Gaussian 09 GINC-KIMIK2029 CBGUSER 000278494 EM64L-G09RevD.01 25-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 240.12809999999985 0 1 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-426.inp" -scrdir="/scratch/" chk=000278494.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 000278494 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 12 32 13 33 14 34 7 7 8 9 10 16 11 19 20 12 21 22 13 23 24 14 15 25 26 27 28 17 16 29 18 18 30 31 1.4324 0.9758 1.433 0.9765 1.367 0.9937 1.2218 1.2202 1.4998 1.4957 1.4956 1.471 1.5074 1.116 1.1163 1.5406 1.1091 1.1139 1.5407 1.1109 1.1115 1.4171 1.3924 1.1076 1.1022 1.1035 1.1063 1.4052 1.409 1.1012 1.4052 1.3913 1.0871 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 8 8 9 4 4 5 6 6 6 11 11 19 6 6 6 12 12 21 6 6 6 13 13 23 8 8 14 1 1 1 9 9 25 2 2 2 10 10 27 3 3 11 11 11 16 7 7 15 14 14 18 16 16 17 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 33 34 9 10 10 5 16 16 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 15 15 9 25 26 25 26 26 10 27 28 27 28 28 11 17 17 16 29 29 15 18 18 18 30 30 17 31 31 110.9519 110.7399 112.4715 111.0559 111.601 111.9365 124.6549 117.4968 117.8482 110.0901 113.0964 108.7567 110.1605 108.2994 106.2536 107.5075 113.8644 110.794 110.7306 108.4982 105.3611 107.9735 113.9898 109.7696 109.8512 109.3522 105.8406 120.2933 121.8404 117.8564 109.3639 103.1379 109.9774 111.7763 112.7753 109.3778 108.9328 110.3789 103.0512 112.1605 112.5418 109.3996 115.5878 121.9246 122.4876 120.011 120.1239 119.8631 119.304 119.3163 121.3797 118.8224 120.8634 120.3142 119.4422 119.687 120.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 34 34 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 4 4 5 5 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 15 15 8 8 14 14 3 3 11 11 11 11 29 29 7 7 15 15 14 14 30 30 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 13 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 9 25 26 10 27 28 11 17 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 15 18 15 18 14 15 14 15 14 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 17 3 17 16 29 16 29 18 30 18 30 7 18 7 18 17 31 17 31 16 31 16 31 68.9138 -172.0196 -55.4441 -73.2947 50.2663 166.9997 179.5622 -0.4412 -160.9102 75.3833 -42.4023 73.4296 -50.2769 -168.0625 91.2762 -31.777 -150.3218 -143.2509 93.6958 -24.849 -153.5438 84.1041 -34.4137 81.2836 -41.0685 -159.5863 179.467 -0.4653 -0.6558 179.412 -143.5386 37.6326 -18.1414 163.0298 97.673 -81.1558 176.6947 63.1267 -60.6002 -58.347 -171.915 64.3582 56.8224 -56.7457 179.5275 178.8961 56.402 -67.4719 -56.245 -178.7391 57.387 59.5013 -62.9928 173.1333 1.1267 -178.8699 -179.9986 0.0048 179.0518 -1.4595 0.1956 179.6843 179.9225 -0.1357 -0.0812 179.8606 179.742 -0.3272 0.252 -179.8172 -179.8212 0.1647 0.248 -179.7662 -0.0444 179.9699 -179.9865 0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8789 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00230 0.00235 0.00423 0.00557 0.00721 0.00783 0.01047 0.01247 0.01481 0.01638 0.01771 0.01945 0.01986 0.02034 0.02084 0.02089 0.02108 0.02136 0.02257 0.04027 0.04570 0.04732 0.04787 0.04882 0.05307 0.05458 0.05657 0.05808 0.06301 0.09036 0.09141 0.09963 0.10340 0.11605 0.11696 0.12615 0.12789 0.13547 0.13732 0.13914 0.15855 0.15999 0.16002 0.16006 0.16049 0.16278 0.18898 0.19483 0.21069 0.22008 0.22069 0.22285 0.22659 0.23196 0.23397 0.24636 0.24855 0.24996 0.25013 0.25232 0.25566 0.28468 0.28578 0.29866 0.31929 0.32005 0.32063 0.32284 0.32480 0.32600 0.32714 0.32847 0.32929 0.33062 0.33291 0.33435 0.33457 0.33920 0.34034 0.34900 0.35151 0.40351 0.40610 0.41528 0.42387 0.44114 0.44890 0.45127 0.47576 0.48896 0.51060 0.52065 0.52168 0.74307 0.94849 RFO step: Lambda=-1.54657761D-06. 1 2 3 0.00244283 0.00000379 0.00000000 0.00000328 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77887 1.87230 2.77873 1.87109 2.64600 1.87020 2.44441 2.44309 2.79173 2.80055 2.80782 2.78967 2.88130 2.10934 2.09305 2.91733 2.11629 2.08611 2.91905 2.10720 2.09256 2.69241 2.65537 2.08021 2.09996 2.09637 2.08337 2.67900 2.66929 2.06493 2.66785 2.65532 2.07328 2.06483 1.90512 1.90531 1.94763 1.97906 1.98549 1.99350 2.16073 2.06038 2.06206 1.97923 1.96247 1.89469 1.89531 1.88758 1.83786 1.95182 1.95021 1.90787 1.91141 1.88352 1.85532 1.95439 1.96120 1.88749 1.89601 1.89666 1.86501 2.09468 2.12922 2.05917 1.94694 1.83336 1.93787 1.91830 1.93465 1.88926 1.94273 1.95135 1.82056 1.92107 1.93622 1.88926 2.02778 2.13371 2.12167 2.09830 2.07738 2.10746 2.07839 2.07803 2.12675 2.09356 2.09709 2.09253 2.06689 2.08895 2.12735 1.09900 -3.10669 -1.06835 -1.23126 0.92522 2.96287 3.12901 -0.01993 -2.63348 1.49099 -0.53522 1.33281 -0.82591 -2.85213 1.46213 -0.68763 -2.73637 -2.50802 1.62540 -0.42334 -2.61027 1.53326 -0.52101 1.36295 -0.77670 -2.83097 3.10373 -0.04360 -0.04256 3.09330 -2.90334 0.25503 -0.70835 2.45003 1.27757 -1.84725 