3.75D-08. 3 vectors produced by pass 10 Test12= 4.01D-14 1.00D-09 XBig12= 1.31D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 842 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.17 Bohr**3. 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AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-3.0418,.1663,.0006;-5.0485,-.5619,.6818;-5.0502,-.5599,-.6777;-5.8188,-.8443,1.3919;-5.8222,-.8403,-1.3867;-3.7998,-.1128,1.0657;-3.4295,-.0138,2.0064;-3.8024,-.1098,-1.0635;-3.4346,-.0081,-2.0049;.8923,-.6472,-.0032;-1.5447,.7657,0;-1.7085,1.9885,.0015;2.1274,1.9583,.0023;2.8862,1.7788,-1.2141;3.4167,.8148,-1.1902;2.2078,1.7792,-2.0787;3.6357,2.5807,-1.3595;1.1061,2.878,-.0027;.5731,3.0156,-.9447;.569,3.0213,.9361;2.8773,1.7818,1.2246;2.1928,1.7877,2.0844;3.4052,.8162,1.2086;3.6279,2.5823,1.372;-.8954,.3432,-1.3049;-.8936,.3403,1.3032;.2156,-.2694,-1.264;.718,-.5823,-2.1963;.2174,-.272,1.2594;.7212,-.5867,2.1902;2.0174,-1.4346,-.005;2.6455,-1.8576,-1.2237;2.6482,-1.8593,1.2118;3.1552,-2.187,-2.2108;3.1601,-2.1897,2.1974; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C12H15BN7)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:-3.0418,.1663,.0006;-5.0485,-.5619,.6817;-5.0502,-.5599,-.6777;-5.8188,-.8443,1.3919;-5.8222,-.8403,-1.3867;-3.7998,-.1128,1.0657;-3.4295,-.0138,2.0064;-3.8024,-.1098,-1.0635;-3.4346,-.0081,-2.0049;.8923,-.6472,-.0032;-1.5447,.7657,0;-1.7085,1.9885,.0015;2.1274,1.9583,.0023;2.8862,1.7788,-1.2141;3.4167,.8148,-1.1902;2.2078,1.7792,-2.0787;3.6357,2.5807,-1.3595;1.1061,2.878,-.0027;.5731,3.0156,-.9447;.569,3.0213,.9361;2.8773,1.7818,1.2246;2.1928,1.7877,2.0844;3.4052,.8162,1.2086;3.6279,2.5823,1.372;-.8954,.3432,-1.3049;-.8936,.3403,1.3032;.2156,-.2694,-1.264;.718,-.5823,-2.1963;.2174,-.272,1.2594;.7212,-.5867,2.1902;2.0174,-1.4346,-.005;2.6455,-1.8576,-1.2237;2.6482,-1.8593,1.2118;3.1552,-2.187,-2.2108;3.1601,-2.1897,2.1974; chk=12_p_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 11 1 14 12 1 1 1 12 1 1 12 1 1 1 14 14 12 1 12 1 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 3 1 2 0 1 1 1 0 1 1 0 1 1 1 2 2 0 1 0 1 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_p_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 830 A 830 1275 945 71 70 1451.8043483524 35 35 35 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0307911543 0.000000 2.240781 0.000000 2.240781 1.359434 0.000000 3.266317 1.085099 2.225943 0.000000 3.266311 2.225953 1.085100 2.778661 0.000000 1.336768 1.381439 2.191537 2.172068 3.260996 0.000000 2.050900 2.162482 3.182665 2.603090 4.233433 1.015811 0.000000 1.336766 2.191555 1.381458 3.261011 2.172071 2.129177 3.093951 0.000000 2.050978 3.182644 2.162419 4.233397 2.602968 3.093982 4.011301 1.015799 0.000000 4.017308 5.980769 5.981298 6.857398 6.858327 4.841866 4.808087 4.842839 4.810103 0.000000 1.612634 3.808393 3.808551 4.774658 4.774907 2.644409 2.861085 2.644755 2.861829 2.816929 0.000000 2.257912 4.257075 