Gaussian 09 GINC-KIMIK2026 CBGUSER 000114294 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.18799999999987 1 1 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30508.inp" -scrdir="/scratch/" chk=000114294.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114294 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 12 19 3 4 7 5 8 6 20 21 9 10 14 15 11 22 13 23 11 24 12 25 26 13 27 16 28 17 29 18 30 18 31 32 33 34 35 1.3616 1.4265 1.3465 1.4683 1.3395 1.4125 1.3983 1.5042 1.0992 1.0932 1.4015 1.4038 1.3887 1.3886 1.3851 1.0846 1.3943 1.0832 1.3907 1.0875 1.3964 1.0882 1.0847 1.3944 1.0849 1.3949 1.0818 1.3947 1.0863 1.3948 1.0862 1.395 1.0861 1.0861 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 3 3 4 2 2 5 2 2 2 6 6 20 3 3 9 4 4 14 2 2 11 3 3 13 5 5 11 5 5 12 7 7 9 1 1 10 8 8 12 6 6 16 6 6 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 4 7 7 5 8 8 6 20 21 20 21 21 9 10 10 14 15 15 11 22 22 13 23 23 11 24 24 12 25 25 9 26 26 10 13 13 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.0509 121.1002 123.0095 115.8904 118.9964 120.5803 120.4233 111.2235 108.1414 110.8484 108.1472 114.3113 103.6941 118.5427 118.8471 122.6102 119.5477 119.5533 120.899 120.4397 118.4681 121.0762 119.9267 124.0442 116.0179 120.1654 120.6833 119.1513 120.4148 120.2381 119.3471 118.8464 120.5891 120.5637 119.8275 119.9381 120.2343 120.1536 116.1064 123.7394 119.551 123.5047 116.9292 119.5525 121.078 119.3695 119.995 120.0483 119.9559 120.0009 120.0098 119.9893 120.0015 120.0024 119.996 107.1541 111.5685 111.5728 106.9484 106.9436 112.2931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 12 12 12 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 20 20 21 21 3 3 10 10 3 3 9 9 4 4 15 15 4 4 14 14 2 2 22 22 3 3 23 23 5 5 24 24 5 5 25 25 1 1 10 10 6 6 28 28 6 6 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 19 19 19 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 13 33 34 35 5 8 5 8 6 20 21 6 20 21 11 22 11 22 9 10 9 10 13 23 13 23 14 15 14 15 14 15 11 24 11 24 12 25 12 25 16 28 16 28 17 29 17 29 9 26 9 26 12 27 12 27 7 26 7 26 1 13 1 13 8 27 8 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.9673 0.0044 -179.9514 63.3005 -63.2067 179.9985 -0.0113 0.0143 -179.9955 -89.9853 151.405 38.3663 90.0 -28.6097 -141.6485 -0.0231 -178.5827 179.9919 1.4324 -0.0008 179.9982 -179.991 0.008 -179.996 1.2716 -0.006 -178.7384 -45.0063 135.0193 73.5998 -106.3746 -171.4747 8.5509 -0.0035 179.9124 179.9976 -0.0865 -0.0069 179.9844 179.992 -0.0167 -179.9808 -1.4438 -0.0068 178.5302 179.9855 0.0436 0.0115 -179.9304 0.0178 -179.6554 178.5393 -1.1338 0.0028 -179.7346 178.8341 -0.9033 -0.0047 179.6685 -179.922 -0.2488 179.9756 0.0039 -0.0158 -179.9875 -179.9734 -0.257 -0.0017 179.7146 0.0049 179.6781 -178.6268 1.0463 -0.0143 -179.9744 179.9286 -0.0315 -0.0079 179.9161 -179.6813 0.2427 0.0126 -179.9114 179.9727 0.