Gaussian 09 GINC-KIMIK2019 CBGUSER 000294555 EM64L-G09RevD.01 17-Apr-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6526.inp" -scrdir="/scratch/" chk=000294555.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 000294555 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 10 12 6 12 6 8 11 8 9 13 18 11 14 15 19 20 21 22 23 24 25 26 27 28 17 29 30 31 32 33 1.368 1.4671 1.2039 1.4122 1.4573 1.4286 1.4136 1.3363 1.4355 1.4032 1.406 1.39 1.4361 1.4957 1.0853 1.3882 1.4962 1.5297 1.12 1.1184 1.0892 1.0823 1.0997 1.0975 1.0998 1.0983 1.099 1.0991 1.5129 1.1047 1.1056 1.0972 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 10 6 3 3 6 4 4 5 8 8 9 5 5 7 7 7 11 3 3 3 15 15 19 6 6 9 3 3 4 7 7 7 23 23 24 9 9 9 26 26 27 1 1 2 1 1 1 17 17 29 16 16 16 31 31 32 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 12 12 12 6 8 8 5 11 11 9 13 13 7 18 18 11 14 14 15 19 20 19 20 20 9 21 21 4 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 17 29 30 29 30 30 31 32 33 32 33 33 118.3333 126.3855 106.8203 126.6686 106.4929 105.2576 133.1163 121.6219 109.8288 130.3383 119.8329 121.1771 119.1372 119.6857 117.7082 120.7653 121.5247 121.0045 119.7233 119.2722 110.5448 110.3654 110.5849 110.1701 108.3489 106.7365 118.6545 119.2406 122.1049 111.5713 121.8832 126.5454 111.2161 112.7912 111.1907 107.0458 107.3005 107.0057 112.4775 111.3373 111.3291 106.9241 106.9043 107.5872 123.9295 107.7327 128.3247 109.9579 108.2702 100.56 112.8395 113.4755 110.94 111.3711 111.7848 111.2992 107.634 107.2225 107.295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 10 10 12 12 5 5 5 12 12 12 5 5 10 10 12 12 6 6 3 3 8 8 3 3 6 6 4 4 5 5 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 11 11 11 3 3 19 19 20 20 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 10 10 10 10 10 10 12 12 12 12 6 6 12 12 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 10 17 29 30 6 8 6 8 15 19 20 15 19 20 4 22 4 22 5 11 3 22 4 11 4 11 7 18 7 18 9 21 9 21 5 18 5 18 11 14 11 14 23 24 25 23 24 25 6 21 6 21 26 27 28 26 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 0.5536 179.3364 -76.424 47.2703 163.6548 177.7218 -3.041 1.5917 -179.1712 -98.7604 23.3736 141.2482 76.6199 -161.2461 -43.3716 -1.755 178.163 -177.8709 2.0471 -0.0588 179.9646 1.1114 -178.8019 -0.9905 178.989 179.6635 -0.357 -178.8809 1.5935 0.2548 -179.2708 -179.8322 0.1101 0.1931 -179.8646 -0.0034 179.5185 -179.9133 -0.3915 -0.1534 179.9243 179.7561 -0.1662 -120.3271 -0.0494 120.1586 59.7615 -179.9607 -59.7527 0.0531 -179.8875 179.9757 0.0351 179.9745 -60.0355 60.0158 0.0509 120.0408 -119.9078 117.1536 -64.1339 -5.095 173.6176 -121.5216 57.191 -171.761 -51.3158 68.6474 67.2517 -172.303 -52.3399 -60.028 60.4173 -179.6196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8045 LenP2D= 26233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.39D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00302 0.00447 0.00563 0.00781 0.00818 0.01240 0.01467 0.01516 0.01728 0.01750 0.01800 0.01898 0.02129 0.02130 0.02134 0.02335 0.03299 0.04055 0.04790 0.05104 0.05397 0.05548 0.05683 0.05845 0.06165 0.07141 0.07155 0.07179 0.07186 0.10105 0.11664 0.13431 0.13685 0.14819 0.15624 0.15913 0.15927 0.15992 0.15999 0.16000 0.16003 0.16010 0.16020 0.16035 0.16182 0.21204 0.21882 0.22553 0.23318 0.24001 0.24245 0.24676 0.24933 0.25002 0.25012 0.25226 0.26500 0.27677 0.30174 0.31165 0.31901 0.31957 0.32804 0.33037 0.33135 0.33358 0.33631 0.33712 0.33743 0.33783 0.33862 0.33900 0.33956 0.34004 0.34345 0.34533 0.34949 0.35445 0.35782 0.36053 0.37034 0.39252 0.39573 0.41559 0.42072 0.44208 0.46476 0.47335 0.48386 0.51103 0.57628 0.89406 RFO step: Lambda=-8.48753001D-07. 1 2 3 0.00211034 0.00000374 0.00000000 0.00000214 0.00000080 0.00000080 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 A58 A59 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 2.63439 2.83530 2.35516 2.66066 2.74493 2.65682 2.68011 2.52849 2.70552 2.66238 2.66818 2.67126 2.72681 2.87068 2.07159 2.66773 2.87226 2.90872 2.08528 2.08973 2.06901 2.05834 2.09209 2.08531 2.09257 2.08433 2.09288 2.09237 2.89229 2.08635 2.08107 2.08941 2.08558 2.08425 2.03380 2.20569 1.85759 2.21854 1.82439 1.83533 2.31721 2.13057 1.92696 2.27076 2.08546 2.10401 2.08530 2.09388 2.06111 2.13055 2.09148 2.10070 2.09318 2.08930 1.97808 1.93389 1.90823 1.89986 1.87608 1.86337 2.08452 2.09080 2.10787 1.98034 2.12076 2.18208 1.94894 1.94286 1.94747 1.88076 1.86048 1.87932 1.93714 1.95061 1.95057 1.87961 1.88007 1.86196 2.17818 1.89809 2.20664 1.93094 1.88963 1.80525 1.94643 1.95974 1.92584 1.91282 1.93731 1.93594 1.88748 1.88522 1.90367 -0.04640 3.07190 -1.49147 0.64634 2.68975 3.10334 -0.05116 0.01485 -3.13965 -1.41530 0.72641 2.77550 1.66241 -2.47907 -0.42998 -0.01729 3.12221 -3.10526 0.03423 -0.00140 -3.14157 0.01150 -3.12791 -0.00869 3.13165 -3.13910 0.00124 -3.12890 0.02326 -0.00201 -3.13303 3.13958 -0.00315 -0.00048 3.13998 0.00205 3.13332 -3.13512 -0.00385 -0.00137 -3.14112 3.13578 -0.00397 -2.12808 -0.02518 2.07487 1.01791 3.12081 -1.06232 0.00055 -3.13989 3.14031 -0.00014 3.12385 -1.06071 1.02465 -0.01591 2.08272 -2.11511 2.76739 -0.39798 0.60697 -2.55840 -1.40517 1.71265 -3.05636 -0.97262 1.14674 1.12253 -3.07691 -0.95756 -1.04926 1.03448 -3.12935 -0.00027 0.00013 0.00009 0.00012 -0.00006 -0.00004 0.00007 0.00007 -0.00004 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00009 0.00006 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00002 0.00000 -0.00003 -0.00006 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00010 -0.00001 0.00009 0.00007 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00003 0.00019 -0.00007 -0.00008 -0.00002 -0.00003 0.00001 -0.00006 