Gaussian 09 GINC-KIMIK2064 CBGUSER 000266155 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28632.inp" -scrdir="/scratch/" chk=000266155.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266155 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 17 18 18 18 10 31 11 32 16 17 16 6 7 8 10 19 20 11 21 22 9 12 13 23 24 25 26 27 14 28 15 16 15 29 30 18 33 34 35 36 37 1.4313 0.9775 1.4303 0.9779 1.3789 1.4641 1.21 1.4883 1.4832 1.4218 1.5433 1.1126 1.1129 1.542 1.114 1.1154 1.4127 1.417 1.3966 1.0913 1.1063 1.1035 1.1036 1.1069 1.3924 1.0887 1.4 1.4907 1.3985 1.0909 1.0911 1.514 1.105 1.1048 1.0963 1.1011 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 6 6 7 5 5 5 10 10 19 5 5 5 11 11 21 5 5 9 8 8 13 1 1 1 6 6 24 2 2 2 7 7 26 8 8 14 9 9 15 12 12 15 13 13 14 3 3 4 3 3 3 18 18 33 17 17 17 35 35 36 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 32 17 7 8 8 10 19 20 19 20 20 11 21 22 21 22 22 9 12 12 13 23 23 6 24 25 24 25 25 7 26 27 26 27 27 14 28 28 15 16 16 15 29 29 14 30 30 4 13 13 18 33 34 33 34 34 35 36 37 36 37 37 110.7611 110.7399 117.6198 114.0347 118.4733 118.2199 108.0626 112.6985 111.2769 110.372 109.1587 105.2335 113.4638 108.9501 108.8154 110.4568 109.5651 105.2521 120.8965 120.2366 118.6436 119.9083 121.3499 118.7417 108.886 103.3558 110.4409 111.9102 112.5057 109.362 109.2295 110.3291 102.9231 112.4393 112.2624 109.2478 120.4424 120.2769 119.27 121.2882 120.8914 117.8203 120.8789 119.5984 119.5227 118.8375 120.1588 121.0035 121.4012 110.6161 127.9792 109.7703 108.5761 100.7872 112.6318 113.3988 110.9442 111.5097 111.089 111.7041 107.3862 107.8535 107.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 32 32 32 17 17 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 9 9 8 8 23 23 8 8 28 28 9 9 16 16 9 9 15 15 12 12 29 29 3 3 3 33 33 33 34 34 34 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 10 10 10 11 11 11 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 18 6 24 25 7 26 27 4 13 18 33 34 10 19 20 10 19 20 11 21 22 11 21 22 9 12 9 12 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 23 13 23 14 28 14 28 15 16 15 16 15 29 15 29 14 30 14 30 3 4 3 4 13 30 13 30 35 36 37 35 36 37 35 36 37 74.0868 -166.7978 -49.917 71.5563 -52.5233 -168.9913 1.9804 -178.6481 78.6576 -44.8592 -161.4695 -119.3066 118.4639 0.5249 94.5068 -27.7227 -145.6617 -77.0439 159.4603 45.2031 69.2341 -54.2617 -168.5189 -14.5861 170.9166 -159.3602 26.1424 -175.1332 71.2421 -52.362 -51.4865 -165.1112 71.2847 63.7106 -49.9141 -173.5182 174.028 -63.1431 60.5293 -63.3045 59.5244 -176.8033 52.198 175.0269 -61.3008 -174.2671 5.6418 0.3162 -179.7749 174.2674 -4.5373 -0.3527 -179.1575 -0.1987 179.7597 179.8901 -0.1516 0.2692 -179.6701 179.0859 -0.8534 0.107 179.9543 -179.8526 -0.0053 3.567 -177.1135 -176.4733 2.8462 -0.1418 -179.9878 179.7976 -0.0484 171.2711 -68.9785 50.5043 -67.6236 52.1268 171.6096 59.4173 179.1676 -61.3495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9485 LenP2D= 30331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.49D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00231 0.00347 0.00373 0.00584 0.00817 0.00852 0.00897 0.01150 0.01271 0.01737 0.01908 0.01942 0.01969 0.01989 0.02075 0.02098 0.02114 0.02151 0.02264 0.02722 0.04250 0.04451 0.04810 0.05001 0.05096 0.05373 0.05459 0.05587 0.05654 0.05677 0.05838 0.05929 0.06069 0.09363 0.09480 0.11570 0.11592 0.11783 0.12921 0.13155 0.13555 0.13791 0.14002 0.15483 0.15960 0.15998 0.16002 0.16005 0.16015 0.16080 0.16123 0.16687 0.21289 0.21768 0.22019 0.22166 0.22226 0.22982 0.23363 0.23604 0.24532 0.24951 0.25040 0.25141 0.25663 0.27257 0.28326 0.28413 0.30820 0.32018 0.32281 0.32382 0.32695 0.32747 0.32902 0.32997 0.33119 0.33170 0.33323 0.33362 0.33414 0.33588 0.33975 0.34110 0.34595 0.34687 0.34720 0.35097 0.35523 0.36722 0.39914 0.40521 0.40930 0.41220 0.43174 0.43549 0.45237 0.45955 0.47382 0.49780 0.50736 0.51773 0.52104 0.90847 RFO step: Lambda=-5.73614631D-08. 1 2 3 0.00197162 0.00000178 0.00000000 0.00000117 0.00000002 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 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 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 2.77719 1.87154 2.77718 1.87144 2.65287 2.82299 2.37453 2.78376 2.78269 2.65770 2.93034 2.09437 2.08821 2.93089 2.09419 2.08826 2.69783 2.70626 2.67108 2.06204 2.08340 2.09519 2.09607 2.08324 2.66342 2.06700 2.67940 2.82175 2.66255 2.07058 2.06618 2.89447 2.08647 2.08279 2.09000 2.08364 2.08601 1.90866 1.91128 2.02585 2.03798 2.12016 2.12504 1.97601 1.92318 1.90235 1.91831 1.88342 1.85620 1.97628 1.92505 1.90235 1.92009 1.88093 1.85452 2.11454 2.12058 2.04806 2.11171 2.11979 2.05166 1.93895 1.82695 1.94827 1.92273 1.93313 1.89041 1.94038 1.94933 1.82674 1.93403 1.92044 1.88932 2.11277 2.10298 2.06741 2.11181 2.11569 2.05561 2.11594 2.07606 2.09115 2.06602 2.08453 2.13264 2.13850 1.96040 2.18428 1.93393 1.89446 1.80983 1.94044 1.95667 1.92357 1.91503 1.93167 1.93755 1.88819 1.88885 1.90135 1.23229 -2.97606 -0.93486 1.22842 -0.94175 -2.98205 0.02635 -3.11913 1.49167 -0.64378 -2.68901 -1.66449 2.46245 0.43176 1.48128 -0.67497 -2.70565 -1.63934 2.48365 0.45393 1.49806 -0.66213 -2.69185 -0.08339 3.05919 3.06258 -0.07802 3.06629 1.04995 -1.04117 -1.05797 -3.07431 1.11775 0.95928 -1.05706 3.13500 3.04257 -1.06182 