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9647 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00558 0.00756 0.01339 0.01612 0.01787 0.01966 0.02028 0.02085 0.02104 0.02111 0.02137 0.02149 0.02156 0.02156 0.02157 0.02158 0.02159 0.02163 0.02173 0.02176 0.02193 0.02199 0.02209 0.02237 0.02253 0.02261 0.02363 0.02442 0.05346 0.06325 0.09869 0.10270 0.10817 0.13446 0.14085 0.15449 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16061 0.16126 0.21949 0.21999 0.22083 0.22195 0.22494 0.23367 0.23482 0.23666 0.24655 0.24727 0.24954 0.25134 0.27983 0.30556 0.32268 0.33779 0.34165 0.34194 0.34207 0.34372 0.35030 0.35114 0.35174 0.35257 0.35265 0.35308 0.35323 0.35439 0.35451 0.35666 0.35773 0.37120 0.38351 0.39260 0.42131 0.42332 0.42872 0.43532 0.44158 0.45783 0.45926 0.46270 0.46321 0.46461 0.46792 0.47278 0.47423 0.49679 0.52898 0.56039 0.56949 RFO step: Lambda=-4.39523049D-07. 1 2 0.00168332 0.00000091 0.00000074 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.60376 2.79321 2.65753 2.85439 2.57652 2.74538 2.68873 2.88184 2.08654 2.08590 2.70725 2.68197 2.67721 2.67710 2.66959 2.06366 2.63956 2.06167 2.63890 2.06870 2.65691 2.06708 2.06295 2.71592 2.06646 2.66792 2.07348 2.66979 2.07479 2.67297 2.06893 2.67097 2.06878 2.06866 2.07462 2.08830 2.08836 2.08719 2.10388 2.11687 2.06243 2.06859 2.13344 2.08111 1.98905 1.84712 1.88521 1.93062 1.93725 1.86858 2.07436 2.08638 2.12245 2.11598 2.07958 2.08623 2.12487 2.03474 2.12356 2.09786 2.11158 2.07338 2.09805 2.08210 2.10303 2.10472 2.10188 2.07658 2.08354 2.07334 2.12630 2.02614 2.17172 2.08532 2.11093 2.07413 2.09811 2.09693 2.10517 2.08108 2.09913 2.09724 2.08662 2.09770 2.09153 2.09393 2.09515 2.09183 2.09621 2.09118 2.09587 2.09613 1.82341 1.93490 1.93470 1.91695 1.91706 1.93387 -3.14067 -0.00193 -3.13876 1.08053 -1.07483 -3.13223 -0.00086 0.01300 -3.13881 -1.23285 2.92499 0.92855 1.90522 -0.22013 -2.21657 -0.00203 -3.13682 -3.14007 0.00832 -0.01497 3.12408 3.13652 -0.00761 -3.12230 0.04855 0.00901 -3.10333 -0.80557 2.39286 1.27295 -1.81180 -2.93861 0.25982 0.00634 -3.13806 -3.13266 0.00612 -0.00022 -3.13988 3.13877 -0.00089 -3.08919 0.05108 -0.00464 3.13563 3.08205 -0.03801 -0.00369 -3.12375 -0.00704 3.13997 3.12741 -0.00877 -0.00266 -3.13776 3.11031 -0.02478 0.00457 3.14058 -3.13418 0.00184 -3.13770 0.00660 0.00199 -3.13690 3.13929 -0.00889 -0.00525 3.12976 0.00749 -3.14118 -3.13279 0.00172 0.00918 -3.13127 3.12938 -0.01108 -0.00199 3.13541 -3.13650 0.00091 -0.00633 3.13945 3.13412 -0.00328 0.00002 0.00001 -0.00013 -0.00012 0.00001 0.00002 -0.00003 0.00004 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00010 -0.00001 0.00008 0.00006 0.00007 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00006 0.00000 0.00007 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00020 0.00001 0.00019 0.00006 -0.00008 0.00002 -0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00001 