Gaussian 16 GINC-MAGINET224 SOLE Title Card Required ES64L-G16RevA.03 17-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm) nosymm pop=(Orbitals=20) 208.1738999999999 1 1 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.8845,2.9042,.0919;-7.4387,2.9042,.0919;-6.74,4.0946,.0919;-7.4665,5.2971,.0921;-8.8565,5.2971,.0922;-9.583,4.0946,.0922;-8.1619,.699,.0916;-5.6412,4.1112,.0918;-6.9205,6.2524,.0921;-9.4025,6.2523,.0924;-10.6818,4.1114,.0924;-7.0117,1.5106,.0918;-9.3115,1.5105,.0917;-5.6208,1.035,.0918;-5.1206,1.3953,-.7828;-5.1196,1.3985,.9645;-5.6097,-.0349,.0937;-10.7024,1.0349,.0916;-11.2031,1.3967,.9653;-11.2031,1.397,-.782;-10.7136,-.035,.0914;-8.5802,-.7829,.0698;-8.1982,-1.6309,1.1098;-9.3411,-1.2774,-.9895;-8.5764,-2.9732,1.09;-7.5976,-1.241,1.9443;-9.7204,-2.6199,-1.0089;-9.6425,-.6091,-1.8091;-9.3381,-3.4678,.0305;-8.2748,-3.6418,1.9093;-10.3207,-3.0093,-1.844;-9.6363,-4.5262,.0152; g16 /home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/sole/POM/photo-CO2-Rebpy_boost/Gau-17164.inp" -scrdir="/home/qq/sole/POM/photo-CO2-Rebpy_boost/" mem=20GB chk=bi_cat.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=148,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/programes/qq/gaussian/g16.A03/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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 13 14 14 14 18 18 18 22 22 23 23 24 24 25 25 27 27 29 2 6 13 3 12 4 8 5 9 6 10 11 12 13 22 14 18 15 16 17 19 20 21 23 24 25 26 27 28 29 30 29 31 32 1.4458 1.3803 1.4577 1.3803 1.4575 1.4049 1.0989 1.39 1.1003 1.4049 1.1002 1.0989 1.4077 1.4072 1.54 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 2 2 7 1 1 7 12 12 12 15 15 16 13 13 13 19 19 20 7 7 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 13 13 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 22 22 7 14 14 7 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 120.4036 107.0339 132.5625 120.4093 107.0347 132.5559 118.452 121.2714 120.2766 121.1386 119.1113 119.7501 121.1411 119.7526 119.1063 118.4553 121.2745 120.2702 109.5728 140.9674 109.4509 108.1756 125.9122 125.9122 108.183 125.9085 125.9085 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 13 13 2 2 13 13 2 2 6 6 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 13 13 22 22 12 12 22 22 12 12 13 13 2 2 2 7 7 7 1 1 1 7 7 7 7 7 24 24 7 7 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 22 22 22 22 14 14 14 14 14 14 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 12 3 12 5 11 5 11 7 18 7 18 4 8 4 8 7 14 7 14 5 9 5 9 6 10 6 10 1 11 1 11 2 14 2 14 1 18 1 18 23 24 23 24 15 16 17 15 16 17 19 20 21 19 20 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 -0.0121 179.9938 179.9905 -0.0036 0.012 -179.9879 -179.9914 0.0086 0.0018 -179.9982 -179.9951 0.0049 0.006 -179.991 179.9984 0.0013 0.0041 -179.9959 -179.989 0.011 -0.0004 179.9989 179.9967 -0.004 0.0006 179.9918 -179.9987 -0.0076 -0.0065 179.9934 -179.9977 0.0022 -0.003 179.997 178.7254 -1.2746 0.0008 -179.9992 -179.15 0.85 61.3214 -118.6839 -119.9492 60.0455 -60.1161 59.8839 179.8839 119.8839 -120.1161 -0.1161 -60.0025 59.9975 179.9975 119.9975 -120.0025 -0.0025 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 18 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00155 0.00505 0.01093 0.01250 0.01352 0.01606 0.01671 0.01705 0.02014 0.02087 0.02125 0.02131 0.02138 0.02154 0.02155 0.02157 0.02160 0.02185 0.02217 0.02221 0.02264 0.02274 0.02300 0.04373 0.07526 0.07614 0.07649 0.07750 0.14665 0.15860 0.15964 0.15993 0.15998 0.16000 0.16001 0.16001 0.16004 0.16016 0.16040 0.16107 0.16185 0.16514 0.16750 0.18218 0.21976 0.21998 0.22032 0.22600 0.23199 0.24342 0.24580 0.25081 0.25501 0.26631 0.30721 0.31730 0.33654 0.33671 0.33712 0.33718 0.33740 0.33766 0.33807 0.33813 0.33987 0.35146 0.35985 0.36079 0.36605 0.37215 0.37223 0.37249 0.37382 0.37760 0.38221 0.38850 0.42100 0.42166 0.42379 0.43304 0.45978 0.46107 0.46455 0.46522 0.46724 0.47733 0.48243 0.52360 0.57774 -2.18248678e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.65572 2.64002 2.63477 2.64006 2.63481 2.63403 2.05847 2.66687 2.06113 2.63400 2.06109 2.05846 2.55466 2.55471 2.77173 2.76155 2.76158 2.07417 2.07567 2.06745 2.07377 2.07557 2.06754 2.65604 2.65618 2.63571 2.06115 2.63567 2.06115 2.64291 2.06148 2.64292 2.06149 2.06239 2.12567 1.86005 2.29746 2.12560 1.86035 2.29722 2.03299 2.12640 2.12379 2.12457 2.07901 2.07960 2.12455 2.07955 2.07908 2.03299 2.12600 2.12419 1.90239 2.19094 2.18985 1.90088 2.16682 2.21390 1.90107 2.16755 2.21307 1.89645 1.91832 1.90679 1.91461 1.90984 1.91764 1.89570 1.91945 1.90661 1.91442 1.91058 1.91689 2.09333 2.09314 2.09672 2.08929 2.09558 2.09813 2.08916 2.09617 2.09767 2.09650 2.08811 2.09857 2.09662 2.08791 2.09864 2.09806 2.09255 2.09258 -0.00043 -3.13773 -3.13794 0.00794 0.00017 3.13765 3.13653 -0.00917 -0.00696 3.07933 3.13927 -0.05763 0.00003 3.13779 3.13612 -0.00930 -0.00621 3.07847 3.14026 -0.05825 0.00061 3.14091 -3.13715 0.00315 -0.00090 -3.14102 -3.14119 0.00187 0.00047 -3.13701 3.14060 0.00311 0.00195 -3.08078 -3.13955 0.06091 0.00319 -3.08127 -3.13850 0.06023 0.99125 -2.15093 -2.15023 0.99078 -0.79913 1.29609 -2.88174 2.27516 -1.91280 0.19255 -0.77790 1.31731 -2.86085 2.29834 -1.88963 0.21539 3.13822 0.01699 -0.00279 -3.12402 3.14101 0.02010 -0.00117 -3.12208 0.00412 -3.13323 3.12533 -0.01202 0.00379 -3.13377 3.12468 -0.01288 -0.00152 3.13990 3.13581 -0.00596 -0.00247 3.13929 3.13506 -0.00636 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.64291 2.06148 2.64291 2.06149 2.06239 2.12565 