4.257060 5.181935 5.181905 3.149849 3.315237 3.149842 3.315334 3.702856 1.233762 0.000000 5.470984 7.635853 7.636845 8.539748 8.541550 6.368019 6.227738 6.369866 6.231457 2.883354 3.860889 3.836036 0.000000 6.262344 8.487213 8.291207 9.457753 9.095433 7.312885 7.312554 6.951777 6.615983 3.365570 4.704621 4.757465 1.444852 0.000000 6.599265 8.778311 8.593044 9.732105 9.388046 7.617542 7.601014 7.279137 6.948421 3.149428 5.102375 5.391239 2.095682 1.100500 0.000000 5.872186 8.108877 7.753200 9.129800 8.474747 7.039706 7.189001 6.381295 5.919124 3.453299 4.407845 4.439407 2.090225 1.099057 1.783477 0.000000 7.229642 9.458188 9.261356 10.425341 10.057645 8.271795 8.244847 7.915266 7.556937 4.447985 5.654973 5.546485 2.125261 1.107201 1.787422 1.788483 0.000000 4.955672 7.083830 7.083442 7.984672 7.983960 5.844183 5.742044 5.843450 5.740782 3.531677 3.389508 2.951846 1.374422 2.417589 3.317515 2.594403 2.885836 0.000000 4.698853 6.858968 6.669069 7.823950 7.480854 5.740241 5.822951 5.378374 5.131096 3.795274 3.231005 2.675022 2.104912 2.636889 3.604149 2.342433 3.121046 1.091050 0.000000 4.697236 6.667836 6.855986 7.480274 7.820187 5.378264 5.132782 5.736820 5.818526 3.800561 3.229805 2.669671 2.104891 3.396561 4.183186 3.649279 3.855938 1.091007 1.880765 0.000000 6.256517 8.282882 8.482210 9.085521 9.453940 6.942512 6.603890 7.309729 7.312568 3.368623 4.699608 4.750655 1.444868 2.438712 2.656615 3.370501 2.809074 2.417703 3.396732 2.635900 0.000000 5.862741 7.741038 8.099426 8.461193 9.121149 6.368685 5.904337 7.032171 7.184295 3.460885 4.399733 4.427048 2.090114 3.370598 3.628757 4.163140 3.817220 2.593386 3.647808 2.340298 1.099039 0.000000 6.591288 8.581462 8.771841 9.374040 9.727543 7.266016 6.930975 7.613727 7.601856 3.150310 5.095525 5.383418 2.095725 2.657984 2.398852 3.628661 3.124287 3.317213 4.182647 3.602832 1.100533 1.783476 0.000000 7.225166 9.254335 9.454336 10.049009 10.422593 7.907489 7.546499 8.269739 8.245759 4.450171 5.651403 5.541529 2.125334 2.807729 3.119866 3.816933 2.731449 2.887356 3.858357 3.120873 1.107212 1.788490 1.787510 0.000000 2.518421 4.691903 4.297811 5.737805 5.067635 3.776634 4.184952 2.951951 2.657219 2.423029 1.517517 2.252779 3.668054 4.045993 4.339310 3.505794 5.053742 3.482438 3.070514 3.786657 4.764617 4.807360 5.003632 5.713132 0.000000 2.518258 4.296875 4.691616 5.066409 5.737656 2.950845 2.655318 3.776833 4.185799 2.423026 1.517570 2.252784 3.665594 4.763701 5.002073 4.808928 5.711693 3.484867 3.789607 3.075997 4.037825 3.497284 4.326094 5.047345 2.608033 0.000000 3.521305 5.619816 5.306299 6.618030 6.066007 4.644934 4.903874 4.026153 3.733758 1.479992 2.401629 3.225213 3.197034 3.365969 3.380504 2.971369 4.452981 3.505756 3.319778 3.974164 4.181576 4.399183 4.179214 5.169587 1.269340 2.862249 0.000000 4.418387 6.444798 5.964749 7.461409 6.595154 5.592026 5.931881 4.684017 4.196423 2.200948 3.429327 4.162585 3.643436 3.352720 3.201094 2.794621 4.383810 