Gaussian 09 GINC-KIMIK2027 CBGUSER 000180363 EM64L-G09RevD.01 6-Oct-2017 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 178.12319999999994 0 1 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32289.inp" -scrdir="/scratch/" chk=000180363.chk nprocshared=4 mem=7GB #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 000180363 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 16 16 14 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 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 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 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 14 13 14 13 4 5 11 6 8 15 7 9 16 7 17 18 19 20 10 21 22 12 13 12 23 24 25 26 27 28 29 30 31 1.3837 1.4521 1.2131 1.5044 1.5053 1.4909 1.5531 1.5435 1.1154 1.5569 1.5145 1.1194 1.5387 1.1021 1.1008 1.1013 1.1015 1.5348 1.1065 1.1116 1.346 1.4834 1.4959 1.114 1.1111 1.1018 1.0994 1.1029 1.1002 1.0941 1.0952 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 17 5 5 5 6 6 19 4 4 4 10 10 21 5 5 12 8 8 8 12 12 23 3 3 3 25 25 26 9 9 10 1 1 2 1 1 1 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 5 11 11 6 8 15 8 15 15 7 9 16 9 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 13 13 12 23 24 23 24 24 25 26 27 26 27 27 10 28 28 2 9 9 29 30 31 30 31 31 116.2321 104.9748 112.4538 112.0748 106.6665 107.5349 110.6178 113.4218 110.4324 108.1346 107.2461 107.0666 110.6304 111.9972 110.0567 109.7803 105.6117 110.4248 111.7914 110.9972 111.8666 106.2357 105.9294 111.3516 110.371 111.7918 111.2966 106.1834 115.2213 108.8956 108.1213 108.9438 108.8961 106.4052 125.5911 117.4714 116.8936 115.1091 109.7331 108.3368 108.3206 109.553 105.3453 108.8243 115.0152 108.7406 108.6157 106.8534 108.4908 126.7017 119.1594 114.1053 120.2965 111.3824 128.3096 102.6585 110.096 108.9747 112.1397 112.1096 110.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 7 7 16 16 4 4 4 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 5 5 13 13 5 5 12 12 8 8 23 23 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 12 12 2 9 29 30 31 6 8 15 6 8 15 7 9 16 7 9 16 25 26 27 25 26 27 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 5 19 20 5 19 20 5 19 20 12 23 24 12 23 24 12 23 24 10 28 10 28 1 2 1 2 9 28 9 28 9 28 -1.8913 179.2467 171.3048 51.7359 -69.6731 -31.4334 90.5545 -151.5647 90.6721 -147.3399 -29.4591 28.2787 -92.0901 148.3166 -94.073 145.5581 25.9649 63.3671 -58.7225 179.4145 -178.6436 59.2669 -62.5962 22.4672 -97.6032 144.3503 -95.7248 144.2049 26.1584 142.7177 22.6473 -95.3992 -73.8884 163.3929 48.1718 43.7998 -78.9189 165.8599 166.6342 43.9155 -71.3057 -14.261 -136.0022 106.3281 102.9219 -18.8193 -136.489 -134.664 103.5948 -14.075 56.5734 -120.9329 -60.7171 121.7765 176.7116 -0.7948 -4.9183 116.54 -124.9042 114.7755 -123.7662 -5.2105 -126.7529 -5.2946 113.2611 64.4587 -58.0137 -172.5374 -172.8483 64.6792 -49.8445 -57.1839 -179.6564 65.8199 4.8752 -177.3633 -177.6056 0.1559 -6.3705 174.8817 175.9031 -2.8446 -51.0599 131.0816 72.167 -105.6915 -173.4129 8.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6664 LenP2D= 22764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00232 0.00489 0.00561 0.00868 0.01070 0.01187 0.01403 0.01624 0.01913 0.02109 0.02251 0.02966 0.03768 0.04041 0.04165 0.04722 0.04808 0.05014 0.05135 0.05184 0.05537 0.05666 0.05888 0.06061 0.06608 0.06706 0.06995 0.07077 0.07377 0.07712 0.08318 0.08908 0.09110 0.09917 0.10157 0.10179 0.10508 0.12277 0.13217 0.15216 0.15879 0.16000 0.16002 0.16012 0.16039 0.16155 0.16386 0.17117 0.17941 0.21720 0.24476 0.25032 0.25174 0.25433 0.26082 0.27389 0.27410 0.27861 0.29464 0.29824 0.30660 0.31406 0.31898 0.32250 0.32295 0.32469 0.32529 0.32799 0.33078 0.33377 0.33382 0.33462 0.33497 0.33527 0.33597 0.33676 0.33723 0.33855 0.34250 0.34351 0.34507 0.36664 0.40947 0.49508 0.52966 0.89061 RFO step: Lambda=-6.96147922D-08. 1 2 0.00079847 0.00000060 0.00000047 0.00000011 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 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 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 2.66046 2.79559 2.37811 2.82840 2.83406 2.80219 2.96159 2.92867 2.09061 2.99665 2.88937 2.07848 2.94810 2.08813 2.08889 2.08551 2.08597 2.93537 2.09623 2.08909 2.58549 2.82265 2.86205 2.10259 2.09007 2.08748 2.11313 2.08626 2.07748 2.07756 2.08488 2.08466 2.00839 1.83732 1.98114 1.96826 1.83460 1.94081 1.89202 1.98141 1.94206 1.87210 1.85134 1.93945 1.89683 1.96229 1.92841 1.88496 1.82495 1.91564 1.95824 1.93006 1.96190 1.87360 1.83492 1.93582 1.92621 1.95480 1.94232 1.87089 2.03725 1.88734 1.87788 1.87583 1.90248 1.87747 2.16258 2.09421 2.02640 2.03812 1.89823 1.88675 1.89416 1.89612 1.84056 1.90524 2.00194 1.90500 1.88441 1.87926 1.88427 2.20687 2.03157 2.04448 2.11743 1.95638 2.20935 1.83015 1.92614 1.92541 1.94103 1.94071 1.90001 -0.00458 -3.13968 3.13596 1.04414 -1.05617 -0.66911 1.48197 -2.74732 1.49168 -2.64043 -0.58654 0.55917 -1.57851 2.63286 -1.60976 2.53574 0.46393 1.06261 -1.05426 3.11241 -3.13293 1.03338 -1.08313 0.51000 -1.56064 2.64104 -1.61485 2.59770 0.51620 2.55440 0.48377 -1.59773 -1.23014 2.93686 0.91365 0.83438 -1.28181 2.97817 2.98711 0.87092 -1.15228 -0.23138 -2.34764 1.86478 1.89173 -0.22453 -2.29529 -2.28413 1.88279 -0.18797 1.04006 -2.10442 -1.03205 2.10665 3.11900 -0.02548 -0.16590 1.93790 -2.25135 1.89492 -2.28447 -0.19053 -2.29455 -0.19075 1.90319 1.06710 -1.08282 -3.07295 -3.09385 1.03942 -0.95071 -1.06390 3.06937 1.07924 0.02340 3.13946 -3.11541 0.00065 -0.02360 3.12490 3.11532 -0.01937 -0.81931 2.34798 1.33270 -1.78319 -2.95760 0.20970 0.00003 0.00003 0.00007 0.00000 0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00003 0.00011 0.00011 0.00009 0.00006 0.00008 -0.00006 0.00001 -0.00012 -0.00008 -0.00002 0.00015 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00001 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0.00016 -0.00003 0.00011 -0.00007 0.00006 -0.00012 0.00077 0.00112 0.00114 0.00101 0.00137 0.00139 0.00099 0.00135 0.00136 0.00037 0.00053 0.00041 0.00000 0.00016 0.00004 0.00016 0.00032 0.00020 -0.00001 0.00001 0.00017 0.00019 -0.00095 -0.00108 -0.00112 -0.00125 -0.00031 -0.00033 -0.00055 -0.00056 -0.00036 -0.00038 -0.00001 0.00010 -0.00001 0.00003 0.00010 0.00015 -0.00006 0.00006 0.00001 -0.00006 -0.00003 0.00005 0.00010 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00011 -0.00010 -0.00002 0.00002 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00015 0.00002 0.00002 -0.00010 0.00000 0.00009 0.00012 -0.00019 0.00000 0.00000 -0.00005 -0.00012 0.00006 0.00004 0.00000 0.00007 -0.00006 0.00011 -0.00015 0.00004 0.00004 0.00002 0.00006 -0.00011 0.00004 -0.00003 0.00004 -0.00001 0.00011 0.00004 0.00006 0.00002 -0.00017 -0.00008 0.00005 -0.00006 0.00001 -0.00010 0.00007 -0.00010 0.00011 0.00009 -0.00007 -0.00005 -0.00001 0.00003 0.00004 -0.00003 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-0.00057 -0.00080 -0.00083 -0.00071 -0.00094 -0.00097 -0.00061 -0.00083 -0.00087 0.00036 0.00046 0.00043 0.00053 0.00031 0.00040 0.00059 0.00084 0.00086 0.00096 0.00121 0.00123 0.00102 0.00127 0.00129 0.00039 0.00040 0.00038 0.00017 0.00019 0.00017 0.00015 0.00017 0.00015 0.00001 0.00013 -0.00008 0.00004 -0.00168 -0.00177 -0.00159 -0.00168 -0.00050 -0.00061 -0.00062 -0.00073 -0.00041 -0.00053 2.66058 2.79565 2.37821 2.82854 2.83425 2.80240 2.96161 2.92867 2.09062 2.99647 2.88925 2.07850 2.94835 2.08807 2.08886 2.08549 2.08597 2.93541 2.09625 2.08907 2.58551 2.82250 2.86190 2.10256 2.09006 2.08746 2.11308 2.08625 2.07747 2.07755 2.08486 2.08461 2.00847 1.83727 1.98086 1.96798 1.83470 1.94101 1.89203 1.98099 1.94223 1.87207 1.85125 1.93925 1.89692 1.96257 1.92840 1.88490 1.82487 1.91596 1.95795 1.93012 1.96187 1.87363 1.83505 1.93593 1.92600 1.95487 1.94213 1.87097 2.03724 1.88718 1.87808 1.87582 1.90245 1.87748 2.16277 2.09410 2.02631 2.03790 1.89817 1.88672 1.89430 1.89626 1.84061 1.90521 2.00194 1.90502 1.88438 1.87930 1.88428 2.20671 2.03149 2.04472 2.11731 1.95651 2.20935 1.83014 1.92604 1.92543 1.94098 1.94085 1.90000 -0.00459 -3.13977 3.13903 1.04733 -1.05293 -0.66908 1.48166 -2.74755 1.49114 -2.64131 -0.58733 0.55948 -1.57837 2.63315 -1.60890 2.53644 0.46477 1.06286 -1.05395 3.11269 -3.13316 1.03321 -1.08333 0.50958 -1.56123 2.64038 -1.61533 2.59704 0.51547 2.55414 0.48333 -1.59825 -1.23011 2.93703 0.91379 0.83438 -1.28166 2.97828 2.98703 0.87098 -1.15226 -0.23195 -2.34844 1.86395 1.89102 -0.22547 -2.29627 -2.28474 1.88196 -0.18884 1.04042 -2.10396 -1.03162 2.10718 3.11931 -0.02507 -0.16530 1.93874 -2.25049 1.89588 -2.28326 -0.18931 -2.29353 -0.18948 1.90447 1.06748 -1.08241 -3.07256 -3.09368 1.03961 -0.95054 -1.06375 3.06954 1.07939 0.02341 3.13959 -3.11549 0.00069 -0.02528 3.12313 3.11374 -0.02104 -0.81981 2.34737 1.33208 -1.78393 -2.95801 0.20917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.005146 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645230e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 14 13 14 13 4 5 11 6 8 15 7 9 16 7 17 18 19 20 10 21 22 12 13 12 23 24 25 26 27 28 29 30 31 1.4079 1.4794 1.2584 1.4967 1.4997 1.4829 1.5672 1.5498 1.1063 1.5858 1.529 1.0999 1.5601 1.105 1.1054 1.1036 1.1038 1.5533 1.1093 1.1055 1.3682 1.4937 1.5145 1.1126 1.106 1.1046 1.1182 1.104 1.0994 1.0994 1.1033 1.1032 -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 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 13 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 17 5 5 5 6 6 19 4 4 4 10 10 21 5 5 12 8 8 8 12 12 23 3 3 3 25 25 26 9 9 10 1 1 2 1 1 1 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 5 11 11 6 8 15 8 15 15 7 9 16 9 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 12 13 13 12 23 24 23 24 24 25 26 27 26 27 27 10 28 28 2 9 9 29 30 31 30 31 31 115.0722 105.2708 113.511 112.7731 105.1149 111.2001 108.4045 113.5264 111.2719 107.2632 106.0739 111.1221 108.6806 112.431 110.4899 108.0003 104.5617 109.7578 112.1991 110.5844 112.4087 107.3493 105.1329 110.9145 110.3634 112.0019 111.287 107.1939 116.7257 108.1365 107.5946 107.4774 109.0042 107.571 123.9064 119.9893 116.104 116.7758 108.7605 108.1029 108.5274 108.6396 105.4564 109.1624 114.7029 109.1486 107.9685 107.6737 107.9605 126.4441 116.4005 117.1403 121.3201 112.0921 126.5866 104.8599 110.3595 110.3176 111.2131 111.1947 108.