1.86005 2.29747 2.12562 1.86035 2.29721 2.03298 2.12640 2.12379 2.12457 2.07901 2.07961 2.12456 2.07956 2.07907 2.03299 2.12601 2.12417 1.90239 2.19096 2.18984 1.90088 2.16682 2.21389 1.90107 2.16755 2.21306 1.89646 1.91830 1.90678 1.91462 1.90986 1.91763 1.89569 1.91948 1.90661 1.91441 1.91058 1.91689 2.09333 2.09315 2.09671 2.08929 2.09558 2.09813 2.08917 2.09617 2.09767 2.09651 2.08810 2.09857 2.09662 2.08791 2.09865 2.09806 2.09255 2.09258 -0.00046 -3.13782 -3.13807 0.00775 0.00018 3.13762 3.13667 -0.00908 -0.00677 3.07933 3.13935 -0.05773 0.00006 3.13779 3.13623 -0.00922 -0.00609 3.07845 3.14032 -0.05833 0.00061 3.14090 -3.13714 0.00315 -0.00091 -3.14101 -3.14120 0.00189 0.00048 -3.13696 3.14058 0.00314 0.00194 -3.08065 -3.13961 0.06099 0.00308 -3.08120 -3.13856 0.06035 0.99126 -2.15093 -2.15028 0.99072 -0.79940 1.29582 -2.88203 2.27472 -1.91323 0.19209 -0.77769 1.31752 -2.86063 2.29834 -1.88963 0.21540 3.13818 0.01695 -0.00282 -3.12405 3.14105 0.02015 -0.00114 -3.12203 0.00413 -3.13322 3.12533 -0.01202 0.00378 -3.13377 3.12467 -0.01289 -0.00150 3.13991 3.13583 -0.00595 -0.00249 3.13929 3.13504 -0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000684 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.540452e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 13 14 14 14 18 18 18 22 22 23 23 24 24 25 25 27 27 29 2 6 13 3 12 4 8 5 9 6 10 11 12 13 22 14 18 15 16 17 19 20 21 23 24 25 26 27 28 29 30 29 31 32 1.4053 1.397 1.3943 1.3971 1.3943 1.3939 1.0893 1.4112 1.0907 1.3939 1.0907 1.0893 1.3519 1.3519 1.4667 1.4613 1.4614 1.0976 1.0984 1.094 1.0974 1.0983 1.0941 1.4055 1.4056 1.3948 1.0907 1.3947 1.0907 1.3986 1.0909 1.3986 1.0909 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 2 2 7 1 1 7 12 12 12 15 15 16 13 13 13 19 19 20 7 7 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 13 13 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 22 22 7 14 14 7 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 121.7917 106.5731 131.6346 121.7881 106.5901 131.6212 116.4817 121.8336 121.6844 121.729 119.1185 119.1525 121.7278 119.1496 119.1226 116.4817 121.811 121.7069 108.9991 125.5319 125.4691 108.9124 124.1498 126.8469 108.9232 124.1916 126.7995 108.6586 109.9117 109.2512 109.6992 109.4259 109.8724 108.6158 109.9763 109.2407 109.6883 109.4682 109.8299 119.939 119.928 120.133 119.7078 120.0682 120.2137 119.7002 120.1015 120.1877 120.1209 119.6397 120.239 120.1277 119.6284 120.2434 120.2098 119.8944 119.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 13 13 2 2 13 13 2 2 6 6 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 13 13 22 22 12 12 22 22 12 12 13 13 2 2 2 7 7 7 1 1 1 7 7 7 7 7 24 24 7 7 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 22 22 22 22 14 14 14 14 14 14 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 3 12 3 12 5 11 5 11 7 18 7 18 4 8 4 8 7 14 7 14 5 9 5 9 6 10 6 10 1 11 1 11 2 14 2 14 1 18 1 18 23 24 23 24 15 16 17 15 16 17 19 20 21 19 20 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 -0.0245 -179.7788 -179.7909 0.4548 0.0096 179.774 179.71 -0.5256 -0.3988 176.4324 179.8669 -3.302 0.0016 179.782 179.6866 -0.533 -0.3557 176.3831 179.9237 -3.3375 0.0351 179.9609 -179.7456 0.1802 -0.0513 -179.9671 -179.9771 0.1071 0.0271 -179.7376 179.9429 0.1782 0.1115 -176.5158 -179.883 3.4898 0.1827 -176.5437 -179.8228 3.4507 56.7944 -123.2389 -123.1992 56.7675 -45.787 74.2606 -165.1117 130.3569 -109.5956 11.0322 -44.5704 75.4762 -163.9149 131.6853 -108.268 12.3409 179.8068 0.9734 -0.1598 -178.9933 179.9666 1.1516 -0.0668 -178.8817 0.2363 -179.5206 179.068 -0.6889 0.2171 -179.5518 179.031 -0.7379 -0.087 179.9031 179.6685 -0.3414 -0.1416 179.8683 179.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 14 18 22 23 24 25 27 29 12 13 8 9 10 11 15 16 17 19 20 21 26 28 30 31 32 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 449 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 32 32 32 1.00e+00 60 F Grimme-D3(BJ) -0.0688377241 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1738999999999 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.8845,2.9042,.0919;-7.4387,2.9042,.0919;-6.74,4.0946,.0919;-7.4665,5.2971,.0921;-8.8565,5.2971,.0922;-9.583,4.0947,.0922;-8.1619,.699,.0916;-5.6412,4.1112,.0918;-6.9205,6.2524,.0921;-9.4025,6.2523,.0924;-10.6818,4.1114,.0924;-7.0117,1.5106,.0918;-9.3115,1.5105,.0917;-5.6208,1.035,.0918;-5.1206,1.3953,-.7828;-5.1196,1.3985,.9645;-5.6097,-.0349,.0937;-10.7024,1.0349,.0916;-11.2031,1.3967,.9653;-11.2031,1.397,-.782;-10.7136,-.035,.0914;-8.5802,-.7829,.0698;-8.1982,-1.6309,1.1097;-9.3411,-1.2774,-.9895;-8.5764,-2.9732,1.09;-7.5976,-1.241,1.9443;-9.7204,-2.6199,-1.0089;-9.6425,-.6092,-1.8091;-9.3381,-3.4678,.0305;-8.2748,-3.6418,1.9093;-10.3207,-3.0093,-1.844;-9.6363,-4.5262,.0152; 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AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.9633,2.9266,.082;-7.5658,2.7845,.1247;-6.7143,3.8914,.1629;-7.3239,5.1449,.1566;-8.7273,5.2876,.1145;-9.5756,4.1823,.076;-8.478,.7452,.0738;-5.6312,3.7821,.1996;-6.6996,6.0388,.1861;-9.1596,6.2889,.1105;-10.6586,4.2928,.0393;-7.3044,1.415,.1131;-9.4936,1.6373,.0569;-5.9632,.8362,.0713;-5.3761,1.365,-.6905;-5.4791,.9426,1.0516;-6.0353,-.2225,-.1948;-10.9234,1.3367,.0855;-11.3987,1.9672,.8476;-11.3699,1.543,-.8966;-11.0652,.283,.3437;-8.6264,-.7139,.0528;-8.0615,-1.4912,1.0786;-9.334,-1.3319,-.9927;-8.2091,-2.878,1.056;-7.5268,-1.0094,1.898;-9.4717,-2.7197,-1.0082;-9.7566,-.7297,-1.798;-8.9119,-3.4921,.0145;-7.7769,-3.4796,1.8569;-10.0148,-3.1987,-1.8241;-9.0238,-4.5777,-.0003; 