4.115379 3.812129 4.776985 4.685537 5.110382 4.557407 5.587022 2.062521 3.961588 1.104231 0.000000 3.521264 5.305459 5.619901 6.064747 6.618375 4.025033 3.731604 4.645549 4.905351 1.479986 2.401655 3.225145 3.194105 4.176855 4.173374 4.394498 5.165330 3.507891 3.973998 3.327732 3.360679 2.970647 3.368755 4.448706 2.862247 1.269340 2.523449 3.505495 0.000000 4.418357 5.963716 6.444768 6.593589 7.461638 4.682798 4.194107 5.592597 5.933335 2.200918 3.429354 4.162469 3.638881 4.676762 4.545050 5.102071 5.579157 4.118462 4.777699 3.822814 3.345303 2.795440 3.183652 4.377348 3.961576 2.062518 3.505477 4.386504 1.104219 0.000000 5.306398 7.152597 7.153188 7.981530 7.982598 6.060734 5.977679 6.061768 5.979824 1.373262 4.186834 5.059660 3.394685 3.541570 2.902237 3.829518 4.536117 4.407887 4.772166 4.778960 3.549187 3.844413 2.909484 4.541519 3.651653 3.651735 2.487852 2.686399 2.487981 2.686587 0.000000 6.159549 8.031637 7.823419 8.916957 8.530183 7.058827 7.123115 6.682486 6.402986 2.455288 5.092809 5.937269 4.041316 3.644318 2.781648 3.761484 4.549411 5.127061 5.302908 5.725373 4.392389 4.943333 3.693559 5.235938 4.169884 4.872456 2.903176 2.507526 3.817770 4.119803 1.434841 0.000000 6.159995 7.823234 8.032648 8.529473 8.918442 6.681874 6.401194 7.060254 7.125565 2.455301 5.093030 5.937271 4.038296 4.379136 3.675767 4.925419 5.224929 5.127885 5.720223 5.312154 3.648302 3.777472 2.780564 4.551163 4.872517 4.170210 3.817713 4.119623 2.903484 2.507957 1.434832 2.435487 0.000000 6.987876 8.849185 8.504468 9.762894 9.115179 7.962973 8.115767 7.351103 6.943694 3.516427 5.974518 6.781222 4.810154 4.097957 3.181346 4.079934 4.866900 5.893158 5.944552 6.611934 5.256508 5.930719 4.557875 5.983814 4.861040 5.926862 3.635211 2.918107 4.933553 5.277699 2.593541 1.158739 3.475430 0.000000 6.988571 8.504608 8.850516 9.114792 9.764720 7.350786 6.942176 7.964648 8.118402 3.516384 5.974766 6.781066 4.805248 5.240377 4.535310 5.911333 5.969400 5.894151 6.607596 5.954731 4.098620 4.094857 3.173851 4.865345 5.926940 4.861380 4.933490 5.277520 3.635471 2.918493 2.593537 3.475500 1.158746 4.408224 0.000000 C12H15BN7(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 0 252.98629999999991 AuxInfo=1/0/N:2,3,32,33,27,29,31,10,1,11,34,35,6,8,25,26;18,14,21,13/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(2,3)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;1.3/rA:35nC3C3C3HHNHNHC3B4HNCHHHC3HHCHHHN2N2C3HC3HC3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;s1;s11;;s13;s14;s14;s14;s13;s18;s18;s13;s21;s21;s21;s11;s11;s10s25;s27;s10s26;s29;s10;s31;s31;s32;s33;/rC:3.0465,.1644,.0008;5.054,-.5594,-.6829;5.055,-.5639,.6765;5.8247,-.8381,-1.394;5.8269,-.8472,1.3846;3.8052,-.1093,-1.0653;3.4353,-.006,-2.0057;3.8068,-.1163,1.0639;3.4385,-.0192,2.0055;-.8871,-.6511,-.0011;1.5491,.763,.0035;1.7123,1.9859,.0078;-2.1236,1.9536,.0051;-2.8829,1.768,1.2203;-3.4128,.8039,1.1917;-2.2048,1.7647,2.0852;-3.6329,2.5688,1.3691;-1.1028,2.8739,.0149;-.5703,3.0073,.9578;-.5654,3.0219,-.9229;-2.8729,1.7825,-1.2184;-2.1879,1.7928,-2.0778;-3.4002,.8166,-1.2071;-3.6239,2.5833,-1.3623;.8995,.334,1.3061;.8989,.3434,-1.302;-.2112,-.279,1.2618;-.7138,-.5965,2.1923;-.2119,-.2697,-1.2616;-.715,-.5803,-2.1942;-2.0117,-1.4392,-.0036;-2.6402,-1.8683,1.2129;-2.6418,-1.8585,-1.2226;-3.1501,-2.2026,2.1982;-3.1531,-2.1845,-2.21; 