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-0.00075 0.00094 0.00057 0.00056 0.00019 -0.00042 -0.00066 -0.00002 -0.00027 0.00114 0.00096 0.00218 0.00200 0.00159 0.00141 -0.00045 -0.00031 -0.00007 0.00007 -0.00003 -0.00018 -0.00041 -0.00057 0.00009 -0.00006 0.00026 0.00011 0.00001 -0.00055 -0.00017 -0.00072 0.00057 0.00080 0.00119 0.00142 -0.00031 -0.00056 -0.00006 -0.00031 -0.00030 -0.00054 -0.00044 -0.00068 -0.00010 -0.00030 0.00005 -0.00015 0.00026 0.00051 0.00047 0.00073 -0.00013 0.00010 0.00002 0.00025 -0.00006 0.00000 0.00049 0.00056 -0.00010 -0.00009 -0.00033 -0.00032 0.00019 0.00018 0.00013 0.00012 2.60384 2.79330 2.65719 2.85395 2.57639 2.74529 2.68869 2.88196 2.08667 2.08591 2.70725 2.68204 2.67725 2.67696 2.66979 2.06361 2.63980 2.06178 2.63908 2.06871 2.65693 2.06709 2.06294 2.71585 2.06646 2.66803 2.07344 2.66994 2.07474 2.67307 2.06895 2.67094 2.06881 2.06868 2.07473 2.08823 2.08829 2.08720 2.10320 2.11694 2.06303 2.06875 2.13321 2.08119 1.98907 1.84784 1.88508 1.93075 1.93687 1.86823 2.07429 2.08639 2.12250 2.11600 2.07938 2.08642 2.12478 2.03513 2.12325 2.09776 2.11190 2.07317 2.09801 2.08233 2.10285 2.10471 2.10187 2.07660 2.08350 2.07360 2.12607 2.02603 2.17185 2.08531 2.11098 2.07347 2.09872 2.09680 2.10555 2.08083 2.09903 2.09738 2.08659 2.09771 2.09161 2.09384 2.09517 2.09185 2.09617 2.09119 2.09592 2.09607 1.82347 1.93484 1.93470 1.91668 1.91679 1.93436 3.14154 -0.00270 -3.13838 1.08122 -1.07474 -3.13282 -0.00105 0.01230 -3.13912 -1.23216 2.92500 0.92867 1.90602 -0.22001 -2.21634 -0.00208 -3.13746 -3.14024 0.00757 -0.01403 3.12465 3.13708 -0.00741 -3.12272 0.04788 0.00898 -3.10360 -0.80443 2.39382 1.27513 -1.80980 -2.93702 0.26123 0.00590 -3.13837 -3.13273 0.00619 -0.00025 -3.14006 3.13836 -0.00146 -3.08909 0.05102 -0.00438 3.13573 3.08206 -0.03856 -0.00385 -3.12447 -0.00646 3.14077 3.12860 -0.00736 -0.00297 -3.13832 3.11025 -0.02510 0.00427 3.14005 -3.13462 0.00116 -3.13780 0.00630 0.00204 -3.13704 3.13955 -0.00838 -0.00478 3.13048 0.00736 -3.14108 -3.13278 0.00197 0.00913 -3.13127 3.12987 -0.01052 -0.00209 3.13533 -3.13683 0.00059 -0.00614 3.13963 3.13425 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000034 0.006784 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.000186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 12 19 3 4 7 5 8 6 20 21 9 10 14 15 11 22 13 23 11 24 12 25 26 13 27 16 28 17 29 18 30 18 31 32 33 34 35 1.3779 1.4781 1.4063 1.5105 1.3634 1.4528 1.4228 1.525 1.1041 1.1038 1.4326 1.4192 1.4167 1.4167 1.4127 1.092 1.3968 1.091 1.3964 1.0947 1.406 1.0939 1.0917 1.4372 1.0935 1.4118 1.0972 1.4128 1.0979 1.4145 1.0948 1.4134 1.0948 1.0947 1.0978 1.1051 1.1051 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 3 3 4 2 2 5 2 2 2 6 6 20 3 3 9 4 4 14 2 2 11 3 3 13 5 5 11 5 5 12 7 7 9 1 1 10 8 8 12 6 6 16 6 6 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 4 7 7 5 8 8 6 20 21 20 21 21 9 10 10 14 15 