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7.300148 7.689385 6.432494 3.018750 3.776673 3.031120 4.118682 2.952876 2.687677 4.508501 4.995570 5.393922 4.075135 2.168249 1.090711 3.424371 2.160113 0.000000 5.772991 5.933952 7.258199 8.235432 8.119812 6.987399 3.763435 7.647341 9.264053 9.083188 7.188997 4.801068 4.485375 5.110705 5.793016 5.796161 4.325029 4.445019 5.396733 4.667619 3.658332 2.421486 2.802211 1.394736 2.424951 3.892835 0.000000 4.187167 4.565736 5.869895 6.652095 6.397304 5.260501 2.704387 6.431647 7.687358 7.297995 5.423627 3.776987 3.018748 4.509587 4.980224 5.404931 4.083496 3.029747 4.119411 2.929351 2.706514 2.168671 3.424578 1.090716 3.892966 4.325617 2.159823 0.000000 6.419291 6.420304 7.705103 8.783021 8.782259 7.703324 4.259899 7.982015 9.785880 9.784684 7.978568 5.164680 5.162527 5.237633 6.049019 5.703193 4.359932 5.231544 6.056645 5.676697 4.358551 2.793162 2.420562 2.420631 1.398567 3.410341 1.398572 3.410215 0.000000 6.752518 6.502570 7.637409 8.802181 8.989009 8.069114 4.638904 7.751317 9.723778 10.019230 8.486346 5.217328 5.689423 5.010332 5.976842 5.048136 4.225034 6.019533 6.618438 6.761480 5.221077 3.409578 2.154134 3.893220 1.090886 2.483155 3.414445 4.983851 2.163957 0.000000 6.500577 6.752287 8.069124 8.987770 8.799578 7.634263 4.638706 8.487799 10.018131 9.720532 7.746576 5.690790 5.215045 6.023976 6.605227 6.781716 5.229525 5.004192 5.978269 5.018022 4.233802 3.409495 3.893089 2.154002 3.414480 4.983727 1.090894 2.482530 2.164015 4.317015 0.000000 7.504946 7.506173 8.779852 9.871348 9.870390 8.777650 5.351267 9.024181 10.869531 10.868011 9.019982 6.235476 6.232993 6.219507 7.006920 6.644107 5.285448 6.212560 7.013902 6.615942 5.283193 3.884530 3.408231 3.408284 2.160683 4.310140 2.160702 4.309914 1.091369 2.491897 2.492002 0.000000 1.2193850 0.2915633 0.2496917 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 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. 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 -1.56815984e+01 1.96259036e+00 1.66399955e-01 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 6 6 6 6 6 6 6 1 1 1 1 7 7 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.023015325 -0.042673280 -0.000418772 -0.029139349 -0.042782393 0.000618212 0.017994904 0.006694111 0.000086797 0.012398997 -0.000065094 -0.000082140 -0.012849318 0.000084790 0.000087629 -0.016468846 0.008028397 0.000042434 -0.042856104 0.030972749 -0.003058046 -0.005634710 -0.000669376 0.000043357 -0.002557732 -0.006156377 -0.000021880 0.002693020 -0.006006608 -0.000009476 0.005673186 -0.000816311 -0.000034050 -0.050132592 -0.008327371 0.001450394 0.054035935 0.025063947 -0.001547272 -0.021196358 0.007008941 -0.000283893 0.008420075 0.007242405 -0.017095247 0.008445844 0.007118975 0.017047142 -0.002110822 -0.018446546 -0.000065973 0.016125791 0.012809059 0.004124648 -0.008299229 0.008840110 0.017029143 -0.008452475 0.007267342 -0.017057056 -0.002984100 -0.010138027 0.002736694 0.046241535 0.019521265 0.003126303 0.009524654 0.001538823 0.009463315 -0.000277541 0.000995164 -0.016972128 0.000292262 -0.005068291 0.005770699 -0.003191936 -0.002088736 -0.004461731 -0.004080929 0.000183696 -0.005523484 0.003220257 -0.004936916 0.003130347 -0.001281901 -0.007943870 0.001708664 -0.001434752 0.004233145 -0.003905501 0.003265030 0.003203636 0.004134764 0.001601876 0.005312644 -0.000063893 0.054035935 0.014996203 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) Closed 1 1 1 -690.116302533539 -690.116303029088 -0.000000495548 -690.116303034690 -0.000000005602 -690.116303034660 0.000000000030 -690.116303034735 -0.000000000075 -690.116303035 5 6.850718343576e+02 -3.857134585375e+03 1.344081745757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684123386 LenY= 2684014045 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) PT14292S 2025-11-17T11:15:17.000 Mulliken charges: 1 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 C C C C C C C H H H H N N C H H H C H H H C C C C H C H C H H H 0.147145 0.148958 0.011754 0.041508 0.039956 0.024549 0.339842 0.013096 0.010399 0.009781 0.012840 -0.322966 -0.292381 0.126580 0.071187 0.071365 0.064920 0.118618 0.065025 0.068053 0.086542 -0.083858 0.050668 0.026735 0.035952 -0.000034 0.046744 0.008046 0.038301 0.006555 0.008408 0.005713 1.00000 -10.25285 -10.25281 -10.23973 -10.22380 -10.22378 -10.22322 -10.22318 -10.21652 -10.21610 -10.21599 -10.21425 -10.21418 -1.09201 -0.97988 -0.89762 -0.87903 -0.81180 -0.80106 -0.78422 -0.77415 -0.75953 -0.72219 -0.67928 -0.65890 -0.63093 -0.62559 -0.60923 -0.56050 -0.55648 -0.54392 -0.52856 -0.50283 -0.49521 -0.47734 -0.47625 -0.47347 -0.47098 -0.47072 -0.45071 -0.44544 -0.42920 -0.42754 -0.42397 -0.39706 -0.39264 -0.37971 -0.37748 -0.37634 -0.36553 -0.33916 -0.29300 -0.28075 -0.26740 -0.26407 -0.07782 -0.03474 -0.03403 -0.02032 -0.00137 0.04236 0.05635 0.06164 0.07446 0.09139 0.09970 0.10163 0.10178 0.10889 0.11079 0.11744 0.12422 0.12627 0.13448 0.13840 0.14433 0.14968 0.15116 0.16104 0.17550 0.19717 0.20778 0.23314 0.25790 0.26465 0.26479 0.27883 0.28457 0.29523 0.31461 0.31935 0.35549 0.36049 0.36451 0.37241 0.40164 0.40579 0.42288 0.42893 0.44012 0.44388 0.45276 0.45604 0.46423 0.46623 0.47089 0.47860 0.48456 0.48708 0.48889 0.49246 0.49611 0.50794 0.50879 0.51400 0.52318 0.53212 0.54062 0.55309 0.55451 0.56152 0.57967 0.58738 0.60222 0.60438 0.61165 0.61781 0.62705 0.62754 0.62979 0.63308 0.63438 0.64263 0.65126 0.65756 0.66531 0.67019 0.68470 0.69097 0.70097 