0.5527213 0.2027260 0.1901675 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 932 932 932 932 932 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -873.891413665835 -874.117296122580 -0.225882456745 -874.351367695834 -0.234071573254 -874.351699833617 -0.000332137782 -874.351772651020 -0.000072817403 -874.351788194754 -0.000015543735 -874.351789588822 -0.000001394068 -874.351790375422 -0.000000786600 -874.351790625547 -0.000000250125 -874.351790738462 -0.000000112916 -874.351790794026 -0.000000055563 -874.351790818649 -0.000000024624 -874.351790832409 -0.000000013760 -874.351790841457 -0.000000009048 -874.351790845664 -0.000000004207 -874.351790846359 -0.000000000695 -874.351790846537 -0.000000000178 -874.351790846723 -0.000000000186 -874.351790846763 -0.000000000040 -874.351790846805 -0.000000000041 -874.351790847 20 0.7580 8.697715180449e+02 -4.937003471748e+03 1.741106605658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571057744 LenY= 1570163774 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. 0.7580 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 C C C H H N H N H C B H N C H H H C H H C H H H N N C H C H C C C N N 13 13 13 1 1 14 1 14 1 13 11 1 14 13 1 1 1 13 1 1 13 1 1 1 14 14 13 1 13 1 13 13 13 14 14 0.00526 0.00011 0.00011 0.00001 0.00001 0.00009 0.00001 0.00010 0.00001 -0.00251 0.00375 0.00324 0.01935 0.00281 0.00006 0.00121 0.00396 0.08094 -0.00683 -0.00686 0.00268 0.00119 0.00009 0.00397 -0.00036 -0.00034 0.00024 -0.00006 0.00022 -0.00006 0.00451 -0.00524 -0.00524 0.00189 0.00189 5.91447 0.12406 0.12486 0.02530 0.02574 0.03017 0.02680 0.03153 0.02679 -2.82582 5.37284 14.49458 6.25127 3.16110 0.26354 5.42501 17.70819 90.98952 -30.51280 -30.66321 3.00722 5.32789 0.38141 17.76182 -0.11523 -0.11083 0.26828 -0.26270 0.25013 -0.25527 5.07229 -5.89109 -5.89388 0.61141 0.61189 2.11043 0.04427 0.04455 0.00903 0.00918 0.01077 0.00956 0.01125 0.00956 -1.00832 1.91716 5.17203 2.23061 1.12796 0.09404 1.93578 6.31872 32.46732 -10.88772 -10.94140 1.07305 1.90112 0.13610 6.33786 -0.04112 -0.03955 0.09573 -0.09374 0.08925 -0.09109 1.80992 -2.10209 -2.10308 0.21817 0.21834 1.97285 0.04138 0.04165 0.00844 0.00859 0.01006 0.00894 0.01052 0.00894 -0.94259 1.79219 4.83487 2.08520 1.05443 0.08791 1.80959 5.90681 30.35084 -10.17797 -10.22815 1.00310 1.77719 0.12723 5.92471 -0.03844 -0.03697 0.08949 -0.08763 0.08343 -0.08515 1.69193 -1.96506 -1.96599 0.20395 0.20410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.006114 0.000726 0.000727 0.000381 0.000381 0.000926 0.000565 