Gaussian 09 GINC-KIMIK2025 CBGUSER 000033237 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1885999999999 0 1 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28054.inp" -scrdir="/scratch/" chk=000033237.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033237 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 3 6 7 3 4 19 20 21 22 5 23 24 8 10 11 25 26 12 27 28 9 13 14 16 15 29 30 31 32 33 34 35 17 36 15 37 38 18 39 18 40 41 1.458 1.4639 1.464 1.5279 1.5345 1.0989 1.0948 1.095 1.0977 1.4977 1.0954 1.0984 1.4046 1.3953 1.5193 1.0972 1.0931 1.5192 1.0973 1.0948 1.4152 1.4044 1.4045 1.4043 1.3917 1.087 1.0955 1.0942 1.0961 1.0954 1.0944 1.0961 1.3952 1.0856 1.3952 1.088 1.0861 1.3953 1.088 1.3917 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 6 3 3 3 4 4 19 1 1 1 2 2 21 2 2 2 5 5 23 4 4 8 1 1 1 11 11 25 1 1 1 12 12 27 5 5 9 8 8 14 5 5 15 6 6 6 30 30 31 7 7 7 33 33 34 8 8 17 9 9 15 10 10 14 9 9 18 13 13 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 4 19 20 19 20 20 2 21 22 21 22 22 5 23 24 23 24 24 8 10 10 11 25 26 25 26 26 12 27 28 27 28 28 9 13 13 14 16 16 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 15 37 37 14 38 38 18 39 39 18 40 40 17 41 41 110.6163 110.6228 110.2871 111.4294 107.2258 113.1914 108.3945 112.0502 104.0556 110.3257 111.9782 111.5075 106.1502 109.3846 107.2981 112.0463 111.2854 109.8715 112.0905 107.7015 103.4203 122.013 117.3023 120.6846 111.1851 111.9861 111.5169 109.8114 104.4826 107.5373 111.1859 111.9396 110.5903 109.5835 105.6567 107.6353 119.2657 121.4571 119.2772 119.2799 119.2794 121.4406 120.044 120.9549 119.0007 111.7594 112.52 109.5633 109.0218 107.2672 106.4402 111.8779 112.5416 109.4576 109.1281 107.2021 106.3492 120.6748 122.7155 116.6035 120.6818 120.5401 118.7781 120.044 120.0181 119.9379 120.6767 120.5364 118.7868 120.0489 119.9809 119.9699 120.0429 119.9425 120.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 23 23 24 24 4 4 10 10 4 4 8 8 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 5 5 13 13 5 5 9 9 8 8 16 16 8 8 14 14 5 5 29 29 8 8 36 36 9 9 37 37 9 9 39 39 13 13 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 2 21 22 2 21 22 11 25 26 11 25 26 12 27 28 12 27 28 1 21 22 1 21 22 1 21 22 5 23 24 5 23 24 5 23 24 8 10 8 10 8 10 9 13 9 13 15 29 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 16 14 16 17 36 17 36 15 37 15 37 18 39 18 39 14 38 14 38 18 40 18 40 10 38 10 38 17 41 17 41 16 41 16 41 -59.9969 -177.9902 61.7661 177.4972 59.5039 -60.7399 177.3011 -59.4361 61.1265 -59.9972 63.2656 -176.1717 -57.3066 65.6268 -174.3585 179.9955 -57.0712 62.9436 -60.8692 60.649 176.12 -179.3329 -57.8146 57.6563 66.4967 -171.985 -56.5141 178.3605 -55.2541 58.6788 -63.8786 62.5068 176.4396 50.3787 176.7641 -69.303 89.9923 -90.0044 -35.9551 144.0482 -149.0633 30.94 179.9928 -0.0007 -0.0106 179.9959 -179.9805 0.2475 0.0228 -179.7492 -48.3071 74.7447 -167.0594 -172.8067 -49.7549 68.4411 72.1158 -164.8324 -46.6365 -47.3921 75.9057 -166.0683 -171.6697 -48.3719 69.6541 72.6304 -164.0719 -46.0458 -0.008 -179.9957 179.9856 -0.002 -179.993 -0.9269 0.0136 179.0796 0.0148 179.9904 -179.9978 -0.0222 -0.0122 -179.9877 -179.9996 0.025 -0.016 -179.9496 179.7604 -0.1732 -0.0109 179.7794 -179.1321 0.6583 -0.0028 179.9308 -179.9789 -0.0452 0.015 -179.9394 179.9909 0.0365 -0.0034 179.951 -179.7938 0.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 231 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 10602 LenP2D= 33959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.05D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00197 0.00327 0.00455 0.00548 0.00696 0.00775 0.00972 0.01617 0.01957 0.01996 0.02037 0.02077 0.02091 0.02092 0.02094 0.02122 0.02158 0.02165 0.02168 0.02172 0.02180 0.02215 0.02642 0.03716 0.04186 0.04453 0.04512 0.04804 0.04903 0.05506 0.05540 0.05588 0.05596 0.05643 0.05715 0.05742 0.05840 0.08381 0.09334 0.09521 0.09625 0.09690 0.12356 0.12871 0.13005 0.13033 0.13360 0.15248 0.15828 0.15959 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16057 0.16086 0.16256 0.16443 0.18852 0.19836 0.21977 0.22018 0.22111 0.22248 0.22519 0.23285 0.23403 0.24378 0.24882 0.25144 0.26047 0.28613 0.29257 0.30538 0.30940 0.31529 0.33141 0.33832 0.33892 0.33957 0.33987 0.34086 0.34124 0.34170 0.34190 0.34225 0.34282 0.34308 0.34329 0.34495 0.34530 0.34722 0.35041 0.35042 0.35085 0.35177 0.35257 0.35270 0.35352 0.35594 0.37404 0.38381 0.40507 0.41261 0.41741 0.42399 0.43664 0.43785 0.45660 0.45772 0.45836 0.45923 0.46628 0.49136 RFO step: Lambda=-7.87672597D-09. 