0.70661 0.70966 0.73271 0.75054 0.76303 0.77668 0.78661 0.80608 0.82808 0.84050 0.86024 0.86135 0.87110 0.88159 0.88983 0.89222 0.89315 0.90509 0.92098 0.92854 0.95512 0.96701 0.97281 0.97448 0.97750 0.99185 1.00702 1.01022 1.01038 1.02463 1.03325 1.03862 1.04697 1.05687 1.05795 1.06933 1.08352 1.10718 1.11106 1.13558 1.13966 1.21530 1.21853 1.23878 1.27564 1.29268 1.32245 1.32293 1.33213 1.35245 1.36187 1.37444 1.37954 1.39043 1.41574 1.43233 1.43976 1.45782 1.46552 1.47195 1.47771 1.48381 1.50199 1.50275 1.50793 1.51512 1.54582 1.55078 1.57242 1.57808 1.58851 1.60128 1.60562 1.61296 1.61565 1.61581 1.62652 1.63146 1.63485 1.64334 1.65380 1.65694 1.65849 1.67006 1.68164 1.69660 1.70516 1.71956 1.72016 1.72667 1.74279 1.75341 1.75480 1.75884 1.76633 1.77295 1.78571 1.79733 1.80691 1.82182 1.82533 1.82964 1.83187 1.83815 1.84074 1.85868 1.86815 1.87530 1.88735 1.89757 1.90338 1.91607 1.94813 1.96285 1.97609 1.98140 1.98545 1.98914 1.98942 1.99846 2.02112 2.04701 2.06367 2.08293 2.09280 2.12532 2.12979 2.13610 2.14958 2.18840 2.20325 2.24726 2.27362 2.27882 2.30686 2.34804 2.36339 2.37847 2.38201 2.38597 2.40237 2.40447 2.41004 2.42223 2.44069 2.44218 2.47163 2.47456 2.50548 2.52403 2.55773 2.57285 2.59830 2.62661 2.63190 2.68038 2.70202 2.70227 2.74523 2.75573 2.77357 2.78835 2.85659 2.95221 2.96077 3.01769 3.04680 3.52105 3.55265 Mulliken charges: 1 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 C C C C C C C H H H H N N C H H H C H H H C C C C H C H C H H H 0.127336 0.127897 0.020079 0.042196 0.042382 0.020353 0.319133 0.007835 0.003807 0.003805 0.007945 -0.244899 -0.244902 0.077004 0.079988 0.081354 0.079254 0.077076 0.080036 0.081378 0.079290 -0.091714 0.043379 0.043634 0.044354 -0.002696 0.044318 -0.002631 0.044059 0.003082 0.003070 0.002796 1.00000 -1.59721928e+01 1.90910555e+00 1.44788178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -40.5973 4.8525 0.3680 40.8879 270.3502 -56.2351 -94.6864 -39.8589 1.2967 0.3916 230.5407 -96.0447 -134.4960 -39.8589 1.2967 0.3916 -1047.2795 -190.1604 -22.9068 471.9467 277.2590 -56.0323 798.4058 -117.5750 -1.2477 -11.1876 -7857.2737 -4003.3150 -291.0568 -1581.8403 862.5465 1489.8013 -31.1786 147.3433 -53.4516 -4848.1953 -6950.6204 -945.7026 158.0551 18.5496 931.1073 0 -690.116303 7.513E-9 3.897E-6 171.401333,-71.4068732,-99.9944598,-29.6341345,0.9640384,0.2911173 C01 [X(C15H15N2)] -0.002361 -0.0235708 -0.0014356 -0.000006069 -0.000002903 0.000012784 -0.000002277 0.000008086 -0.000007289 -0.000000631 -0.000005252 -0.000002083 -0.000009341 0.000005331 0.000000836 0.000000572 0.000000611 0.000001954 -0.000005020 -0.000002256 0.000004367 0.000004377 -0.000005269 0.000003529 -0.000004177 0.000004209 -0.000001836 -0.000005169 0.000001205 0.000001026 -0.000007233 -0.000001443 0.000002549 -0.000003170 -0.000000609 0.000003216 -0.000004672 0.000005028 0.000006700 0.000000879 -0.000000812 -0.000012022 0.000004270 0.000000566 -0.000004218 -0.000001229 0.000004229 -0.000002019 0.000001163 0.000003431 -0.000001565 -0.000000431 0.000001387 -0.000001786 0.000001038 -0.000001484 0.000001938 0.000000133 -0.000002675 0.000002486 -0.000005226 -0.000002927 0.000003236 0.000000499 -0.000004871 0.000002529 0.000000117 0.000003069 -0.000002606 0.000006217 -0.000003418 0.000001251 0.000002173 0.000001367 -0.000000451 0.000005989 0.000001993 -0.000000973 0.000003262 0.000000267 -0.000003692 0.000002795 -0.000004038 0.000000442 0.000001762 -0.000001899 0.000000453 0.000003144 -0.000000074 -0.000003643 0.000006400 0.000000050 -0.000002596 0.000003578 -0.000000519 -0.000000690 0.000006278 -0.000000383 -0.000001825 208.1738999999999 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.9633,2.9266,.082;-7.5658,2.7845,.1247;-6.7143,3.8914,.1629;-7.3239,5.1449,.1566;-8.7273,5.2876,.1145;-9.5756,4.1823,.076;-8.478,.7452,.0738;-5.6312,3.7821,.1996;-6.6996,6.0388,.1861;-9.1596,6.2889,.1105;-10.6586,4.2928,.0393;-7.3044,1.415,.1131;-9.4936,1.6373,.0569;-5.9632,.8362,.0713;-5.3761,1.365,-.6905;-5.4791,.9426,1.0516;-6.0353,-.2225,-.1948;-10.9234,1.3367,.0855;-11.3987,1.9672,.8476;-11.3699,1.543,-.8966;-11.0652,.283,.3437;-8.6264,-.7139,.0528;-8.0615,-1.4912,1.0786;-9.334,-1.3319,-.9927;-8.2091,-2.878,1.056;-7.5268,-1.0094,1.898;-9.4717,-2.7197,-1.0082;-9.7565,-.7297,-1.798;-8.9119,-3.4921,.0145;-7.7769,-3.4796,1.8569;-10.0148,-3.1987,-1.8241;-9.0238,-4.5777,-.0003; Gaussian 16 GINC-MAGINET224 SOLE Title Card Required ES64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 208.1738999999999 AuxInfo=1/0/N:14,18,29,25,27,4,5,23,24,3,6,22,2,1,7,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:32nC3C3C3C3C3C3C3HHHHNNCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;;s3;s4;s5;s6;s2s7;s1s7;s12;s14;s14;s14;s13;s18;s18;s18;s7;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;/rC:-8.9633,2.9266,.082;-7.5658,2.7845,.1247;-6.7143,3.8914,.1629;-7.3239,5.1449,.1566;-8.7273,5.2876,.1145;-9.5756,4.1823,.076;-8.478,.7452,.0738;-5.6312,3.7821,.1996;-6.6996,6.0388,.1861;-9.1596,6.2889,.1105;-10.6586,4.2928,.0393;-7.3044,1.415,.1131;-9.4936,1.6373,.0569;-5.9632,.8362,.0713;-5.3761,1.365,-.6905;-5.4791,.9426,1.0516;-6.0353,-.2225,-.1948;-10.9234,1.3367,.0855;-11.3987,1.9672,.8476;-11.3699,1.543,-.8966;-11.0652,.283,.3437;-8.6264,-.7139,.0528;-8.0615,-1.4912,1.0786;-9.334,-1.3319,-.9927;-8.2091,-2.878,1.056;-7.5268,-1.0094,1.898;-9.4717,-2.7197,-1.0082;-9.7566,-.7297,-1.798;-8.9119,-3.4921,.0145;-7.7769,-3.4796,1.8569;-10.0148,-3.1987,-1.8241;-9.0238,-4.5777,-.0003; Title Card Required 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 12 12 12 12 12 12 12 1 1 1 1 14 14 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 2 2 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe) Structure from the checkpoint file: "bi_cat.