15 11 22 22 13 23 23 11 24 24 12 25 25 9 26 26 10 13 13 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 119.5873 120.5435 121.2876 118.1686 118.5214 122.2371 119.239 113.964 105.8322 108.0146 110.6164 110.996 107.0617 118.8519 119.5408 121.6072 121.237 119.1514 119.5322 121.7459 116.5819 121.671 120.1986 120.9846 118.7961 120.2093 119.2956 120.4949 120.5917 120.4289 118.9794 119.378 118.7934 121.8278 116.0893 124.4305 119.4801 120.9472 118.8389 120.2128 120.1454 120.6174 119.2372 120.2714 120.1628 119.5544 120.1894 119.8359 119.9735 120.0431 119.8528 120.104 119.8158 120.0845 120.0993 104.4737 110.8617 110.8501 109.833 109.8396 110.8024 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 12 12 12 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 20 20 21 21 3 3 10 10 3 3 9 9 4 4 15 15 4 4 14 14 2 2 22 22 3 3 23 23 5 5 24 24 5 5 25 25 1 1 10 10 6 6 28 28 6 6 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 19 19 19 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 13 33 34 35 5 8 5 8 6 20 21 6 20 21 11 22 11 22 9 10 9 10 13 23 13 23 14 15 14 15 14 15 11 24 11 24 12 25 12 25 16 28 16 28 17 29 17 29 9 26 9 26 12 27 12 27 7 26 7 26 1 13 1 13 8 27 8 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 180.0528 -0.1108 -179.8376 61.9101 -61.5833 -179.4637 -0.049 0.7447 -179.8405 -70.6371 167.5895 53.2017 109.1609 -12.6125 -127.0004 -0.1163 -179.7268 -179.9127 0.4769 -0.858 178.9968 179.7094 -0.4358 -178.8947 2.7815 0.516 -177.8078 -46.156 137.1005 72.9349 -103.8086 -168.3699 14.8866 0.3634 -179.7978 -179.4882 0.3505 -0.0125 -179.9019 179.8382 -0.0512 -176.9973 2.9269 -0.266 179.6581 176.5887 -2.1776 -0.2112 -178.9775 -0.4031 179.9068 179.1875 -0.5026 -0.1524 -179.7802 178.2078 -1.42 0.2617 179.942 -179.5751 0.1052 -179.7769 0.3781 0.114 -179.7309 179.8681 -0.5092 -0.3007 179.322 0.4293 -179.9764 -179.4959 0.0984 0.5262 -179.4087 179.3 -0.6349 -0.1142 179.646 -179.7079 0.0522 -0.3626 179.8773 179.5721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500498 0.000000 4.154037 1.346500 0.000000 6.391031 1.468272 2.451794 0.000000 3.670627 2.377405 1.412475 3.741028 0.000000 6.915991 2.453082 3.260327 1.504232 4.488980 0.000000 6.324242 1.339486 2.360598 2.380670 2.763202 3.188474 0.000000 3.659000 2.384121 1.398296 2.816798 2.439385 3.439497 3.631256 0.000000 4.847012 2.735389 2.418916 4.202149 1.401530 4.949150 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13224 0.85941 0.94399 0.88460 1.13967 1.05752 1.26635 0.30983 0.18285 0.42957 1.15917 0.83088 0.84320 0.66623 1.02910 1.03248 1.05117 0.09092 0.05955 0.29225 1.17420 0.81379 0.76612 0.27938 0.84906 0.94030 0.86187 -0.01346 -0.05609 0.09688 1.17421 0.81407 0.73054 0.74708 0.83685 0.94768 0.90003 0.12104 0.26574 0.13465 1.17425 0.81381 0.76130 0.37224 0.91368 0.92511 0.82265 -0.15554 -0.13865 0.08990 1.17430 0.81398 0.75621 0.31341 0.83982 0.91412 0.87625 0.05390 -0.19182 -0.12202 1.17433 0.81403 0.77089 0.46775 0.95855 0.83817 0.81934 0.14882 0.06553 0.15032 1.17428 0.81394 0.75110 0.54428 0.92725 0.90396 0.82105 0.13323 0.04570 0.21531 1.17440 0.81392 0.76512 0.55657 0.92029 0.91970 0.77012 0.12642 0.04260 0.19118 1.17426 0.81399 0.74644 0.59212 0.91499 0.90697 0.83258 0.14474 0.18010 0.21137 1.17430 0.81410 0.75321 0.54751 0.89128 0.95612 0.80552 -0.02723 0.14796 0.15616 1.17440 0.81392 0.78151 0.27245 0.80890 0.92706 0.83116 0.02576 -0.13021 0.11763 1.17431 0.81394 0.75509 0.56769 0.89525 0.95105 0.79842 0.08794 0.15492 0.20343 1.17430 0.81400 0.75105 0.52418 0.84463 0.92347 0.88575 0.16171 0.20267 0.07230 1.17434 0.81402 0.75246 0.54380 0.84385 0.90173 0.89628 0.20412 0.11121 0.21178 1.17438 0.81407 0.75782 0.52595 0.81953 0.90985 0.89317 0.14383 0.03398 0.16959 1.17439 0.81410 0.75897 0.51842 0.81860 0.93238 0.87148 0.12894 0.16513 0.03189 1.17439 0.81411 0.75925 0.53046 0.83183 0.90465 0.88406 0.19201 0.03415 0.10452 1.17426 0.81429 0.74946 0.69369 0.99866 0.71474 0.96175 0.23305 0.05460 0.17144 0.51185 0.20761 0.51571 0.20218 0.51326 0.17634 0.51732 0.21264 0.51249 0.19830 0.50865 0.20257 0.51046 0.21248 0.51421 0.19662 0.52473 0.23908 0.51967 0.23494 0.51781 0.22989 0.51732 0.22760 0.51678 0.22374 0.51153 0.20765 0.51499 0.24782 0.51504 0.24821 1.1555 1.2145 1.5949 2.3138 -74.6086 -68.5327 -100.8624 -7.7756 0.8972 -5.7185 6.7259 12.8019 -19.5278 -7.7756 0.8972 -5.7185 26.6828 29.0749 3.0787 32.7043 -68.1004 -30.6996 -20.0538 4.8537 -6.3320 -17.2821 -4557.2229 -1522.1769 -506.3149 -84.3039 155.4584 -41.9644 -38.4881 13.0168 7.9497 -771.3921 -847.6576 -387.5068 -1.2170 -36.1396 22.9041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632244 0.000000 4.227741 1.406302 0.000000 6.577063 1.510477 2.533420 0.000000 3.677396 2.457510 1.452791 3.855622 0.000000 6.860542 2.545259 3.221980 1.525002 4.550390 0.000000 6.403031 1.363433 2.414161 2.466754 2.810317 3.489776 0.000000 3.749812 2.477247 1.422815 2.934496 2.480790 3.256000 3.723778 0.000000 4.851112 2.815711 2.484274 4.325317 1.432614 5.148910 2.425134 3.780462 0.000000 2.362015 3.751987 2.481532 5.014731 1.419236 5.554087 4.229284 2.847538 2.489538 0.000000 6.100544 2.425175 2.837062 3.790347 2.452686 4.720469 1.412684 4.259748 1.396448 3.758134 0.000000 1.377852 4.257114 2.851553 5.216208 2.453974 5.565444 5.076048 2.466025 3.772711 1.405975 4.906565 0.000000 2.490648 3.743356 2.444329 4.331164 2.835689 4.544718 4.858363 1.396797 4.267927 2.455840 5.096040 1.437204 0.000000 7.198885 3.051446 3.705181 2.563885 4.761613 1.416721 3.636398 3.974602 5.157948 5.775400 4.681399 5.944541 5.133613 0.000000 7.278855 3.733455 4.158175 2.537183 5.560896 1.416658 4.815110 3.719824 6.357427 6.370129 6.047386 6.087383 4.845691 2.447974 0.000000 7.895700 4.418324 4.887274 3.857003 5.893419 2.451368 5.018421 4.912938 6.361688 6.741725 5.976738 6.756326 5.896632 