1.02703 -1.07771 1.10109 -3.09325 0.93710 3.11590 -1.07843 3.13604 -0.01338 -0.00651 3.12726 3.13812 -0.01215 -0.00252 3.13040 0.00950 3.13790 -3.12456 0.00383 0.00885 3.14120 -3.12424 0.00811 -0.00318 3.13767 -3.13201 0.00883 -0.00025 3.13733 3.12855 -0.01705 -0.00592 3.13644 -3.13818 0.00417 3.06056 -1.14012 0.97355 -1.11420 0.96830 3.08197 1.04776 3.13027 -1.03924 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00002 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 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 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-0.00121 0.00017 -0.00003 -0.00008 0.00091 0.00070 0.00065 0.00057 0.00056 0.00063 -0.00017 -0.00018 -0.00011 -0.00156 -0.00128 -0.00079 -0.00051 -0.00059 -0.00065 -0.00068 -0.00056 -0.00062 -0.00065 -0.00054 -0.00060 -0.00063 -0.00033 -0.00045 -0.00030 -0.00035 -0.00047 -0.00032 -0.00044 -0.00055 -0.00040 0.00016 0.00002 -0.00010 -0.00024 -0.00017 -0.00029 0.00009 -0.00003 0.00002 0.00001 0.00015 0.00015 0.00001 -0.00005 0.00012 0.00007 0.00008 0.00006 0.00009 0.00007 -0.00091 -0.00060 -0.00091 -0.00061 -0.00009 -0.00007 -0.00004 -0.00002 -0.00010 -0.00007 -0.00003 -0.00012 -0.00009 -0.00005 0.00002 0.00005 0.00009 2.77721 1.87151 2.77724 1.87144 2.65295 2.82300 2.37462 2.78374 2.78256 2.65763 2.93033 2.09432 2.08822 2.93091 2.09421 2.08830 2.69783 2.70625 2.67113 2.06206 2.08344 2.09517 2.09605 2.08325 2.66343 2.06702 2.67944 2.82159 2.66253 2.07059 2.06618 2.89450 2.08646 2.08279 2.09001 2.08360 2.08598 1.90881 1.91134 2.02584 2.03792 2.12012 2.12514 1.97614 1.92304 1.90241 1.91848 1.88312 1.85628 1.97644 1.92496 1.90238 1.92006 1.88088 1.85449 2.11455 2.12064 2.04800 2.11175 2.11978 2.05162 1.93891 1.82709 1.94812 1.92260 1.93333 1.89041 1.94037 1.94922 1.82670 1.93408 1.92046 1.88940 2.11281 2.10299 2.06735 2.11180 2.11562 2.05568 2.11598 2.07599 2.09118 2.06598 2.08450 2.13271 2.13839 1.96047 2.18432 1.93405 1.89441 1.80967 1.94038 1.95667 1.92370 1.91502 1.93161 1.93751 1.88825 1.88882 1.90144 1.23179 -2.97667 -0.93548 1.22669 -0.94345 -2.98377 0.02606 -3.11913 1.49049 -0.64494 -2.69022 -1.66432 2.46242 0.43168 1.48219 -0.67426 -2.70500 -1.63877 2.48421 0.45456 1.49789 -0.66231 -2.69196 -0.08495 3.05790 3.06180 -0.07853 3.06570 1.04930 -1.04185 -1.05853 -3.07493 1.11710 0.95874 -1.05766 3.13438 3.04223 -1.06227 1.02674 -1.07807 1.10062 -3.09356 0.93667 3.11535 -1.07883 3.13620 -0.01336 -0.00661 3.12702 3.13795 -0.01244 -0.00243 3.13037 0.00952 3.13791 -3.12442 0.00398 0.00886 3.14115 -3.12411 0.00818 -0.00310 3.13773 -3.13193 0.00890 -0.00116 3.13672 3.12764 -0.01766 -0.00601 3.13637 -3.13822 0.00415 3.06046 -1.14019 0.97353 -1.11432 0.96821 3.08193 1.04778 3.13031 -1.03915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.008138 0.001971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.190731e-07 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 17 18 18 18 10 31 11 32 16 17 16 6 7 8 10 19 20 11 21 22 9 12 13 23 24 25 26 27 14 28 15 16 15 29 30 18 33 34 35 36 37 1.4696 0.9904 1.4696 0.9903 1.4038 1.4939 1.2565 1.4731 1.4725 1.4064 1.5507 1.1083 1.105 1.551 1.1082 1.1051 1.4276 1.4321 1.4135 1.0912 1.1025 1.1087 1.1092 1.1024 1.4094 1.0938 1.4179 1.4932 1.409 1.0957 1.0934 1.5317 1.1041 1.1022 1.106 1.1026 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 16 6 6 7 5 5 5 10 10 19 5 5 5 11 11 21 5 5 9 8 8 13 1 1 1 6 6 24 2 2 2 7 7 26 8 8 14 9 9 15 12 12 15 13 13 14 3 3 4 3 3 3 18 18 33 17 17 17 35 35 36 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 32 17 7 8 8 10 19 20 19 20 20 11 21 22 21 22 22 9 12 12 13 23 23 6 24 25 24 25 25 7 26 27 26 27 27 14 28 28 15 16 16 15 29 29 14 30 30 4 13 13 18 33 34 33 34 34 35 36 37 36 37 37 109.3579 109.5083 116.0727 116.7679 121.476 121.7556 113.2173 110.1903 108.9965 109.9109 107.9121 106.3524 113.2325 110.2971 108.9968 110.013 107.7694 106.2561 121.1542 121.5004 117.3453 120.9921 121.4553 117.5512 111.0939 104.6768 111.6276 110.1646 110.7604 108.3125 111.1756 111.6884 104.6643 110.812 110.0331 108.2498 121.0527 120.4917 118.4538 120.998 121.2199 117.778 121.2347 118.9493 119.8139 118.3741 119.4346 122.1913 122.527 112.3227 125.1499 110.806 108.5443 103.6956 111.1792 112.109 110.2122 109.7229 110.6766 111.0137 108.1854 108.223 108.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 32 32 32 17 17 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 12 12 5 5 9 9 8 8 23 23 8 8 28 28 9 9 16 16 9 9 15 15 12 12 29 29 3 3 3 33 33 33 34 34 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 10 10 10 11 11 11 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 6 24 25 7 26 27 4 13 18 33 34 10 19 20 10 19 20 11 21 22 11 21 22 9 12 9 12 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 13 23 13 23 14 28 14 28 15 16 15 16 15 29 15 29 14 30 14 30 3 4 3 4 13 30 13 30 35 36 37 35 36 37 35 36 70.6051 -170.5154 -53.5637 70.3832 -53.9585 -170.8589 1.5099 -178.7131 85.4666 -36.8858 -154.0687 -95.3684 141.088 24.7381 84.871 -38.6727 -155.0226 -93.9274 142.3027 26.0084 85.8325 -37.9374 -154.2317 -4.7782 175.2786 175.4732 -4.4701 175.6857 60.1578 -59.6548 -60.6173 -176.1452 64.0423 54.9628 -60.5651 179.6224 174.3263 -60.8377 58.8447 -61.7485 63.0876 -177.2301 53.6919 178.5279 -61.7897 179.6816 -0.7665 -0.3729 179.179 179.8011 -0.6961 -0.1443 179.3585 0.5445 179.7882 -179.0244 0.2194 0.5071 179.9774 -179.0055 0.4647 -0.1821 179.7752 -179.4512 0.5062 -0.0144 179.7557 179.2529 -0.977 -0.339 179.7049 -179.8047 0.2392 175.3572 -65.3241 55.7805 -63.8392 55.4795 176.5842 60.0324 179.