0.000929 0.000565 0.001265 0.001293 0.006802 -0.105751 -0.002945 0.001138 -0.004936 0.004583 -0.079790 -0.017927 -0.017488 -0.003132 -0.004990 0.001030 0.004457 -0.000992 -0.001163 -0.003835 -0.001846 -0.003798 -0.001839 -0.007607 -0.002830 -0.002814 -0.002127 -0.002162 -0.002981 -0.000273 -0.000274 -0.000135 -0.000134 -0.000032 -0.000261 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0.007301 0.007269 -0.038948 -0.038923 -0.000009 -0.000091 0.000087 -0.000142 0.000140 -0.000858 -0.000630 0.000859 0.000623 -0.000019 -0.000013 -0.000026 -0.001203 -0.011298 -0.005484 -0.004671 -0.007517 -0.003591 0.042005 -0.042535 0.011231 0.004605 0.005553 0.007549 -0.001028 0.001153 0.001036 0.000802 -0.001070 -0.000814 -0.000239 -0.004808 0.004884 0.003607 -0.003973 0.000002 0.000075 -0.000073 0.000077 -0.000075 -0.000613 0.000316 0.000619 -0.000314 0.000044 0.000043 0.000021 0.002656 -0.007862 -0.004089 -0.004995 -0.000257 0.005699 0.017885 -0.018575 0.007621 0.004847 0.004160 0.000214 0.005203 -0.005462 -0.000673 -0.002606 0.000745 0.002614 0.000394 -0.004013 0.003889 0.000831 -0.000233 0.0 -0.0112 0.9999 0.0813 0.9966 0.0112 0.9967 -0.0813 -9.0E-4 -0.0031 -0.003 0.0062 -0.42 -0.408 0.829 -0.15 -0.146 0.296 -0.14 -0.136 0.276 1 C 13 -0.0167 -0.36 0.9328 0.277 0.8947 0.3503 0.9607 -0.2643 -0.0848 -5.0E-4 -3.0E-4 8.0E-4 -0.064 -0.045 0.109 -0.023 -0.016 0.039 -0.021 -0.015 0.036 2 C 13 0.0202 0.3588 0.9332 0.2769 0.8949 -0.35 0.9607 -0.2654 0.0813 -5.0E-4 -3.0E-4 8.0E-4 -0.064 -0.045 0.11 -0.023 -0.016 0.039 -0.021 -0.015 0.037 3 C 13 -0.0605 -0.5436 0.8372 0.4489 0.7343 0.5092 0.8916 -0.4066 -0.1996 -3.0E-4 -3.0E-4 5.0E-4 -0.152 -0.139 0.292 -0.054 -0.05 0.104 -0.051 -0.046 0.097 4 H 1 0.0623 0.5387 0.8402 0.4481 0.7371 -0.5058 0.8918 -0.408 0.1955 -3.0E-4 -3.0E-4 5.0E-4 -0.152 -0.139 0.291 -0.054 -0.05 0.104 -0.051 -0.046 0.097 5 H 1 0.2972 0.3524 0.8874 -0.3948 0.8916 -0.2218 0.8694 0.2844 -0.4041 -0.0014 0.0 0.0014 -0.055 0.002 0.053 -0.02 0.001 0.019 -0.018 0.001 0.018 6 N 14 0.5941 0.7152 0.3682 0.1198 -0.5313 0.8387 0.7954 -0.4542 -0.4013 -7.0E-4 -6.0E-4 0.0013 -0.378 -0.317 0.695 -0.135 -0.113 0.248 -0.126 -0.106 0.232 7 H 1 -0.2963 -0.3575 0.8857 -0.3962 0.8898 0.2266 0.8691 0.2837 0.4053 -0.0014 0.0 0.0014 -0.055 0.002 0.053 -0.02 0.001 0.019 -0.018 0.001 0.018 8 N 14 0.594 0.7184 -0.362 -0.1197 0.5239 0.8433 0.7955 -0.4576 0.3972 -7.0E-4 -6.0E-4 0.0013 -0.378 -0.316 0.694 -0.135 -0.113 0.248 -0.126 -0.105 0.231 9 H 1 -0.5788 0.8154 -0.005 -0.005 0.0026 1.0 0.8154 0.5788 0.0026 -0.0075 0.0018 0.0057 -1.001 0.241 0.76 -0.357 0.086 0.271 -0.334 0.081 0.253 10 C 13 -5.0E-4 -0.0052 1.0 0.8235 0.5673 0.0033 -0.5673 0.8235 0.004 -0.005 -8.0E-4 0.0058 -0.849 -0.145 0.994 -0.303 -0.052 0.355 -0.283 -0.048 0.331 11 B 11 8.0E-4 -0.0047 1.0 0.3414 0.9399 0.0041 0.9399 -0.3414 -0.0024 -0.0053 -0.0028 0.0081 -2.823 -1.481 4.303 -1.007 -0.528 1.535 -0.942 -0.494 1.435 12 H 1 -0.007 -0.0077 0.9999 