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 7 7 16 16 4 4 4 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 5 5 13 13 5 5 12 12 8 8 23 23 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 12 2 9 29 30 31 6 8 15 6 8 15 7 9 16 7 9 16 25 26 27 25 26 27 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 5 19 20 5 19 20 5 19 20 12 23 24 12 23 24 12 23 24 10 28 10 28 1 2 1 2 9 28 9 28 9 -0.2622 -179.8904 179.677 59.8248 -60.5143 -38.3369 84.9105 -157.4101 85.4669 -151.2857 -33.6063 32.0382 -90.4421 150.8519 -92.2325 145.2872 26.5812 60.8832 -60.4048 178.3278 -179.5035 59.2084 -62.0589 29.2206 -89.4181 151.3206 -92.5241 148.8372 29.5759 146.3565 27.7178 -91.5435 -70.4817 168.2694 52.3483 47.8065 -73.4425 170.6365 171.149 49.9001 -66.021 -13.2571 -134.51 106.8441 108.3883 -12.8646 -131.5105 -130.8709 107.8762 -10.7697 59.5913 -120.5741 -59.1323 120.7022 178.7057 -1.4597 -9.5051 111.0334 -128.9928 108.571 -130.8905 -10.9167 -131.4678 -10.9292 109.0445 61.1401 -62.0409 -176.067 -177.2644 59.5545 -54.4716 -60.9571 175.8619 61.8358 1.3405 179.8776 -178.4999 0.0371 -1.3522 179.0434 178.4949 -1.1095 -46.943 134.5295 76.358 -102.1695 -169.4577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253790 0.000000 3.806398 4.604807 0.000000 4.995121 5.499710 1.504429 0.000000 2.691096 3.724008 1.505308 2.387382 0.000000 5.087349 5.811121 2.452702 1.553122 2.471093 0.000000 3.795460 4.775056 2.465663 2.462906 1.556888 1.538663 0.000000 5.390419 5.239028 2.458642 1.543499 3.143947 2.588507 3.358706 0.000000 2.368929 2.429634 2.428542 3.135365 1.514499 3.402164 2.546364 3.150041 0.000000 4.906909 4.347907 3.147486 2.599373 3.123313 3.004303 3.243653 1.534763 2.540891 0.000000 4.375091 5.635210 1.490870 2.489841 2.485050 3.241470 3.286043 3.731624 3.688448 4.614379 0.000000 3.595736 2.855572 3.006495 3.185444 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13233 0.85934 0.94669 0.87996 1.05851 1.12806 1.25771 0.25004 0.30255 0.47718 1.13243 0.85925 0.97096 0.83313 1.20131 1.18093 1.03454 0.31620 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0.50678 0.21006 0.51810 0.24231 0.51685 0.26126 0.51620 0.24659 0.51795 0.24056 0.51581 0.28640 0.50855 0.26373 0.50804 0.27257 0.51259 0.27459 0.51519 0.25576 0.51848 0.28203 0.51410 0.25128 0.51176 0.23608 0.51623 0.25766 0.51216 0.24573 0.51445 0.24724 1.8490 -1.9020 -1.1333 2.8845 -78.8521 -81.1063 -85.0014 8.6222 0.4410 -1.6642 2.8012 0.5470 -3.3481 8.6222 0.4410 -1.6642 -27.9259 9.4837 14.7991 5.5420 -31.4059 4.4640 -5.7484 1.5919 5.4127 1.4624 -2207.2811 -939.7763 -444.1993 87.5865 36.1982 -6.9115 32.7087 13.6310 22.0489 -560.9905 -455.4904 -232.2015 -4.4956 8.0586 -11.7825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325438 0.000000 3.878235 4.750270 0.000000 5.072895 5.584357 1.496724 0.000000 2.787662 3.807733 1.499720 2.381544 0.000000 5.228649 5.932581 2.433028 1.567208 2.498022 0.000000 3.938756 4.845142 2.465912 2.473741 1.585758 1.560070 0.000000 5.466920 5.309822 2.513897 1.549786 3.134182 2.607109 3.336849 0.000000 2.407265 2.460796 2.497919 3.182510 1.528987 3.499468 2.588967 3.195859 0.000000 4.979696 4.363273 3.218742 2.641955 3.121348 3.093734 3.238947 1.553333 2.574416 0.000000 4.430548 5.794972 1.482854 2.491948 2.483879 3.169784 3.266123 3.794543 3.741468 4.678512 0.000000 3.647893 2.854195 3.108418 3.246182 2.558057 3.682684 3.181876 2.612722 1.368184 1.514532 4.551087 0.000000 1.407856 1.258441 3.660862 4.605801 2.617627 4.891347 3.749243 4.618138 1.493682 3.886769 4.633829 2.429284 0.000000 1.479360 2.701935 5.298574 6.537125 4.265298 6.696324 5.358199 6.866841 3.763242 6.290841 5.723898 4.862273 2.436333 0.000000 5.961874 6.569753 2.123595 1.106302 3.319866 2.222178 3.392348 2.154844 4.214474 3.546362 2.552438 4.268869 5.586251 7.404093 0.000000 2.216599 3.885366 2.124984 3.292981 1.099882 3.318901 2.223830 4.185469 2.141708 4.186166 2.508470 3.418568 2.627342 3.610481 4.081231 0.000000 5.836705 6.830606 2.927883 2.201810 3.162843 1.104992 2.206128 3.489982 4.403075 4.175214 3.147435 4.739162 5.712651 7.278100 2.394073 3.736753 0.000000 5.968432 6.364248 3.372153 2.233184 3.346262 1.105392 2.229461 2.704648 4.030564 2.974000 4.236617 3.882477 5.453576 7.417934 2.803772 4.250135 1.780832 0.000000 4.077254 4.583494 3.310319 3.172907 2.232044 2.223014 1.103606 3.602481 2.605578 3.030186 4.300611 2.932293 3.668442 5.408649 