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00000 0.00005 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00010 0.00005 -0.00007 -0.00004 -0.00010 -0.00005 -0.00006 -0.00001 0.00007 0.00004 0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00007 0.00002 -0.00004 0.00005 -0.00003 0.00006 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00034 -0.00020 0.00006 0.00005 0.00002 0.00015 -0.00002 0.00004 -0.00009 0.00003 0.00006 0.00003 0.00010 0.00006 0.00004 0.00007 0.00009 0.00004 -0.00009 -0.00006 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00005 0.00003 0.00001 0.00005 0.00002 0.00006 0.00006 0.00000 -0.00015 0.00022 0.00004 -0.00026 0.00018 0.00004 0.00004 -0.00009 -0.00007 0.00000 0.00007 -0.00002 0.00004 -0.00003 0.00010 -0.00006 -0.00003 -0.00009 -0.00002 0.00011 -0.00024 -0.00024 0.00038 -0.00011 -0.00006 0.00031 0.00003 -0.00006 0.00002 -0.00021 -0.00005 0.00025 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00005 0.00001 0.00001 -0.00006 0.00005 -0.00019 0.00016 0.00011 0.00013 0.00027 -0.00006 -0.00022 -0.00021 0.00001 -0.00009 0.00013 -0.00003 0.00008 -0.00011 0.00033 0.00151 -0.00108 -0.00099 -0.00103 0.00078 0.00014 0.00079 0.00015 -0.00277 -0.00327 -0.00281 -0.00277 -0.00327 -0.00280 -0.00025 -0.00014 -0.00025 -0.00015 0.00093 0.00040 -0.00042 -0.00053 -0.00108 -0.00062 -0.00052 -0.00006 0.00083 0.00056 0.00010 -0.00017 0.00058 0.00047 0.00002 -0.00010 -0.00009 0.00018 -0.00025 0.00001 0.00004 0.00004 0.00021 0.00020 -0.00056 -0.00054 -0.00055 -0.00072 -0.00070 -0.00072 -0.00001 0.00011 0.00000 0.00012 -0.00028 -0.00027 -0.00030 -0.00028 -0.00028 -0.00031 -0.00210 -0.00090 -0.00154 -0.00034 -0.00182 -0.00062 0.00081 0.00074 0.00063 0.00060 0.00052 0.00041 0.00109 0.00101 0.00090 -0.00089 0.00058 0.00008 0.00014 -0.00009 -0.00025 0.00014 0.00006 0.00002 -0.00004 0.00004 0.00005 -0.00019 0.00003 -0.00006 -0.00001 -0.00002 -0.00023 0.00021 0.00010 -0.00003 -0.00002 0.00002 -0.00006 -0.00003 -0.00004 -0.00007 0.00000 -0.00031 -0.00007 0.00002 -0.00006 -0.00007 0.00002 0.00026 -0.00029 0.00004 0.00023 0.00003 0.00000 -0.00001 0.00000 -0.00010 0.00017 -0.00007 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 -0.00017 0.00012 0.00004 0.00040 0.00007 -0.00049 0.00003 0.00007 -0.00010 0.00003 0.00017 -0.00020 0.00015 0.00000 -0.00003 -0.00011 -0.00005 0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00011 0.00003 0.00004 0.00018 -0.00021 0.00063 -0.00039 -0.00060 0.00006 0.00007 0.00018 -0.00048 0.00006 0.00020 -0.00001 -0.00016 0.00038 -0.00039 -0.00013 0.00349 0.00370 0.00345 0.00026 -0.00026 0.00062 0.00010 -0.00028 0.00021 -0.00029 -0.00072 -0.00024 -0.00073 0.00010 -0.00062 0.00049 -0.00024 0.00117 0.00077 -0.00078 -0.00003 -0.00112 -0.00077 -0.00067 -0.00032 0.00111 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2.08432 2.09287 2.09240 2.89200 2.08633 2.08111 2.08941 2.08558 2.08427 2.03391 2.20562 1.85766 2.21851 1.82460 1.83538 2.31724 2.13048 1.92680 2.27093 2.08546 2.10397 2.08534 2.09388 2.06124 2.13049 2.09141 2.10065 2.09318 2.08936 1.97766 1.93377 1.90865 1.90015 1.87609 1.86318 2.08458 2.09081 2.10780 1.98017 2.12089 2.18212 1.94912 1.94283 1.94745 1.88067 1.86041 1.87935 1.93716 1.95066 1.95064 1.87960 1.87998 1.86193 2.17828 1.89808 2.20660 1.93168 1.88938 1.80492 1.94642 1.95958 1.92582 1.91236 1.93728 1.93627 1.88745 1.88514 1.90394 -0.04645 3.07328 -1.48906 0.64905 2.69217 3.10438 -0.05128 0.01626 -3.13940 -1.41834 0.72335 2.77241 1.65891 -2.48258 -0.43352 -0.01744 3.12145 -3.10503 0.03385 0.00070 -3.14039 0.01031 -3.12846 -0.01090 3.13026 -3.14030 0.00085 -3.12696 0.02440 -0.00139 -3.13322 3.14054 -0.00243 -0.00051 3.13971 0.00162 3.13367 -3.13569 -0.00363 -0.00134 -3.14090 3.13594 -0.00362 -2.12632 -0.02344 2.07662 1.01954 3.12242 -1.06071 0.00076 -3.13944 3.14033 0.00013 3.12496 -1.05956 1.02583 -0.01462 2.08405 -2.11375 2.76619 -0.39771 0.60599 -2.55791 -1.40609 1.71320 -3.05699 -0.97361 1.14630 1.12171 -3.07809 -0.95818 -1.04993 1.03345 -3.12982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000047 0.008836 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449581e-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 3 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 10 12 6 12 6 8 11 8 9 13 18 11 14 15 19 20 21 22 23 24 25 26 27 28 17 29 30 31 32 33 1.3941 1.5004 1.2463 1.408 1.4526 1.4059 1.4183 1.338 1.4317 1.4089 1.4119 1.4136 1.443 1.5191 1.0962 1.4117 1.5199 1.5392 1.1035 1.1058 1.0949 1.0892 1.1071 1.1035 1.1073 1.103 1.1075 1.1072 1.5305 1.1041 1.1013 1.1057 1.1036 1.1029 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 5 5 10 6 3 3 6 4 4 5 8 8 9 5 5 7 7 7 11 3 3 3 15 15 19 6 6 9 3 3 4 7 7 7 23 23 24 9 9 9 26 26 27 1 1 2 1 1 1 17 17 29 16 16 16 31 31 32 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 12 12 12 6 8 8 5 11 11 9 13 13 7 18 18 11 14 14 15 19 20 19 20 20 9 21 21 4 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 17 29 30 29 30 30 31 32 33 32 33 33 116.528 126.3765 106.432 127.1132 104.5301 105.1569 132.7663 122.0728 110.4068 130.1052 119.4879 120.5506 119.4786 119.9703 118.093 122.0713 119.8329 120.3615 119.9301 119.7083 113.3355 110.8035 109.3336 108.854 107.4912 106.763 119.4341 119.7938 120.7721 113.4653 121.5108 125.0237 111.6659 111.3175 111.5819 107.7599 106.5978 107.6773 110.9899 111.7617 111.7595 107.6937 107.7203 106.6827 124.8008 108.7528 126.4314 110.6346 108.2676 103.4331 111.522 112.2846 110.3426 109.5967 110.9998 110.9213 108.1449 108.015 109.0724 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 16 16 15 15 15 10 10 12 12 5 5 5 12 12 12 5 5 10 10 12 12 6 6 3 3 8 8 3 3 6 6 4 4 5 5 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 11 11 11 3 3 19 19 20 