0.901 0.4337 0.0096 -0.4338 0.901 0.0039 -0.2531 -0.2459 0.499 -9.76 -9.484 19.244 -3.482 -3.384 6.867 -3.255 -3.164 6.419 13 N 14 -0.7003 0.7066 -0.1019 0.4894 0.5791 0.652 -0.5197 -0.4067 0.7514 -0.0143 -0.0066 0.0209 -1.917 -0.889 2.806 -0.684 -0.317 1.001 -0.639 -0.297 0.936 14 C 13 0.5641 0.1213 0.8167 -0.5151 0.8248 0.2333 0.6453 0.5523 -0.5278 -0.0058 -0.0038 0.0096 -3.099 -2.006 5.106 -1.106 -0.716 1.822 -1.034 -0.669 1.703 15 H 1 0.9526 -0.1867 0.2402 0.0854 0.9219 0.3779 -0.292 -0.3395 0.8941 -0.0065 -0.0051 0.0116 -3.461 -2.714 6.175 -1.235 -0.969 2.203 -1.154 -0.905 2.06 16 H 1 0.5454 -0.5261 0.6525 0.2434 0.8443 0.4774 0.8021 0.1015 -0.5885 -0.0061 -0.0043 0.0103 -3.228 -2.274 5.503 -1.152 -0.812 1.964 -1.077 -0.759 1.836 17 H 1 0.8521 0.5234 0.0076 -0.0037 -0.0085 1.0 -0.5234 0.852 0.0053 -0.4326 -0.4225 0.855 -58.048 -56.691 114.739 -20.713 -20.229 40.942 -19.363 -18.91 38.273 18 C 13 0.7418 0.4811 -0.4672 -0.4711 0.8696 0.1475 0.4773 0.1107 0.8717 -0.0556 8.0E-4 0.0548 -29.658 0.427 29.231 -10.583 0.152 10.43 -9.893 0.142 9.751 19 H 1 0.7395 0.4734 0.4786 -0.4698 0.8721 -0.1368 -0.4821 -0.1237 0.8673 -0.0556 8.0E-4 0.0548 -29.666 0.434 29.232 -10.586 0.155 10.431 -9.896 0.145 9.751 20 H 1 -0.7025 0.7035 0.1081 -0.4931 -0.5906 0.6388 0.5132 0.3954 0.7617 -0.0142 -0.0065 0.0207 -1.904 -0.875 2.78 -0.679 -0.312 0.992 -0.635 -0.292 0.927 21 C 13 0.9541 -0.1837 -0.2364 0.0881 0.9269 -0.3647 0.2861 0.3271 0.9006 -0.0065 -0.0051 0.0116 -3.456 -2.715 6.171 -1.233 -0.969 2.202 -1.153 -0.906 2.059 22 H 1 -0.5713 -0.1326 0.81 -0.5141 0.8271 -0.2272 0.6399 0.5461 0.5407 -0.0058 -0.0038 0.0096 -3.093 -2.016 5.109 -1.104 -0.719 1.823 -1.032 -0.673 1.704 23 H 1 -0.5492 0.5231 0.6517 0.2501 0.847 -0.4691 0.7974 0.0946 0.596 -0.006 -0.0043 0.0103 -3.219 -2.271 5.49 -1.149 -0.81 1.959 -1.074 -0.758 1.831 24 H 1 -0.488 0.7901 -0.3711 0.8635 0.3748 -0.3374 0.1275 0.4851 0.8651 -0.0082 0.0011 0.007 -0.315 0.043 0.271 -0.112 0.015 0.097 -0.105 0.014 0.091 25 N 14 -0.4837 0.7741 0.4084 0.8691 0.3699 0.3283 -0.1031 -0.5138 0.8517 -0.0078 8.0E-4 0.007 -0.302 0.03 0.272 -0.108 0.011 0.097 -0.101 0.01 0.091 26 N 14 0.8771 0.2512 -0.4094 0.3692 0.1928 0.9091 -0.3073 0.9486 -0.0764 -0.0055 -0.0034 0.0089 -0.734 -0.455 1.189 -0.262 -0.162 0.424 -0.245 -0.152 0.397 27 C 13 0.8341 -0.2253 -0.5036 0.5258 0.6011 0.6018 -0.1671 0.7667 -0.6198 -0.0022 -0.0016 0.0038 -1.161 -0.845 2.006 -0.414 -0.302 0.716 -0.387 -0.282 0.669 28 H 1 0.8757 0.2422 0.4177 -0.3761 -0.2003 0.9047 -0.3027 0.9493 0.0843 -0.0054 -0.0033 0.0087 -0.722 -0.441 1.164 -0.258 -0.158 0.415 -0.241 -0.147 0.388 29 C 13 0.8273 -0.2363 0.5096 0.536 0.6033 -0.5905 -0.1679 0.7617 0.6258 -0.0022 -0.0016 0.0038 -1.163 -0.841 2.004 -0.415 -0.3 0.715 -0.388 -0.281 0.668 30 H 1 0.0018 -0.0032 1.0 0.8549 0.5188 1.0E-4 -0.5188 0.8549 0.0037 -0.0423 -0.0411 0.0834 -5.673 -5.517 11.19 -2.024 -1.969 3.993 -1.892 -1.84 3.733 31 C 13 -0.6432 0.7657 -0.001 