1 2 0.00057720 0.00000017 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.81257 2.81352 2.81283 2.92074 2.93638 2.09424 2.09274 2.09104 2.11581 2.87403 2.09473 2.08782 2.73719 2.65037 2.91173 2.11733 2.08904 2.91188 2.11805 2.08853 2.74409 2.71515 2.70942 2.71178 2.70072 2.07284 2.08642 2.08838 2.09039 2.08630 2.08804 2.09034 2.64009 2.06887 2.63585 2.07236 2.07071 2.63761 2.07296 2.70307 2.07083 2.07052 1.95874 1.97023 1.96444 1.95909 1.89678 1.92570 1.92509 1.90072 1.85360 1.97558 1.88685 1.94135 1.89048 1.90782 1.85719 1.97581 1.89648 1.87071 1.93708 1.92310 1.85559 2.12313 2.08867 2.07111 1.97383 1.94012 1.88028 1.91677 1.89266 1.85537 1.97387 1.94320 1.87979 1.91570 1.89088 1.85547 2.08465 2.13915 2.05938 2.08689 2.08389 2.11240 2.12769 2.07558 2.07991 1.92171 1.95541 1.92804 1.88189 1.89761 1.87740 1.92150 1.95511 1.92721 1.88269 1.89825 1.87738 2.11827 2.08267 2.08222 2.09852 2.07761 2.10706 2.09748 2.08570 2.10000 2.11259 2.06975 2.10084 2.10105 2.09530 2.08684 2.09118 2.10127 2.09073 -1.38467 2.80433 0.77136 2.65610 0.56191 -1.47107 2.70740 -1.41019 0.61603 -1.33033 0.83527 2.86148 -1.30960 0.85700 2.88473 2.73413 -1.38245 0.64527 -1.10012 0.99198 3.00872 3.04900 -1.14207 0.87466 1.02326 3.11537 -1.15109 3.09769 -1.02503 0.97353 -1.06759 1.09287 3.09144 0.96010 3.12056 -1.16406 1.39025 -1.72575 -0.74779 2.41939 -2.79843 0.36875 -3.11016 0.03586 0.00610 -3.13107 3.10769 -0.03538 -0.00908 3.13103 -1.02373 1.07047 -3.11990 3.08114 -1.10785 0.98496 1.06053 -3.12846 -1.03564 -1.01193 1.08293 -3.10823 3.08968 -1.09864 0.99338 1.07054 -3.11778 -1.02576 0.00062 -3.13893 3.13799 -0.00156 3.13739 0.00315 0.00016 -3.13408 -0.00464 3.14056 3.13488 -0.00310 0.00066 3.14017 -3.13886 0.00065 0.00517 -3.14101 -3.13494 0.00207 0.00217 -3.13803 3.13641 -0.00380 0.00190 -3.13507 3.13982 0.00284 0.00167 3.14073 -3.13781 0.00125 -0.00310 3.14101 3.13711 -0.00196 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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0.00003 -0.00004 -0.00003 0.00018 0.00015 0.00015 0.00023 0.00020 0.00021 0.00024 0.00021 0.00022 0.00040 0.00042 0.00041 0.00031 0.00033 0.00033 0.00035 0.00037 0.00036 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00010 -0.00002 -0.00006 0.00004 -0.00010 0.00008 0.00001 0.00002 -0.00011 0.00006 0.00007 -0.00002 0.00000 0.00002 0.00007 0.00001 0.00003 -0.00003 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00037 -0.00032 -0.00041 -0.00042 -0.00036 -0.00045 -0.00024 -0.00031 -0.00026 -0.00014 -0.00020 -0.00016 0.00022 0.00025 0.00026 0.00017 0.00020 0.00021 -0.00005 -0.00006 -0.00005 -0.00014 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00028 -0.00026 -0.00027 -0.00021 -0.00019 -0.00019 -0.00013 -0.00011 -0.00012 0.00025 0.00020 0.00020 0.00015 0.00029 0.00024 -0.00008 -0.00010 -0.00003 -0.00004 0.00009 0.00010 0.00004 0.00004 0.00018 0.00015 0.00016 0.00025 0.00023 0.00024 0.00019 0.00017 0.00018 0.00048 0.00050 0.00049 0.00044 0.00046 0.00045 0.00043 0.00045 0.00044 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 2.81257 2.81349 2.81285 2.92076 2.93632 2.09427 2.09275 2.09103 2.11580 2.87407 2.09474 2.08784 2.73718 2.65039 2.91177 2.11731 2.08904 2.91191 2.11804 2.08854 2.74412 2.71513 2.70941 2.71176 2.70071 2.07284 2.08642 2.08839 2.09040 2.08630 2.08804 2.09034 2.64012 2.06886 2.63587 2.07236 2.07071 2.63764 2.07296 2.70304 2.07083 2.07052 1.95873 1.97032 1.96442 1.95904 1.89682 1.92560 1.92517 1.90073 1.85362 1.97546 1.88690 1.94142 1.89046 1.90781 1.85721 1.97588 1.89650 1.87074 1.93705 1.92304 1.85557 2.12315 2.08864 2.07112 1.97377 1.94009 1.88031 1.91677 1.89269 1.85541 1.97386 1.94322 1.87977 1.91571 1.89087 1.85548 2.08465 2.13914 2.05939 2.08687 2.08388 2.11243 2.12768 2.07558 2.07993 1.92167 1.95538 1.92807 1.88191 1.89763 1.87740 1.92147 1.95511 1.92722 1.88272 1.89826 1.87736 2.11827 2.08269 2.08219 2.09853 2.07763 2.10702 2.09749 2.08573 2.09995 2.11259 2.06980 2.10080 2.10104 2.09527 2.08687 2.09119 2.10122 2.09077 -1.38504 2.80402 0.77095 2.65568 0.56155 -1.47152 2.70715 -1.41049 0.61577 -1.33047 0.83507 2.86133 -1.30939 0.85725 2.88499 2.73430 -1.38225 0.64549 -1.10017 0.99192 3.00867 3.04886 -1.14223 0.87451 1.02313 3.11522 -1.15123 3.09741 -1.02529 0.97326 -1.06779 1.09269 3.09124 0.95997 3.12045 -1.16418 1.39051 -1.72556 -0.74758 2.41954 -2.79814 0.36898 -3.11025 0.03576 0.00607 -3.13111 3.10778 -0.03529 -0.00904 3.13107 -1.02355 1.07062 -3.11974 3.08139 -1.10763 0.98520 1.06073 -3.12829 -1.03546 -1.01145 1.08343 -3.10775 3.09013 -1.09818 0.99383 1.07097 -3.11734 -1.02533 0.00062 -3.13893 3.13800 -0.00155 3.13738 0.00312 0.00014 -3.13413 -0.00462 3.14058 3.13490 -0.00308 0.00066 3.14018 -3.13886 0.00065 0.00515 -3.14105 -3.13496 0.00203 0.00218 -3.13802 3.13645 -0.00375 0.00188 -3.13506 3.13980 0.00286 0.00165 3.14073 -3.13782 0.00125 -0.00309 3.14100 3.13712 -0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002907 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.735863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 3 6 7 3 4 19 20 21 22 5 23 24 8 10 11 25 26 12 27 28 9 13 14 16 15 29 30 31 32 33 34 35 17 36 15 37 38 18 39 18 40 41 1.4883 1.4888 1.4885 1.5456 1.5539 1.1082 1.1074 1.1065 1.1196 1.5209 1.1085 1.1048 1.4485 1.4025 1.5408 1.1204 1.1055 1.5409 1.1208 1.1052 1.4521 1.4368 1.4338 1.435 1.4292 1.0969 1.1041 1.1051 1.1062 1.104 1.1049 1.1062 1.3971 1.0948 1.3948 1.0966 1.0958 1.3958 1.097 1.4304 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 6 3 3 3 4 4 19 1 1 1 2 2 21 2 2 2 5 5 23 4 4 8 1 1 1 11 11 25 1 1 1 12 12 27 5 5 9 8 8 14 5 5 15 6 6 6 30 30 31 7 7 7 33 33 34 8 8 17 9 9 15 10 10 14 9 9 18 13 13 18 16 16 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 