4.176615 2.892789 3.013638 2.402815 0.000000 4.141100 5.445376 3.114593 3.296578 2.225157 2.214197 1.103849 4.368075 3.395041 4.341257 3.473398 4.188224 4.294781 5.455196 4.038941 2.362840 2.357500 2.909128 1.776697 0.000000 6.537235 6.314917 3.445986 2.168549 4.107064 2.943886 4.000328 1.109277 4.233097 2.162943 4.564809 3.521996 5.670461 7.946209 2.395025 5.165717 3.692691 2.696604 4.195815 4.983706 0.000000 5.558677 5.284099 2.672604 2.158645 3.540124 3.530031 4.137566 1.105499 3.441436 2.180217 3.855233 2.878512 4.692350 6.876063 2.493152 4.480996 4.318229 3.775390 4.477246 5.138542 1.786908 0.000000 5.301918 4.838330 3.671600 2.908772 3.325619 2.770300 2.906069 2.182316 2.993912 1.112642 5.050401 2.145393 4.306149 6.628737 3.834345 4.376825 3.844609 2.351795 2.448505 3.947539 2.477241 3.091487 0.000000 5.781722 4.769345 4.190274 3.557165 4.179894 4.095667 4.326807 2.168817 3.429903 1.106015 5.642552 2.141926 4.554534 6.990515 4.312705 5.219747 5.153351 3.813506 4.017566 5.425181 2.430120 2.500881 1.765549 0.000000 5.380220 6.569818 2.120014 2.746765 3.431020 3.707018 4.154171 3.932448 4.542893 5.087607 1.104648 5.157364 5.483858 6.635167 2.372944 3.576672 3.593796 4.680253 5.172621 4.434621 4.555126 3.808823 5.554651 5.940579 0.000000 4.857896 6.420021 2.198908 2.833199 2.812527 2.970875 3.092497 4.327678 4.279034 5.165161 1.118218 5.133096 5.194862 6.148336 2.840457 2.730982 2.608242 4.052898 4.193768 2.986859 4.967413 4.615886 5.312202 6.194579 1.797994 0.000000 3.931034 5.525743 2.119351 3.434613 2.744342 4.079891 3.824204 4.578657 3.840330 5.280063 1.103999 4.849408 4.385900 5.057942 3.602994 2.366766 4.109969 5.160145 4.796351 3.917996 5.459900 4.505578 5.724551 6.227517 1.783129 1.797381 0.000000 3.926892 2.434593 4.114361 4.306330 3.524603 4.759250 4.187266 3.486928 2.101930 2.240859 5.526534 1.099356 2.539396 4.889975 5.291339 4.243399 5.826358 4.871401 3.789489 5.145119 4.303263 3.578616 2.849579 2.380005 6.110019 6.164672 5.710809 0.000000 2.057034 3.771528 5.618908 6.931867 4.632047 7.010285 5.657111 7.469865 4.464017 7.036479 5.775056 5.685242 3.320408 1.099399 7.724090 3.769602 7.444443 7.816722 5.834708 5.553125 8.544800 7.505594 7.321855 7.823391 6.703622 6.077728 4.999486 5.845096 0.000000 2.131052 2.674323 5.979221 7.080603 4.785369 7.090525 5.667800 7.297626 4.107067 6.509057 6.547208 5.055424 2.724079 1.103270 8.028361 4.247019 7.734121 7.692933 5.508203 5.765143 8.338059 7.397246 6.736741 7.143428 7.499834 6.906476 5.982264 4.936698 1.817595 0.000000 2.130437 2.686446 5.596080 6.875787 4.774389 7.258474 6.043921 7.068143 4.110622 6.533658 6.038528 5.072235 2.728436 1.103153 7.693545 4.213003 7.885781 7.985675 6.127868 6.264748 8.166316 6.908658 7.028815 7.124117 6.830745 6.623201 5.311231 4.963374 1.817298 1.794742 0.000000 1.1342666 0.4939270 0.4059923 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6641 LenP2D= 22610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.405366319301 -633.503066902817 -0.097700583516 -633.590942601377 -0.087875698561 -632.955939213749 0.635003387628 -633.629671074671 -0.673731860922 -633.691201526658 -0.061530451987 -633.695079101464 -0.003877574806 -633.695277422007 -0.000198320543 -633.695298199645 -0.000020777638 -633.695301719104 -0.000003519459 -633.695361985646 -0.000060266542 -633.695362384290 -0.000000398644 -633.695362295079 0.000000089211 -633.695362622628 -0.000000327549 -633.695362643767 -0.000000021138 -633.695362644654 -0.000000000887 -633.695362644894 -0.000000000241 -633.695362644897 -0.000000000003 -633.695362645 18 6.311111400430e+02 -3.403468193254e+03 1.175983236544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.27441071e-01 -7.48300042e-01 -4.45867331e-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 8 8 7 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 0.010502927 -0.017250999 -0.003974863 -0.040338141 0.054915759 0.013273890 0.007087219 -0.018900470 -0.002903419 0.000873103 0.003880688 0.008863220 -0.001855702 -0.003217308 0.005640535 0.009187122 -0.002359073 -0.002393518 -0.002673386 -0.003822416 -0.009866396 0.009654675 0.001724897 0.006830169 -0.015527445 -0.014546554 0.001365139 0.006917550 0.008748842 -0.003922455 -0.005317028 0.007853520 0.007651581 0.000660713 0.022198236 -0.001323450 0.034142876 -0.030861145 -0.009870704 -0.000546403 -0.004775854 -0.002203468 -0.006983907 0.001066816 0.000383686 0.008013598 0.011455882 0.002804735 0.000705980 -0.002210661 0.000652795 0.001855659 0.002361362 -0.000927198 -0.001332154 0.001482238 -0.000622014 0.000452494 -0.002114060 -0.000458725 0.001634314 0.001508146 -0.002437915 0.000859495 -0.001880712 -0.003713757 0.001186461 0.000808435 0.001348296 -0.001328919 -0.003094056 -0.000649211 0.002120795 -0.000125306 0.000746062 0.003599538 -0.006432983 -0.007325598 -0.001123629 -0.000852856 -0.000461113 -0.004826426 -0.004659188 -0.000213277 -0.006461879 -0.003418774 0.000472695 -0.005380939 0.002226969 -0.001352575 -0.005758562 0.000290627 0.004586852 0.054915759 0.010505805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.705654280002 -633.705713618360 -0.000059338358 -633.705826801856 -0.000113183496 -633.705825103941 0.000001697915 -633.705827513228 -0.000002409287 -633.705827447992 0.000000065236 -633.705827547445 -0.000000099453 -633.705827549660 -0.000000002215 -633.705827549710 -0.000000000050 -633.705827549713 -0.000000000003 -633.705827550 10 6.305448633646e+02 -3.380106090907e+03 1.164640328281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.799224 -18.745870 -13.980291 -10.016772 -9.944648 -9.921628 -9.921602 -9.912064 -9.909907 -9.907068 -9.903749 -9.892734 -9.891916 -9.891778 -0.995993 -0.916415 -0.843984 -0.739387 -0.710094 -0.689351 -0.656300 -0.621651 -0.617710 -0.581316 -0.531768 -0.513791 -0.489148 -0.464341 -0.461227 -0.428589 -0.417163 -0.414869 -0.408232 -0.389396 -0.386143 -0.371601 -0.363593 -0.355582 -0.354111 -0.349856 -0.334777 -0.325436 -0.315219 -0.308362 -0.301593 -0.297451 -0.282636 -0.280179 -0.266125 -0.248628 -0.219087 -0.216232 -0.158175 -0.075234 0.029277 0.047004 0.067426 0.085680 0.097083 0.101847 0.106058 0.109586 0.119470 0.128333 0.131757 0.144575 0.147582 0.150001 0.162199 0.167268 0.171358 0.176466 0.178299 0.180349 0.189854 0.196187 0.197718 0.210518 0.218677 0.229992 0.234219 0.235862 0.251989 0.261848 0.262602 0.270973 0.281572 0.286302 0.292078 0.293718 0.308638 0.310125 0.328048 0.338349 0.344067 0.346760 0.353378 0.366046 0.380298 0.387450 0.393299 0.399564 0.418177 0.423343 0.430652 0.438955 0.459351 0.464388 0.486915 0.498685 0.501085 0.517132 0.535396 0.547108 0.562656 0.576533 0.612648 0.642973 0.658269 0.667583 0.703782 0.723113 0.759149 0.782844 0.809113 0.829523 0.838815 0.851416 0.880885 0.886988 0.904721 0.937567 0.950354 0.983513 0.994197 1.010709 1.019280 1.046962 1.049792 1.058102 1.076493 1.086942 1.093919 1.109993 1.124374 1.131813 1.141072 1.173038 1.196008 1.229686 1.247607 1.284126 1.297555 1.348754 1.381173 1.455361 1.518911 1.581618 1.677543 1.749642 22.355339 22.502612 22.516777 22.571484 22.587765 22.598548 22.642683 22.673646 22.682442 22.717958 22.745774 31.562445 41.519694 41.566021 29.116094 29.117149 22.048918 15.956295 15.958494 15.957071 15.959219 15.953687 15.955300 15.957553 15.957289 15.957489 15.958207 15.957282 2.480530 2.815173 1.624162 1.550623 1.456322 1.465700 1.621934 1.496979 1.473622 1.493215 1.465660 1.668094 1.415681 1.536797 1.087142 1.228355 1.056668 1.234390 1.331909 1.769397 1.257807 1.475601 1.221314 1.081193 1.166976 1.277792 1.300490 1.324446 1.278059 1.579266 1.636390 1.434447 1.547696 1.326864 1.333245 2.284542 1.778097 2.095965 1.789845 1.802639 2.025416 1.900164 1.190963 1.193807 1.147801 1.178836 1.220289 1.163313 1.250071 1.239504 1.176387 1.489952 1.353032 1.273775 1.586965 1.514631 1.453897 1.163837 1.243620 1.322283 1.234774 1.683193 1.484892 1.556022 1.378482 1.287440 1.638409 1.396352 1.280214 1.299440 1.410379 1.318083 1.767710 1.641284 1.424304 1.532844 1.655322 1.508511 1.795425 1.723821 1.425127 2.032633 2.046805 1.746486 2.246525 1.975510 1.996348 2.174277 2.281862 1.932870 2.618396 2.393831 2.142397 2.066217 2.080120 2.050329 1.976135 2.099494 1.713537 2.430321 1.926065 1.878121 2.220833 1.922154 2.197477 2.340475 2.576167 2.183500 2.327086 2.366271 2.530345 2.617500 2.588342 2.745461 2.920153 2.794543 2.928785 2.833124 2.945486 2.980302 3.053577 2.957839 2.898174 2.771835 2.530471 2.809178 2.682395 2.701553 2.642635 2.641744 2.624030 2.659287 2.719303 2.728938 2.903716 2.971379 2.956546 2.813207 2.875054 2.940215 2.955053 2.898512 3.863869 3.516725 5.062641 5.403872 57.412909 57.410041 57.395589 57.399652 57.398802 57.409280 57.395788 57.382108 57.382686 57.391247 57.399396 80.072013 105.848409 105.840700 6.305448633646D+02 PT1902.100S Fri Oct 6 02:33:27 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 O O N 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 -0.292369 -0.225891 -0.099457 -0.066375 -0.315811 -0.520734 -0.508159 -0.432683 0.407261 -0.468886 -0.665795 -0.309209 0.079131 -0.503578 0.219648 0.283157 0.239595 0.221888 0.237210 0.241496 0.197786 0.227725 0.219390 0.212825 0.229046 0.199491 0.234612 0.252161 0.226105 0.242106 0.238314 0.00000 -9.92163 -9.92160 -9.91206 -9.90991 -9.90707 -9.90375 -9.89273 -9.89192 -9.89178 -0.99599 -0.91641 -0.84398 -0.73939 -0.71009 -0.68935 -0.65630 -0.62165 -0.61771 -0.58132 -0.53177 -0.51379 -0.48915 -0.46434 -0.46123 -0.42859 -0.41716 -0.41487 -0.40823 -0.38940 -0.38614 -0.37160 -0.36359 -0.35558 -0.35411 -0.34986 -0.33478 -0.32544 -0.31522 -0.30836 -0.30159 -0.29745 -0.28264 -0.28018 -0.26612 -0.24863 -0.21909 -0.21623 -0.15817 -0.07523 0.02928 0.04700 0.06743 0.08568 0.09708 0.10185 0.10606 0.10959 0.11947 0.12833 0.13176 0.14458 0.14758 0.15000 