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604580 0.000000 5.184800 8.158316 0.000000 7.182702 9.011893 2.259266 0.000000 3.707547 3.756199 4.980740 6.103243 0.000000 2.420813 4.406349 4.792518 6.396477 1.488304 0.000000 4.721444 2.424132 6.365137 7.333608 1.483209 2.492612 0.000000 4.513746 4.474728 4.108208 4.855645 1.421799 2.500845 2.493144 0.000000 4.344493 5.689100 2.695936 3.653208 2.465773 2.876197 3.775848 1.412709 0.000000 1.431316 5.680873 4.915221 6.624958 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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 1.13229 0.85956 0.94392 0.89030 1.12164 1.12353 1.21748 0.31881 0.39808 0.41991 1.13230 0.85954 0.94475 0.89191 1.03382 1.18139 1.24538 0.30238 0.37174 0.45594 1.13232 0.85935 0.94414 0.88837 1.12149 1.10661 1.21901 0.32184 0.27135 0.42680 1.13243 0.85923 0.97071 0.83757 1.15503 1.19467 1.06651 0.26740 0.35789 0.38118 1.15922 0.83100 0.81388 0.77652 0.92480 0.95378 1.17762 0.03767 0.09840 0.39604 1.17435 0.81416 0.73598 0.65208 0.94879 0.79839 0.88281 0.22261 0.05952 0.14949 1.17436 0.81416 0.73606 0.64882 0.78920 0.93456 0.90208 0.12404 0.22355 0.11705 1.17439 0.81401 0.76650 0.30607 0.89187 0.87682 0.81167 -0.15878 -0.12005 0.14427 1.17426 0.81388 0.74339 0.57678 0.90565 0.93779 0.81063 0.07057 0.19883 0.24810 1.17442 0.81421 0.74958 0.59031 0.94321 0.76897 0.87568 0.24675 0.07230 0.10794 1.17439 0.81426 0.74735 0.58901 0.72505 0.95136 0.92177 0.04697 0.23434 0.12806 1.17430 0.81407 0.74950 0.51866 0.94040 0.90083 0.80540 0.15930 0.08246 0.23364 1.17431 0.81380 0.75306 0.46367 0.88897 0.92741 0.81322 -0.09853 -0.16108 0.18484 1.17438 0.81408 0.75413 0.52517 0.92062 0.92461 0.77797 -0.03776 0.15163 0.22871 1.17432 0.81403 0.74895 0.55732 0.93582 0.91323 0.78772 0.13049 0.13599 0.21042 1.17452 0.81375 0.80397 0.21848 0.93785 0.79557 0.75654 0.08457 0.09665 0.15064 1.17442 0.81419 0.75250 0.58948 0.73307 0.93659 0.91658 0.06700 0.15542 0.11891 1.17419 0.81438 0.72797 0.66836 0.91609 0.93357 0.88544 0.19632 0.22175 0.14762 0.51308 0.26756 0.51073 0.24219 0.51481 0.27507 0.50879 0.24186 0.51398 0.21915 0.51504 0.25719 0.51778 0.25734 0.51743 0.26012 0.51556 0.25753 0.52067 0.25401 0.51849 0.25113 0.51276 0.21784 0.49557 0.16568 0.49548 0.16615 0.51078 0.25974 0.51616 0.27024 0.51100 0.26577 0.50838 0.23147 0.51090 0.26396 0.4574 0.3096 -0.1571 0.5743 -109.3249 -112.7675 -109.2578 20.4906 -11.3205 -5.3209 1.1252 -2.3174 1.1922 20.4906 -11.3205 -5.3209 -59.8496 124.3557 16.0678 -5.2796 -2.0191 -33.1493 -19.0853 6.9054 3.2420 -1.5716 -5623.8913 -2423.5815 -456.9291 340.4832 -388.4043 169.1409 3.9633 -55.2391 78.3476 -1182.8978 -1021.0064 -406.1246 -10.4724 -32.6035 -17.4264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635178 0.000000 5.476450 8.698964 0.000000 7.532929 9.460093 2.333808 0.000000 3.806850 3.806483 5.041663 6.154451 0.000000 2.490928 4.610626 4.889601 6.495833 1.473102 0.000000 4.629901 2.492383 6.485702 7.425669 1.472538 2.508449 0.000000 4.651368 4.669265 4.187757 4.912460 1.406395 2.512267 2.515195 0.000000 4.559255 6.023843 2.760517 3.701172 2.468507 2.916172 3.825767 1.427630 0.000000 1.469626 5.669250 4.945737 6.720220 2.525003 1.550671 3.414579 3.333058 3.448547 0.000000 5.670640 1.469620 7.273479 8.090671 2.525002 3.401199 1.550961 3.345360 4.639106 4.641909 0.000000 6.017350 4.608203 5.029654 5.119684 2.476605 3.830918 2.931415 1.432092 2.442806 4.637338 3.484061 0.000000 5.836935 7.046982 2.406827 2.443151 3.761026 4.328833 4.987031 2.472684 1.413475 4.769316 5.691452 2.813950 0.000000 7.024178 5.890025 4.834323 4.293173 3.763856 4.985012 4.340208 2.473794 2.815547 5.678541 4.803001 1.409420 2.427818 0.000000 6.971097 7.007469 3.706651 2.886429 4.285238 5.208086 5.212959 2.878844 2.464262 5.756693 5.777679 2.455830 1.417879 1.408960 0.000000 6.306650 8.448928 1.403841 1.256545 5.001359 5.254744 6.334459 3.846457 2.532891 5.489947 7.054846 4.306822 1.493206 3.782160 2.492681 0.000000 6.389118 10.161383 1.493863 2.750767 6.488156 6.192433 7.944287 5.680368 4.253657 6.101628 8.728425 6.497762 3.784004 6.189674 4.947648 2.458828 0.000000 6.749239 10.933052 2.490622 3.324035 7.165230 6.884901 8.578425 6.369619 4.992657 6.475236 9.556105 7.141582 4.497856 6.792024 5.555962 3.225426 1.531687 0.000000 2.756956 5.306460 4.218474 5.954184 2.127276 1.108290 3.359048 2.698217 2.655242 2.191677 3.973863 4.074623 3.985935 5.037689 5.025105 4.715213 5.455830 6.323161 0.000000 2.680290 4.172346 5.899061 7.533250 2.109711 1.105035 2.560270 3.375308 3.950052 2.163265 3.145646 4.549882 5.352063 5.804362 6.159219 6.296122 7.158132 7.896828 1.771730 0.000000 5.337383 2.769172 6.786494 7.457889 2.128053 3.365412 1.108196 2.700913 4.074104 3.998956 2.193176 2.664012 5.043567 3.994550 5.029784 6.458733 8.260491 8.771631 4.218723 3.584527 0.000000 4.206205 2.670111 7.045876 8.205853 2.109246 2.565149 1.105062 3.374879 4.540127 3.165164 2.161658 3.960432 5.800987 5.358131 6.159308 7.061749 8.452043 9.007439 3.585615 2.311808 1.770559 0.000000 3.772656 6.466582 