1.411804 2.824042 0.000000 7.977886 4.917335 5.244758 3.841034 6.561966 2.453718 5.930025 4.716993 7.371987 7.264960 7.100057 6.890945 5.656775 2.827192 1.412790 2.446751 0.000000 8.264479 5.195081 5.550806 4.358257 6.705728 2.834574 6.015739 5.234394 7.374542 7.430213 7.071577 7.194855 6.134517 2.449962 2.448100 1.414474 1.413419 0.000000 1.478101 6.549908 5.163561 7.252280 4.921315 7.378023 7.496636 4.318436 6.201654 3.731440 7.373840 2.468685 2.921977 7.817108 7.524877 8.355858 8.093150 8.489051 0.000000 7.550229 2.100168 3.389835 1.104150 4.549892 2.174985 2.471812 3.989578 4.720673 5.824915 3.880626 6.178161 5.380404 2.969002 3.160562 4.254857 4.389838 4.833098 8.292484 0.000000 6.444983 2.128658 2.762733 1.103812 4.137132 2.179519 3.208203 2.790805 4.797923 5.132958 4.432997 5.136090 4.114693 3.467663 2.635041 4.627859 4.044358 4.859575 6.981917 1.775592 0.000000 7.470846 2.093808 3.378515 2.589607 3.901609 3.585555 1.092044 4.570467 3.426530 5.320170 2.192763 6.129664 5.802850 3.692185 4.902843 5.051058 5.992927 6.056845 8.523358 2.121002 3.405379 0.000000 4.632243 2.746886 2.193831 2.595005 3.479879 2.681987 4.104680 1.090986 4.673092 3.937864 4.920058 3.445606 2.146948 3.656154 2.809417 4.491068 3.841445 4.571239 4.952395 3.681617 2.270007 4.757018 0.000000 4.963844 3.910416 3.476414 5.419914 2.187591 6.212187 3.423958 4.663506 1.094710 2.723959 2.167943 4.124212 4.912959 6.134147 7.416477 7.275015 8.389106 8.327423 6.405214 5.788835 5.872282 4.344870 5.628556 0.000000 2.557318 4.640580 3.479212 5.992392 2.187066 6.558379 4.887201 3.941262 2.738098 1.093851 4.127220 2.159516 3.444114 6.670915 7.430001 7.617130 8.297145 8.380933 4.034299 6.730517 6.153385 5.970075 5.031389 2.514977 0.000000 7.025158 3.395830 3.927684 4.628383 3.455708 5.551015 2.161712 5.350494 2.179380 4.663439 1.091665 5.896179 6.170680 5.388249 6.919144 6.647839 7.940913 7.825905 8.350840 4.510843 5.317376 2.512017 5.986915 2.527730 4.857794 0.000000 2.773159 4.622932 3.428545 4.953554 3.929189 4.988884 5.826168 2.149499 5.361365 3.447199 6.160710 2.200696 1.093524 5.657612 4.986249 6.244888 5.653732 6.246233 2.607933 6.033774 4.598950 6.713214 2.449894 5.991717 4.347365 7.241917 0.000000 7.192822 2.818620 3.578848 2.790237 4.382329 2.189618 3.017230 4.210619 4.502514 5.503180 3.907345 5.924527 5.350091 1.097237 3.447916 2.170333 3.924328 3.438455 7.994641 3.022265 3.841850 3.059694 4.153489 5.418916 6.287696 4.497968 6.040865 0.000000 7.340974 4.019235 4.376262 2.738373 5.823173 2.185274 5.176326 3.776039 6.697874 6.571980 6.428602 6.182445 4.853574 3.445498 1.097934 3.921886 2.175234 3.439804 7.486219 3.339664 2.379693 5.274353 2.741345 7.765875 7.658213 7.330055 4.881806 4.360809 0.000000 8.383071 5.096059 5.543598 4.736191 6.363844 3.442086 5.498959 5.694249 6.691514 7.185726 6.298500 7.299231 6.591413 2.174823 3.918870 1.094830 3.439109 2.178704 8.902075 