0.16220 0.16727 0.17136 0.17647 0.17830 0.18035 0.18985 0.19619 0.19772 0.21052 0.21868 0.22999 0.23422 0.23586 0.25199 0.26185 0.26260 0.27097 0.28157 0.28630 0.29208 0.29372 0.30864 0.31013 0.32805 0.33835 0.34407 0.34676 0.35338 0.36605 0.38030 0.38745 0.39330 0.39956 0.41818 0.42334 0.43065 0.43896 0.45935 0.46439 0.48691 0.49869 0.50108 0.51713 0.53540 0.54711 0.56266 0.57653 0.61265 0.64297 0.65827 0.66758 0.70378 0.72311 0.75915 0.78284 0.80911 0.82952 0.83882 0.85142 0.88089 0.88699 0.90472 0.93757 0.95035 0.98351 0.99420 1.01071 1.01928 1.04696 1.04979 1.05810 1.07649 1.08694 1.09392 1.10999 1.12437 1.13181 1.14107 1.17304 1.19601 1.22969 1.24761 1.28413 1.29755 1.34875 1.38117 1.45536 1.51891 1.58162 1.67754 1.74964 22.35534 22.50261 22.51678 22.57148 22.58777 22.59855 22.64268 22.67365 22.68244 22.71796 22.74577 31.56244 41.51969 41.56602 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 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 -18.79922 -18.74587 -13.98029 -10.01677 -9.94465 -9.92163 -9.92160 -9.91206 -9.90991 -9.90707 -9.90375 -9.89273 -9.89192 -9.89178 -0.99599 -0.91641 -0.84398 -0.73939 -0.71009 -0.68935 -0.65630 -0.62165 -0.61771 -0.58132 -0.53177 -0.51379 -0.48915 -0.46434 -0.46123 -0.42859 -0.41716 -0.41487 -0.40823 -0.38940 -0.38614 -0.37160 -0.36359 -0.35558 -0.35411 -0.34986 -0.33478 -0.32544 -0.31522 -0.30836 -0.30159 -0.29745 -0.28264 -0.28018 -0.26612 -0.24863 -0.21909 -0.21623 -0.15817 -0.07523 0.02928 0.04700 0.06743 0.08568 0.09708 0.10185 0.10606 0.10959 0.11947 0.12833 0.13176 0.14458 0.14758 0.15000 0.16220 0.16727 0.17136 0.17647 0.17830 0.18035 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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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13241 0.85928 0.95076 0.89539 1.04324 1.11143 1.25824 0.25583 0.30875 0.47901 1.13252 0.85917 0.97437 0.85541 1.19557 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0.20580 0.52005 0.25949 0.51624 0.20820 0.51660 0.25071 0.51431 0.27113 0.51544 0.25064 0.51630 0.24617 0.51389 0.29334 0.51123 0.26451 0.50779 0.27203 0.51370 0.27270 0.51393 0.25969 0.51168 0.29598 0.51337 0.25008 0.51074 0.23526 0.51355 0.25917 0.50975 0.24965 0.50970 0.24792 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 O O N 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 -0.294350 -0.258402 -0.077523 -0.066963 -0.319819 -0.509004 -0.498686 -0.428724 0.392649 -0.460818 -0.656685 -0.301325 0.095457 -0.500867 0.220465 0.275568 0.232683 0.214559 0.233923 0.237525 0.192765 0.224258 0.220186 0.213600 0.226378 0.192340 0.236551 0.253998 0.227281 0.240602 0.242376 0.00000 7.55231435e-01 -7.09199823e-01 -3.88491869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9196 -1.8026 -0.9874 2.8124 -78.0045 -81.1981 -85.4220 9.2804 0.1114 -1.4882 3.5370 0.3435 -3.8805 9.2804 0.1114 -1.4882 -32.1552 9.0100 14.4037 7.6099 -33.7403 7.4767 -5.4268 2.4126 6.3112 0.0980 -2267.6440 -970.2049 -432.1906 119.8120 30.8546 6.6075 32.8261 19.4778 27.5533 -582.4254 -468.2282 -235.0290 -2.8467 6.7934 -9.5373 0 -633.7058275 6.667E-9 2.718E-5 2.6296833,0.2553507,-2.885034,6.8997801,0.0828451,-1.1064744 C01 [X(C11H17N1O2)] 0.7552314 -0.7091998 -0.3884919 @ -0.000009942 -0.000001119 -0.000007909 -0.000049590 0.000041490 0.000033020 0.000001015 0.000068992 0.000031642 0.000009560 -0.000023843 0.000018198 -0.000056253 -0.000003741 -0.000064672 0.000071010 0.000003762 -0.000015437 -0.000057804 0.000005348 0.000013697 -0.000005355 -0.000020883 -0.000013635 0.000007646 -0.000011157 0.000027947 -0.000066503 -0.000003720 -0.000020868 0.000013469 -0.000067156 -0.000014653 0.000035989 0.000037442 0.000006719 0.000130514 -0.000039245 -0.000025043 -0.000055605 -0.000015981 0.000010107 0.000008028 0.000008012 0.000004949 -0.000006802 -0.000003834 -0.000012484 -0.000009045 0.000015130 -0.000017204 -0.000009667 0.000009992 0.000018406 -0.000000662 0.000003160 0.000006034 0.000002904 0.000003473 0.000007644 0.000008799 -0.000005036 -0.000001917 -0.000000595 0.000011965 -0.000003162 0.000008097 0.000002017 0.000008999 0.000012731 0.000000599 0.000009616 0.000001799 -0.000003014 -0.000012285 -0.000002628 0.000009062 0.000003191 0.000005059 -0.000003637 -0.000007759 -0.000011803 -0.000013208 0.000010478 0.000006066 0.000001820 0.000000960 0.000009909 -0.000004573 0.000011348 0.000009661 -0.000002117 -0.000005926 178.12319999999994 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180363 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-474.inp" -scrdir="/scratch/" chk=000180363-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 000180363 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 16 16 14 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 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 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 2 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 