20 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 10 10 10 10 10 10 12 12 12 12 6 6 12 12 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 10 17 29 30 6 8 6 8 15 19 20 15 19 20 4 22 4 22 5 11 3 22 4 11 4 11 7 18 7 18 9 21 9 21 5 18 5 18 11 14 11 14 23 24 25 23 24 25 6 21 6 21 26 27 28 26 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 -2.6583 176.007 -85.4549 37.0324 154.1115 177.8082 -2.9313 0.851 -179.8884 -81.0906 41.6202 159.0246 95.2488 -142.0404 -24.636 -0.9907 178.8893 -177.9185 1.9615 -0.0802 -179.9986 0.6592 -179.2159 -0.4981 179.4303 -179.8575 0.0709 -179.2727 1.3329 -0.1149 -179.5093 179.8848 -0.1802 -0.0273 179.9076 0.1173 179.5258 -179.6292 -0.2208 -0.0784 -179.9728 179.6669 -0.2275 -121.9301 -1.4428 118.8816 58.3219 178.8092 -60.8665 0.0318 -179.9025 179.9264 -0.0079 178.9833 -60.7739 58.7083 -0.9118 119.331 -121.1868 158.5598 -22.8024 34.7767 -146.5855 -80.5102 98.1276 -175.1168 -55.727 65.7032 64.3161 -176.2941 -54.8639 -60.1183 59.2714 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271441 0.000000 3.350209 3.066138 0.000000 5.389547 4.505420 2.286978 0.000000 3.961143 4.150546 1.412166 2.331408 0.000000 5.174159 4.888785 2.263147 1.413557 1.435508 0.000000 5.347822 6.174998 3.768554 4.196385 2.390571 2.802149 0.000000 4.087265 4.945215 2.582958 3.660541 1.403154 2.478245 1.390037 0.000000 6.303085 6.700399 4.165386 3.766981 2.785944 2.403289 1.436106 2.462001 0.000000 2.342285 2.464489 1.457308 3.687673 2.561169 3.686101 4.605459 3.239641 5.317338 0.000000 6.239074 6.160072 3.598554 2.558909 2.458801 1.406015 2.458300 2.870767 1.388178 4.959761 0.000000 4.426716 3.395780 1.428573 1.336309 2.280916 2.203722 4.593850 3.670680 4.560308 2.578971 3.583747 0.000000 6.024436 7.239639 5.061957 5.690941 3.764685 4.297637 1.495729 2.488788 2.535190 5.652252 3.815701 6.025558 0.000000 7.676523 8.134989 5.658968 5.043731 4.281893 3.775227 2.536043 3.819509 1.496155 6.804852 2.489294 5.973706 2.918666 0.000000 1.367996 1.203928 2.455314 4.375653 3.443822 4.465763 5.343538 4.034578 6.057988 1.529744 5.703958 3.272955 6.311888 7.510498 0.000000 1.467081 2.751872 4.641155 6.468316 5.195737 6.297699 6.401389 5.267155 7.328872 3.735678 7.291270 5.551872 6.958885 8.621658 2.434901 0.000000 2.440564 3.150679 5.528200 7.409243 6.327801 7.428998 7.740210 6.517777 8.669572 4.395455 8.539869 6.328787 8.322676 10.014340 3.098297 1.512891 0.000000 3.539614 4.852926 2.925288 4.499813 2.169041 3.463098 2.165125 1.085324 3.454584 3.068340 3.956049 4.237950 2.712733 4.699858 3.788384 4.725403 5.928775 0.000000 2.348435 3.325635 2.124654 4.390694 2.722419 4.065030 4.283979 2.906155 5.242014 1.119995 5.164850 3.461945 5.100557 6.675525 2.185413 3.811797 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.13236 0.85930 0.95192 0.87252 1.16517 1.08922 1.18484 0.37401 0.22992 0.39267 1.13245 0.85921 0.97523 0.83021 1.11652 1.19878 1.09700 0.34569 0.33126 0.30520 1.15920 0.83101 0.82408 0.71838 0.98023 0.98233 1.11924 0.13073 0.09828 0.36036 1.15980 0.83028 0.88775 0.76389 0.94224 1.05458 0.91133 0.01483 0.22877 0.27548 1.17431 0.81393 0.76031 0.30889 0.82065 0.93641 0.84770 -0.04296 -0.09162 0.15427 1.17432 0.81393 0.76102 0.40178 0.92595 0.83523 0.84491 0.00564 0.06988 0.19500 1.17436 0.81391 0.75497 0.38623 0.89810 0.89760 0.80160 -0.13710 -0.13082 0.12608 1.17428 0.81401 0.74556 0.52282 0.91967 0.90578 0.83325 0.19896 0.20139 0.26508 1.17434 0.81395 0.75388 0.37741 0.88355 0.91411 0.80595 -0.10215 -0.14788 0.13159 1.17423 0.81421 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-5.4017 1.3284 17.8600 -11.5566 6.9751 40.1922 -15.3533 2.7510 -2.1584 4.5173 -16.1765 -4818.9432 -1523.4224 -351.3365 237.8394 -63.9033 30.5146 -15.6832 -61.5349 8.6934 -1104.9816 -910.5083 -303.2257 -33.0861 -19.2830 28.0807 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340900 0.000000 3.656056 2.910000 0.000000 5.827271 4.441058 2.294573 0.000000 4.407191 3.601909 1.407960 2.340345 0.000000 5.664620 4.453151 2.255264 1.418253 1.431699 0.000000 5.871223 5.306458 3.792806 4.235860 2.420483 2.834955 0.000000 4.534558 4.138594 2.580907 3.676678 1.408870 2.485316 1.413570 0.000000 6.876048 5.925717 4.187689 3.804207 2.810472 2.438345 1.442965 2.480709 0.000000 2.385852 2.490164 1.452554 3.689839 2.553069 3.673813 4.620343 3.229414 5.331323 0.000000 6.786718 5.564107 3.594707 2.566125 2.456306 1.411941 2.476754 2.875033 1.411703 4.950510 0.000000 4.733876 3.554961 1.405928 1.338019 2.253640 2.180352 4.599404 3.648018 4.569129 2.559497 3.568710 0.000000 6.522564 6.271728 5.105430 5.753460 3.815615 4.353967 1.519098 2.533624 2.565120 5.683671 3.862755 6.051079 0.000000 8.297442 7.324138 5.704528 5.098439 4.330349 3.830736 2.565332 3.866460 1.519935 6.843401 2.535716 6.004953 2.960198 0.000000 1.394057 1.246296 2.500083 4.523003 3.343753 4.457006 5.116151 3.783079 5.913637 1.539228 5.640360 3.466396 6.025383 7.374148 0.000000 1.500378 2.794274 4.935383 6.957819 5.596458 6.794089 6.854232 5.626871 7.873134 3.791923 7.844225 5.914422 7.363695 9.222173 2.462296 0.000000 2.492426 3.376535 5.660095 7.533766 6.564177 7.635157 8.116071 6.837948 9.016672 4.486321 8.801650 6.386369 8.761274 10.414514 3.226836 1.530534 0.000000 3.905793 4.031031 2.948911 4.536843 2.196996 3.486769 2.177543 1.096238 3.472862 3.081656 3.971188 4.238888 2.731841 4.741597 3.471421 4.966800 6.283075 0.000000 2.462281 3.285166 2.113326 4.361453 2.789373 4.083568 4.437646 3.046174 5.355169 1.103483 5.212067 3.375781 5.298936 6.820272 2.164410 3.945706 4.836767 2.624847 0.000000 2.788759 3.039410 2.096753 3.998007 3.409554 4.314082 5.608412 4.242368 6.210837 1.105838 5.671427 2.707736 6.716514 7.728515 2.148322 