3.13843 1.11220 -0.97559 -0.97316 -2.99940 1.19600 1.03945 -0.98678 -3.07457 -3.05616 1.05340 -1.03718 -0.87986 -3.05350 1.13911 1.14316 -1.03048 -3.12106 0.00499 -3.12931 3.13047 -0.00383 3.13399 0.00230 0.00885 -3.12284 -3.13521 0.00633 -0.00136 3.14018 3.12666 -0.00903 -0.02501 3.12248 -3.13202 0.00795 0.00367 -3.13955 0.00148 -3.13845 -3.14006 0.00319 0.00004 0.00003 0.00006 0.00002 0.00020 0.00004 0.00057 0.00062 0.00004 -0.00003 -0.00008 -0.00002 0.00007 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 -0.00010 -0.00003 0.00003 -0.00007 0.00008 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00008 0.00008 -0.00006 -0.00001 -0.00007 0.00003 0.00004 -0.00008 0.00005 -0.00003 0.00001 0.00007 -0.00001 -0.00008 0.00002 -0.00002 0.00003 0.00005 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00008 -0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00006 0.00006 -0.00008 -0.00001 0.00010 -0.00003 -0.00009 0.00012 0.00001 0.00000 0.00000 -0.00009 0.00006 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00005 -0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00008 0.00010 0.00011 0.00014 0.00002 0.00032 0.00029 0.00030 0.00019 0.00002 0.00002 0.00000 -0.00012 0.00001 -0.00002 0.00002 -0.00003 -0.00007 -0.00001 0.00003 -0.00012 0.00012 0.00001 0.00004 0.00003 0.00003 0.00004 -0.00013 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00019 -0.00009 -0.00018 0.00015 0.00026 0.00020 -0.00010 0.00003 0.00009 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-0.00010 -0.00017 -0.00007 -0.00014 -0.00016 -0.00010 -0.00010 -0.00004 0.00008 0.00006 0.00007 0.00001 0.00034 0.00005 0.00051 0.00061 -0.00020 -0.00034 -0.00026 0.00003 0.00019 -0.00002 -0.00012 -0.00005 -0.00009 0.00001 -0.00021 -0.00003 0.00000 -0.00007 0.00015 0.00002 -0.00002 0.00002 -0.00006 -0.00015 -0.00002 -0.00010 -0.00006 0.00017 0.00001 -0.00009 -0.00019 -0.00019 -0.00038 -0.00011 -0.00074 -0.00039 -0.00018 0.00010 0.00008 -0.00004 0.00028 -0.00032 0.00019 0.00007 -0.00020 -0.00040 0.00003 -0.00059 0.00038 0.00037 0.00026 0.00007 -0.00002 -0.00024 0.00013 -0.00015 0.00021 -0.00007 0.00013 -0.00007 -0.00004 -0.00016 0.00012 0.00005 0.00020 -0.00019 -0.00018 0.00031 -0.00033 -0.00012 0.00040 -0.00007 -0.00011 -0.00009 0.00020 -0.00025 -0.00005 0.00030 -0.00015 -0.00026 0.00041 0.00002 -0.00001 -0.00001 -0.00031 0.00024 0.00007 0.00074 0.00068 0.00042 -0.00343 -0.00349 -0.00362 0.00130 0.00129 0.00092 0.00047 0.00075 0.00234 0.00189 0.00217 0.00061 0.00040 0.00044 -0.00099 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1.87027 2.44524 2.44398 2.79183 2.80039 2.80758 2.78972 2.88149 2.10919 2.09294 2.91725 2.11622 2.08609 2.91877 2.10717 2.09260 2.69222 2.65564 2.08024 2.09998 2.09642 2.08334 2.67889 2.66915 2.06487 2.66782 2.65543 2.07333 2.06471 1.90474 1.90503 1.94707 1.97910 1.98502 1.99331 2.16044 2.06051 2.06222 1.97896 1.96269 1.89419 1.89555 1.88775 1.83804 1.95142 1.95019 1.90725 1.91185 1.88383 1.85567 1.95423 1.96109 1.88733 1.89622 1.89653 1.86537 2.09503 2.12890 2.05913 1.94687 1.83336 1.93797 1.91834 1.93484 1.88897 1.94259 1.95169 1.82041 1.92063 1.93677 1.88912 2.02783 2.13347 2.12186 2.09792 2.07731 2.10792 2.07818 2.07762 2.12737 2.09365 2.09704 2.09249 2.06641 2.08930 2.12748 1.10087 -3.10481 -1.06675 -1.23436 0.92172 2.95929 3.12996 -0.01891 -2.63587 1.48831 -0.53792 1.33112 -0.82788 -2.85412 1.46121 -0.68881 -2.73757 -2.50979 1.62337 -0.42538 -2.61338 1.53007 -0.52448 1.36045 -0.77928 -2.83383 3.10420 -0.04351 -0.04161 3.09387 -2.90358 0.25531 -0.70831 2.45057 1.27801 -1.84629 3.13882 1.11261 -0.97498 -0.97277 -2.99899 1.19661 1.04066 -0.98556 -3.07314 -3.05580 1.05372 -1.03676 -0.87961 -3.05327 1.13943 1.14389 -1.02977 -3.12025 0.00496 -3.12941 3.12995 -0.00442 3.13387 0.00075 0.00923 -3.12389 -3.13488 0.00670 -0.00095 3.14063 3.12628 -0.00902 -0.02394 3.12395 -3.13184 0.00795 0.00346 -3.13993 0.00148 -3.13827 -3.14010 0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000076 0.008612 0.002442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.822142e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 12 32 13 33 14 34 7 7 8 9 10 16 11 19 20 12 21 22 13 23 24 14 15 25 26 27 28 17 16 29 18 18 30 31 1.4705 0.9908 1.4704 0.9901 1.4002 0.9897 1.2935 1.2928 1.4773 1.482 1.4858 1.4762 1.5247 1.1162 1.1076 1.5438 1.1199 1.1039 1.5447 1.1151 1.1073 1.4248 1.4052 1.1008 1.1112 1.1094 1.1025 1.4177 1.4125 1.0927 1.4118 1.4051 1.0971 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 12 13 14 8 8 9 4 4 5 6 6 6 11 11 19 6 6 6 12 12 21 6 6 6 13 13 23 8 8 14 1 1 1 9 9 25 2 2 2 10 10 27 3 3 11 11 11 16 7 7 15 14 14 18 16 16 17 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 32 33 34 9 10 10 5 16 16 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 15 15 9 25 26 25 26 26 10 27 28 27 28 28 11 17 17 16 29 29 15 18 18 18 30 30 17 31 31 109.1551 109.1664 111.5912 113.3916 113.7603 114.2193 123.8007 118.0513 118.1474 113.4014 112.4414 108.5577 108.5934 108.1505 105.3015 111.8312 111.7391 109.3128 109.5155 107.9176 106.3021 111.9782 112.3683 108.1452 108.6335 108.6706 106.8571 120.0162 121.9951 117.9819 111.5516 105.0437 111.0316 109.9103 110.8472 108.2465 111.3101 111.804 104.3104 110.0691 110.9373 108.2464 116.1834 122.2527 121.5626 120.2237 119.025 120.7488 119.0829 119.0626 121.8537 119.9521 120.1547 119.8932 118.4239 119.688 121.