2.349833 3.965536 2.738286 2.591013 4.204670 2.203323 1.091183 2.914137 5.068619 3.449765 2.148348 3.905668 3.431977 2.709896 3.758433 4.525642 2.104354 3.641029 4.635444 4.713397 0.000000 2.048489 5.381297 5.878098 7.496250 2.795854 2.190597 3.233769 3.755233 4.161378 1.102487 4.589900 4.868740 5.452896 6.000750 6.269843 6.298102 7.056084 7.307855 3.104261 2.502526 3.666413 2.723923 3.824730 0.000000 2.142472 6.320655 4.156621 5.871075 2.803932 2.202882 3.898038 3.139554 2.929721 1.108727 5.211830 4.405921 4.085688 5.234398 5.126645 4.682100 5.291044 5.522592 2.569531 3.094368 4.274493 3.867650 2.378756 1.792452 0.000000 6.325792 2.143578 7.047368 7.589817 2.814066 3.896014 2.204146 3.165488 4.426096 5.219470 1.109194 2.976442 5.265454 4.132688 5.162578 6.655929 8.506752 9.404165 4.260919 3.860487 2.566009 3.093998 5.026761 5.302722 5.617748 0.000000 5.364250 2.048257 7.286332 8.324029 2.784055 3.203503 2.189107 3.751739 4.850267 4.571862 1.102403 4.183172 5.992421 5.470980 6.273019 7.237585 8.680583 9.604524 3.619785 2.693188 3.104443 2.506745 5.083963 4.654926 5.277045 1.792054 0.000000 6.461802 3.824060 6.102335 6.186075 2.734053 4.200377 2.594219 2.199310 3.445523 5.064025 2.946726 1.093809 3.907256 2.156829 3.431448 5.399804 7.578231 8.207196 4.626076 4.712193 2.096174 3.639852 4.377330 5.100351 5.005032 2.420515 3.847123 0.000000 8.040904 6.177793 5.819267 4.967855 4.638016 5.950859 4.963108 3.457081 3.911160 6.661661 5.273386 2.163801 3.425804 1.095704 2.172750 4.663038 7.112390 7.668806 6.060957 6.700513 4.457774 5.999783 5.001370 6.889834 6.242293 4.501235 6.046152 2.460941 0.000000 7.937855 7.998513 4.055409 2.556789 5.378355 6.269107 6.284881 3.971985 3.446957 6.763444 6.800722 3.456818 2.174755 2.195919 1.093377 2.676661 5.059763 5.589665 6.025964 7.231911 6.048315 7.239771 4.316578 7.291023 6.061890 6.117499 7.304296 4.343700 2.536350 0.000000 0.990374 7.191343 4.890014 7.075182 4.124969 2.760260 5.156687 4.770866 4.410176 2.026211 6.098278 6.190353 5.597094 7.073839 6.845386 5.870188 5.675821 6.118683 2.618752 3.081359 5.901119 4.892403 3.469182 2.879455 2.379129 6.634556 5.719942 6.762679 8.134709 7.755461 0.000000 7.200987 0.990322 8.954271 9.513955 4.132319 5.147228 2.762035 4.801187 6.213523 6.107094 2.027945 4.472025 7.116015 5.668127 6.900645 8.571425 10.439794 11.142628 5.883066 4.865252 2.631635 3.065249 6.783080 5.746448 6.641085 2.384677 2.880714 3.533126 5.805366 7.841654 7.782030 0.000000 7.358481 10.634405 2.121279 2.422069 7.090930 6.925938 8.524781 6.155013 4.745663 7.001075 9.186351 6.805557 4.019597 6.311926 4.983835 2.576012 1.104111 2.187946 6.140121 7.881995 8.812621 9.130919 4.428418 7.958921 6.213792 8.842260 9.153533 7.894535 7.142078 4.895562 6.643009 10.883625 0.000000 6.062344 10.274983 2.055735 3.742939 6.631252 6.106461 8.103774 6.015469 4.626664 6.013887 8.835919 6.993284 4.436501 6.858002 5.707528 3.284960 1.102164 2.198087 5.273687 6.974957 8.551613 8.523950 3.922941 7.033699 5.332034 8.694152 8.654013 8.042796 7.835788 5.936879 5.238928 10.650914 1.809615 0.000000 7.537811 11.983008 3.444413 4.126285 8.211143 7.849328 9.637527 7.445062 6.054442 7.406427 10.594537 8.227356 5.544100 7.846544 6.573931 4.200065 2.170857 1.105979 7.236829 8.826306 9.859970 10.040942 5.538824 8.254662 6.484625 10.444555 10.595537 9.298184 8.701683 6.525751 6.844391 12.217542 2.550743 2.538848 0.000000 7.306852 10.988922 2.796774 2.856719 7.285939 7.218765 8.640125 6.344068 5.021373 6.836125 9.642197 6.919336 4.294063 6.398802 5.129380 3.039122 2.180474 1.102613 6.749164 8.282075 8.699752 9.142302 4.779532 7.582761 5.815062 9.418434 9.809849 7.978404 7.176654 5.011651 6.778762 11.102102 2.510453 3.109600 1.788887 0.000000 5.975682 10.605860 2.726893 4.012384 6.801872 6.407169 8.185158 6.168226 4.871228 5.785340 9.275600 7.060047 4.648040 6.893745 5.793633 3.628848 2.185678 1.103868 5.950949 7.398713 8.388985 8.496687 4.283511 6.564013 4.818369 9.246921 9.318719 8.080319 7.822189 5.993792 5.394156 10.834170 3.106772 2.554296 1.790330 1.795652 0.000000 0.5660652 0.2124221 0.1612078 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9372 LenP2D= 29879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 213 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.942534346596 -860.949971104789 -0.007436758193 -861.194856952935 -0.244885848146 -861.185353622993 0.009503329941 -861.290109437251 -0.104755814258 -861.304152638576 -0.014043201325 -861.304621280286 -0.000468641709 -861.304887192214 -0.000265911928 -861.304897113621 -0.000009921407 -861.304789488544 0.000107625077 -861.304789598647 -0.000000110103 -861.304789828773 -0.000000230126 -861.304789961042 -0.000000132269 -861.304789988142 -0.000000027100 -861.304789989780 -0.000000001638 -861.304789989864 -0.000000000084 -861.304789989941 -0.000000000077 -861.304789989904 0.000000000037 -861.304789990 18 8.579129872106e+02 -4.678135187502e+03 1.625919620814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79965321e-01 1.21816752e-01 -6.17945896e-02 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 8 8 8 8 7 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 -0.000609923 -0.028194590 0.006175153 0.025828206 -0.000332499 0.007789358 0.015591554 -0.013687663 0.004112585 -0.050749088 0.047875500 -0.010405184 0.004236023 0.004309671 0.019634764 0.002028567 0.002929760 -0.010926379 -0.004011304 -0.004675644 -0.010271014 0.010928748 -0.014358015 -0.006102394 0.003670383 -0.008515348 0.002016223 0.005992208 0.000916146 0.000179585 -0.005782756 -0.005481263 0.002516345 0.006168275 0.000571671 -0.000809212 -0.013016323 0.001637582 0.002798765 -0.000227504 0.010094599 -0.002625105 -0.005804769 0.010666683 -0.003176243 0.046481781 -0.030055581 0.005377957 0.001649691 -0.003863781 0.008632153 -0.007290919 0.000917765 -0.008374886 0.000661530 0.001176230 -0.002628579 -0.002764414 0.003065517 -0.005400272 0.001305350 -0.002627527 0.004452739 -0.004083975 0.004936615 0.003741403 -0.001280053 0.001697584 -0.001268779 -0.000724759 0.007537614 0.000036850 0.000774285 0.006685283 -0.002661293 -0.006932438 0.000111432 -0.000413085 -0.005944623 0.000131240 -0.003970315 0.001955529 0.001794755 -0.001073734 0.001254979 0.002815308 -0.001058523 -0.002495387 0.000185705 0.000202005 -0.008571675 0.001061550 0.005507305 0.003095608 0.007495907 -0.006010690 -0.002314446 -0.001759191 0.000025381 -0.007502859 -0.000130029 0.000528278 -0.004754139 -0.002813537 0.002890893 -0.000425172 0.002155601 0.000626584 0.003663805 -0.004275050 -0.000068642 0.050749088 0.010722728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.320790944916 -861.320801131769 -0.000010186853 -861.320800862586 0.000000269183 -861.320801226718 -0.000000364132 -861.320801234936 -0.000000008219 -861.320801238847 -0.000000003910 -861.320801239328 -0.000000000481 -861.320801239360 -0.000000000033 -861.320801239368 -0.000000000007 -861.320801239 9 8.571801151994e+02 -4.632977526769e+03 1.603784193550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 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 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 -18.801926 -18.771970 -18.769944 -18.755010 -14.033033 -10.025359 -9.958850 -9.956459 -9.954570 -9.952501 -9.945741 -9.944100 -9.924846 -9.912381 -9.912058 -9.909158 -9.902295 -9.894108 -1.001098 -0.937979 -0.935896 -0.924138 -0.879411 -0.780527 -0.714379 -0.706093 -0.696026 -0.681566 -0.644790 -0.605375 -0.591077 -0.581410 -0.561579 -0.531159 -0.502990 -0.486381 -0.472596 -0.462919 -0.449591 -0.439764 -0.437354 -0.421611 -0.419604 -0.404468 -0.402104 -0.391196 -0.387328 -0.381452 -0.377315 -0.367905 -0.360696 -0.347221 -0.346447 -0.336005 -0.333971 -0.325593 -0.321216 -0.310374 -0.292791 -0.290304 -0.286420 -0.265216 -0.253269 -0.235124 -0.233517 -0.232310 -0.225848 -0.173470 -0.082203 -0.031291 0.009625 0.013603 0.026424 0.051645 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2.757652 2.637498 2.841613 2.854476 3.023782 2.794904 2.925662 2.992273 3.115180 2.980565 4.248828 4.658517 4.471921 5.016777 5.369204 57.410709 57.408810 57.406682 57.406135 57.408077 57.387697 57.396999 57.398941 57.382409 57.389078 57.391136 57.400173 57.383627 80.070388 105.852250 105.852117 105.848661 105.839955 8.571801151994D+02 PT3173.700S Sun Mar 4 09:28:59 2018 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 O O O O N 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 -0.425519 -0.419148 -0.291274 -0.222611 -0.168931 -0.438185 -0.463889 0.493231 -0.479863 -0.343376 -0.332546 -0.378556 0.240331 -0.233543 -0.408295 0.167460 -0.258161 -0.685695 0.219353 0.247071 0.210126 0.249347 0.266873 0.227770 0.224878 0.222450 0.226905 0.225314 0.230378 0.269394 0.338748 0.338366 0.229482 0.213596 0.223235 0.260142 0.225142 0.00000 -10.02536 -9.95885 -9.95646 -9.95457 -9.95250 -9.94574 -9.94410 -9.92485 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13237 0.85948 0.94837 0.90717 1.16215 1.07038 1.19894 0.36753 0.37463 0.41069 1.13237 0.85948 0.94847 0.90724 1.03414 1.21767 1.17943 0.34050 0.41623 0.39437 1.13240 0.85929 0.94818 0.90358 1.09649 1.08289 1.23569 0.31564 0.27156 0.45184 1.13252 0.85916 0.97409 0.85933 1.15700 1.17662 1.04357 0.30054 0.36403 0.39030 1.15907 0.83121 0.80321 0.73240 0.93991 0.96957 1.18719 0.05690 0.11139 0.37740 1.17433 0.81420 0.73535 0.64247 0.95589 0.78970 0.89168 0.22370 0.07006 0.15004 1.17433 0.81420 0.73527 0.64084 0.78350 0.94750 0.90623 0.08375 0.20661 0.14923 1.17440 0.81406 0.76569 0.30058 0.88693 0.88052 0.80377 -0.13688 -0.12080 0.16426 1.17428 0.81391 0.74229 0.58918 0.89831 0.93515 0.80573 0.06746 0.19428 0.26032 1.17444 0.81424 0.74644 0.60023 0.95984 0.73014 0.88641 0.24552 0.04889 0.11961 1.17444 0.81424 0.74653 0.59892 0.71174 0.94949 0.91448 0.04811 0.22752 0.14103 1.17433 0.81410 0.74857 0.53249 0.93502 0.88802 0.80637 0.13925 0.07153 0.25398 1.17434 0.81384 0.75227 0.47991 0.88273 0.92159 0.80610 -0.11921 -0.16034 0.19843 1.17441 0.81409 0.75389 0.53745 0.91663 0.92166 0.76871 -0.03874 0.14573 0.23537 1.17435 0.81405 0.74929 0.56457 0.93447 0.90653 0.77932 0.12311 0.13094 0.21869 1.17462 0.81377 0.80306 0.26243 0.92585 0.78372 0.73499 0.07638 0.08734 0.16784 1.17445 0.81420 0.75078 0.60283 0.70327 0.94709 0.92158 0.06933 0.15119 0.12469 1.17423 0.81440 0.72799 0.67339 0.91066 0.92854 0.87811 0.19234 0.22138 0.14346 0.51451 0.26237 0.51351 0.23969 0.51492 0.26859 0.51321 0.23938 0.51450 0.22067 0.51634 0.26045 0.51513 0.26217 0.51498 0.26857 0.51619 0.25798 0.51870 0.25860 0.51616 0.25783 0.51065 0.21830 0.49011 0.17082 0.49047 