4.145391 4.494046 4.131065 1.773257 0.000000 7.750216 6.365574 4.428764 2.872747 3.450137 2.174528 3.474805 3.969887 2.184771 5.845411 1.094873 4.100510 4.747963 2.751412 6.540286 8.786292 9.666099 5.066052 6.187679 6.468801 0.000000 4.881600 3.749567 2.182619 2.156286 3.290468 3.241456 5.672247 4.653431 5.651633 2.861140 4.600911 1.089227 7.104811 7.072180 3.676829 6.005277 6.216830 5.129395 3.785388 2.593341 5.026257 0.000000 7.401293 7.249715 5.783704 6.268720 4.479125 4.871120 2.185201 3.285510 2.878497 6.412234 4.216956 6.658934 1.107088 2.900934 6.924903 8.322828 9.716911 3.523250 5.946042 7.385330 4.983958 7.720188 0.000000 5.957564 6.062547 5.142132 6.203611 4.027993 4.872362 2.178112 2.623859 3.487717 5.435700 4.653810 6.271763 1.103498 4.054418 5.683135 6.747287 8.201868 2.354156 4.903822 6.477682 5.627262 7.266623 1.785676 0.000000 7.034844 6.576663 5.765589 6.260742 4.462321 4.865270 2.184344 3.267058 2.894385 6.375502 4.224460 6.642302 1.107340 2.937760 6.512086 7.704230 9.111113 3.491806 6.097767 7.443796 4.996943 7.698903 1.775450 1.784940 0.000000 8.998419 7.829450 6.133304 5.105903 4.842751 4.031062 3.484618 4.653983 2.174348 7.395579 2.622068 6.187761 4.053221 1.102979 7.967157 9.936797 11.043327 5.620100 7.486583 8.202830 2.372208 7.204468 3.969030 5.140499 3.995737 0.000000 8.754141 8.029977 6.224505 5.768397 4.848795 4.484967 2.896700 4.231535 2.187454 7.286854 3.273337 6.614065 2.938777 1.107505 7.934691 9.744295 10.990454 4.993153 7.112342 8.157011 3.517383 7.683679 2.466207 3.996372 3.082547 1.784842 0.000000 8.466488 7.448978 6.228223 5.779728 4.847055 4.491945 2.882679 4.221543 2.187219 7.276183 3.283866 6.620636 2.907433 1.107234 7.598155 9.240624 10.481645 4.975738 7.258376 8.234653 3.535002 7.688557 2.999278 3.976273 2.471581 1.784925 1.776678 0.000000 2.123332 2.471001 4.951040 6.789850 5.430088 6.543749 6.509809 5.406138 7.473036 4.062843 7.485469 5.891879 6.993186 8.751144 2.581366 1.104051 2.191184 4.834598 4.326939 4.596788 8.398785 6.086771 8.018853 6.449320 7.190131 9.448946 9.350190 8.666950 0.000000 2.057082 3.777234 5.628101 7.757716 6.173889 7.466510 7.174390 5.992036 8.323182 4.422322 8.446923 6.731588 7.483945 9.621320 3.281126 1.101255 2.198548 5.174683 4.313401 4.808807 9.441846 6.884556 8.401092 6.733668 7.838102 10.418395 10.052182 9.603444 1.810255 0.000000 3.446237 4.188252 6.671053 8.492624 7.499523 8.559797 8.910907 7.692747 9.832177 5.541408 9.672032 7.390461 9.462050 11.180882 4.203956 2.167996 1.105671 7.105627 5.865048 5.594410 10.531039 7.229357 10.449802 8.869321 9.723679 11.825056 11.779685 11.162640 2.555783 2.538384 0.000000 2.725752 4.051928 5.906045 7.861233 6.920340 8.027164 8.571248 7.228973 9.500765 4.599478 9.257320 6.626177 9.228959 10.939664 3.623685 2.184316 1.103643 6.630738 4.841151 4.401405 10.133816 6.364758 10.119176 8.626795 9.685159 11.577257 11.447136 11.089649 3.108443 2.553367 1.789013 0.000000 2.803626 2.916267 5.315810 6.962013 6.304924 7.220316 8.044663 6.777277 8.792820 4.306479 8.426005 5.830934 8.846647 10.205773 3.049929 2.182795 1.102940 6.388369 4.893821 4.232229 9.208961 5.560470 9.816952 8.412970 9.174481 10.740166 10.858168 10.305661 2.514846 3.111923 1.786974 1.797222 0.000000 0.8826635 0.2369246 0.2001248 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7976 LenP2D= 25938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.590059801043 -763.534839430107 0.055220370937 -763.826644259799 -0.291804829692 -763.781828712915 0.044815546883 -763.924168483467 -0.142339770552 -763.946060749121 -0.021892265654 -763.946973049532 -0.000912300411 -763.947197282212 -0.000224232680 -763.947215789537 -0.000018507325 -763.947217683769 -0.000001894233 -763.947207043320 0.000010640450 -763.947207337980 -0.000000294660 -763.947207255882 0.000000082098 -763.947207372278 -0.000000116395 -763.947207379326 -0.000000007048 -763.947207379572 -0.000000000246 -763.947207379640 -0.000000000068 -763.947207379618 0.000000000022 -763.947207380 18 7.608712924241e+02 -4.115942983707e+03 1.423414290912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00036951e+00 1.74568276e+00 6.84099861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008946854 0.015489899 0.010232237 0.024230946 -0.053113783 -0.040764513 -0.004380608 -0.009690567 -0.002175838 -0.002223673 -0.008531923 -0.004023241 0.001755376 -0.011734872 -0.001242295 0.013595971 -0.003049593 0.004623321 -0.006498492 0.001528522 -0.002072169 0.013056784 -0.009336951 0.003319604 -0.001762653 0.006910379 0.001009363 -0.000294964 -0.001068119 0.013258108 0.006694552 -0.014314797 -0.000739080 -0.008008379 0.021823813 0.004705343 -0.002764823 0.008870783 0.000744510 -0.008519241 0.002639242 -0.002989875 -0.023956736 0.038670658 0.041586939 -0.002927432 0.009782526 -0.004809894 0.010363388 -0.005642017 0.000651496 0.002985088 0.006434284 0.002536280 0.001446449 -0.009606653 -0.008002469 -0.003779240 0.002630409 -0.006247557 -0.003095426 -0.001263006 -0.001583503 0.002539864 -0.003026566 0.000370306 -0.004817258 0.001780116 0.001631110 0.004006045 0.000351042 0.001782513 -0.002738689 0.002955368 -0.003582023 -0.000139164 -0.003671319 -0.000900856 -0.003320110 0.003856885 0.003011842 -0.001044972 0.005176681 -0.002650092 0.002412726 0.001166542 -0.001117514 0.005549319 -0.001382821 -0.005303312 0.002507441 0.003205305 -0.003753076 -0.001046433 0.003751532 0.003860323 -0.000878802 -0.001590999 -0.001365986 0.053113783 0.011131164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.956345683978 -763.957717536272 -0.001371852294 -763.957709306535 0.000008229737 -763.957723582884 -0.000014276349 -763.957729766260 -0.000006183376 -763.957832014399 -0.000102248138 -763.957832413493 -0.000000399095 -763.957832307474 0.000000106019 -763.957832450092 -0.000000142617 -763.957832455540 -0.000000005448 -763.957832456114 -0.000000000575 -763.957832456194 -0.000000000080 -763.957832456209 -0.000000000015 -763.957832456222 -0.000000000013 -763.957832456 14 7.602990549110e+02 -4.092090127547e+03 1.411876455664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.821053 -18.777674 -14.058656 -13.982979 -10.044904 -9.974029 -9.969246 -9.955392 -9.936214 -9.918027 -9.910458 -9.905426 -9.905318 -9.904629 -9.894030 -9.890150 -9.885868 -1.022919 -0.948383 -0.934846 -0.821951 -0.770631 -0.725100 -0.701022 -0.687340 -0.677731 -0.623672 -0.616135 -0.602004 -0.547360 -0.537843 -0.525472 -0.506524 -0.479641 -0.473289 -0.449939 -0.431683 -0.425645 -0.415565 -0.407268 -0.396106 -0.394309 -0.383886 -0.381823 -0.370920 -0.363424 -0.360568 -0.348690 -0.346384 -0.337659 -0.336251 -0.333160 -0.309025 -0.306687 -0.299625 -0.281026 -0.272250 -0.261357 -0.243673 -0.211124 -0.194037 -0.192554 -0.062569 -0.044455 -0.011692 0.012633 0.034779 0.063491 0.085562 0.089973 0.093186 0.096955 0.111335 0.114427 0.117318 0.118954 0.122990 0.130934 0.135924 0.143292 0.147383 0.149076 0.152431 0.160456 0.169498 0.172901 0.179228 0.183874 0.187117 0.194312 0.202160 0.214083 0.226174 0.237445 0.242357 0.246288 0.249903 0.256225 0.258943 0.267368 0.268867 0.284021 0.288821 0.290170 0.302184 0.306492 0.311714 0.321347 0.325798 0.331794 0.347290 0.359664 0.364039 0.376021 0.377663 0.391838 0.398131 0.402149 0.406536 0.419033 0.427200 0.442032 0.443042 0.452230 0.454649 0.464513 0.471220 0.482099 0.495806 0.500431 0.510230 0.529576 0.542021 0.551574 0.565666 0.611405 0.627733 0.638260 0.641739 0.655763 0.681329 0.695775 0.716730 0.738691 0.751385 0.779164 0.808531 0.827546 0.830132 0.853363 0.856726 0.867292 0.876046 0.881062 0.902554 0.918598 0.920624 0.979700 0.990918 0.996954 1.013457 1.034839 1.038321 1.046899 1.065209 1.073909 1.080859 1.104732 1.111890 1.137947 1.139433 1.151860 1.160390 1.187198 1.204266 1.229152 1.259270 1.307903 1.327113 1.376549 1.414321 1.489571 1.518092 1.667711 1.705448 22.312268 22.367227 22.471863 22.488315 22.546951 22.576776 22.600414 22.621819 22.632651 22.655604 22.694016 22.726408 22.809681 31.507685 31.568344 41.488795 41.526580 29.115933 29.116852 22.044784 22.047047 15.957275 15.956329 15.959741 15.954912 15.953008 15.952783 15.956064 15.956027 15.956876 15.954272 15.954102 15.955919 15.955999 2.488140 2.746693 1.882911 1.947624 1.517835 1.612903 1.594761 1.560197 1.626500 1.552017 1.515545 1.649890 1.504766 1.592828 1.588422 1.601494 1.425272 1.306497 1.423541 1.561978 1.290926 1.396667 1.959616 1.364328 1.297171 0.985447 1.283162 1.231738 1.455117 1.287217 0.997393 1.471803 1.165089 1.441613 1.287988 1.796295 1.530149 1.429414 1.164589 2.310192 1.607218 2.274575 1.920546 1.308212 1.445324 2.272287 1.535186 1.621458 1.806973 2.171265 1.251936 1.081456 1.084991 1.239907 1.549479 1.422441 1.571191 1.271129 1.268870 1.572744 1.515728 1.525458 1.204536 1.022515 1.008784 1.069820 1.213184 1.208884 1.182508 1.332768 1.383525 1.430904 1.385737 0.929972 1.587719 1.420944 1.516302 1.358085 1.246369 1.695596 1.459175 1.519272 1.454850 1.452229 1.302274 1.742853 1.741161 1.581779 2.014461 1.768228 1.859394 1.907148 1.885197 1.930688 1.409280 2.183642 2.258207 1.997976 2.029269 1.726849 1.777018 1.950188 1.853149 2.043803 2.035985 2.168038 1.912480 1.991928 2.310645 1.949015 2.433059 2.237160 2.148489 2.319652 2.462181 2.087077 1.776958 2.479721 2.394313 2.295440 2.996886 2.338499 2.812981 2.121033 2.618130 2.458922 2.271842 2.240945 2.603962 2.651982 2.590091 2.519879 2.653594 2.753982 3.061328 2.732091 2.848153 2.700797 2.727644 2.861135 2.967160 2.853554 2.744167 2.547456 2.927417 2.802386 2.933046 2.564776 2.571650 2.782680 2.669815 2.723043 2.831978 2.795531 2.902354 2.567960 2.761359 2.871983 2.725514 2.695506 2.958043 2.798151 2.688401 2.944395 3.967072 4.154692 5.015734 5.297824 57.411612 57.406026 57.406355 57.402048 57.404357 57.396610 57.380606 57.408304 57.395148 57.400527 57.389745 57.396893 57.384721 80.071834 80.068676 105.849243 105.841683 7.602990549110D+02 PT4919.400S 2018-04-17T12:24:42.000+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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.251936 -0.191536 -0.203841 -0.068973 0.318119 -0.027664 0.415061 -0.580788 0.395241 -0.519947 -0.552816 -0.227526 -0.835108 -0.831178 0.287697 -0.262398 -0.684489 0.247550 0.254649 0.247605 0.260062 0.268430 0.226738 0.233271 0.226591 0.239076 0.223192 0.223040 0.233511 0.223439 0.227937 0.228626 0.258366 0.00000 -9.97403 -9.96925 -9.95539 -9.93621 -9.91803 -9.91046 -9.90543 -9.90532 -9.90463 -9.89403 -9.89015 -9.88587 -1.02292 -0.94838 -0.93485 -0.82195 -0.77063 -0.72510 -0.70102 -0.68734 -0.67773 -0.62367 -0.61613 -0.60200 -0.54736 -0.53784 -0.52547 -0.50652 -0.47964 -0.47329 -0.44994 -0.43168 -0.42565 -0.41556 -0.40727 -0.39611 -0.39431 -0.38389 -0.38182 -0.37092 -0.36342 -0.36057 -0.34869 -0.34638 -0.33766 -0.33625 -0.33316 -0.30902 -0.30669 -0.29962 -0.28103 -0.27225 -0.26136 -0.24367 -0.21112 -0.19404 -0.19255 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S 1.13242 0.85927 0.95228 0.89507 1.08837 1.13749 1.18515 0.29028 0.33365 0.39290 1.13255 0.85912 0.97972 0.85289 1.18244 1.12604 1.06374 0.41009 0.39041 0.21412 1.15916 0.83103 0.82452 0.70021 0.97970 0.98281 1.13443 0.11143 0.07911 0.37397 1.15984 0.83024 0.89080 0.77307 0.93828 1.06568 0.89418 0.01079 0.23572 0.27281 1.17430 0.81393 0.76030 0.31213 0.82022 0.94346 0.84366 -0.06203 -0.11129 0.16865 1.17433 0.81393 0.76039 0.41151 0.92769 0.83639 0.83955 0.00230 0.06382 0.20065 