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 32 32 32 33 33 33 34 34 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 4 4 5 5 6 6 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 15 15 8 8 14 14 3 3 11 11 11 11 29 29 7 7 15 15 14 14 30 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 12 13 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 9 25 26 10 27 28 11 17 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 15 18 15 18 14 15 14 15 14 15 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 17 3 17 16 29 16 29 18 30 18 30 7 18 7 18 17 31 17 31 16 31 16 62.9682 -178.0002 -61.2117 -70.5462 53.0113 169.76 179.2793 -1.1419 -150.8871 85.4274 -30.6661 76.3641 -47.3213 -163.4148 83.774 -39.3984 -156.7823 -143.6991 93.1285 -24.2554 -149.5575 87.8491 -29.8519 78.0915 -44.5018 -162.2028 177.8306 -2.498 -2.4384 177.233 -166.349 14.6124 -40.5852 140.3762 73.1991 -105.8395 179.819 63.7241 -55.8973 -55.7582 -171.853 68.5255 59.5564 -56.5385 -176.1599 -175.1048 60.3553 -59.4261 -50.4126 -174.9524 65.2662 65.498 -59.0419 -178.8233 0.2859 -179.296 179.3626 -0.2193 179.5644 0.1317 0.5071 -178.9256 -179.6344 0.3626 -0.078 179.919 179.1442 -0.5176 -1.433 178.9052 -179.4518 0.4553 0.2101 -179.8829 0.0848 -179.8201 -179.9122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12809999999985 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.296133 0.000000 7.138174 6.358125 0.000000 8.961141 7.245412 6.267314 0.000000 7.128240 6.051971 6.247239 2.162746 0.000000 3.713198 3.715387 4.087921 6.326582 4.958639 0.000000 7.748182 6.324258 5.596086 1.221836 1.220244 5.164450 0.000000 4.472340 4.847579 2.768804 6.089184 5.114417 1.499823 5.020041 0.000000 2.426616 4.392025 5.117941 7.641371 6.084229 1.495659 6.444785 2.469484 0.000000 4.801368 2.420733 4.328869 6.583916 5.391669 1.495622 5.514070 2.477489 2.478957 0.000000 5.669914 5.086076 2.355860 4.730481 4.126295 2.464744 3.765020 1.507414 3.770282 3.067695 0.000000 1.432375 5.391678 5.970582 7.578308 5.810305 2.448831 6.363208 3.232523 1.540592 3.699913 4.305296 0.000000 5.007155 1.433012 5.726530 6.638174 5.199984 2.456159 5.577705 3.757395 3.139444 1.540691 4.134805 4.007595 0.000000 6.936440 5.911927 1.367025 4.915841 4.919897 3.707657 4.230441 2.536796 4.968601 4.020937 1.417052 5.624245 5.199581 0.000000 5.846913 5.056849 3.624441 3.573785 2.734771 2.888976 2.485568 2.534881 4.221528 3.480505 1.392389 4.418509 4.059695 2.406380 0.000000 7.199480 5.848616 4.125279 2.305705 2.308620 4.257391 1.470978 3.823478 5.623569 4.626977 2.426253 5.775243 5.064789 2.759466 1.409035 0.000000 8.119657 6.618836 2.423843 4.116961 4.722278 4.868382 3.756760 3.844714 6.217409 5.064297 2.474218 6.755585 6.034976 1.405216 2.822791 2.415003 0.000000 8.230010 6.587271 3.673422 2.726811 3.571632 5.085707 2.482438 4.344015 6.488371 5.314945 2.837173 6.815107 5.973148 2.407358 2.453962 1.405197 1.391289 0.000000 5.010790 5.079567 2.307892 6.879584 6.099009 2.192714 5.886529 1.115962 2.899002 2.711833 2.162690 3.953179 4.200016 2.637038 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13229 0.85955 0.94407 0.89081 1.05097 1.09292 1.31853 0.30281 0.30650 0.52545 1.13229 0.85956 0.94343 0.89056 1.09836 1.30109 1.06330 0.31391 0.51655 0.31130 1.13225 0.85948 0.94618 0.88846 1.18566 1.08902 1.20047 0.40010 0.30277 0.41008 1.13259 0.85895 0.98070 0.90520 0.92540 1.27554 1.15196 0.17118 0.41006 0.38238 1.13259 0.85894 0.98146 0.90394 1.20137 1.10607 1.04506 0.33044 0.30927 0.31792 1.15950 0.83078 0.83382 0.79145 0.95481 1.01172 1.01503 0.13938 0.20480 0.19856 1.15949 0.83052 0.90021 0.56040 0.97864 1.01420 0.99364 0.07507 0.21098 0.25028 1.17429 0.81412 0.72723 0.69418 0.85394 0.83789 0.95574 0.07708 0.11370 0.25900 1.17436 0.81415 0.73718 0.62901 0.80715 0.93866 0.88207 0.11690 0.19061 0.08138 1.17437 0.81415 0.73727 0.62860 0.94431 0.87211 0.80895 0.20312 0.06703 0.11652 1.17432 0.81387 0.75336 0.39197 0.91058 0.87934 0.82652 -0.13766 -0.06335 0.07592 1.17443 0.81420 0.75100 0.58326 0.74135 0.97225 0.87196 0.06306 0.27398 0.08969 1.17441 0.81420 0.74926 0.59508 0.97434 0.85930 0.75544 0.26554 0.08728 0.06662 1.17442 0.81380 0.77615 0.35259 0.93881 0.79802 0.81016 0.04152 0.06968 0.13330 1.17435 0.81388 0.75146 0.59125 0.92370 0.89394 0.80781 0.10970 0.22019 0.21328 1.17431 0.81395 0.76171 0.35834 0.92803 0.81995 0.85456 -0.21839 0.02373 0.12162 1.17427 