0.17186 0.50995 0.25374 0.51650 0.26589 0.50719 0.27561 0.50811 0.23855 0.50886 0.26807 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 O O O O N 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 -0.431720 -0.429897 -0.297563 -0.257165 -0.168238 -0.447413 -0.441473 0.467458 -0.480914 -0.325755 -0.326503 -0.363657 0.250337 -0.229195 -0.395306 0.170003 -0.259395 -0.664502 0.223120 0.246803 0.216489 0.247416 0.264830 0.223216 0.222696 0.216458 0.225837 0.222704 0.226017 0.271052 0.339070 0.337665 0.236309 0.217608 0.217205 0.253334 0.223070 0.00000 8.53266882e-02 -1.44409685e-01 -7.19819206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2169 -0.3671 -0.1830 0.4639 -113.6723 -112.5490 -107.3189 21.8729 -10.4115 -7.1047 -2.4922 -1.3689 3.8612 21.8729 -10.4115 -7.1047 -111.2990 112.6772 8.7079 -13.2421 -6.4661 -36.8687 -4.4941 3.8350 6.0695 -5.7550 -6385.5213 -2449.0462 -333.1245 382.0972 -406.4660 209.9896 -26.6300 -44.0426 82.6177 -1326.8156 -1018.8138 -400.1844 -38.4528 -39.8607 -10.5893 0 -861.3208012 4.67E-9 1.902E-5 -1.8529075,-1.0177709,2.8706784,16.2619995,-7.7407248,-5.2821715 C01 [X(C13H19N1O4)] 0.0853267 -0.1444097 -0.0719819 @ -0.000053196 -0.000010721 0.000033667 0.000029325 0.000034624 -0.000012462 0.000004589 0.000006980 0.000004260 -0.000046424 0.000032184 -0.000013731 0.000017880 0.000012275 -0.000020827 -0.000017324 0.000016400 -0.000019079 -0.000031620 -0.000012581 0.000044945 0.000015946 -0.000020839 0.000029332 0.000024558 0.000001395 -0.000000862 0.000014846 0.000026378 -0.000010148 -0.000050899 -0.000005200 0.000013830 -0.000005568 -0.000009886 -0.000000972 -0.000056067 -0.000005161 -0.000008738 -0.000011955 -0.000000077 -0.000004589 0.000008404 0.000024324 -0.000015377 0.000086568 -0.000023726 0.000028866 -0.000018769 -0.000006648 0.000005613 -0.000008197 0.000001810 0.000009088 0.000011385 0.000018001 0.000000141 -0.000002328 -0.000016997 -0.000012564 0.000004363 -0.000003928 -0.000016043 0.000002894 -0.000005541 -0.000007112 -0.000001010 -0.000010169 0.000004650 0.000015494 0.000015016 -0.000002605 0.000001916 -0.000026061 0.000004982 0.000015132 -0.000004192 -0.000008539 0.000001046 -0.000010119 -0.000005301 0.000001685 0.000007858 -0.000005114 0.000009702 -0.000000529 -0.000006928 -0.000004151 -0.000001608 0.000000591 0.000023975 -0.000012088 0.000000184 0.000007784 -0.000022834 -0.000012578 0.000003629 0.000008720 -0.000007503 0.000015584 -0.000000522 -0.000007908 -0.000005880 -0.000001595 -0.000002238 0.000000363 0.000002533 0.000009815 -0.000003679 0.000002525 0.000011256 234.14339999999987 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266155 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28922.inp" -scrdir="/scratch/" chk=000266155-Freq.chk nprocshared=4 mem=3GB #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 000266155 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 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| 0.000128 0.000035 0.042756 0.014252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.936900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.6923890160 218 508 218 68 68 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 37 37 37 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 0 234.14339999999987 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.635178 0.000000 5.476450 8.698965 0.000000 7.532929 9.460093 2.333808 0.000000 3.806850 3.806483 5.041663 6.154452 0.000000 2.490928 4.610626 4.889601 6.495834 1.473103 0.000000 4.629902 2.492383 6.485703 7.425670 1.472538 2.508450 0.000000 4.651368 4.669265 4.187757 4.912460 1.406396 2.512267 2.515196 0.000000 4.559255 6.023844 2.760517 3.701172 2.468508 2.916173 3.825768 1.427630 0.000000 1.469625 5.669251 4.945737 6.720220 2.525004 1.550672 3.414579 3.333059 3.448547 0.000000 5.670639 1.469621 7.273479 8.090672 2.525001 3.401199 1.550960 3.345360 4.639106 4.641908 0.000000 6.017351 4.608203 5.029654 5.119684 2.476606 3.830918 2.931415 1.432092 2.442806 4.637338 3.484061 0.000000 5.836935 7.046982 2.406828 2.443152 3.761026 4.328833 4.987032 2.472684 1.413474 4.769316 5.691451 2.813949 0.000000 7.024178 5.890025 4.834323 4.293173 3.763856 4.985012 4.340208 2.473794 2.815547 5.678541 4.803000 1.409420 2.427818 0.000000 6.971096 7.007469 3.706651 2.886430 4.285238 5.208086 5.212959 2.878843 2.464261 5.756693 5.777678 2.455830 1.417879 1.408959 0.000000 6.306650 8.448929 1.403841 1.256546 5.001360 5.254744 6.334460 3.846457 2.532891 5.489947 7.054846 4.306822 1.493207 3.782160 2.492681 0.000000 6.389118 10.161383 1.493862 2.750767 6.488156 6.192433 7.944288 5.680367 4.253657 6.101628 8.728425 6.497762 3.784004 6.189674 4.947648 2.458828 0.000000 6.749239 10.933052 2.490622 3.324036 7.165230 6.884901 8.578426 6.369619 4.992657 6.475236 9.556104 7.141582 4.497856 6.792025 5.555963 3.225425 1.531687 0.000000 2.756956 5.306460 4.218474 5.954185 2.127276 1.108290 3.359048 2.698217 2.655242 2.191677 3.973862 4.074623 3.985935 5.037689 5.025105 4.715213 5.455830 6.323160 0.000000 2.680291 4.172346 5.899062 7.533251 2.109711 1.105036 2.560270 3.375309 3.950053 2.163265 3.145645 4.549883 5.352063 5.804362 6.159219 6.296123 7.158132 7.896829 1.771730 0.000000 5.337383 2.769172 6.786495 7.457890 2.128053 3.365412 1.108196 2.700914 4.074105 