1.17440 0.81394 0.75331 0.42023 0.89216 0.89172 0.78826 -0.13704 -0.14160 0.15575 1.17431 0.81404 0.74433 0.53671 0.91188 0.90455 0.82312 0.19625 0.18744 0.27103 1.17439 0.81398 0.75230 0.41344 0.87773 0.90741 0.79249 -0.10179 -0.15798 0.16269 1.17422 0.81422 0.73039 0.70256 0.81783 0.95094 0.90642 0.09860 0.19403 0.13955 1.17436 0.81401 0.75054 0.55526 0.90540 0.92680 0.79015 0.22868 0.13698 0.24496 1.17441 0.81417 0.78095 0.42203 0.91269 0.83424 0.82318 0.13815 0.11596 0.21184 1.17419 0.81430 0.72244 0.73855 0.93089 0.87698 0.92226 0.24232 0.16725 0.23506 1.17420 0.81430 0.72244 0.73742 0.88094 0.93298 0.91527 0.17117 0.24924 0.22188 1.17467 0.81403 0.81054 0.22553 0.79272 0.75924 0.87918 0.08936 0.11828 0.05887 1.17445 0.81420 0.75182 0.60796 0.80206 0.89461 0.87438 0.05878 0.13985 0.14366 1.17423 0.81441 0.72774 0.67575 0.87797 0.90860 0.93318 0.13922 0.19081 0.21961 0.51570 0.24577 0.50614 0.22422 0.50626 0.23327 0.51388 0.23344 0.51299 0.23266 0.50850 0.26669 0.51275 0.25974 0.50816 0.26463 0.51221 0.25291 0.50863 0.26921 0.50871 0.26901 0.50994 0.25007 0.51575 0.25654 0.50647 0.27052 0.50842 0.26332 0.50832 0.24270 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266875 -0.211119 -0.176379 -0.071419 0.336678 -0.030557 0.388845 -0.563674 0.365341 -0.528758 -0.527140 -0.227614 -0.824239 -0.819816 0.277581 -0.261786 -0.661521 0.238534 0.269643 0.260466 0.252679 0.254352 0.224805 0.227513 0.227209 0.234874 0.222167 0.222276 0.239987 0.227708 0.223009 0.228253 0.248978 0.00000 1.37140819e+00 1.49869445e+00 8.09383348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4858 3.8093 2.0572 5.5582 -78.1623 -101.4693 -103.4152 -3.8502 4.8910 -4.2061 16.1867 -7.1204 -9.0663 -3.8502 4.8910 -4.2061 48.3458 5.5887 -14.0127 24.6700 25.1278 -22.2445 -4.2104 -8.9649 -1.6523 -14.3479 -4919.0436 -1483.9976 -361.6264 119.8910 -112.0951 -76.5895 18.2102 -80.0227 27.2394 -1084.0776 -1003.0631 -294.2713 -18.0826 -23.0277 -12.8951 0 -763.9578325 3.388E-9 7.926E-5 12.0343998,-5.2938167,-6.740583,-2.8625266,3.6363347,-3.1271647 C01 [X(C13H16N2O2)] 1.3714082 1.4986945 0.8093833 @ -0.000370259 -0.000108593 -0.000023416 -0.000055531 0.000024334 -0.000099954 0.000050258 -0.000023526 0.000077325 0.000095519 0.000049735 -0.000230754 0.000003169 0.000058687 -0.000205955 -0.000144155 0.000028080 0.000225071 -0.000041927 -0.000027924 -0.000008825 0.000027011 -0.000037897 -0.000048550 0.000027794 0.000045523 0.000002098 -0.000047537 0.000022998 -0.000079538 -0.000016624 -0.000008708 0.000039940 0.000101915 -0.000024850 0.000128184 -0.000001295 0.000006345 0.000012060 -0.000010517 0.000004947 0.000008613 0.000255156 -0.000039733 0.000223855 0.000216455 -0.000115585 -0.000098618 -0.000096225 0.000031274 0.000004344 -0.000009126 -0.000010909 -0.000005730 -0.000031966 0.000018193 0.000059536 0.000065516 0.000029945 0.000027495 0.000000116 0.000008062 -0.000004311 0.000005510 -0.000015138 0.000011235 -0.000002321 0.000027929 0.000015454 -0.000006017 -0.000004262 -0.000015043 -0.000016613 -0.000012576 0.000001981 -0.000001965 0.000007352 0.000006067 0.000004841 0.000007321 -0.000011481 -0.000013825 -0.000006655 -0.000018828 -0.000005238 0.000026903 0.000013631 -0.000005078 -0.000005392 0.000035530 -0.000023049 0.000022035 -0.000013499 0.000011736 0.000035416 -0.000006074 0.000034269 -0.000013330 -0.000021844 216.15129999999988 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294555 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28158.inp" -scrdir="/scratch/" chk=000294555-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294555 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000367 0.000083 0.091734 0.030102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.800760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.9567100756 202 472 202 62 62 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 33 33 33 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340900 0.000000 3.656057 2.910001 0.000000 5.827271 4.441058 2.294573 0.000000 4.407191 3.601909 1.407961 2.340345 0.000000 5.664620 4.453152 2.255264 1.418254 1.431699 0.000000 5.871222 5.306458 3.792806 4.235861 2.420483 2.834955 0.000000 4.534557 4.138594 2.580908 3.676678 1.408870 2.485317 1.413570 0.000000 6.876047 5.925717 4.187690 3.804207 2.810472 2.438344 1.442966 2.480710 0.000000 2.385852 2.490165 1.452554 3.689839 2.553069 3.673813 4.620343 3.229414 5.331323 0.000000 6.786718 5.564107 3.594707 2.566125 2.456306 1.411940 2.476754 2.875034 1.411703 4.950510 0.000000 4.733876 3.554961 1.405928 1.338020 2.253641 2.180353 4.599405 3.648019 4.569130 2.559496 3.568711 0.000000 6.522564 6.271728 5.105430 5.753460 3.815615 4.353967 1.519098 2.533624 2.565120 5.683671 3.862755 6.051079 0.000000 8.297441 7.324138 5.704527 5.098439 4.330349 3.830736 2.565332 3.866460 1.519935 6.843401 2.535716 6.004953 2.960198 0.000000 1.394057 1.246297 2.500083 4.523003 3.343753 4.457007 5.116151 3.783079 5.913637 1.539228 5.640361 3.466396 6.025384 7.374148 0.000000 1.500378 2.794273 4.935384 6.957820 5.596458 6.794089 6.854231 5.626871 7.873133 3.791923 7.844225 5.914422 7.363695 9.222172 2.462296 0.000000 2.492427 3.376535 5.660095 7.533767 6.564177 7.635157 8.116071 6.837948 9.016672 4.486321 8.801650 6.386369 8.761274 10.414514 3.226836 1.530535 0.000000 3.905793 4.031031 2.948912 4.536843 2.196995 3.486768 2.177542 1.096237 3.472862 3.081656 3.971188 4.238889 2.731841 4.741596 3.471421 4.966800 6.283075 0.000000 2.462281 3.285167 2.113326 4.361453 2.789373 4.083568 4.437645 3.046173 5.355169 1.103482 5.212067 3.375781 5.298936 6.820272 2.164410 3.945707 4.836767 2.624847 0.000000 2.788760 3.039411 2.096753 3.998007 3.409554 4.314083 