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 13 14 14 14 18 18 18 22 22 23 23 24 24 25 25 27 27 29 2 6 13 3 12 4 8 5 9 6 10 11 12 13 22 14 18 15 16 17 19 20 21 23 24 25 26 27 28 29 30 29 31 32 1.4053 1.397 1.3943 1.3971 1.3943 1.3939 1.0893 1.4112 1.0907 1.3939 1.0907 1.0893 1.3519 1.3519 1.4667 1.4613 1.4614 1.0976 1.0984 1.094 1.0974 1.0983 1.0941 1.4055 1.4056 1.3948 1.0907 1.3947 1.0907 1.3986 1.0909 1.3986 1.0909 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 2 2 7 1 1 7 12 12 12 15 15 16 13 13 13 19 19 20 7 7 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 13 13 2 2 13 13 2 2 6 6 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 13 13 22 22 12 12 22 22 12 12 13 13 2 2 2 7 7 7 1 1 1 7 7 7 7 7 24 24 7 7 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 22 22 22 22 14 14 14 14 14 14 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 3 12 3 12 5 11 5 11 7 18 7 18 4 8 4 8 7 14 7 14 5 9 5 9 6 10 6 10 1 11 1 11 2 14 2 14 1 18 1 18 23 24 23 24 15 16 17 15 16 17 19 20 21 19 20 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 -0.0245 -179.7788 -179.7909 0.4548 0.0096 179.774 179.71 -0.5256 -0.3988 176.4324 179.8669 -3.302 0.0016 179.782 179.6866 -0.533 -0.3557 176.3831 179.9237 -3.3375 0.0351 179.9609 -179.7456 0.1802 -0.0513 -179.9671 -179.9771 0.1071 0.0271 -179.7376 179.9429 0.1782 0.1115 -176.5158 -179.883 3.4898 0.1827 -176.5437 -179.8228 3.4507 56.7944 -123.2389 -123.1992 56.7675 -45.787 74.2606 -165.1117 130.3569 -109.5956 11.0322 -44.5704 75.4762 -163.9149 131.6853 -108.268 12.3409 179.8068 0.9734 -0.1598 -178.9933 179.9666 1.1516 -0.0668 -178.8817 0.2363 -179.5206 179.068 -0.6889 0.2171 -179.5518 179.031 -0.7379 -0.087 179.9031 179.6685 -0.3414 -0.1416 179.8683 179.6259 -0.3642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00156 0.00486 0.00804 0.01139 0.01153 0.01476 0.01634 0.01676 0.01787 0.01810 0.01836 0.01969 0.02066 0.02263 0.02460 0.02509 0.02621 0.02784 0.02864 0.02882 0.02884 0.03112 0.03323 0.03722 0.05789 0.05797 0.05889 0.05907 0.10735 0.10772 0.10980 0.11314 0.11788 0.11940 0.12189 0.12215 0.12595 0.12882 0.13017 0.14869 0.16762 0.17216 0.17393 0.17785 0.18024 0.18631 0.19081 0.19225 0.19257 0.19311 0.19366 0.20486 0.22703 0.24303 0.27276 0.28544 0.29376 0.32500 0.32618 0.34241 0.34410 0.34597 0.34957 0.35499 0.35843 0.35890 0.36029 0.36046 0.36186 0.36255 0.36272 0.36291 0.36407 0.36610 0.36659 0.38282 0.38515 0.41141 0.42058 0.42241 0.42376 0.44483 0.46466 0.47079 0.47336 0.48149 0.51461 0.51696 0.54908 Angle between quadratic step and forces= 65.86 degrees. 1 2 0.00008673 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.65572 2.64002 2.63477 2.64006 2.63481 2.63403 2.05847 2.66687 2.06113 2.63400 2.06109 2.05846 2.55466 2.55471 2.77173 2.76155 2.76158 2.07417 2.07567 2.06745 2.07377 2.07557 2.06754 2.65604 2.65618 2.63571 2.06115 2.63567 2.06115 2.64291 2.06148 2.64292 2.06149 2.06239 2.12567 1.86005 2.29746 2.12560 1.86035 2.29722 2.03299 2.12640 2.12379 2.12457 2.07901 2.07960 2.12455 2.07955 2.07908 2.03299 2.12600 2.12419 1.90239 2.19094 2.18985 1.90088 2.16682 2.21390 1.90107 2.16755 2.21307 1.89645 1.91832 1.90679 1.91461 1.90984 1.91764 1.89570 1.91945 1.90661 1.91442 1.91058 1.91689 2.09333 2.09314 2.09672 2.08929 2.09558 2.09813 2.08916 2.09617 2.09767 2.09650 2.08811 2.09857 2.09662 2.08791 2.09864 2.09806 2.09255 2.09258 -0.00043 -3.13773 -3.13794 0.00794 0.00017 3.13765 3.13653 -0.00917 -0.00696 3.07933 3.13927 -0.05763 0.00003 3.13779 3.13612 -0.00930 -0.00621 3.07847 3.14026 -0.05825 0.00061 3.14091 -3.13715 0.00315 -0.00090 -3.14102 -3.14119 0.00187 0.00047 -3.13701 3.14060 0.00311 0.00195 -3.08078 -3.13955 0.06091 0.00319 -3.08127 -3.13850 0.06023 0.99125 -2.15093 -2.15023 0.99078 -0.79913 1.29609 -2.88174 2.27516 -1.91280 0.19255 -0.77790 1.31731 -2.86085 2.29834 -1.88963 0.21539 3.13822 0.01699 -0.00279 -3.12402 3.14101 0.02010 -0.00117 -3.12208 0.00412 -3.13323 3.12533 -0.01202 0.00379 -3.13377 3.12468 -0.01288 -0.00152 3.13990 3.13581 -0.00596 -0.00247 3.13929 3.13506 -0.00636 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00003 0.00000 -0.00002 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 0.00000 -0.00000 0.00000 -0.00004 -0.00006 -0.00010 -0.00013 0.00002 -0.00001 0.00010 0.00008 0.00012 -0.00011 0.00005 -0.00018 0.00003 0.00003 0.00006 0.00006 0.00009 0.00001 0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00007 0.00017 -0.00005 0.00019 0.00001 -0.00001 -0.00001 -0.00003 -0.00018 -0.00018 -0.00020 -0.00027 -0.00027 -0.00029 0.00014 0.00013 0.00014 -0.00013 -0.00014 -0.00013 -0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00003 0.00000 -0.00002 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 0.00000 -0.00000 0.00000 -0.00004 -0.00006 -0.00010 -0.00013 0.00002 -0.00001 0.00010 0.00008 0.00012 -0.00011 0.00005 -0.00018 0.00003 0.00003 0.00006 0.00006 0.00009 0.00001 0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00007 0.00017 -0.00005 0.00019 0.00001 -0.00001 -0.00001 -0.00003 -0.00018 -0.00018 -0.00020 -0.00027 -0.00027 -0.00029 0.00014 0.00013 0.00014 -0.00013 -0.00014 -0.00013 -0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 2.65572 2.64003 2.63477 2.64005 2.63481 2.63404 2.05846 2.66686 2.06113 2.63401 2.06109 2.05846 2.55466 2.55472 2.77173 2.76156 2.76158 