4 19 20 19 20 20 2 21 22 21 22 22 5 23 24 23 24 24 8 10 10 11 25 26 25 26 26 12 27 28 27 28 28 9 13 13 14 16 16 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 15 37 37 14 38 38 18 39 39 18 40 40 17 41 41 112.2277 112.8858 112.5544 112.2479 108.6774 110.3343 110.2993 108.9033 106.2035 113.1921 108.1083 111.2311 108.3167 109.3098 106.4091 113.2056 108.6605 107.1838 110.9867 110.1855 106.3175 121.6464 119.6721 118.6656 113.0918 111.1607 107.7322 109.8228 108.4415 106.3049 113.0945 111.3369 107.7042 109.7615 108.3397 106.3105 119.4417 122.5641 117.9936 119.5697 119.3983 121.0318 121.9079 118.9219 119.1702 110.1057 112.0365 110.4685 107.8246 108.7253 107.567 110.0938 112.0193 110.4208 107.87 108.7619 107.5657 121.3682 119.328 119.3025 120.2362 119.038 120.7255 120.1768 119.5017 120.3209 121.0424 118.588 120.3695 120.3812 120.0518 119.567 119.8161 120.3936 119.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 23 23 24 24 4 4 10 10 4 4 8 8 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 5 5 13 13 5 5 9 9 8 8 16 16 8 8 14 14 5 5 29 29 8 8 36 36 9 9 37 37 9 9 39 39 13 13 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 2 21 22 2 21 22 11 25 26 11 25 26 12 27 28 12 27 28 1 21 22 1 21 22 1 21 22 5 23 24 5 23 24 5 23 24 8 10 8 10 8 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0.1629 0.0956 179.9504 -179.7832 0.0716 -0.1774 179.9669 179.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451095 0.000000 1.458041 1.527867 0.000000 2.956694 1.534474 2.530240 0.000000 4.322594 2.514544 3.865888 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218.1885999999999 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532958 0.000000 1.488348 1.545590 0.000000 3.090973 1.553865 2.573311 0.000000 4.475009 2.567084 3.936259 1.520872 0.000000 1.488848 3.204687 2.471511 4.007399 5.137856 0.000000 1.488488 3.808600 2.480702 4.184750 5.662426 2.476349 0.000000 5.599184 3.361218 4.765760 2.592822 1.448459 6.326308 6.728464 0.000000 6.892865 4.645341 6.121033 3.912943 2.504870 7.473875 8.085889 1.452108 0.000000 4.996117 3.472210 4.789980 2.528236 1.402517 5.372501 6.249277 2.452363 2.835223 0.000000 2.527901 4.323339 3.808624 4.730904 5.704302 1.540822 3.172999 7.050018 8.077101 5.600477 0.000000 2.527707 4.265223 3.165992 4.159312 5.629997 3.817725 1.540902 6.602781 7.983141 6.318649 4.319388 0.000000 5.785508 3.520956 4.696140 3.021265 2.530361 6.691671 6.745429 1.436794 2.476202 3.786759 7.635479 6.516861 0.000000 7.211679 5.186788 6.682551 4.391598 2.871653 7.600366 8.476713 2.493818 1.433762 2.447883 7.959702 8.457186 3.789532 0.000000 6.395997 4.713416 6.124225 3.859449 2.475568 6.669624 7.674076 2.853334 2.452620 1.429158 6.833183 7.732900 4.289023 1.394831 0.000000 8.057058 5.694958 7.127760 5.085362 3.812679 8.691962 9.200331 2.492722 1.435013 4.270148 9.404028 9.038123 2.830980 2.497248 3.768112 0.000000 7.116193 4.809073 5.939660 4.418252 3.806652 8.008824 8.034266 2.471021 2.847004 4.922903 9.001349 7.762526 1.397074 4.280755 5.124176 2.445322 0.000000 8.158698 5.768608 7.059301 5.292307 4.316606 8.929008 9.185148 2.868414 2.464373 5.122745 9.813201 8.950617 2.453412 3.775247 4.916932 1.395763 1.430404 0.000000 3.466613 1.108225 2.171190 2.199429 2.841201 4.109989 4.614992 3.139638 4.395698 3.938177 5.342906 5.006191 2.966969 5.171180 4.986363 5.223191 4.090536 5.107675 0.000000 2.793540 1.107433 2.191993 2.180799 2.771588 2.928875 4.242969 3.687364 4.748394 3.274718 3.925384 4.945987 4.146295 5.038146 4.423652 5.882406 5.389631 6.154139 1.771868 0.000000 2.112666 2.165229 1.106533 2.770848 4.205311 3.388161 2.521757 4.864133 6.295791 5.242804 4.627395 2.716504 4.535670 7.017470 6.577084 7.192838 5.712675 6.957490 2.518599 3.090753 0.000000 2.162335 2.187902 1.119641 3.531030 4.747311 2.638764 2.966279 5.435832 6.738037 5.591611 4.155634 3.909514 5.257422 7.339018 6.848546 7.651121 6.379990 7.505877 2.439708 2.567803 1.782690 0.000000 3.439778 2.178406 2.794338 1.108485 2.179307 4.629188 4.210171 2.809112 4.215618 3.357420 5.421744 3.839870 2.788688 4.925110 4.588295 5.201816 4.121235 5.172848 2.537134 3.088928 2.532446 3.774786 0.000000 2.681705 2.156277 2.746025 1.104829 2.166406 3.556716 3.714944 3.477163 4.658787 2.635182 3.978410 3.685995 4.063912 4.870598 4.056867 5.933973 5.456698 6.265976 3.084631 2.519951 3.038031 3.797307 1.771316 0.000000 2.162507 3.920812 2.926285 4.923703 6.101430 1.120444 2.669528 7.197431 8.374091 6.420716 2.190986 4.185262 7.425846 8.573620 7.699827 9.526906 8.687724 9.669964 4.659518 3.692977 3.752862 2.694579 5.446525 4.576675 0.000000 2.107440 2.767432 2.518743 3.756766 4.657479 1.105472 3.394617 5.778699 6.824636 4.837308 2.161910 4.623640 6.225992 6.913975 6.033539 8.022892 7.499152 8.319159 3.582253 2.169652 3.597660 2.566955 4.549922 3.498595 1.781277 0.000000 2.164691 4.202189 2.687345 4.850364 6.342666 2.920759 1.120822 7.276614 8.668022 7.050641 3.867289 2.190545 7.120680 9.171068 8.461032 9.691044 8.327081 9.550229 4.814223 4.672758 2.616416 2.777124 4.801095 4.574824 2.698719 3.771289 0.000000 2.106565 4.620379 3.399644 4.935116 