5.608412 4.242368 6.210837 1.105838 5.671427 2.707736 6.716514 7.728515 2.148322 4.145391 4.494046 4.131066 1.773257 0.000000 7.750215 6.365574 4.428763 2.872746 3.450137 2.174527 3.474806 3.969888 2.184771 5.845410 1.094873 4.100510 4.747963 2.751413 6.540286 8.786292 9.666098 5.066052 6.187679 6.468801 0.000000 4.881600 3.749567 2.182619 2.156286 3.290469 3.241457 5.672247 4.653431 5.651633 2.861140 4.600911 1.089226 7.104811 7.072179 3.676829 6.005278 6.216831 5.129395 3.785388 2.593341 5.026256 0.000000 7.401293 7.249715 5.783704 6.268720 4.479125 4.871120 2.185201 3.285510 2.878497 6.412234 4.216956 6.658935 1.107088 2.900934 6.924903 8.322828 9.716911 3.523250 5.946042 7.385330 4.983958 7.720188 0.000000 5.957563 6.062548 5.142132 6.203611 4.027993 4.872361 2.178111 2.623859 3.487717 5.435700 4.653809 6.271763 1.103497 4.054417 5.683135 6.747286 8.201868 2.354155 4.903822 6.477682 5.627262 7.266623 1.785676 0.000000 7.034844 6.576662 5.765589 6.260743 4.462321 4.865270 2.184345 3.267058 2.894385 6.375502 4.224460 6.642303 1.107340 2.937760 6.512086 7.704229 9.111113 3.491805 6.097767 7.443796 4.996944 7.698903 1.775451 1.784940 0.000000 8.998418 7.829450 6.133304 5.105902 4.842751 4.031062 3.484618 4.653983 2.174348 7.395579 2.622067 6.187761 4.053222 1.102979 7.967157 9.936797 11.043327 5.620099 7.486583 8.202830 2.372209 7.204468 3.969030 5.140498 3.995737 0.000000 8.754141 8.029978 6.224505 5.768397 4.848795 4.484967 2.896700 4.231535 2.187454 7.286854 3.273337 6.614066 2.938778 1.107505 7.934692 9.744295 10.990455 4.993153 7.112342 8.157012 3.517384 7.683679 2.466207 3.996372 3.082549 1.784841 0.000000 8.466488 7.448978 6.228223 5.779728 4.847055 4.491945 2.882679 4.221542 2.187218 7.276183 3.283866 6.620637 2.907433 1.107233 7.598155 9.240624 10.481645 4.975737 7.258376 8.234653 3.535003 7.688557 2.999278 3.976272 2.471581 1.784925 1.776679 0.000000 2.123332 2.471002 4.951041 6.789851 5.430089 6.543750 6.509809 5.406138 7.473037 4.062844 7.485470 5.891880 6.993186 8.751144 2.581366 1.104050 2.191184 4.834598 4.326940 4.596788 8.398786 6.086772 8.018853 6.449321 7.190131 9.448946 9.350191 8.666950 0.000000 2.057082 3.777234 5.628101 7.757716 6.173889 7.466511 7.174390 5.992035 8.323182 4.422322 8.446923 6.731588 7.483944 9.621320 3.281126 1.101255 2.198548 5.174683 4.313401 4.808807 9.441846 6.884556 8.401092 6.733668 7.838101 10.418394 10.052183 9.603444 1.810254 0.000000 3.446237 4.188252 6.671053 8.492624 7.499523 8.559797 8.910906 7.692746 9.832176 5.541408 9.672032 7.390460 9.462050 11.180881 4.203955 2.167996 1.105670 7.105627 5.865048 5.594409 10.531038 7.229357 10.449802 8.869321 9.723678 11.825055 11.779685 11.162639 2.555783 2.538383 0.000000 2.725752 4.051928 5.906045 7.861234 6.920341 8.027165 8.571248 7.228973 9.500765 4.599478 9.257321 6.626177 9.228959 10.939664 3.623685 2.184317 1.103643 6.630739 4.841151 4.401405 10.133816 6.364758 10.119177 8.626796 9.685159 11.577257 11.447136 11.089649 3.108443 2.553367 1.789013 0.000000 2.803627 2.916267 5.315810 6.962014 6.304925 7.220316 8.044663 6.777277 8.792820 4.306480 8.426006 5.830934 8.846647 10.205773 3.049929 2.182795 1.102940 6.388370 4.893822 4.232229 9.208961 5.560470 9.816952 8.412970 9.174480 10.740166 10.858169 10.305661 2.514846 3.111923 1.786973 1.797223 0.000000 C13H16N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,14,13,16,11,8,10,12,9,7,6,5,15,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:33OO1NN2C3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s7;s3;s6s9;s3s4;s7;s9;s1s2s10;s1;s16;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8826633 0.2369246 0.2001248 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= 9045 NPrTT= 46158 LenC2= 7976 LenP2D= 25938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.607651296842 -763.508364236946 0.099287059896 -763.822222644458 -0.313858407511 -763.665562908183 0.156659736275 -763.926450971212 -0.260888063029 -763.955542529977 -0.029091558765 -763.957502332013 -0.001959802036 -763.957781308706 -0.000278976693 -763.957807983112 -0.000026674406 -763.957813754108 -0.000005770996 -763.957830495383 -0.000016741275 -763.957830777236 -0.000000281852 -763.957830659186 0.000000118050 -763.957830874223 -0.000000215037 -763.957830890203 -0.000000015981 -763.957830890845 -0.000000000642 -763.957830890942 -0.000000000097 -763.957830890953 -0.000000000012 -763.957830890946 0.000000000008 -763.957830891 19 7.602990283995e+02 -4.092089955732e+03 1.411876386365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389153. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.33D+02 1.09D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.12D+02 3.26D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 5.12D-01 8.40D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.42D-04 1.39D-03. 66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.05D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.92D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 8.28D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.073 14.388 170.369 -17.717 6.624 104.010 338.968 25.287 331.737 -54.397 31.879 197.