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| 0.000216 0.000066 0.070265 0.016259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.150589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.2150900371 174 404 174 53 53 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 31 31 31 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 0 178.12319999999994 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325438 0.000000 3.878235 4.750270 0.000000 5.072894 5.584357 1.496725 0.000000 2.787662 3.807733 1.499720 2.381543 0.000000 5.228649 5.932581 2.433028 1.567208 2.498022 0.000000 3.938756 4.845142 2.465912 2.473741 1.585758 1.560070 0.000000 5.466920 5.309822 2.513897 1.549785 3.134181 2.607109 3.336848 0.000000 2.407265 2.460796 2.497919 3.182510 1.528988 3.499468 2.588967 3.195859 0.000000 4.979696 4.363273 3.218742 2.641956 3.121348 3.093735 3.238947 1.553334 2.574416 0.000000 4.430547 5.794971 1.482853 2.491948 2.483878 3.169784 3.266123 3.794542 3.741467 4.678512 0.000000 3.647893 2.854195 3.108418 3.246182 2.558057 3.682684 3.181876 2.612722 1.368184 1.514532 4.551086 0.000000 1.407855 1.258442 3.660862 4.605801 2.617628 4.891347 3.749243 4.618138 1.493682 3.886769 4.633829 2.429284 0.000000 1.479361 2.701935 5.298574 6.537125 4.265299 6.696324 5.358199 6.866841 3.763242 6.290841 5.723898 4.862274 2.436333 0.000000 5.961873 6.569753 2.123595 1.106302 3.319866 2.222178 3.392348 2.154843 4.214473 3.546362 2.552438 4.268868 5.586251 7.404093 0.000000 2.216599 3.885366 2.124984 3.292981 1.099882 3.318901 2.223830 4.185469 2.141708 4.186166 2.508469 3.418568 2.627342 3.610481 4.081231 0.000000 5.836704 6.830605 2.927883 2.201810 3.162842 1.104991 2.206128 3.489981 4.403074 4.175213 3.147434 4.739161 5.712650 7.278100 2.394073 3.736752 0.000000 5.968431 6.364248 3.372153 2.233184 3.346261 1.105391 2.229461 2.704648 4.030563 2.974001 4.236616 3.882476 5.453576 7.417934 2.803772 4.250134 1.780832 0.000000 4.077253 4.583494 3.310319 3.172906 2.232044 2.223014 1.103606 3.602481 2.605578 3.030186 4.300611 2.932293 3.668442 5.408649 4.176615 2.892789 3.013638 2.402815 0.000000 4.141099 5.445376 3.114594 3.296578 2.225157 2.214197 1.103849 4.368075 3.395041 4.341257 3.473398 4.188224 4.294781 5.455196 4.038941 2.362840 2.357500 2.909128 1.776697 0.000000 6.537235 6.314917 3.445986 2.168549 4.107063 2.943885 4.000328 1.109277 4.233097 2.162943 4.564809 3.521996 5.670461 7.946209 2.395025 5.165716 3.692690 2.696604 4.195814 4.983705 0.000000 5.558676 5.284099 2.672604 2.158645 3.540123 3.530031 4.137565 1.105499 3.441435 2.180217 3.855233 2.878512 4.692350 6.876062 2.493151 4.480996 4.318228 3.775390 4.477246 5.138542 1.786908 0.000000 5.301918 4.838331 3.671600 2.908772 3.325619 2.770300 2.906069 2.182316 2.993912 1.112641 5.050401 2.145393 4.306149 6.628737 3.834345 4.376826 3.844609 2.351795 2.448506 3.947540 2.477241 3.091486 0.000000 5.781722 4.769345 4.190275 3.557165 4.179894 4.095667 4.326807 2.168818 3.429903 1.106016 5.642551 2.141926 4.554534 6.990515 4.312705 5.219748 5.153351 3.813507 4.017566 5.425181 2.430120 2.500881 1.765549 0.000000 5.380220 6.569818 2.120014 2.746765 3.431020 3.707018 4.154171 3.932447 4.542893 5.087607 1.104649 5.157364 5.483858 6.635167 2.372944 3.576672 3.593796 4.680253 5.172621 4.434622 4.555125 3.808823 5.554651 5.940579 0.000000 4.857895 6.420020 2.198907 2.833198 2.812526 2.970876 3.092497 4.327677 4.279033 5.165161 1.118218 5.133095 5.194862 6.148335 2.840457 2.730981 2.608242 4.052897 4.193768 2.986859 4.967413 4.615885 5.312201 6.194579 1.797995 0.000000 3.931034 5.525742 2.119351 3.434614 2.744342 4.079892 3.824204 4.578657 3.840330 5.280063 1.103999 4.849407 4.385900 5.057941 3.602995 2.366766 4.109968 5.160145 4.796351 3.917997 5.459900 4.505578 5.724551 6.227517 1.783130 1.797381 0.000000 3.926893 2.434593 4.114361 4.306329 3.524604 4.759250 4.187266 3.486928 2.101930 2.240858 5.526534 1.099356 2.539396 4.889975 5.291338 4.243399 5.826358 4.871401 3.789489 5.145119 4.303263 3.578615 2.849579 2.380004 6.110018 6.164671 5.710809 0.000000 2.057035 3.771528 5.618909 6.931867 4.632048 7.010285 5.657112 7.469865 4.464018 7.036479 5.775056 5.685242 3.320408 1.099399 7.724090 3.769603 7.444443 7.816722 5.834708 5.553125 8.544800 7.505594 7.321856 7.823392 6.703623 6.077728 4.999486 5.845096 0.000000 2.131052 2.674323 5.979220 7.080602 4.785369 7.090524 5.667800 7.297625 4.107067 6.509056 6.547207 5.055423 2.724079 1.103270 8.028361 4.247019 7.734120 7.692932 5.508202 5.765142 8.338058 7.397245 6.736741 7.143428 7.499834 6.906475 5.982264 4.936699 1.817595 0.000000 2.130437 2.686445 5.596080 6.875787 4.774389 7.258473 6.043921 7.068143 4.110622 6.533658 6.038527 5.072235 2.728436 1.103152 7.693544 4.213003 7.885780 7.985674 6.127867 6.264748 8.166315 6.908658 7.028815 7.124117 6.830746 6.623201 5.311230 4.963374 1.817298 