3.998956 2.193176 2.664013 5.043567 3.994550 5.029783 6.458733 8.260491 8.771631 4.218723 3.584526 0.000000 4.206205 2.670112 7.045876 8.205853 2.109245 2.565149 1.105061 3.374879 4.540127 3.165165 2.161657 3.960432 5.800987 5.358131 6.159308 7.061749 8.452043 9.007439 3.585615 2.311807 1.770559 0.000000 3.772655 6.466583 2.349833 3.965537 2.738286 2.591013 4.204670 2.203323 1.091183 2.914137 5.068618 3.449765 2.148349 3.905669 3.431978 2.709896 3.758433 4.525641 2.104354 3.641029 4.635444 4.713397 0.000000 2.048488 5.381297 5.878098 7.496250 2.795854 2.190597 3.233769 3.755233 4.161378 1.102487 4.589899 4.868741 5.452895 6.000750 6.269843 6.298102 7.056084 7.307854 3.104260 2.502525 3.666413 2.723924 3.824729 0.000000 2.142472 6.320655 4.156622 5.871076 2.803932 2.202881 3.898038 3.139554 2.929722 1.108727 5.211830 4.405921 4.085688 5.234398 5.126645 4.682100 5.291044 5.522592 2.569530 3.094368 4.274493 3.867650 2.378756 1.792452 0.000000 6.325792 2.143578 7.047368 7.589817 2.814065 3.896014 2.204145 3.165488 4.426096 5.219471 1.109195 2.976442 5.265454 4.132688 5.162578 6.655929 8.506752 9.404165 4.260919 3.860487 2.566009 3.093998 5.026762 5.302722 5.617748 0.000000 5.364250 2.048257 7.286332 8.324029 2.784054 3.203503 2.189107 3.751740 4.850268 4.571862 1.102403 4.183173 5.992421 5.470981 6.273019 7.237586 8.680583 9.604524 3.619785 2.693188 3.104443 2.506744 5.083963 4.654926 5.277044 1.792054 0.000000 6.461801 3.824061 6.102335 6.186076 2.734052 4.200377 2.594220 2.199310 3.445523 5.064026 2.946727 1.093809 3.907256 2.156829 3.431447 5.399804 7.578231 8.207196 4.626076 4.712194 2.096175 3.639851 4.377330 5.100351 5.005032 2.420515 3.847124 0.000000 8.040903 6.177793 5.819267 4.967856 4.638015 5.950859 4.963108 3.457080 3.911159 6.661661 5.273385 2.163800 3.425804 1.095704 2.172750 4.663038 7.112390 7.668806 6.060956 6.700513 4.457774 5.999782 5.001370 6.889834 6.242293 4.501234 6.046152 2.460940 0.000000 7.937856 7.998513 4.055409 2.556789 5.378356 6.269107 6.284882 3.971985 3.446957 6.763444 6.800722 3.456818 2.174755 2.195919 1.093377 2.676661 5.059763 5.589665 6.025964 7.231911 6.048316 7.239771 4.316579 7.291023 6.061891 6.117499 7.304297 4.343700 2.536351 0.000000 0.990374 7.191344 4.890015 7.075183 4.124970 2.760260 5.156687 4.770866 4.410177 2.026210 6.098278 6.190353 5.597095 7.073840 6.845386 5.870189 5.675822 6.118684 2.618752 3.081359 5.901119 4.892403 3.469182 2.879454 2.379129 6.634556 5.719942 6.762679 8.134709 7.755461 0.000000 7.200987 0.990322 8.954272 9.513955 4.132319 5.147228 2.762035 4.801187 6.213524 6.107095 2.027946 4.472025 7.116015 5.668127 6.900645 8.571426 10.439795 11.142628 5.883066 4.865252 2.631635 3.065249 6.783080 5.746449 6.641086 2.384677 2.880715 3.533127 5.805365 7.841654 7.782031 0.000000 7.358480 10.634405 2.121279 2.422070 7.090931 6.925937 8.524781 6.155013 4.745662 7.001074 9.186351 6.805557 4.019597 6.311926 4.983835 2.576012 1.104111 2.187946 6.140121 7.881995 8.812621 9.130918 4.428418 7.958920 6.213792 8.842259 9.153533 7.894535 7.142078 4.895563 6.643009 10.883625 0.000000 6.062344 10.274984 2.055735 3.742939 6.631253 6.106461 8.103775 6.015469 4.626664 6.013887 8.835919 6.993285 4.436501 6.858003 5.707529 3.284960 1.102164 2.198086 5.273688 6.974957 8.551614 8.523950 3.922941 7.033699 5.332034 8.694153 8.654014 8.042796 7.835789 5.936879 5.238929 10.650915 1.809615 0.000000 7.537812 11.983009 3.444413 4.126285 8.211144 7.849328 9.637528 7.445062 6.054442 7.406427 10.594536 8.227357 5.544101 7.846545 6.573931 4.200065 2.170857 1.105980 7.236829 8.826306 9.859970 10.040942 5.538824 8.254662 6.484625 10.444555 10.595537 9.298184 8.701683 6.525751 6.844392 12.217542 2.550744 2.538848 0.000000 7.306853 10.988922 2.796774 2.856719 7.285940 7.218765 8.640126 6.344068 5.021373 6.836124 9.642196 6.919336 4.294063 6.398802 5.129380 3.039122 2.180474 1.102613 6.749164 8.282075 8.699752 9.142302 4.779532 7.582761 5.815063 9.418434 9.809849 7.978404 7.176654 5.011651 6.778762 11.102102 2.510453 3.109600 1.788888 0.000000 5.975683 10.605861 2.726893 4.012384 6.801873 6.407169 8.185159 6.168226 4.871228 5.785340 9.275599 7.060048 4.648041 6.893745 5.793634 3.628848 2.185678 1.103868 5.950949 7.398713 8.388985 8.496687 4.283511 6.564013 4.818370 9.246921 9.318719 8.080319 7.822190 5.993792 5.394157 10.834171 3.106772 2.554296 1.790329 1.795653 0.000000 C13H19NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,17,14,15,12,6,7,10,11,9,13,8,16,5,1,2,4,3/E:(6,7)(8,9)(15,16)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1/rA:37OOOO1NCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s1s6;s2s7;s8;s9;s12;s13s14;s3s4s13;s3;s17;s6;s6;s7;s7;s9;s10;s10;s11;s11;s12;s14;s15;s1;s2;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5660651 0.2124221 0.1612078 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= 10731 NPrTT= 54391 LenC2= 9372 LenP2D= 29879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.964988861250 -860.922008146121 0.042980715129 -861.174560271601 -0.252552125480 -861.147252847356 0.027307424245 -861.292608298882 -0.145355451526 -861.319597139352 -0.026988840470 -861.320316341789 -0.000719202437 -861.320813926825 -0.000497585036 -861.320833615988 -0.000019689162 -861.320797106029 0.000036509959 -861.320796405850 0.000000700179 -861.320797526719 -0.000001120869 -861.320797606739 -0.000000080020 -861.320797656904 -0.000000050165 -861.320797664935 -0.000000008031 -861.320797665416 -0.000000000480 -861.320797665447 -0.000000000032 -861.320797665442 0.000000000005 -861.320797665 18 8.571801974426e+02 -4.632977666455e+03 1.603784282331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.96D+02 1.08D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D+02 2.60D+00. 