6.339565 2.534762 1.105203 7.520623 8.819288 6.728872 2.721553 2.160453 7.674862 9.066861 8.136828 10.008789 8.999418 10.093951 5.516473 4.865275 3.598848 3.812045 5.078165 4.281273 2.643580 3.609658 1.781431 0.000000 4.551526 3.580437 4.671097 2.710375 2.158301 4.784860 5.777657 3.447139 3.932001 1.096902 4.764336 5.934455 4.681494 3.432630 2.184913 5.366955 5.905547 6.196858 4.300720 3.252625 5.224570 5.506661 3.630443 2.372128 5.878683 4.346513 6.665706 6.100041 0.000000 2.782952 4.161459 3.980478 4.249740 5.050526 2.182366 3.608775 6.459932 7.396911 4.767363 1.104086 4.455770 7.198619 7.161078 5.962073 8.773589 8.577997 9.292140 5.237611 3.735055 4.767673 4.546839 5.014880 3.379169 3.107912 2.503158 4.487041 3.282574 3.840875 0.000000 2.833296 5.028098 4.277169 5.316016 6.412791 2.207534 2.932368 7.768716 8.859200 6.365361 1.105125 3.981575 8.278672 8.779789 7.642194 10.184432 9.658294 10.541035 6.058696 4.810173 4.908379 4.660335 5.846208 4.478025 2.578793 3.100210 3.646021 2.144598 5.502897 1.785299 0.000000 3.477895 5.038703 4.615492 5.579592 6.413015 2.188570 4.138603 7.737404 8.666295 6.179468 1.106187 5.379421 8.387333 8.448107 7.294625 9.993490 9.724988 10.466192 5.990405 4.451495 5.525680 4.775015 6.359459 4.890551 2.510409 2.500320 4.680138 3.624027 5.323406 1.796336 1.784064 0.000000 2.777511 4.372122 3.586755 3.923389 5.272506 3.994997 2.182238 6.349531 7.650302 5.793439 4.182683 1.104024 6.453301 7.990112 7.179645 8.780297 7.744044 8.827696 5.228491 4.973429 3.282935 4.502000 3.674378 3.237501 4.590044 4.751596 3.107751 2.505138 5.326111 4.067759 3.842914 5.280493 0.000000 2.838268 3.922950 2.926823 3.787640 5.248884 4.283260 2.207251 6.026036 7.445119 6.144129 5.034980 1.104943 5.744871 8.083099 7.524827 8.383178 6.912086 8.163670 4.474422 4.792699 2.143981 3.688396 3.230809 3.590969 4.664486 4.905821 2.574337 3.098687 5.951417 5.109330 4.874096 6.091034 1.785618 0.000000 3.477091 5.332917 4.138942 5.247591 6.709332 4.622757 2.188011 7.646084 9.031599 7.393904 5.016008 1.106158 7.486006 9.524909 8.801785 10.052635 8.681412 9.907295 6.023219 6.014196 3.616424 4.741579 4.853547 4.768122 4.812816 5.526155 2.512024 2.494267 6.985009 5.253629 4.475359 6.027012 1.796673 1.783880 0.000000 5.076262 3.009078 3.917454 2.655468 2.765509 6.114330 5.900096 2.191778 3.471266 4.155402 7.155459 5.631480 1.094797 4.678780 4.944893 3.925652 2.155817 3.441857 2.455702 3.860028 3.591081 4.483869 2.162912 3.702855 6.773569 5.776325 6.199051 6.886905 4.870521 6.829443 7.712832 7.969979 5.688682 4.791664 6.560415 0.000000 8.281571 6.245648 7.755152 5.488174 3.968290 8.608981 9.561038 3.483230 2.187392 3.448510 8.916843 9.544288 4.661285 1.096644 2.170539 2.719355 4.909780 4.110546 6.181317 6.041268 8.101889 8.376663 6.004353 5.945723 9.577554 7.882983 10.257764 10.130481 4.344616 8.093821 9.757337 9.343969 9.053881 9.171512 10.608500 5.626535 0.000000 6.975131 5.532111 6.878657 4.715547 3.455793 7.089482 8.254350 3.948914 3.449839 2.187600 7.040258 8.368550 5.384769 2.165524 1.095772 4.659381 6.195340 5.894587 5.904263 5.105280 7.409945 7.595745 5.504862 4.721965 8.136213 6.455328 9.096693 8.595652 2.503411 6.101500 7.850752 7.394544 7.738277 8.274949 9.420092 6.023379 2.508331 0.000000 9.019333 6.668633 8.137448 6.050609 4.685569 9.576551 10.200976 3.479796 2.183823 4.897933 10.213851 10.056459 3.927918 2.712055 4.101111 1.096963 3.445161 2.167869 6.223753 6.753854 8.251926 8.648365 6.229390 6.834026 10.430956 8.861780 10.720008 10.972533 5.975238 9.535656 11.025383 10.747637 9.750114 9.433258 11.078985 5.022606 2.471558 4.808066 0.000000 7.503130 5.303973 6.234800 5.053032 4.692514 8.473287 8.288490 3.462413 3.942809 5.902082 9.569512 7.960843 2.164726 5.376562 6.196046 3.433131 1.095837 2.189484 4.487086 5.996964 5.862569 6.583462 4.590106 6.106238 9.056562 8.025617 8.461107 9.311842 6.836011 9.235931 10.171875 10.322594 8.060493 7.019331 8.800483 2.481677 5.987119 7.274437 4.345384 0.000000 9.180345 6.779700 8.028071 6.359780 5.412267 9.958663 10.174969 3.964021 3.459118 6.192554 10.881257 9.913764 3.440689 4.661968 5.891871 2.167051 2.191769 1.095672 6.047579 7.173626 7.880010 8.415197 6.184707 7.345349 10.662951 9.337535 10.489284 11.110238 7.273892 10.378419 11.609872 11.525308 9.825466 9.079972 10.840283 4.337973 4.812018 6.819204 2.504703 2.515493 0.000000 0.7828150 0.1874715 0.1639180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 221 222 222 223 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 10552 LenP2D= 33630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -714.974933005013 -715.111415629287 -0.136482624274 -715.333065526145 -0.221649896858 -715.332926938512 0.000138587633 -715.338624597996 -0.005697659484 -715.339216144791 -0.000591546795 -715.339272905195 -0.000056760404 -715.339275996733 -0.000003091538 -715.339174326253 0.000101670480 -715.339174730055 -0.000000403802 -715.339174597219 0.000000132836 -715.339174845948 -0.000000248729 -715.339174851403 -0.000000005454 -715.339174851923 -0.000000000521 -715.339174852018 -0.000000000094 -715.339174851992 0.000000000026 -715.339174852 