1.794742 0.000000 C11H17NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,14,10,8,12,6,7,4,9,5,13,3,2,1/CRV:5.3,9.3,11.3,13.1/rA:31OO1NCCCCCC3CCC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s8;s3;s9s10;s1s2s9;s1;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1342667 0.4939270 0.4059923 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= 7021 NPrTT= 35325 LenC2= 6641 LenP2D= 22610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.423351694177 -633.511873516030 -0.088521821853 -633.560399442029 -0.048525926000 -633.126117544980 0.434281897049 -633.669372553260 -0.543255008280 -633.702705363353 -0.033332810093 -633.705778743374 -0.003073380021 -633.705932825454 -0.000154082080 -633.705952599446 -0.000019773992 -633.705956374142 -0.000003774696 -633.705748940876 0.000207433266 -633.705749666010 -0.000000725134 -633.705749575802 0.000000090208 -633.705749732004 -0.000000156202 -633.705749748324 -0.000000016320 -633.705749749801 -0.000000001477 -633.705749750008 -0.000000000207 -633.705749750012 -0.000000000004 -633.705749749998 0.000000000013 -633.705749750 19 6.305452621286e+02 -3.380106714641e+03 1.164640612725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 1.92D+02 7.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 9.81D+01 2.52D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 2.27D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 9.22D-05 1.14D-03. 46 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 6.83D-09 6.21D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 3.97D-13 7.73D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 3.31D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.736 -11.165 132.702 0.158 -2.208 97.489 239.007 -24.941 245.585 -1.814 -9.110 160.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.100S Fri Oct 6 02:40:48 2017 -18.79922 -18.74587 -13.98028 -10.01677 -9.94465 -9.92162 -9.92160 -9.91204 -9.90988 -9.90706 -9.90374 -9.89273 -9.89192 -9.89179 -0.99599 -0.91641 -0.84398 -0.73938 -0.71009 -0.68935 -0.65630 -0.62165 -0.61771 -0.58131 -0.53177 -0.51379 -0.48914 -0.46434 -0.46122 -0.42859 -0.41716 -0.41487 -0.40823 -0.38939 -0.38614 -0.37160 -0.36359 -0.35558 -0.35411 -0.34985 -0.33477 -0.32543 -0.31522 -0.30836 -0.30159 -0.29745 -0.28263 -0.28018 -0.26613 -0.24863 -0.21908 -0.21623 -0.15817 -0.07523 0.02928 0.04701 0.06743 0.08568 0.09709 0.10184 0.10607 0.10958 0.11949 0.12833 0.13176 0.14457 0.14759 0.15000 0.16220 0.16725 0.17136 0.17648 0.17830 0.18035 0.18986 0.19619 0.19772 0.21052 0.21868 0.23000 0.23422 0.23586 0.25199 0.26187 0.26261 0.27099 0.28160 0.28629 0.29209 0.29372 0.30864 0.31014 0.32805 0.33836 0.34410 0.34676 0.35338 0.36609 0.38031 0.38745 0.39328 0.39956 0.41817 0.42335 0.43068 0.43897 0.45933 0.46442 0.48692 0.49868 0.50115 0.51717 0.53542 0.54712 0.56267 0.57656 0.61269 0.64295 0.65824 0.66759 0.70380 0.72311 0.75916 0.78285 0.80912 0.82954 0.83883 0.85143 0.88091 0.88702 0.90474 0.93758 0.95036 0.98354 0.99420 1.01072 1.01931 1.04698 1.04980 1.05813 1.07647 1.08695 1.09393 1.11000 1.12438 1.13180 1.14107 1.17304 1.19602 1.22968 1.24763 1.28413 1.29759 1.34876 1.38117 1.45535 1.51889 1.58161 1.67755 1.74965 22.35535 22.50261 22.51678 22.57150 22.58776 22.59855 22.64269 22.67364 22.68244 22.71796 22.74580 31.56246 41.51970 41.56602 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 O O N 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 -0.294345 -0.258405 -0.077437 -0.067267 -0.319610 -0.508906 -0.498796 -0.428692 0.392779 -0.460785 -0.656739 -0.301362 0.095434 -0.500837 0.220538 0.275493 0.232679 0.214554 0.233899 0.237530 0.192797 0.224271 0.220155 0.213572 0.226401 0.192311 0.236556 0.253968 0.227268 0.240601 0.242374 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 O O N C C C C C C C C C C C -0.294345 -0.258405 -0.077437 0.153271 -0.044117 -0.061672 -0.027367 -0.011625 0.392779 -0.027059 -0.001471 -0.047394 0.095434 0.209406 0.00000 -7.38160288e-01 -6.87388373e-01 4.55355384e-01 1.52735852e+02 -1.11648204e+01 1.32701502e+02 1.57662182e-01 -2.20786116e+00 9.74892535e+01 -20.7140 -11.8165 0.0003 0.0005 0.0006 10.8515 40.7693 62.3344 100.6293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5679 62.2609 100.6129 109.8760 132.7316 152.4691 174.6249 207.0090 231.3781 257.7696 287.7125 301.6339 326.9796 335.9047 370.9743 434.8572 467.6573 524.7878 561.1747 658.8498 696.4358 707.2388 724.8833 760.5772 770.3927 819.9944 844.2372 868.8963 882.5337 894.6621 923.3157 936.4933 985.0067 994.6339 1012.9130 1030.6776 1057.6386 1069.9106 1096.9261 1113.8903 1118.7687 1138.3248 1148.5511 1153.9829 1161.0446 1188.9327 1201.3209 1211.1704 1237.3055 1253.6623 1267.2258 1285.7274 1300.1744 1320.7616 1337.4980 1355.1095 1364.1327 1381.4198 1422.4440 1432.8011 1447.8488 1449.7468 1455.8757 1464.5204 1468.3723 1469.5022 1480.2603 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