2.07417 2.07567 2.06745 2.07377 2.07557 2.06754 2.65605 2.65617 2.63570 2.06114 2.63567 2.06115 2.64291 2.06148 2.64291 2.06149 2.06239 2.12565 1.86005 2.29748 2.12562 1.86035 2.29721 2.03298 2.12641 2.12379 2.12457 2.07900 2.07962 2.12456 2.07956 2.07906 2.03299 2.12602 2.12416 1.90239 2.19096 2.18983 1.90089 2.16683 2.21388 1.90107 2.16754 2.21307 1.89646 1.91830 1.90678 1.91462 1.90986 1.91763 1.89569 1.91948 1.90661 1.91441 1.91058 1.91689 2.09333 2.09314 2.09671 2.08929 2.09558 2.09813 2.08917 2.09617 2.09767 2.09651 2.08811 2.09856 2.09662 2.08791 2.09865 2.09806 2.09255 2.09258 -0.00046 -3.13780 -3.13805 0.00781 0.00018 3.13764 3.13663 -0.00909 -0.00684 3.07922 3.13932 -0.05781 0.00006 3.13782 3.13619 -0.00924 -0.00612 3.07848 3.14032 -0.05827 0.00061 3.14091 -3.13715 0.00314 -0.00091 -3.14102 -3.14121 0.00187 0.00048 -3.13698 3.14059 0.00313 0.00193 -3.08072 -3.13958 0.06096 0.00312 -3.08110 -3.13855 0.06041 0.99126 -2.15093 -2.15024 0.99075 -0.79931 1.29591 -2.88194 2.27489 -1.91308 0.19225 -0.77776 1.31744 -2.86071 2.29821 -1.88978 0.21526 3.13818 0.01695 -0.00282 -3.12404 3.14105 0.02015 -0.00114 -3.12204 0.00413 -3.13322 3.12533 -0.01202 0.00378 -3.13377 3.12467 -0.01288 -0.00150 3.13991 3.13582 -0.00596 -0.00249 3.13929 3.13504 -0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000538 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.126312e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 12 13 14 14 14 18 18 18 22 22 23 23 24 24 25 25 27 27 29 2 6 13 3 12 4 8 5 9 6 10 11 12 13 22 14 18 15 16 17 19 20 21 23 24 25 26 27 28 29 30 29 31 32 1.4053 1.397 1.3943 1.3971 1.3943 1.3939 1.0893 1.4112 1.0907 1.3939 1.0907 1.0893 1.3519 1.3519 1.4667 1.4613 1.4614 1.0976 1.0984 1.094 1.0974 1.0983 1.0941 1.4055 1.4056 1.3948 1.0907 1.3947 1.0907 1.3986 1.0909 1.3986 1.0909 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 2 2 7 1 1 7 12 12 12 15 15 16 13 13 13 19 19 20 7 7 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 6 13 13 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 22 22 7 14 14 7 18 18 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 121.7917 106.5731 131.6346 121.7881 106.5901 131.6212 116.4817 121.8336 121.6844 121.729 119.1185 119.1525 121.7278 119.1496 119.1226 116.4817 121.811 121.7069 108.9991 125.5319 125.4691 108.9124 124.1498 126.8469 108.9232 124.1916 126.7995 108.6586 109.9117 109.2512 109.6992 109.4259 109.8724 108.6158 109.9763 109.2407 109.6883 109.4682 109.8299 119.939 119.928 120.133 119.7078 120.0682 120.2137 119.7002 120.1015 120.1877 120.1209 119.6397 120.239 120.1277 119.6284 120.2434 120.2098 119.8944 119.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 13 13 2 2 13 13 2 2 6 6 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 13 13 22 22 12 12 22 22 12 12 13 13 2 2 2 7 7 7 1 1 1 7 7 7 7 7 24 24 7 7 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 22 22 22 22 14 14 14 14 14 14 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 3 12 3 12 5 11 5 11 7 18 7 18 4 8 4 8 7 14 7 14 5 9 5 9 6 10 6 10 1 11 1 11 2 14 2 14 1 18 1 18 23 24 23 24 15 16 17 15 16 17 19 20 21 19 20 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 -0.0245 -179.7788 -179.7909 0.4548 0.0096 179.774 179.71 -0.5256 -0.3988 176.4324 179.8669 -3.302 0.0016 179.782 179.6866 -0.533 -0.3557 176.3831 179.9237 -3.3375 0.0351 179.9609 -179.7456 0.1802 -0.0513 -179.9671 -179.9771 0.1071 0.0271 -179.7376 179.9429 0.1782 0.1115 -176.5158 -179.883 3.4898 0.1827 -176.5437 -179.8228 3.4507 56.7944 -123.2389 -123.1992 56.7675 -45.787 74.2606 -165.1117 130.3569 -109.5956 11.0322 -44.5704 75.4762 -163.9149 131.6853 -108.268 12.3409 179.8068 0.9734 -0.1598 -178.9933 179.9666 1.1516 -0.0668 -178.8817 0.2363 -179.5206 179.068 -0.6889 0.2171 -179.5518 179.031 -0.7379 -0.087 179.9031 179.6685 -0.3414 -0.1416 179.8683 179.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0691887780 PCM UFF Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.405344 0.000000 2.448525 1.397061 0.000000 2.759419 2.373039 1.393869 0.000000 2.373008 2.759469 2.450203 1.411249 0.000000 1.397040 2.448550 2.877293 2.450174 1.393852 0.000000 2.234757 2.234599 3.607946 4.549371 4.549441 3.608112 0.000000 3.442216 2.178006 1.089294 2.173570 3.443768 3.966582 4.164514 0.000000 3.849839 3.368214 2.147580 1.090701 2.163539 3.424925 5.585522 2.496899 0.000000 3.368193 3.849870 3.424912 2.163492 1.090683 2.147595 5.585621 4.329187 2.473831 0.000000 2.177750 3.442080 3.966579 3.443890 2.173787 1.089291 4.164406 5.055870 4.329423 2.497306 0.000000 2.244535 1.394279 2.546249 3.730263 4.125745 3.580186 1.351870 2.900067 4.663801 5.215095 4.420236 0.000000 1.394261 2.244273 3.579973 4.125623 3.730275 2.546348 1.351897 4.420236 5.214985 4.663876 2.899893 2.201166 0.000000 3.656578 2.523316 3.147562 4.519309 5.239952 4.924005 2.516445 2.967353 5.255762 6.320682 5.830661 1.461349 3.620163 0.000000 3.987898 2.733931 2.983674 4.335856 5.221623 5.114730 3.254209 2.588429 4.936115 6.261145 6.083585 2.089639 4.193584 1.097603 0.000000 4.125028 2.933602 3.318308 4.675897 5.505252 5.313036 3.160414 2.968506 5.311345 6.558576 6.251092 2.106026 4.193778 1.098395 1.795545 0.000000 4.308883 3.389183 4.184937 5.531147 6.140330 5.657657 2.641041 4.044266 6.308013 7.228647 6.466691 2.094456 3.934681 1.094046 1.788975 1.794544 0.000000 2.523802 3.656615 4.924275 5.240609 4.520303 3.148630 2.515962 5.830991 6.321409 5.256980 2.968298 3.619962 1.461365 4.985410 5.601358 5.543340 5.138369 0.000000 2.727232 3.985188 5.110251 5.213416 4.324231 