16 7.127324476927e+02 -4.199460597520e+03 1.501954401188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74660655e-01 -1.05260085e-01 -3.20272669e-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 33 34 35 36 37 38 39 40 41 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003560269 0.000427169 0.002558175 -0.007776778 -0.015137465 -0.003535084 -0.017574357 0.005322480 -0.001266582 0.004858170 0.008952411 0.006149266 0.024630650 0.012231374 0.006420135 -0.000330136 0.013762246 0.014126038 -0.000358128 -0.006256459 0.018278986 0.007207691 -0.004656477 0.000432821 -0.010014858 0.005726704 -0.001104495 0.009712700 -0.007681456 0.000054076 0.009191292 0.010176118 -0.001750350 0.007420042 -0.011472959 0.001546314 -0.007565917 -0.026522621 -0.002555334 0.001037283 0.023438681 0.000511403 -0.022203397 0.010916749 -0.003408456 -0.018215359 -0.014528063 -0.002207344 0.021365487 -0.010473256 0.002066466 -0.022570803 0.013636314 -0.002118355 -0.004802816 -0.004806229 -0.003837115 0.001215749 0.006669905 0.000263685 0.003593969 -0.003942921 0.005054937 0.006205966 -0.003668854 -0.014111131 -0.000148686 -0.008622943 -0.000938793 0.006667839 0.002465528 -0.000922206 0.004817133 -0.001895572 -0.014203091 -0.009132037 -0.003491850 -0.002292569 0.007733544 -0.001124354 -0.013343881 0.001491801 0.008018409 0.000520470 0.006869281 0.000407215 0.001791248 -0.002342262 -0.002358412 0.005128814 0.006322327 -0.001141222 0.002023758 0.000121006 0.006669498 -0.002510375 -0.004648220 0.002268072 0.003285978 -0.003389889 -0.005058738 -0.002344490 0.006160428 -0.002735485 0.002277411 0.007371349 0.001506164 0.001300334 -0.006356008 0.000580839 -0.000545724 -0.000805958 0.006748939 0.000198353 -0.003796532 0.005093405 -0.000305694 0.000478228 -0.006459655 -0.000006943 -0.006000063 -0.002983225 -0.000680657 0.026522621 0.008374070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.360012322955 -715.360021732816 -0.000009409861 -715.360021716085 0.000000016731 -715.360021747747 -0.000000031662 -715.360021749400 -0.000000001653 -715.360021749732 -0.000000000332 -715.360021749743 -0.000000000011 -715.360021749727 0.000000000016 -715.360021750 8 7.114432917137e+02 -4.149138622919e+03 1.477610433822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980999 -9.914542 -9.914422 -9.913695 -9.910315 -9.909811 -9.907455 -9.902581 -9.902291 -9.901364 -9.900527 -9.900240 -9.898259 -9.896063 -9.889283 -9.886958 -9.880224 -9.879755 -0.829157 -0.788641 -0.741606 -0.716690 -0.687133 -0.682346 -0.664468 -0.656911 -0.636924 -0.596717 -0.556973 -0.555547 -0.547447 -0.540471 -0.511622 -0.491917 -0.455505 -0.449008 -0.436006 -0.425380 -0.419905 -0.402206 -0.397085 -0.386630 -0.381671 -0.374216 -0.366822 -0.360448 -0.355811 -0.346903 -0.342603 -0.333983 -0.329315 -0.324799 -0.316790 -0.308782 -0.305725 -0.302352 -0.297671 -0.286543 -0.283587 -0.279746 -0.277414 -0.272643 -0.242675 -0.215940 -0.186093 -0.155825 -0.064205 -0.035846 -0.002630 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2.807066 2.968663 2.956012 2.940607 3.003263 2.954060 2.963085 2.916970 2.966173 2.862989 2.670337 2.747862 2.630814 2.609024 2.734582 2.682375 2.564306 2.689226 2.695865 2.590753 2.547659 2.743693 2.663044 2.694597 2.827447 3.057261 2.760471 2.832204 2.763610 2.852409 2.729158 2.871386 2.853958 2.881088 3.087264 3.773626 57.409912 57.406719 57.401656 57.411747 57.411838 57.399317 57.408781 57.408926 57.382685 57.383336 57.402364 57.395628 57.386234 57.398496 57.398485 57.389785 57.378357 80.072681 7.114432917137D+02 PT5092.800S Tue May 2 21:04:22 2017 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 33 34 35 36 37 38 39 40 41 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.051798 -0.505879 -0.370658 -0.574209 0.412917 -0.323858 -0.306165 0.184309 0.415949 -0.455679 -0.744952 -0.750117 -0.396930 -0.477314 -0.250208 -0.454056 -0.281932 -0.247053 0.229698 0.243798 0.221454 0.199846 0.212354 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98100 -9.91454 -9.91442 -9.91370 -9.91032 -9.90981 -9.90746 -9.90258 -9.90229 -9.90136 -9.90053 -9.90024 -9.89826 -9.89606 -9.88928 -9.88696 -9.88022 -9.87975 -0.82916 -0.78864 -0.74161 -0.71669 -0.68713 -0.68235 -0.66447 -0.65691 -0.63692 -0.59672 -0.55697 -0.55555 -0.54745 -0.54047 -0.51162 -0.49192 -0.45551 -0.44901 -0.43601 -0.42538 -0.41991 -0.40221 -0.39709 -0.38663 -0.38167 -0.37422 -0.36682 -0.36045 -0.35581 -0.34690 -0.34260 -0.33398 -0.32931 -0.32480 -0.31679 -0.30878 -0.30572 -0.30235 -0.29767 -0.28654 -0.28359 -0.27975 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15942 0.83089 0.82902 0.76815 0.96351 0.94579 1.09353 0.13860 0.10409 0.27965 1.17432 0.81414 0.72587 0.63102 0.86752 0.91440 0.86633 0.09887 0.21002 0.11387 1.17436 0.81418 0.73051 0.64296 0.84324 0.87856 0.89975 0.06001 0.14605 0.17549 1.17424 0.81413 0.71896 0.70320 0.87892 0.92448 0.87729 0.10825 0.23745 0.13252 1.17441 0.81384 0.75524 0.40986 0.89958 0.91030 0.76349 -0.23268 -0.09280 0.17301 1.17436 0.81425 0.73379 0.61617 0.92346 0.83237 0.86529 0.16145 0.05498 0.14024 1.17436 0.81426 0.73422 0.61178 0.84434 0.88982 0.88644 0.12858 