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.400S 2018-04-17T12:32:34.000+02:00 -18.82105 -18.77767 -14.05865 -13.98298 -10.04490 -9.97403 -9.96924 -9.95538 -9.93622 -9.91803 -9.91047 -9.90543 -9.90532 -9.90464 -9.89404 -9.89016 -9.88587 -1.02291 -0.94838 -0.93484 -0.82195 -0.77064 -0.72510 -0.70102 -0.68734 -0.67773 -0.62367 -0.61614 -0.60200 -0.54736 -0.53784 -0.52547 -0.50652 -0.47964 -0.47329 -0.44994 -0.43168 -0.42565 -0.41556 -0.40726 -0.39611 -0.39431 -0.38389 -0.38183 -0.37092 -0.36342 -0.36057 -0.34869 -0.34638 -0.33766 -0.33625 -0.33316 -0.30902 -0.30669 -0.29963 -0.28103 -0.27225 -0.26136 -0.24367 -0.21112 -0.19404 -0.19256 -0.06256 -0.04446 -0.01170 0.01264 0.03478 0.06350 0.08556 0.08998 0.09319 0.09696 0.11134 0.11443 0.11732 0.11895 0.12299 0.13093 0.13592 0.14329 0.14739 0.14906 0.15243 0.16046 0.16949 0.17289 0.17924 0.18388 0.18712 0.19432 0.20213 0.21408 0.22620 0.23743 0.24237 0.24627 0.24990 0.25624 0.25895 0.26738 0.26889 0.28402 0.28882 0.29017 0.30221 0.30649 0.31171 0.32133 0.32582 0.33181 0.34730 0.35969 0.36405 0.37601 0.37768 0.39184 0.39814 0.40215 0.40653 0.41904 0.42712 0.44204 0.44304 0.45223 0.45464 0.46454 0.47125 0.48209 0.49579 0.50042 0.51022 0.52958 0.54202 0.55156 0.56567 0.61139 0.62773 0.63826 0.64175 0.65577 0.68132 0.69576 0.71673 0.73866 0.75139 0.77916 0.80852 0.82755 0.83012 0.85337 0.85672 0.86730 0.87605 0.88106 0.90256 0.91860 0.92062 0.97971 0.99092 0.99695 1.01345 1.03484 1.03832 1.04691 1.06521 1.07391 1.08084 1.10473 1.11189 1.13796 1.13944 1.15187 1.16038 1.18723 1.20425 1.22916 1.25928 1.30794 1.32712 1.37653 1.41431 1.48959 1.51810 1.66773 1.70547 22.31226 22.36723 22.47187 22.48833 22.54695 22.57678 22.60042 22.62181 22.63265 22.65560 22.69401 22.72640 22.80967 31.50769 31.56835 41.48880 41.52659 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266927 -0.211191 -0.176368 -0.071460 0.336548 -0.030453 0.388713 -0.563618 0.365342 -0.528890 -0.527030 -0.227569 -0.824260 -0.819860 0.277758 -0.261767 -0.661497 0.238547 0.269673 0.260484 0.252653 0.254348 0.224821 0.227527 0.227225 0.234894 0.222179 0.222291 0.239970 0.227706 0.222999 0.228246 0.248967 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 O O N N C C C C C C C C C C C C C -0.266927 -0.211191 -0.176368 -0.071460 0.336548 -0.030453 0.388713 -0.325071 0.365342 0.001267 -0.274377 0.026779 -0.144687 -0.140496 0.277758 0.205909 0.038714 0.00000 1.41157837e+00 -1.42944435e+00 -8.63774171e-01 2.09073388e+02 1.43881868e+01 1.70369348e+02 -1.77171324e+01 6.62448670e+00 1.04009531e+02 -6.4566 -0.1275 -0.0004 0.0008 0.0009 7.4894 15.9634 24.1610 41.0617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6231 24.0046 41.0326 67.8717 94.4830 114.6481 133.1195 145.6722 190.0542 195.7311 205.7349 243.4936 264.8897 299.9667 319.4857 333.8158 350.2507 370.2201 416.5209 433.7703 449.1604 476.0711 544.9911 576.5451 613.0424 652.0762 657.1768 706.7452 725.4837 770.3601 786.8876 802.6652 813.5048 828.9934 834.4593 852.8045 883.7623 894.7920 954.8890 998.6553 1004.2200 1012.6407 1030.9002 1037.3890 1052.3439 1093.9742 1113.9809 1132.9388 1156.0092 1165.0073 1174.5332 1222.2150 1251.0297 1276.9849 1279.6613 1320.1379 1333.9689 1356.4178 1359.5796 1389.4998 1391.8915 1393.5918 1406.3901 1438.3971 1440.0190 1459.0183 1462.1274 1462.6836 1463.8772 1469.4461 1477.3923 1483.6854 1485.6677 1491.2520 1582.9580 1644.6462 1664.4544 2966.9995 2967.6749 2994.1064 3014.0811 3032.9164 3037.3848 3040.6097 3075.8129 3079.0618 3084.2912 3089.4841 3095.0234 3121.8291 3125.6090 3151.1833 3219.0032 4.4634 4.2876 4.2128 3.5584 4.1807 2.9380 1.8454 1.4894 1.4844 1.3192 2.0534 2.4668 2.7678 2.5153 3.4340 3.9547 3.3429 5.6001 3.1438 2.6649 5.2688 4.1219 3.8248 3.4839 4.1999 4.2210 3.8735 4.6523 5.4548 3.2777 2.9423 1.8217 1.4162 3.1176 3.5985 1.4842 3.6356 1.4668 2.3260 1.5447 1.5736 2.7628 1.4381 3.2515 1.6311 2.2599 2.8683 3.0136 1.6720 1.8757 3.5584 1.6595 1.2725 1.1196 2.7030 2.4717 1.3827 1.3646 6.6629 3.5780 1.2351 1.2443 1.2982 1.8044 1.7620 1.1238 1.7252 1.0625 1.0444 2.4891 1.0468 1.0519 1.2983 1.7956 8.2476 7.6917 9.4257 1.0375 1.0380 1.0360 1.0608 1.0599 1.0970 1.0969 1.1009 1.0984 1.0976 1.0975 1.1028 1.1067 1.0919 1.0924 1.0980 0.0006 0.0015 0.0042 0.0097 0.0220 0.0228 0.0193 0.0186 0.0316 0.0298 0.0512 0.0862 0.1144 0.1333 0.2065 0.2596 0.2416 0.4522 0.3214 0.2954 0.6263 0.5504 0.6693 0.6823 0.9300 1.0575 0.9856 1.3691 1.6915 1.1460 1.0734 0.6915 0.5522 1.2623 1.4763 0.6360 1.6730 0.6919 1.2496 0.9077 0.9350 1.6692 0.9005 2.0617 1.0642 1.5935 2.0971 2.2790 1.3164 1.4999 2.8922 1.4605 1.1734 1.0757 2.6079 2.5379 1.4497 1.4793 7.2564 4.0701 1.4098 1.4238 1.5128 2.1996 2.1528 1.4094 2.1730 1.3393 1.3187 3.1666 1.3462 1.3643 1.6883 2.3527 12.1763 12.2579 15.3853 5.3813 5.3864 5.4719 5.6780 5.7443 5.9629 5.9751 6.1367 6.1353 6.1520 6.1719 6.2240 6.3546 6.2852 6.3910 6.7032 0.2974 0.6454 0.2331 1.3310 1.4414 0.3483 2.1477 0.6530 1.3078 0.8798 5.1046 0.7576 3.0511 0.4550 15.5123 1.4199 0.8360 4.9858 0.5266 11.8552 4.3969 0.6565 5.3483 0.8848 2.3062 16.6969 0.1279 19.3428 0.4037 2.0720 3.6589 1.3695 15.0652 4.4066 22.3866 20.8457 20.8237 13.8438 8.1632 22.3209 7.2714 53.8088 16.7284 4.7060 0.0849 72.9392 229.8636 130.4124 17.8081 21.0636 4.1181 30.0961 1.8146 4.7031 12.4005 24.5533 13.4207 3.5754 9.8227 9.9627 24.9819 8.7821 16.7911 19.9451 39.9979 17.4403 38.0357 1.5632 14.2104 39.3871 29.8091 12.4186 10.7034 45.1337 6.3552 4.5133 140.8957 75.7393 17.1261 17.6795 24.0429 23.4553 45.3988 2.1927 1.9146 33.0123 12.2429 30.9577 1.7877 30.4709 17.0988 8.1351 0.9576 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 -0.06 0.04 0.07 0.19 0.00 0.00 0.08 0.00 -0.06 0.03 -0.02 0.02 0.04 0.00 -0.01 0.01 -0.01 0.09 -0.02 0.00 0.07 0.03 0.00 0.05 -0.05 0.00 0.02 0.12 0.01 0.00 -0.03 -0.01 -0.05 0.08 -0.01 0.14 -0.03 0.01 0.07 -0.10 -0.01 -0.01 0.09 0.01 -0.18 -0.11 0.04 -0.06 -0.25 -0.07 0.10 0.06 0.01 0.05 0.15 -0.02 0.02 0.15 0.06 -0.03 -0.06 -0.02 -0.08 0.10 -0.01 0.15 -0.07 0.01 0.17 0.00 0.02 0.16 -0.04 0.02 0.04 -0.12 -0.01 0.09 -0.12 -0.01 0.10 -0.10 0.00 -0.17 0.01 0.08 -0.31 -0.18 0.10 -0.10 -0.30 -0.07 -0.07 -0.37 -0.11 0.07 -0.18 -0.12 -0.02 -0.07 0.09 0.18 0.23 0.01 -0.01 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