2.970796 3.259285 6.080988 6.252774 4.922802 2.570899 4.196197 2.088950 5.605967 6.245026 6.011085 5.886217 1.097390 0.000000 2.943387 4.129810 5.320884 5.518446 4.693347 3.336345 3.152998 6.256850 6.572381 5.331342 2.990505 4.191007 2.106808 5.537982 5.999987 6.233553 5.662805 1.098344 1.795209 0.000000 3.387439 4.307068 5.655347 6.137629 5.528472 4.182667 2.641983 6.464739 7.225805 6.305259 4.041831 3.934232 2.094375 5.139123 5.882668 5.669228 5.083799 1.094094 1.789307 1.794073 0.000000 3.656131 3.656316 4.987692 6.002769 6.002643 4.987372 1.466738 5.404362 7.023501 7.023314 5.403441 2.506701 2.506018 3.081549 3.929224 3.694165 2.648877 3.079292 3.937706 3.677193 2.650655 0.000000 4.617720 4.408774 5.623714 6.740387 6.879319 5.957021 2.486870 5.872593 7.704085 7.916660 6.424971 3.154575 3.589206 3.291558 4.301044 3.548646 2.708614 4.144116 4.811554 4.904412 3.565106 1.405518 0.000000 4.407562 4.617280 5.956577 6.878253 6.738776 5.621945 2.486793 6.425356 7.915602 7.702199 5.869983 3.589904 3.153266 4.146690 4.798864 4.920585 3.570491 3.287837 4.305058 3.524084 2.718598 1.405587 2.436118 0.000000 5.933833 5.774476 6.989747 8.121555 8.235985 7.257745 3.763551 7.192767 9.085402 9.264412 7.645543 4.487424 4.799594 4.450688 5.392472 4.695663 3.652567 5.106172 5.804574 5.774836 4.319336 2.421536 1.394756 2.802348 0.000000 4.566565 4.188051 5.261990 6.399184 6.653892 5.871184 2.703933 5.425547 7.300148 7.689385 6.432494 3.018750 3.776673 3.031120 4.118682 2.952876 2.687677 4.508501 4.995570 5.393922 4.075135 2.168249 1.090711 3.424371 2.160113 0.000000 5.772991 5.933952 7.258199 8.235432 8.119812 6.987399 3.763435 7.647341 9.264053 9.083188 7.188997 4.801068 4.485375 5.110705 5.793016 5.796161 4.325029 4.445019 5.396733 4.667619 3.658332 2.421486 2.802211 1.394736 2.424951 3.892835 0.000000 4.187167 4.565736 5.869895 6.652095 6.397304 5.260501 2.704387 6.431647 7.687358 7.297995 5.423627 3.776987 3.018748 4.509587 4.980224 5.404931 4.083496 3.029747 4.119411 2.929351 2.706514 2.168671 3.424578 1.090716 3.892966 4.325617 2.159823 0.000000 6.419291 6.420304 7.705103 8.783021 8.782259 7.703324 4.259899 7.982015 9.785880 9.784684 7.978568 5.164680 5.162527 5.237633 6.049019 5.703193 4.359932 5.231544 6.056645 5.676697 4.358551 2.793162 2.420562 2.420631 1.398567 3.410341 1.398572 3.410215 0.000000 6.752518 6.502570 7.637409 8.802181 8.989009 8.069114 4.638904 7.751317 9.723778 10.019230 8.486346 5.217328 5.689423 5.010332 5.976842 5.048136 4.225034 6.019533 6.618438 6.761480 5.221077 3.409578 2.154134 3.893220 1.090886 2.483155 3.414445 4.983851 2.163957 0.000000 6.500577 6.752287 8.069124 8.987770 8.799578 7.634263 4.638706 8.487799 10.018131 9.720532 7.746576 5.690790 5.215045 6.023976 6.605227 6.781716 5.229525 5.004192 5.978269 5.018022 4.233802 3.409495 3.893089 2.154002 3.414480 4.983727 1.090894 2.482530 2.164015 4.317015 0.000000 7.504946 7.506173 8.779852 9.871348 9.870390 8.777650 5.351267 9.024181 10.869531 10.868011 9.019982 6.235476 6.232993 6.219507 7.006920 6.644107 5.285448 6.212560 7.013902 6.615942 5.283193 3.884530 3.408231 3.408284 2.160683 4.310140 2.160702 4.309914 1.091369 2.491897 2.492002 0.000000 1.2193850 0.2915633 0.2496917 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. 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= 329 329 329 329 329 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -690.116303034740 -690.116303035 1 6.850718339305e+02 -3.857134603389e+03 1.344081764199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684123386 LenY= 2684014045 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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. 9642 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1244322538. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.51D-14 1.01D-09 XBig12= 3.30D+02 1.27D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.51D-14 1.01D-09 XBig12= 4.56D+01 1.19D+00. 96 vectors produced by pass 2 Test12= 1.51D-14 1.01D-09 XBig12= 3.71D-01 8.19D-02. 96 vectors produced by pass 3 Test12= 1.51D-14 1.01D-09 XBig12= 1.33D-03 4.71D-03. 96 vectors produced by pass 4 Test12= 1.51D-14 1.01D-09 XBig12= 2.11D-06 1.96D-04. 77 vectors produced by pass 5 Test12= 1.51D-14 1.01D-09 XBig12= 2.02D-09 5.57D-06. 10 vectors produced by pass 6 Test12= 1.51D-14 1.01D-09 XBig12= 1.38D-12 9.77D-08. 3 vectors produced by pass 7 Test12= 1.51D-14 1.01D-09 XBig12= 9.39D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 570 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.200 13.856 350.479 31.199 -0.229 138.215 261.591 11.737 380.280 40.038 -1.281 177.000 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) PT5326.400S 2025-11-17T11:18:10.000 -10.25285 -10.25281 -10.23973 -10.22380 -10.22378 -10.22322 -10.22318 -10.21652 -10.21610 -10.21599 -10.21425 -10.21418 -1.09201 -0.97988 -0.89762 -0.87903 -0.81180 -0.80106 -0.78422 -0.77415 -0.75953 -0.72219 -0.67928 -0.65890 -0.63093 -0.62559 -0.60923 -0.56050 -0.55648 -0.54392 -0.52856 -0.50283 -0.49521 -0.47734 -0.47625 -0.47347 -0.47098 -0.47072 -0.45071 -0.44544 -0.42920 -0.42754 -0.42397 -0.39706 -0.39264 -0.37971 -0.37748 -0.37634 -0.36553 -0.33916 -0.29300 -0.28075 -0.26740 -0.26407 -0.07782 -0.03474 -0.03403 -0.02032 -0.00137 0.04236 0.05635 0.06164 0.07446 0.09139 0.09970 0.10163 0.10178 0.10889 0.11079 0.11744 0.12422 0.12627 0.13448 0.13840 0.14433 0.14968 0.15116 0.16104 0.17550 0.19717 0.20778 0.23314 0.25790 0.26465 0.26479 0.27883 0.28457 0.29523 0.31461 0.31935 0.35549 0.36049 0.36451 0.37241 0.40164 