0.11947 0.10979 1.17435 0.81373 0.75022 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0.30289 0.51814 0.28014 0.51671 0.24580 0.50934 0.26767 0.51245 0.27925 0.50955 0.28338 0.50895 0.26487 0.51270 0.28140 0.50955 0.28329 0.51838 0.24511 0.51606 0.24734 0.51656 0.26035 0.51614 0.24831 0.51655 0.25927 0.51631 0.25729 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 33 34 35 36 37 38 39 40 41 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.112658 -0.416356 -0.365098 -0.569442 0.425743 -0.316366 -0.313056 0.175034 0.397799 -0.464259 -0.676783 -0.674088 -0.382589 -0.462123 -0.242716 -0.437398 -0.270184 -0.245234 0.222199 0.212101 0.193886 0.201726 0.192418 0.248828 0.185179 0.209776 0.184524 0.201718 0.237494 0.222988 0.208305 0.207070 0.226180 0.205897 0.207155 0.236513 0.236601 0.223085 0.235550 0.224182 0.226400 0.00000 5.07005484e-01 -1.39239773e-01 -3.02958660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2887 -0.3539 -0.7700 1.5424 -98.4651 -101.9798 -114.4840 -0.8968 -0.0199 2.3277 6.5113 2.9965 -9.5077 -0.8968 -0.0199 2.3277 -88.9211 9.5781 -3.0583 -35.5795 3.5814 -8.9079 -5.4913 4.8388 0.6214 -11.3138 -6704.2814 -1489.9322 -548.9986 -78.5043 97.2297 -53.5788 -19.4862 42.4044 -68.6625 -1388.3464 -1342.8151 -360.7880 -0.6993 18.2259 -19.1081 0 -715.3600217 4.308E-9 6.035E-6 4.8409566,2.2278046,-7.0687612,-0.666783,-0.0147841,1.7306044 C01 [X(C17H23N1)] 0.5070055 -0.1392398 -0.3029587 @ -0.000004498 0.000016817 0.000005043 -0.000009127 -0.000000482 0.000016747 0.000012812 -0.000000653 -0.000004791 0.000014757 -0.000004303 -0.000017435 -0.000010760 -0.000003745 0.000000008 -0.000005300 -0.000009649 -0.000011417 0.000005160 0.000003984 0.000000038 0.000008641 -0.000010584 -0.000000124 -0.000015530 0.000001633 -0.000002444 0.000000180 0.000004721 0.000000654 -0.000000184 0.000009737 0.000009083 -0.000002953 0.000002484 0.000007832 0.000011673 0.000007463 0.000002486 -0.000004591 -0.000010402 -0.000004121 0.000004493 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-0.000002589 218.1885999999999 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000033237 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28977.inp" -scrdir="/scratch/" chk=000033237-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033237 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000060 0.114864 0.027001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.998674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.7248838835 226 524 226 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532958 0.000000 1.488348 1.545590 0.000000 3.090972 1.553865 2.573311 0.000000 4.475009 2.567085 3.936260 1.520873 0.000000 1.488849 3.204687 2.471512 4.007399 5.137857 0.000000 1.488488 3.808600 2.480702 4.184750 5.662427 2.476349 0.000000 5.599184 3.361217 4.765759 2.592822 1.448459 6.326308 6.728464 0.000000 6.892865 4.645341 6.121034 3.912943 2.504870 7.473876 8.085889 1.452108 0.000000 4.996117 3.472211 4.789980 2.528236 1.402517 5.372501 6.249277 2.452363 2.835223 0.000000 2.527900 4.323339 3.808624 4.730903 5.704302 1.540821 3.172999 7.050017 8.077100 5.600477 0.000000 2.527708 4.265223 3.165992 4.159311 5.629997 3.817725 1.540902 6.602781 7.983141 6.318649 4.319387 0.000000 5.785508 3.520956 4.696140 3.021266 2.530361 6.691672 6.745429 1.436794 2.476202 3.786759 7.635478 6.516861 0.000000 7.211679 5.186788 6.682551 4.391599 2.871653 7.600366 8.476713 2.493819 1.433763 2.447883 7.959702 8.457186 3.789533 0.000000 6.395997 4.713416 6.124225 3.859449 2.475568 6.669624 7.674076 2.853334 2.452621 1.429158 6.833182 7.732900 4.289024 1.394831 0.000000 8.057057 5.694958 7.127759 5.085362 3.812678 8.691961 9.200331 2.492721 1.435013 4.270147 9.404027 9.038123 2.830979 2.497248 3.768112 0.000000 7.116192 4.809072 5.939660 4.418252 3.806651 8.008824 8.034266 2.471020 2.847003 4.922902 9.001348 7.762526 1.397073 4.280755 5.124176 2.445322 0.000000 8.158697 5.768608 7.059300 5.292307 4.316606 8.929008 9.185148 2.868414 2.464373 5.122745 9.813200 8.950616 2.453412 3.775248 4.916932 1.395764 1.430403 0.000000 3.466612 1.108225 2.171190 2.199430 2.841202 4.109989 4.614991 3.139638 4.395698 3.938177 5.342906 5.006190 2.966969 5.171180 4.986364 5.223191 4.090536 5.107675 0.000000 2.793540 1.107433 2.191993 2.180799 2.771588 2.928875 4.242969 3.687364 4.748394 3.274718 3.925384 4.945987 4.146295 5.038146 4.423651 5.882406 5.389630 6.154139 1.771868 0.000000 2.112666 2.165229 1.106532 2.770848 4.205312 3.388161 2.521757 4.864133 6.295791 5.242804 4.627394 2.716504 4.535670 7.017470 6.577084 7.192838 5.712675 6.957490 2.518598 3.090752 0.000000 2.162335 2.187902 1.119641 3.531030 4.747312 2.638764 2.966279 5.435832 6.738038 5.591611 4.155634 3.909514 5.257422 7.339018 6.848547 7.651121 6.379990 7.505877 2.439708 2.567803 1.782690 0.000000 3.439777 2.178406 2.794338 1.108485 2.179307 4.629188 4.210171 2.809111 4.215618 3.357419 5.421743 3.839870 2.788688 4.925110 4.588295 5.201815 4.121234 5.172847 2.537135 3.088928 2.532446 3.774787 0.000000 2.681704 2.156277 2.746025 1.104829 2.166407 3.556716 3.714944 3.477163 4.658787 2.635183 