0.81410 0.74389 0.53355 0.90439 0.90003 0.85522 0.02730 0.17668 0.23397 1.17437 0.81402 0.75407 0.56444 0.96373 0.86119 0.79711 0.14754 0.13010 0.16491 0.50867 0.23556 0.50938 0.26205 0.51669 0.28558 0.51041 0.25714 0.51271 0.25999 0.51410 0.27650 0.51332 0.25078 0.52049 0.28741 0.51634 0.26859 0.51696 0.26542 0.49929 0.18262 0.51564 0.24798 0.50573 0.21052 0.49760 0.16960 0.49664 0.16632 0.47787 0.15180 0.6786 -7.5659 -3.5024 8.3648 -119.8330 -104.9187 -111.6447 -1.4016 -12.1953 0.5012 -7.7009 7.2134 0.4874 -1.4016 -12.1953 0.5012 56.2446 -72.9611 -11.8408 36.0838 -112.4931 -40.9317 57.8506 -46.3006 -19.1956 2.8826 -4602.5159 -1527.1211 -1297.5737 182.6157 -5.1622 44.8293 56.3617 -10.6580 -48.1444 -991.6084 -1089.9589 -459.4989 -78.8491 -183.6782 99.3359 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 0 240.12809999999985 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480801 0.000000 6.942558 7.102323 0.000000 9.120526 7.223305 6.387723 0.000000 7.385601 5.442340 6.356468 2.281500 0.000000 3.803928 3.805315 4.252136 6.412765 4.895273 0.000000 7.893684 6.108508 5.660160 1.293527 1.292828 5.155388 0.000000 4.514577 4.932435 2.806060 6.193834 5.162414 1.477318 5.052856 0.000000 2.492692 4.457442 5.191515 7.686671 6.029790 1.481985 6.415313 2.473290 0.000000 4.907554 2.489818 4.850977 6.562149 5.000738 1.485833 5.335829 2.481731 2.492111 0.000000 5.670378 5.302427 2.398134 4.818432 4.179405 2.509281 3.784422 1.524721 3.777498 3.178183 0.000000 1.470513 5.540679 5.775360 7.701302 6.017925 2.506220 6.465485 3.233262 1.543784 3.758369 4.267201 0.000000 5.202928 1.470443 6.216008 6.539864 4.641210 2.512312 5.315585 3.780315 3.196650 1.544693 4.229536 4.149180 0.000000 6.809569 6.456916 1.400204 5.005729 4.998292 3.819291 4.261131 2.555023 4.999609 4.377661 1.424761 5.477170 5.527347 0.000000 5.958991 4.981849 3.679278 3.649999 2.774772 2.878908 2.490307 2.563127 4.204554 3.352945 1.405161 4.489862 3.903822 2.425508 0.000000 7.260440 5.902395 4.184209 2.376643 2.377246 4.285382 1.476228 3.855954 5.612729 4.605885 2.442941 5.799564 5.003087 2.784962 1.412530 0.000000 7.981170 7.201901 2.467584 4.176490 4.796213 4.980547 3.769371 3.869582 6.242320 5.412219 2.480765 6.602747 6.362688 1.417664 2.826296 2.419909 0.000000 8.187773 6.965477 3.739548 2.772336 3.649073 5.177984 2.489396 4.389319 6.508992 5.515933 2.864979 6.749275 6.148678 2.444034 2.468435 1.411767 1.405134 0.000000 5.131869 5.117092 2.509458 6.897774 6.017412 2.165034 5.818834 1.116212 2.983242 2.696656 2.157779 4.017780 4.197895 2.717409 3.372391 4.540718 4.098462 4.853467 0.000000 4.008281 5.853152 2.943009 6.694103 5.716137 2.109682 5.588300 1.107597 2.518592 3.403867 2.145623 2.855021 4.601921 2.923745 3.169699 4.390460 4.233020 4.839338 1.767830 0.000000 2.720709 5.144000 5.013081 8.452088 6.958431 2.163295 7.211206 2.628194 1.119891 3.058381 4.120164 2.189184 4.039811 5.129437 4.850732 6.248785 6.480113 6.966785 2.780008 2.484461 0.000000 2.718792 3.918886 6.126575 8.201828 6.361859 2.120625 6.910619 3.382685 1.103921 2.526324 4.613443 2.156505 2.816914 5.888803 4.870990 6.260305 7.091799 7.259406 3.776266 3.593276 1.779563 0.000000 5.088253 2.660687 5.215035 7.614892 6.102196 2.170749 6.410914 3.010641 2.691285 1.115083 3.963082 4.171904 2.174900 5.009648 4.369345 5.616031 6.141823 6.409239 2.857320 3.844768 2.924171 2.522381 0.000000 5.839643 2.776218 4.332454 5.951091 4.679988 2.111559 4.810788 2.520420 3.404287 1.107337 2.752385 4.586747 2.169660 3.762827 2.928237 3.999202 4.662158 4.769278 2.590517 3.602527 3.863742 3.604164 1.784864 0.000000 2.052920 5.276260 6.339113 7.251752 5.395105 2.793365 6.018643 3.740288 2.180020 3.865450 4.499888 1.100802 3.863018 5.811330 4.372608 5.594362 6.786268 6.702855 4.650365 3.550079 3.099224 2.464854 4.455182 4.685631 0.000000 2.137800 6.222617 5.153879 7.337242 5.907535 2.751527 6.168992 2.965202 2.199813 4.194029 3.831836 1.111249 4.790632 4.886235 4.167202 5.389205 5.972241 6.195694 3.825010 2.292961 2.596484 3.090595 4.701801 4.822851 1.792390 0.000000 5.461987 2.145845 6.232770 5.595780 3.590871 2.778767 4.380219 3.915758 3.648460 2.189246 4.013817 4.277528 1.109352 5.330222 3.337894 4.283301 5.978098 5.546210 4.538581 4.705175 4.616367 3.465409 3.098650 2.501883 3.784544 4.781754 0.000000 4.559716 2.044273 6.872989 7.323349 5.281123 2.781930 6.072197 4.223616 2.928622 2.195139 4.905498 3.739336 1.102473 6.265608 4.628267 5.803701 7.187405 6.997726 4.691810 4.854322 3.819831 2.245731 2.555980 3.095034 3.388828 4.579563 1.792199 0.000000 5.373622 4.332890 4.553391 3.994937 2.456091 2.495942 2.711718 2.763906 3.710793 2.938613 2.158350 3.920147 3.138087 3.417581 1.092716 2.183477 3.918909 3.456853 3.691421 3.360948 4.552834 4.218758 4.036263 2.804337 3.600527 3.812736 2.443451 3.753756 0.000000 8.877674 8.164299 2.726217 4.842340 5.772207 5.954377 4.657349 