0.40580 0.42288 0.42893 0.44012 0.44388 0.45276 0.45604 0.46423 0.46623 0.47089 0.47860 0.48456 0.48708 0.48889 0.49246 0.49611 0.50794 0.50879 0.51400 0.52318 0.53212 0.54062 0.55309 0.55451 0.56152 0.57967 0.58738 0.60222 0.60438 0.61165 0.61781 0.62705 0.62754 0.62979 0.63308 0.63438 0.64263 0.65126 0.65756 0.66531 0.67019 0.68470 0.69097 0.70097 0.70661 0.70966 0.73271 0.75054 0.76303 0.77668 0.78661 0.80608 0.82808 0.84050 0.86024 0.86135 0.87110 0.88159 0.88983 0.89222 0.89315 0.90509 0.92098 0.92854 0.95512 0.96701 0.97281 0.97448 0.97750 0.99185 1.00702 1.01022 1.01038 1.02463 1.03325 1.03862 1.04697 1.05687 1.05795 1.06933 1.08352 1.10718 1.11106 1.13558 1.13966 1.21530 1.21853 1.23878 1.27564 1.29268 1.32245 1.32293 1.33213 1.35245 1.36187 1.37444 1.37954 1.39043 1.41574 1.43233 1.43976 1.45782 1.46552 1.47195 1.47771 1.48381 1.50199 1.50275 1.50793 1.51512 1.54582 1.55078 1.57242 1.57808 1.58851 1.60128 1.60562 1.61296 1.61565 1.61581 1.62652 1.63146 1.63485 1.64334 1.65380 1.65694 1.65849 1.67006 1.68164 1.69660 1.70516 1.71956 1.72016 1.72667 1.74279 1.75341 1.75480 1.75884 1.76633 1.77295 1.78571 1.79733 1.80691 1.82182 1.82533 1.82964 1.83187 1.83815 1.84074 1.85868 1.86815 1.87530 1.88735 1.89757 1.90338 1.91607 1.94813 1.96285 1.97609 1.98140 1.98545 1.98914 1.98942 1.99846 2.02112 2.04701 2.06367 2.08293 2.09280 2.12532 2.12979 2.13610 2.14958 2.18840 2.20325 2.24726 2.27362 2.27882 2.30686 2.34804 2.36339 2.37847 2.38201 2.38597 2.40237 2.40447 2.41004 2.42223 2.44069 2.44218 2.47163 2.47456 2.50548 2.52403 2.55773 2.57285 2.59830 2.62661 2.63190 2.68038 2.70202 2.70227 2.74523 2.75573 2.77357 2.78835 2.85659 2.95221 2.96077 3.01769 3.04680 3.52105 3.55265 Mulliken charges: 1 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 C C C C C C C H H H H N N C H H H C H H H C C C C H C H C H H H 0.127335 0.127896 0.020080 0.042195 0.042382 0.020353 0.319134 0.007835 0.003807 0.003805 0.007945 -0.244898 -0.244903 0.077005 0.079988 0.081354 0.079254 0.077076 0.080036 0.081378 0.079290 -0.091712 0.043379 0.043633 0.044355 -0.002696 0.044318 -0.002631 0.044057 0.003082 0.003070 0.002796 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 12 13 14 18 22 23 24 25 27 29 C C C C C C C N N C C C C C C C C 0.127335 0.127896 0.027915 0.046002 0.046187 0.028298 0.319134 -0.244898 -0.244903 0.317601 0.317780 -0.091712 0.040683 0.041003 0.047437 0.047389 0.046854 1.00000 -1.59721899e+01 1.90910403e+00 1.44788889e-01 2.12200018e+02 1.38558492e+01 3.50479238e+02 3.11990470e+01 -2.28553705e-01 1.38214907e+02 -6.8242 -0.0007 -0.0004 0.0002 3.3632 5.9546 54.0227 57.3216 78.0516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.8368 57.2854 78.0392 134.1001 147.0004 155.2787 159.2920 199.6432 258.2268 263.7982 285.9075 315.6920 318.3911 383.7057 413.1961 453.3411 496.9569 548.3987 573.9393 585.3957 620.5119 625.4321 635.5871 710.3638 713.7961 722.4895 764.3020 774.6629 780.1819 835.9845 841.8676 868.5268 871.3385 958.7432 962.7489 1003.1422 1010.5188 1015.8767 1029.7674 1036.0029 1041.4203 1045.8836 1085.6719 1105.1317 1128.0227 1136.2248 1142.5124 1152.0710 1152.5703 1173.2324 1180.5863 1194.9666 1282.9508 1283.5818 1329.9925 1351.8800 1360.8356 1383.4440 1405.5388 1421.4161 1442.8782 1453.0489 1453.8874 1465.1263 1467.7819 1473.7162 1492.3067 1515.4576 1518.9465 1550.9283 1588.3445 1628.6902 1653.3284 1662.2137 1669.5540 3073.0634 3073.9170 3155.9732 3157.2735 3190.7857 3193.8772 3194.5055 3197.8651 3199.0302 3202.9962 3210.9446 3211.1905 3217.2038 3224.4451 3227.2732 3.9176 4.0803 4.2523 1.4381 1.1795 2.1908 2.0465 4.2935 3.2948 3.7887 3.4446 3.9459 4.2326 4.4339 2.9023 3.4538 3.6668 5.4582 5.1063 3.7232 5.6404 6.1663 4.1718 5.7772 1.9169 3.7746 1.3397 4.4801 2.1813 3.9243 4.0185 1.2424 1.4279 1.3642 1.3489 1.3732 1.3037 5.9678 1.3286 2.0048 5.9319 2.6394 1.8611 1.5567 1.7707 1.3197 1.3194 1.6491 1.3683 1.0761 1.3145 1.1356 2.7430 2.5709 1.7094 2.1416 3.6733 3.5644 6.8493 1.3771 1.2307 1.0431 1.0432 1.4133 1.1692 1.5375 2.6795 2.3349 3.1705 3.9490 5.5723 5.9438 6.0209 7.7848 7.6109 1.0340 1.0340 1.1069 1.1070 1.0862 1.1042 1.1041 1.0889 1.0873 1.0925 1.0915 1.0963 1.0998 1.0953 1.0975 0.0067 0.0079 0.0153 0.0152 0.0150 0.0311 0.0306 0.1008 0.1294 0.1553 0.1659 0.2317 0.2528 0.3846 0.2920 0.4182 0.5335 0.9672 0.9910 0.7517 1.2796 1.4211 0.9929 1.7176 0.5754 1.1609 0.4611 1.5840 0.7823 1.6159 1.6780 0.5522 0.6387 0.7388 0.7366 0.8141 0.7843 3.6286 0.8301 1.2678 3.7905 1.7010 1.2925 1.1201 1.3275 1.0038 1.0147 1.2896 1.0709 0.8727 1.0795 0.9554 2.6601 2.4956 1.7815 2.3061 4.0080 4.0194 7.9723 1.6393 1.5096 1.2976 1.2992 1.7874 1.4841 1.9673 3.5157 3.1594 4.3098 5.5965 8.2827 9.2896 9.6969 12.6728 12.4993 5.7535 5.7562 6.4957 6.5015 6.5154 6.6365 6.6387 6.5611 6.5558 6.6036 6.6302 6.6606 6.7069 6.7095 6.7346 0.4103 0.2076 0.4870 2.0146 0.4169 0.4414 7.0302 0.2968 0.1144 5.9222 1.8323 0.0009 0.1628 1.1934 2.3814 3.3437 7.9646 4.7173 16.9880 0.2184 1.5582 0.3131 4.2507 0.0410 44.2687 4.0754 93.8190 0.1859 12.1102 21.5462 17.9300 1.3638 0.0057 5.4107 2.1643 0.8822 0.0060 9.3858 0.0186 13.6695 8.2275 14.0254 2.8292 19.2287 6.7183 0.0456 4.6992 6.2837 18.6358 0.0918 13.7439 2.6786 4.1492 4.6926 1.8038 0.6398 8.0820 7.5539 15.4213 66.9836 0.0528 1.9533 37.1675 7.0923 0.0397 3.1848 141.5456 0.7610 77.5413 148.9379 68.0299 2.5258 27.4644 4.0004 3.7569 29.0574 13.2958 3.6979 3.9592 0.0479 0.1699 0.1570 0.6888 2.5398 8.7989 9.6293 15.5874 12.6189 3.1660 3.8920 -0.00 0.00 -0.01 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