111 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.25D-01 4.56D-02. 111 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.91D-04 1.01D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.63D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.62D-12 8.93D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 5.56D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.799 -1.629 182.680 7.899 13.686 101.660 376.223 -29.610 349.956 21.438 41.549 162.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.700S Sun Mar 4 09:39:27 2018 -18.80192 -18.77197 -18.76994 -18.75501 -14.03303 -10.02536 -9.95883 -9.95646 -9.95457 -9.95250 -9.94574 -9.94410 -9.92485 -9.91238 -9.91206 -9.90916 -9.90229 -9.89411 -1.00110 -0.93798 -0.93589 -0.92414 -0.87941 -0.78053 -0.71438 -0.70609 -0.69603 -0.68157 -0.64479 -0.60537 -0.59107 -0.58141 -0.56158 -0.53116 -0.50299 -0.48638 -0.47260 -0.46292 -0.44959 -0.43976 -0.43735 -0.42161 -0.41961 -0.40447 -0.40210 -0.39120 -0.38733 -0.38145 -0.37731 -0.36790 -0.36070 -0.34722 -0.34644 -0.33600 -0.33397 -0.32559 -0.32122 -0.31037 -0.29279 -0.29030 -0.28642 -0.26521 -0.25327 -0.23512 -0.23352 -0.23231 -0.22585 -0.17347 -0.08220 -0.03129 0.00963 0.01361 0.02643 0.05165 0.06592 0.08161 0.09220 0.09608 0.09916 0.10144 0.10499 0.11286 0.12108 0.12339 0.13288 0.13484 0.13982 0.14647 0.14922 0.15578 0.16008 0.16639 0.16753 0.17112 0.18370 0.18730 0.19297 0.19779 0.20390 0.20862 0.22391 0.23360 0.23802 0.24405 0.25043 0.25550 0.25845 0.26317 0.27178 0.28392 0.28685 0.29597 0.30073 0.30470 0.31222 0.32311 0.33089 0.33464 0.34463 0.34562 0.35701 0.36363 0.36790 0.37122 0.38039 0.38643 0.39969 0.40368 0.41355 0.42057 0.42419 0.43109 0.44193 0.45190 0.46163 0.47433 0.48349 0.49358 0.51062 0.51740 0.54004 0.54882 0.56633 0.61359 0.62187 0.63431 0.64321 0.64744 0.67949 0.69178 0.69764 0.71236 0.73244 0.74902 0.75616 0.78085 0.80180 0.81698 0.83071 0.83905 0.86337 0.87359 0.87923 0.88758 0.89804 0.91372 0.92913 0.94138 0.95716 0.97532 0.98182 0.99791 1.01083 1.02166 1.02566 1.04283 1.05450 1.07978 1.08738 1.08943 1.10703 1.10918 1.12656 1.14135 1.15940 1.17698 1.19004 1.20575 1.22170 1.23946 1.27650 1.30248 1.37590 1.44780 1.48938 1.54874 1.62588 1.63946 1.68739 1.76096 22.28272 22.47717 22.48296 22.48987 22.51149 22.57174 22.58640 22.60815 22.61324 22.62461 22.66576 22.73125 22.78766 31.55159 41.46413 41.46670 41.51863 41.56293 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 O O O O N 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 -0.431719 -0.429932 -0.297550 -0.257157 -0.168368 -0.447441 -0.441462 0.467743 -0.480803 -0.325786 -0.326350 -0.363761 0.250274 -0.229124 -0.395347 0.170030 -0.259461 -0.664522 0.223120 0.246809 0.216476 0.247400 0.264761 0.223232 0.222699 0.216400 0.225790 0.222698 0.225977 0.271039 0.339069 0.337662 0.236339 0.217619 0.217214 0.253348 0.223083 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 O O O O N C C C C C C C C C C C C C -0.092650 -0.092270 -0.297550 -0.257157 -0.168368 0.022489 0.022414 0.467743 -0.216042 0.120144 0.115840 -0.141063 0.250274 -0.003147 -0.124308 0.170030 0.194497 0.029124 0.00000 -8.32331138e-02 1.38323896e-01 -8.48953040e-02 2.25799290e+02 -1.62906974e+00 1.82679780e+02 7.89937432e+00 1.36860864e+01 1.01660083e+02 -9.1542 -2.0286 -0.0002 0.0003 0.0009 4.0297 23.6366 38.6477 43.5898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2897 38.5276 43.5053 51.7572 59.3725 69.6394 90.5192 106.0715 117.9965 125.2181 176.1090 194.3744 211.9286 232.8693 264.5787 286.7614 291.7303 295.9154 313.6634 321.8877 339.2913 360.0929 394.7700 426.4663 438.4868 490.7377 541.7727 566.3378 595.9996 656.5833 680.2621 724.7481 725.9193 794.6639 796.1190 801.3985 806.0011 822.6789 869.2833 874.9849 897.5530 960.6647 962.4145 972.1972 978.1048 987.3475 1010.3647 1023.3972 1029.4881 1036.0066 1054.6679 1073.1591 1095.8387 1103.3041 1127.0247 1155.5129 1180.7518 1188.4791 1224.8967 1235.8133 1279.8169 1280.6636 1292.5407 1296.1046 1301.7697 1316.0186 1344.6174 1352.3253 1357.3166 1378.2136 1379.3623 1382.8499 1391.9810 1393.5522 1446.9040 1457.5605 1463.9891 1468.5863 1476.8793 1483.4462 1485.2037 1490.2473 1503.1766 1582.7177 1606.7079 1628.9697 2979.1338 2982.3319 2985.1058 2988.4023 2992.6984 3028.7139 3048.0450 3054.7361 3085.2503 3086.6481 3086.9935 3092.4757 3117.6055 3134.3051 3160.3682 3176.5620 3189.6902 3566.1726 3566.2916 5.2570 4.1364 6.1852 5.7751 4.0036 4.3544 4.3987 2.4062 2.3477 2.1925 4.3426 3.5391 1.3817 3.3712 2.3898 2.1544 1.6219 1.3348 3.1084 4.2018 4.8799 3.7222 2.8790 3.4125 3.4304 4.8739 4.6923 3.7010 4.3822 5.8472 2.2972 3.6444 3.8016 1.5715 1.2706 1.4225 1.2569 2.2385 3.7277 1.5697 1.4683 3.8006 4.0203 4.6837 1.3548 3.8265 2.7298 4.6282 4.0879 1.5900 3.3511 1.4363 2.1456 1.6665 1.3527 1.6787 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