4.739967 7.171718 6.367926 3.470720 7.543142 7.386473 2.185432 3.923361 3.419514 1.097135 2.171347 4.808178 5.018616 7.302982 8.050462 7.012990 5.578028 7.793528 6.854107 7.041863 8.225374 5.015970 0.000000 9.193345 7.768926 4.649297 2.431721 3.975026 6.234021 2.691753 5.481734 7.569550 6.509506 3.957218 7.756694 7.034874 3.447549 3.449595 2.171405 2.188703 1.092660 5.927988 5.911295 8.053213 8.296936 7.414636 5.723705 7.645600 7.187760 6.356763 7.906846 4.347273 2.529249 0.000000 0.990777 6.947704 6.767070 9.649047 8.037421 4.064420 8.431591 4.549194 2.701572 5.189521 5.826312 2.024889 5.716504 6.835663 6.330702 7.653448 8.084684 8.454580 4.998844 3.926651 2.506164 3.051380 5.223209 6.083782 2.885606 2.415011 6.079399 5.141013 5.880239 8.906410 9.488392 0.000000 7.190260 0.990137 6.901673 6.721773 5.147676 4.128393 5.697896 5.040002 5.032615 2.757544 5.161919 6.125803 2.024495 6.187838 4.779366 5.521612 6.789071 6.500110 5.173031 6.050800 5.691455 4.657286 3.039313 2.635264 5.869455 6.681541 2.376925 2.873842 4.274623 7.708711 7.230464 7.635673 0.000000 7.871124 7.947726 0.989666 6.687289 6.958744 5.234829 6.124278 3.794488 6.175709 5.772537 3.249796 6.727056 7.125989 1.989940 4.410404 4.665180 2.536371 3.931295 3.449271 3.885912 5.959418 7.111407 6.111673 5.172058 7.289505 6.053710 7.112708 7.824174 5.366596 2.370009 4.676625 7.660949 7.675828 0.000000 0.4339420 0.2410880 0.2022035 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= 206 206 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8767 LenP2D= 28339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -912.697962521553 -912.738794703305 -0.040832181751 -910.365840473503 2.372954229802 -912.846378865212 -2.480538391709 -913.051660141513 -0.205281276300 -912.808677584536 0.242982556977 -913.063233925602 -0.254556341065 -913.116258197748 -0.053024272146 -913.120147738669 -0.003889540922 -913.122289801579 -0.002142062910 -913.122311952743 -0.000022151164 -913.122313746922 -0.000001794178 -913.122242750570 0.000070996352 -913.122239684556 0.000003066014 -913.122244305826 -0.000004621269 -913.122244264787 0.000000041039 -913.122244403573 -0.000000138787 -913.122244428149 -0.000000024575 -913.122244430609 -0.000000002460 -913.122244430697 -0.000000000088 -913.122244430688 0.000000000009 -913.122244430694 -0.000000000006 -913.122244431 22 9.098883926126e+02 -4.836291722056e+03 1.663487215326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66965269e-01 -2.97665912e+00 -1.37796236e+00 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 8 8 8 8 8 7 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 -0.023103808 0.008716323 0.014285065 -0.010117034 0.016004921 -0.021739588 -0.007066992 -0.024876144 -0.015024415 0.096805124 0.009530042 -0.005710766 -0.061733748 0.059751245 0.047151673 -0.007260226 -0.017587241 -0.012829246 -0.027498667 -0.056170545 -0.033591892 -0.006902393 0.002623147 0.004777078 0.010198048 0.013849393 0.004692186 0.004479268 0.004428147 0.012692013 0.002078454 -0.005508485 -0.003032739 -0.000538907 0.006806286 -0.004916405 -0.003904479 -0.003655538 -0.000192964 0.001414815 0.007437462 0.005478045 0.000645703 0.013242626 0.009418459 -0.007362449 -0.009616027 -0.005343831 -0.000921191 0.000977420 0.000500825 0.015245191 0.006733543 0.002609425 0.000155894 0.002493700 0.001465269 -0.000971136 0.003229064 -0.003895445 0.001405091 -0.005534756 -0.000722022 0.005711719 -0.001827894 0.003610975 -0.002811604 -0.000545970 0.000914191 -0.000613047 0.001510744 0.003936503 0.004790416 -0.004958627 -0.005329811 0.008169221 -0.002134332 -0.001155446 0.001193199 -0.004277143 0.006532608 0.002868662 -0.004080882 0.004409362 0.002034417 -0.003712276 -0.003526676 0.003389536 -0.004260006 -0.003410827 -0.002515770 0.000675022 0.000673626 -0.004387257 -0.011247239 -0.000399025 0.010081391 -0.000404935 -0.004096366 -0.002957441 0.002388953 0.001770163 0.096805124 0.017011635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.144046907823 -913.144516209574 -0.000469301751 -913.144499926293 0.000016283282 -913.144518479828 -0.000018553535 -913.144521341075 -0.000002861247 -913.144566047636 -0.000044706560 -913.144565165855 0.000000881781 -913.144566222719 -0.000001056864 -913.144566203818 0.000000018901 -913.144566426802 -0.000000222984 -913.144566432840 -0.000000006038 -913.144566432879 -0.000000000039 -913.144566432914 -0.000000000035 -913.144566433 13 9.090133906131e+02 -4.804695550790e+03 1.648201072172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.832807 -18.796519 -18.796294 -18.764202 -18.761637 -14.208159 -14.010251 -10.007755 -9.975215 -9.947751 -9.947272 -9.947045 -9.946745 -9.946516 -9.944526 -9.937496 -9.933626 -9.930922 -1.105510 -1.011596 -0.949734 -0.930201 -0.927518 -0.858881 -0.822160 -0.749571 -0.728652 -0.692432 -0.671827 -0.650235 -0.621151 -0.592402 -0.575608 -0.550182 -0.530971 -0.522475 -0.490350 -0.473296 -0.466141 -0.462779 -0.457594 -0.445401 -0.433148 -0.430213 -0.420340 -0.418002 -0.406551 -0.398213 -0.384691 -0.382298 -0.365312 -0.361672 -0.355234 -0.349501 -0.335205 -0.331354 -0.325723 -0.322233 -0.280000 -0.275738 -0.266908 -0.257290 -0.254329 -0.236618 -0.234755 -0.227244 -0.221975 -0.181959 -0.134647 -0.070591 -0.045091 -0.000758 0.024294 0.033654 0.050703 0.062659 0.071667 0.083941 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57.406616 57.408406 57.410193 57.405946 57.381466 57.389892 57.395771 57.396471 57.395054 57.385862 80.066751 80.071427 105.851771 105.852563 105.851407 105.845843 105.838214 9.090133906131D+02 PT3043.900S 2018-03-25T11:24:03.000+02:00 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 O O O O O N 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 -0.423907 -0.430354 -0.414481 -0.193949 -0.187064 -0.139842 0.026586 -0.507163 -0.371481 -0.366429 0.375134 -0.335171 -0.341474 0.091545 -0.499563 0.362191 -0.363406 -0.371482 0.255779 0.228567 0.197734 0.232444 0.227298 0.209408 0.235902 0.192099 0.215065 0.217615 0.318090 0.236385 0.283747 0.332804 0.337040 0.370330 0.00000 -14.20816 -14.01025 -10.00775 -9.97521 -9.94775 -9.94727 -9.94705 -9.94674 -9.94652 -9.94453 -9.93750 -9.93363 -9.93092 -1.10551 -1.01160 -0.94973 -0.93020 -0.92752 -0.85888 -0.82216 -0.74957 -0.72865 -0.69243 -0.67183 -0.65024 -0.62115 -0.59240 -0.57561 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13238 0.85948 0.94864 0.90778 1.04239 1.11243 1.27560 0.31397 0.32784 0.51214 1.13237 0.85949 0.94826 0.90633 1.11676 1.25752 1.05725 0.34578 0.49797 0.31424 1.13230 0.85945 0.94830 0.89856 1.17405 1.01768 1.26543 0.39034 0.24586 0.48495 1.13276 0.85883 0.99031 0.92929 0.87296 1.33912 1.07536 0.18730 0.44731 0.38244 1.13276 0.85883 0.99073 0.92837 1.16677 1.06475 1.05563 0.34463 0.29935 0.37136 1.15931 0.83101 0.81888 0.75695 0.98163 0.99531 1.05131 0.15409 0.16379 0.22957 1.15966 0.83046 0.89390 0.64924 0.95100 0.99205 0.96562 0.06954 0.17301 0.30013 1.17428 0.81415 0.72846 0.68154 0.85369 0.84091 0.95687 0.07593 0.09748 0.24613 1.17435 0.81419 0.73595 0.62497 0.81004 0.94420 0.87605 0.12336 0.20864 0.06549 1.17436 0.81419 0.73574 0.62882 0.94934 0.85843 0.82108 0.20839 0.05455 0.13410 1.17436 0.81389 0.75405 0.40579 0.90607 0.89407 0.79613 -0.12667 -0.12607 0.16355 1.17445 0.81421 0.74798 0.59365 0.74208 0.96756 0.86344 0.06502 0.25763 0.08703 1.17443 0.81421 0.74639 0.60454 0.97374 0.83332 0.76931 0.25388 0.07772 0.08112 1.17447 0.81384 0.77375 0.38044 0.93429 0.79388 0.79515 0.03278 0.03259 0.17462 1.17435 0.81387 0.75182 0.59627 0.92458 0.93660 0.76098 0.09133 0.23349 0.20000 1.17435 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2.39878090e-01 -3.24186038e+00 -1.27350698e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6097 -8.2400 -3.2369 8.8739 -119.8525 -105.3854 -113.2492 -5.1049 -5.6833 0.4529 -7.0235 7.4436 -0.4202 -5.1049 -5.6833 0.4529 57.0709 -118.7127 -10.5488 43.5912 -121.3116 -36.9789 62.0526 -19.8148 -6.2296 -6.1652 -4585.6982 -1861.8289 -1073.2489 128.8415 95.6905 5.9963 143.4823 123.1516 22.9619 -1052.7492 -1105.0519 -486.5188 -8.4044 -174.7608 97.3346 0 -913.1445664 8.719E-9 1.303E-4 -5.2217773,5.5341522,-0.3123749,-3.7953676,-4.225393,0.3367537 C01 [X(C11H16N2O5)] 0.2398781 -3.2418604 -1.273507 @ -0.000061435 0.000059366 -0.000003759 -0.000074701 -0.000057609 -0.000105486 -0.000147188 -0.000157183 -0.000065843 0.000558945 0.000092334 0.000034983 -0.000351581 0.000498046 0.000126141 -0.000099125 0.000045789 0.000085526 -0.000206074 -0.000611523 -0.000158478 -0.000022527 -0.000090277 -0.000094194 -0.000129604 -0.000041117 0.000023726 0.000026892 0.000027027 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AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278494 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000278494-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 000278494 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000623 0.000132 0.086282 0.029671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.542684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.3365474213 212 496 212 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 34 34 34 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 0 240.12809999999985 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.480801 0.000000 6.942558 7.102324 0.000000 9.120526 7.223306 6.387722 0.000000 7.385601 5.442340 6.356468 2.281501 0.000000 3.803927 3.805316 4.252136 6.412765 4.895273 0.000000 7.893684 6.108508 5.660159 1.293528 1.292827 5.155388 0.000000 4.514577 4.932435 2.806059 6.193834 5.162414 1.477318 5.052855 0.000000 2.492692 4.457442 5.191514 7.686670 6.029790 1.481985 6.415312 2.473290 0.000000 4.907554 2.489818 4.850977 6.562149 5.000738 1.485833 5.335829 2.481730 2.492110 0.000000 5.670377 5.302427 2.398133 4.818432 