3.978409 3.685995 4.063912 4.870598 4.056867 5.933973 5.456697 6.265976 3.084631 2.519950 3.038030 3.797306 1.771316 0.000000 2.162506 3.920811 2.926285 4.923702 6.101431 1.120444 2.669527 7.197431 8.374090 6.420716 2.190986 4.185262 7.425846 8.573620 7.699827 9.526905 8.687723 9.669963 4.659517 3.692976 3.752862 2.694579 5.446524 4.576674 0.000000 2.107440 2.767432 2.518743 3.756765 4.657480 1.105472 3.394617 5.778698 6.824636 4.837308 2.161909 4.623640 6.225992 6.913975 6.033539 8.022892 7.499151 8.319158 3.582253 2.169651 3.597660 2.566956 4.549922 3.498594 1.781276 0.000000 2.164692 4.202189 2.687346 4.850364 6.342667 2.920760 1.120822 7.276615 8.668023 7.050641 3.867289 2.190545 7.120681 9.171069 8.461032 9.691044 8.327081 9.550229 4.814223 4.672759 2.616416 2.777124 4.801095 4.574824 2.698720 3.771289 0.000000 2.106565 4.620379 3.399645 4.935115 6.339566 2.534762 1.105203 7.520623 8.819288 6.728872 2.721552 2.160453 7.674862 9.066861 8.136828 10.008789 8.999417 10.093951 5.516473 4.865275 3.598848 3.812045 5.078165 4.281272 2.643580 3.609658 1.781431 0.000000 4.551526 3.580437 4.671097 2.710375 2.158302 4.784860 5.777657 3.447139 3.932002 1.096903 4.764336 5.934455 4.681494 3.432630 2.184913 5.366955 5.905547 6.196858 4.300720 3.252624 5.224569 5.506661 3.630443 2.372128 5.878682 4.346513 6.665706 6.100041 0.000000 2.782953 4.161459 3.980479 4.249740 5.050527 2.182366 3.608775 6.459932 7.396912 4.767364 1.104086 4.455770 7.198619 7.161078 5.962073 8.773588 8.577996 9.292140 5.237611 3.735055 4.767673 4.546839 5.014880 3.379169 3.107912 2.503158 4.487041 3.282574 3.840875 0.000000 2.833296 5.028098 4.277169 5.316015 6.412791 2.207534 2.932367 7.768716 8.859200 6.365361 1.105125 3.981574 8.278672 8.779789 7.642194 10.184432 9.658294 10.541035 6.058696 4.810173 4.908378 4.660335 5.846208 4.478024 2.578794 3.100210 3.646020 2.144597 5.502897 1.785300 0.000000 3.477896 5.038704 4.615493 5.579592 6.413016 2.188570 4.138603 7.737404 8.666296 6.179469 1.106188 5.379421 8.387333 8.448107 7.294625 9.993490 9.724988 10.466192 5.990406 4.451495 5.525680 4.775016 6.359459 4.890551 2.510409 2.500320 4.680138 3.624027 5.323406 1.796336 1.784065 0.000000 2.777511 4.372122 3.586754 3.923389 5.272506 3.994998 2.182238 6.349531 7.650302 5.793439 4.182682 1.104023 6.453302 7.990112 7.179645 8.780297 7.744044 8.827696 5.228491 4.973428 3.282934 4.502000 3.674378 3.237502 4.590044 4.751596 3.107750 2.505138 5.326111 4.067760 3.842913 5.280494 0.000000 2.838268 3.922950 2.926822 3.787640 5.248884 4.283261 2.207251 6.026037 7.445120 6.144129 5.034979 1.104943 5.744872 8.083099 7.524827 8.383178 6.912086 8.163669 4.474421 4.792699 2.143981 3.688396 3.230809 3.590969 4.664486 4.905820 2.574337 3.098687 5.951417 5.109330 4.874096 6.091034 1.785617 0.000000 3.477091 5.332918 4.138943 5.247591 6.709333 4.622757 2.188012 7.646084 9.031599 7.393904 5.016008 1.106158 7.486006 9.524910 8.801785 10.052635 8.681412 9.907295 6.023219 6.014196 3.616424 4.741579 4.853547 4.768122 4.812817 5.526155 2.512024 2.494267 6.985009 5.253630 4.475358 6.027013 1.796673 1.783880 0.000000 5.076262 3.009078 3.917454 2.655468 2.765508 6.114331 5.900096 2.191778 3.471266 4.155402 7.155458 5.631480 1.094797 4.678780 4.944893 3.925652 2.155816 3.441856 2.455702 3.860028 3.591081 4.483869 2.162912 3.702855 6.773569 5.776324 6.199052 6.886905 4.870521 6.829443 7.712832 7.969980 5.688682 4.791664 6.560416 0.000000 8.281571 6.245648 7.755152 5.488175 3.968289 8.608981 9.561038 3.483230 2.187392 3.448510 8.916843 9.544288 4.661285 1.096643 2.170539 2.719355 4.909780 4.110546 6.181318 6.041268 8.101889 8.376663 6.004353 5.945723 9.577554 7.882983 10.257765 10.130481 4.344616 8.093821 9.757338 9.343969 9.053881 9.171512 10.608501 5.626535 0.000000 6.975130 5.532111 6.878657 4.715546 3.455793 7.089482 8.254350 3.948913 3.449839 2.187600 7.040257 8.368550 5.384769 2.165523 1.095772 4.659380 6.195339 5.894587 5.904263 5.105279 7.409944 7.595745 5.504861 4.721964 8.136212 6.455327 9.096693 8.595652 2.503410 6.101499 7.850752 7.394544 7.738276 8.274949 9.420091 6.023378 2.508331 0.000000 9.019333 6.668633 8.137449 6.050610 4.685568 9.576551 10.200976 3.479796 2.183823 4.897933 10.213851 10.056459 3.927918 2.712055 4.101111 1.096963 3.445162 2.167869 6.223753 6.753854 8.251927 8.648365 6.229390 6.834026 10.430956 8.861780 10.720008 10.972533 5.975238 9.535656 11.025383 10.747638 9.750114 9.433259 11.078985 5.022606 2.471559 4.808066 0.000000 7.503129 5.303973 6.234800 5.053032 4.692513 8.473287 8.288491 3.462412 3.942808 5.902082 9.569511 7.960843 2.164725 5.376562 6.196045 3.433131 1.095837 2.189483 4.487086 5.996964 5.862569 6.583462 4.590106 6.106238 9.056562 8.025617 8.461107 9.311842 6.836011 9.235931 10.171875 10.322595 8.060493 7.019331 8.800483 2.481677 5.987119 7.274436 4.345384 0.000000 9.180344 6.779700 8.028071 6.359780 5.412266 9.958663 10.174969 3.964020 3.459117 6.192553 10.881256 9.913763 3.440688 4.661968 5.891871 2.167051 2.191769 1.095672 6.047579 7.173626 7.880010 8.415197 6.184706 7.345349 10.662951 9.337534 10.489284 11.110238 7.273891 10.378419 