0.6325 0.5321 0.5629 -0.4315 -0.3614 0.8265 -0.0115 -0.001 0.0125 -1.547 -0.13 1.677 -0.552 -0.046 0.598 -0.516 -0.043 0.559 32 C 13 -0.6431 0.7657 0.0083 0.6317 0.5366 -0.5594 0.4328 0.3546 0.8289 -0.0115 -0.001 0.0125 -1.547 -0.129 1.677 -0.552 -0.046 0.598 -0.516 -0.043 0.559 33 C 13 -0.4085 -0.2476 0.8785 0.7359 0.4799 0.4775 -0.5399 0.8416 -0.0138 -0.0335 -0.0252 0.0587 -1.292 -0.971 2.263 -0.461 -0.347 0.808 -0.431 -0.324 0.755 34 N 14 PT20873.300S 2024-09-25T12:29:06.000 -14.54022 -14.54020 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1.04952 1.05154 1.06285 1.07085 1.08041 1.08953 1.08963 1.10170 1.11523 1.11591 1.11950 1.12316 1.12931 1.13662 1.14542 1.15147 1.15865 1.17343 1.17455 1.17717 1.19514 1.20063 1.20816 1.21268 1.22821 1.23490 1.24414 1.25811 1.25887 1.26419 1.26431 1.27509 1.28232 1.28364 1.31279 1.31624 1.32131 1.32396 1.32639 1.33547 1.33887 1.34368 1.34970 1.35391 1.35702 1.36000 1.37240 1.37758 1.37873 1.38235 1.38970 1.39506 1.39922 1.41291 1.42060 1.42961 1.43534 1.43563 1.44159 1.45387 1.46904 1.47122 1.48047 1.48986 1.49132 1.50773 1.50797 1.51389 1.51717 1.52983 1.53296 1.53372 1.54967 1.56181 1.56593 1.57328 1.57380 1.57486 1.58164 1.58313 1.58984 1.60483 1.60709 1.61132 1.62002 1.62697 1.62918 1.64220 1.64493 1.64561 1.65018 1.65524 1.66251 1.67766 1.68059 1.68521 1.71444 1.72836 1.73308 1.73804 1.74431 1.76196 1.76355 1.77384 1.77725 1.78116 1.79229 1.80977 1.81926 1.82306 1.82854 1.83521 1.83826 1.84405 1.85708 1.86194 1.88828 1.88926 1.89434 1.90272 1.91577 1.93522 1.93575 1.94786 1.94843 1.97584 1.98115 1.98931 2.00568 2.01236 2.02764 2.02904 2.04519 2.05620 2.06711 2.07251 2.08040 2.09023 2.09528 2.11210 2.11398 2.13797 2.15677 2.16061 2.17952 2.19420 2.19841 2.21250 2.22125 2.24418 2.25340 2.25364 2.27570 2.29205 2.29436 2.31607 2.31655 2.31866 2.33697 2.36089 2.38529 2.38534 2.39300 2.39836 2.41974 2.42695 2.43203 2.45293 2.45631 2.46623 2.48108 2.49056 2.51163 2.52105 2.52576 2.54046 2.55250 2.56857 2.58850 2.59231 2.60092 2.60763 2.61679 2.62808 2.64183 2.65236 2.66181 2.66617 2.66863 2.69609 2.69776 2.70836 2.70891 2.71408 2.73276 2.73308 2.73774 2.74890 2.75077 2.75576 2.76150 2.76353 2.76838 2.79651 2.79867 2.80585 2.81301 2.83226 2.83259 2.84547 2.85337 2.86465 2.87028 2.87738 2.87936 2.89744 2.90988 2.91567 2.91688 2.94262 2.94552 2.94904 2.95376 2.95642 2.96130 2.98562 2.99025 2.99644 3.00123 3.01203 3.01855 3.02223 3.02597 3.03057 3.03674 3.03829 3.04323 3.05215 3.05460 3.06979 3.07154 3.07895 3.08205 3.09407 3.09745 3.10048 3.11186 3.11208 3.11814 3.13207 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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)|Beta|Orbitals: 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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) GINC-BERON07 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-874.3517908 S2=0.757979 S2-1=0. 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