4.179405 2.509280 3.784422 1.524720 3.777497 3.178183 0.000000 1.470513 5.540679 5.775359 7.701302 6.017925 2.506220 6.465485 3.233262 1.543784 3.758368 4.267200 0.000000 5.202928 1.470442 6.216009 6.539864 4.641210 2.512313 5.315585 3.780315 3.196650 1.544693 4.229536 4.149181 0.000000 6.809568 6.456916 1.400203 5.005729 4.998293 3.819291 4.261131 2.555023 4.999609 4.377660 1.424761 5.477169 5.527348 0.000000 5.958991 4.981849 3.679277 3.649998 2.774772 2.878908 2.490306 2.563128 4.204555 3.352945 1.405162 4.489862 3.903822 2.425508 0.000000 7.260440 5.902395 4.184209 2.376643 2.377246 4.285382 1.476228 3.855953 5.612728 4.605885 2.442941 5.799563 5.003087 2.784962 1.412529 0.000000 7.981169 7.201902 2.467583 4.176490 4.796213 4.980547 3.769371 3.869582 6.242319 5.412219 2.480765 6.602747 6.362689 1.417665 2.826296 2.419909 0.000000 8.187772 6.965478 3.739547 2.772336 3.649074 5.177984 2.489396 4.389319 6.508992 5.515934 2.864979 6.749274 6.148678 2.444034 2.468435 1.411767 1.405134 0.000000 5.131869 5.117093 2.509458 6.897774 6.017412 2.165034 5.818834 1.116212 2.983242 2.696656 2.157779 4.017779 4.197895 2.717409 3.372392 4.540718 4.098462 4.853467 0.000000 4.008280 5.853152 2.943009 6.694103 5.716137 2.109681 5.588299 1.107597 2.518592 3.403867 2.145622 2.855021 4.601921 2.923745 3.169700 4.390459 4.233020 4.839337 1.767830 0.000000 2.720708 5.144000 5.013081 8.452088 6.958430 2.163295 7.211206 2.628194 1.119891 3.058380 4.120163 2.189183 4.039811 5.129437 4.850732 6.248784 6.480113 6.966785 2.780008 2.484461 0.000000 2.718792 3.918886 6.126575 8.201828 6.361860 2.120626 6.910619 3.382685 1.103921 2.526324 4.613443 2.156505 2.816914 5.888803 4.870990 6.260305 7.091799 7.259407 3.776266 3.593276 1.779562 0.000000 5.088253 2.660687 5.215036 7.614893 6.102197 2.170750 6.410914 3.010642 2.691285 1.115084 3.963083 4.171904 2.174900 5.009649 4.369346 5.616031 6.141824 6.409239 2.857321 3.844768 2.924171 2.522382 0.000000 5.839642 2.776219 4.332455 5.951091 4.679988 2.111559 4.810787 2.520420 3.404286 1.107337 2.752385 4.586746 2.169660 3.762827 2.928238 3.999202 4.662158 4.769278 2.590517 3.602527 3.863742 3.604164 1.784864 0.000000 2.052920 5.276260 6.339113 7.251753 5.395106 2.793366 6.018643 3.740289 2.180021 3.865450 4.499888 1.100802 3.863019 5.811330 4.372609 5.594362 6.786269 6.702855 4.650365 3.550079 3.099224 2.464855 4.455183 4.685632 0.000000 2.137800 6.222617 5.153878 7.337242 5.907534 2.751526 6.168992 2.965202 2.199813 4.194029 3.831835 1.111249 4.790632 4.886235 4.167202 5.389204 5.972240 6.195693 3.825010 2.292961 2.596484 3.090595 4.701801 4.822850 1.792390 0.000000 5.461987 2.145845 6.232769 5.595781 3.590872 2.778768 4.380219 3.915757 3.648460 2.189246 4.013818 4.277528 1.109351 5.330222 3.337895 4.283301 5.978098 5.546210 4.538581 4.705175 4.616367 3.465409 3.098650 2.501883 3.784545 4.781754 0.000000 4.559716 2.044273 6.872989 7.323349 5.281123 2.781930 6.072196 4.223615 2.928621 2.195138 4.905497 3.739335 1.102473 6.265608 4.628267 5.803700 7.187404 6.997726 4.691810 4.854321 3.819830 2.245731 2.555980 3.095033 3.388829 4.579563 1.792198 0.000000 5.373621 4.332890 4.553390 3.994937 2.456091 2.495942 2.711718 2.763906 3.710793 2.938613 2.158350 3.920147 3.138088 3.417581 1.092716 2.183476 3.918909 3.456853 3.691421 3.360947 4.552833 4.218758 4.036264 2.804337 3.600528 3.812736 2.443451 3.753755 0.000000 8.877674 8.164299 2.726217 4.842340 5.772207 5.954376 4.657349 4.739967 7.171717 6.367926 3.470720 7.543141 7.386474 2.185432 3.923361 3.419514 1.097134 2.171347 4.808178 5.018616 7.302981 8.050462 7.012990 5.578028 7.793529 6.854107 7.041863 8.225373 5.015969 0.000000 9.193344 7.768926 4.649296 2.431720 3.975025 6.234021 2.691753 5.481734 7.569549 6.509506 3.957218 7.756693 7.034875 3.447549 3.449595 2.171405 2.188703 1.092660 5.927988 5.911294 8.053212 8.296936 7.414636 5.723705 7.645600 7.187760 6.356763 7.906846 4.347273 2.529249 0.000000 0.990776 6.947704 6.767070 9.649047 8.037421 4.064420 8.431590 4.549195 2.701572 5.189521 5.826312 2.024889 5.716504 6.835663 6.330703 7.653447 8.084683 8.454580 4.998844 3.926651 2.506163 3.051380 5.223210 6.083781 2.885605 2.415011 6.079399 5.141013 5.880239 8.906410 9.488392 0.000000 7.190260 0.990137 6.901673 6.721772 5.147675 4.128394 5.697895 5.040002 5.032615 2.757545 5.161920 6.125803 2.024495 6.187838 4.779366 5.521612 6.789072 6.500110 5.173031 6.050800 5.691455 4.657287 3.039313 2.635264 5.869456 6.681541 2.376924 2.873842 4.274624 7.708711 7.230463 7.635673 0.000000 7.871123 7.947726 0.989666 6.687289 6.958744 5.234828 6.124278 3.794488 6.175709 5.772537 3.249796 6.727055 7.125989 1.989941 4.410404 4.665181 2.536371 3.931295 3.449271 3.885912 5.959418 7.111407 6.111674 5.172058 7.289506 6.053710 7.112708 7.824173 5.366596 2.370010 4.676625 7.660949 7.675828 0.000000 C11H16N2O5 