11.609872 11.525308 9.825465 9.079972 10.840282 4.337972 4.812018 6.819203 2.504703 2.515493 0.000000 C17H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:11,12,6,7,18,17,15,2,16,14,10,4,13,3,9,5,8,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3/rA:41NCCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1;s1;s5;s8;s5;s6;s7;s8;s9;s10s14;s9;s13;s16s17;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7828150 0.1874715 0.1639180 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 10552 LenP2D= 33630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -715.024167663505 -715.150365456602 -0.126197793097 -715.355277813653 -0.204912357051 -715.355359275769 -0.000081462116 -715.359815317123 -0.004456041354 -715.360005630485 -0.000190313362 -715.360033722257 -0.000028091772 -715.360038818701 -0.000005096444 -715.359934170377 0.000104648324 -715.359934389511 -0.000000219134 -715.359934370945 0.000000018567 -715.359934595513 -0.000000224568 -715.359934603931 -0.000000008418 -715.359934604407 -0.000000000476 -715.359934604480 -0.000000000073 -715.359934604472 0.000000000008 -715.359934604 16 7.114436469193e+02 -4.149139274499e+03 1.477610809091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860112. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.82D+02 1.16D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.25D+02 2.70D+00. 123 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.63D-01 6.43D-02. 123 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 9.08D-05 1.01D-03. 58 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.63D-12 8.15D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 8.60D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.808 12.473 216.217 11.469 10.613 120.982 414.791 31.101 446.701 32.828 36.076 196.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3193.100S Tue May 2 21:18:02 2017 -13.98097 -9.91455 -9.91442 -9.91370 -9.91031 -9.90980 -9.90744 -9.90257 -9.90228 -9.90136 -9.90052 -9.90023 -9.89826 -9.89605 -9.88928 -9.88695 -9.88023 -9.87976 -0.82915 -0.78864 -0.74160 -0.71669 -0.68713 -0.68235 -0.66446 -0.65691 -0.63692 -0.59671 -0.55697 -0.55555 -0.54744 -0.54047 -0.51162 -0.49192 -0.45550 -0.44900 -0.43600 -0.42538 -0.41990 -0.40220 -0.39708 -0.38663 -0.38167 -0.37421 -0.36682 -0.36044 -0.35581 -0.34690 -0.34260 -0.33398 -0.32931 -0.32480 -0.31679 -0.30878 -0.30572 -0.30235 -0.29767 -0.28654 -0.28359 -0.27974 -0.27741 -0.27264 -0.24267 -0.21594 -0.18609 -0.15580 -0.06420 -0.03584 -0.00262 0.05217 0.08062 0.08170 0.09037 0.09512 0.10936 0.11416 0.11574 0.11949 0.12307 0.12623 0.13074 0.13583 0.13642 0.14411 0.14688 0.15093 0.15471 0.16195 0.16814 0.17068 0.17422 0.18047 0.18716 0.19006 0.19171 0.19434 0.20324 0.20446 0.21048 0.21275 0.22197 0.22642 0.23201 0.23485 0.24024 0.25141 0.25517 0.26670 0.27567 0.28197 0.29141 0.29867 0.30009 0.30489 0.30957 0.31207 0.32533 0.33057 0.33399 0.33884 0.34986 0.35435 0.35928 0.36255 0.36794 0.37360 0.37547 0.38443 0.39011 0.39713 0.39936 0.40298 0.40688 0.41181 0.41405 0.41736 0.43069 0.43480 0.43591 0.45103 0.45951 0.46600 0.47032 0.47589 0.47977 0.50306 0.51073 0.51794 0.52568 0.55247 0.57635 0.58329 0.59576 0.60624 0.61727 0.63355 0.64504 0.65128 0.65834 0.68712 0.72600 0.73975 0.76747 0.78425 0.81929 0.82079 0.85269 0.86448 0.87415 0.90116 0.91029 0.91035 0.92570 0.95267 0.95658 0.97111 0.98379 0.99732 1.00253 1.01513 1.01573 1.05028 1.05145 1.06258 1.08043 1.08689 1.10914 1.11111 1.12019 1.13496 1.15168 1.15594 1.16975 1.18664 1.19781 1.20577 1.23179 1.25145 1.27286 1.29565 1.30358 1.33976 1.37414 1.40745 1.44507 1.47634 1.49789 1.53979 22.30389 22.48156 22.50488 22.56043 22.56727 22.57716 22.58474 22.62595 22.63789 22.64922 22.66636 22.68084 22.69055 22.71361 22.73579 22.77341 22.80443 31.54764 1-A. 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 33 34 35 36 37 38 39 40 41 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.112713 -0.416583 -0.364943 -0.569436 0.426135 -0.316514 -0.312891 0.174971 0.397855 -0.464426 -0.676673 -0.674084 -0.382593 -0.462132 -0.242666 -0.437407 -0.270174 -0.245243 0.222226 0.212135 0.193845 0.201684 0.192408 0.248741 0.185202 0.209815 0.184532 0.201658 0.237511 0.222963 0.208289 0.207054 0.226161 0.205897 0.207154 0.236494 0.236597 0.223053 0.235534 0.224167 0.226398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C C C C C C C C C C -0.112713 0.017778 0.030586 -0.128287 0.426135 0.078503 0.073299 0.174971 0.397855 -0.226915 -0.038367 -0.034872 -0.146099 -0.225535 -0.019613 -0.201873 -0.046006 -0.018845 0.00000 5.07614700e-01 -1.81608551e-01 -2.78767856e-01 2.44807916e+02 1.24725437e+01 2.16216613e+02 1.14689265e+01 1.06128424e+01 1.20981760e+02 -15.7286 -9.8613 -5.8914 -0.0007 -0.0004 -0.0003 14.2280 23.0567 39.8291 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7267 22.8359 39.5514 60.0119 73.5017 75.9784 101.7139 158.5868 176.5241 179.2229 205.3236 219.9807 272.4969 287.3769 291.7117 311.0815 325.6392 420.8509 425.9637 428.8486 460.2236 468.5584 473.1452 506.2044 516.1963 556.0016 605.2963 653.4936 697.6230 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