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 0 240.12809999999985 AuxInfo=1/0/N:18,17,9,10,12,13,15,8,11,16,14,6,7,1,2,3,4,5/E:(3,4)(5,6)(14,15)(17,18)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,17.1,18.1/rA:34OOOO1O1NNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s8;s1s9;s2s10;s3s11;s11;s7s15;s14;s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s17;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339420 0.2410880 0.2022035 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= 9870 NPrTT= 50512 LenC2= 8767 LenP2D= 28339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.26D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -912.711210704109 -912.760934815486 -0.049724111377 -910.352847335907 2.408087479578 -912.808060988778 -2.455213652871 -912.984207231310 -0.176146242531 -912.771256367338 0.212950863972 -913.085647044509 -0.314390677171 -913.100406145056 -0.014759100547 -913.141896701058 -0.041490556002 -913.144192586285 -0.002295885227 -913.144454143470 -0.000261557186 -913.144474270960 -0.000020127490 -913.144528479248 -0.000054208288 -913.144521471670 0.000007007578 -913.144529672309 -0.000008200639 -913.144529940373 -0.000000268064 -913.144530128880 -0.000000188508 -913.144530162595 -0.000000033714 -913.144530165206 -0.000000002611 -913.144530165453 -0.000000000247 -913.144530165437 0.000000000016 -913.144530165441 -0.000000000004 -913.144530165 22 9.090135756092e+02 -4.804695948991e+03 1.648201295795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 4.89D+02 1.42D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 7.13D+02 8.75D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 1.17D+00 9.55D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 8.67D-04 4.15D-03. 68 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 1.43D-07 3.41D-05. 9 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.20D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 3.22D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.053 8.571 175.461 2.841 25.899 111.946 376.930 15.836 371.255 12.112 90.768 190.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2402.600S 2018-03-25T11:34:17.000+02:00 -18.83281 -18.79653 -18.79630 -18.76420 -18.76163 -14.20816 -14.01023 -10.00776 -9.97521 -9.94775 -9.94727 -9.94704 -9.94674 -9.94651 -9.94452 -9.93749 -9.93362 -9.93092 -1.10551 -1.01159 -0.94974 -0.93020 -0.92751 -0.85887 -0.82216 -0.74957 -0.72865 -0.69243 -0.67182 -0.65024 -0.62115 -0.59240 -0.57561 -0.55018 -0.53097 -0.52247 -0.49035 -0.47330 -0.46614 -0.46278 -0.45759 -0.44540 -0.43315 -0.43021 -0.42034 -0.41800 -0.40655 -0.39821 -0.38469 -0.38229 -0.36531 -0.36167 -0.35523 -0.34950 -0.33520 -0.33135 -0.32572 -0.32223 -0.28000 -0.27574 -0.26691 -0.25729 -0.25433 -0.23662 -0.23476 -0.22724 -0.22197 -0.18195 -0.13465 -0.07059 -0.04509 -0.00076 0.02430 0.03366 0.05071 0.06266 0.07167 0.08394 0.08941 0.09789 0.09806 0.11654 0.11731 0.12368 0.12854 0.13433 0.13684 0.14057 0.14783 0.16200 0.16538 0.16878 0.17322 0.17867 0.19466 0.19563 0.20661 0.21439 0.22093 0.22417 0.23144 0.23708 0.24597 0.25128 0.26599 0.27111 0.29105 0.29482 0.30514 0.30826 0.31404 0.31888 0.33006 0.33600 0.34833 0.34907 0.35928 0.36532 0.37246 0.37420 0.38098 0.38963 0.40277 0.41090 0.41858 0.42672 0.43412 0.44868 0.45324 0.46284 0.46598 0.48016 0.50166 0.53107 0.54048 0.54639 0.56319 0.57239 0.59421 0.61106 0.63276 0.64289 0.64905 0.66455 0.67996 0.68114 0.68965 0.69491 0.70410 0.72411 0.73948 0.74969 0.77759 0.81770 0.82088 0.83043 0.84686 0.85331 0.86845 0.87262 0.88252 0.89881 0.90329 0.93155 0.93893 0.96757 0.97579 0.99048 0.99821 1.02011 1.03174 1.03733 1.07315 1.07971 1.08481 1.10461 1.12255 1.13441 1.16315 1.17304 1.18037 1.22783 1.28319 1.31516 1.35722 1.37195 1.41615 1.43724 1.52183 1.54961 1.62855 1.64777 1.69663 1.75689 22.26461 22.47606 22.50041 22.51415 22.55230 22.58683 22.61433 22.62523 22.66410 22.68006 22.76119 31.34933 31.52848 41.45004 41.46954 41.47816 41.48404 41.56142 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 O O O O O N 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 -0.432643 -0.435985 -0.416897 -0.215665 -0.213177 -0.141689 0.015371 -0.469596 -0.377300 -0.378983 0.344617 -0.312997 -0.328593 0.094070 -0.482890 0.388442 -0.340829 -0.367216 0.240806 0.238102 0.190019 0.233787 0.226613 0.214212 0.235956 0.185565 0.212348 0.217297 0.318972 0.231048 0.288737 0.331885 0.337213 0.369402 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 O N N C C C C C C C C C C C -0.100759 -0.098773 -0.047495 -0.215665 -0.213177 -0.141689 0.015371 0.009313 0.046505 0.061842 0.344617 0.108525 0.101052 0.094070 -0.163918 0.388442 -0.109782 -0.078478 0.00000 4.58887441e-01 -3.12578065e+00 -1.48565187e+00 1.90052914e+02 8.57103427e+00 1.75460706e+02 2.84122598e+00 2.58985709e+01 1.11945940e+02 -10.6165 -5.8520 -4.0137 -0.0005 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