5.052538 5.595787 5.509994 5.405891 7.510297 7.962879 6.858699 6.984447 2.492433 5.016703 0.000000 8.520663 5.850468 6.095491 4.711369 7.434946 3.443916 6.924094 5.391661 8.330892 8.040394 8.107934 7.519622 6.207083 3.921920 2.175828 3.440083 1.094752 2.179092 8.460940 5.251472 4.723192 6.986283 4.427979 9.347910 9.089824 8.973254 6.024740 5.019043 2.499314 4.345460 0.000000 8.990701 6.262036 6.558320 5.452775 7.658206 3.929259 7.054094 6.180702 8.333961 8.302692 8.063141 8.007463 6.964981 3.441501 3.440428 2.179779 2.178987 1.094687 9.121847 5.903277 5.933396 7.083871 5.522877 9.248322 9.223644 8.791648 6.985465 4.339813 4.343198 2.510191 2.511503 0.000000 2.049680 7.527517 6.126627 8.303077 5.716595 8.441934 8.397336 5.375301 6.897398 4.410043 8.148575 3.321367 3.984491 8.824305 8.610222 9.336756 9.144747 9.492383 1.097841 9.329679 8.048079 9.448188 6.044353 6.952292 4.467592 9.073380 3.703063 8.953464 8.582088 9.825667 9.500538 10.085705 0.000000 2.137604 6.567802 5.227954 7.144014 5.162523 7.040873 7.589576 4.256126 6.487217 4.106620 7.581283 2.801652 2.921766 7.395153 7.085396 7.766513 7.482636 7.810897 1.105080 8.223265 6.936036 8.579951 4.753337 6.780487 4.532318 8.586015 2.417550 7.659113 7.127468 8.279670 7.802882 8.352361 1.802689 0.000000 2.137483 6.554069 5.221006 7.125509 5.158809 7.354186 7.576621 4.251250 6.483603 4.105552 7.573670 2.799270 2.918636 7.982762 7.388232 8.585205 8.045228 8.617270 1.105111 8.151848 6.693515 8.562472 4.760093 6.779826 4.533567 8.578620 2.421439 8.238318 7.189705 9.242706 8.336084 9.294330 1.802786 1.819315 0.000000 0.5291394 0.2532909 0.1915420 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= 216 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9622 LenP2D= 31424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.844967401960 -785.924333726591 -0.079366324631 -785.989997140757 -0.065663414166 -785.550372596997 0.439624543760 -786.047817398384 -0.497444801387 -786.085977119221 -0.038159720837 -786.088669563085 -0.002692443864 -786.088860121948 -0.000190558863 -786.088893218039 -0.000033096092 -786.088898122813 -0.000004904773 -786.089208477200 -0.000310354387 -786.089209058874 -0.000000581674 -786.089208905229 0.000000153645 -786.089209120007 -0.000000214778 -786.089209123780 -0.000000003773 -786.089209124312 -0.000000000532 -786.089209124486 -0.000000000174 -786.089209124466 0.000000000020 -786.089209124 18 7.835314920340e+02 -4.479427165019e+03 1.574763279530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54589400e-01 4.77819188e-01 6.27474681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012733541 0.022022217 -0.013802409 -0.029885722 0.014108197 0.021318368 0.006568496 -0.020667424 0.002655167 -0.014814157 0.002039184 0.015492438 0.016791488 -0.004357408 -0.006979257 0.015592788 0.002168858 0.010870384 -0.008554514 0.016130555 0.001177050 0.011616288 -0.021601438 0.001022152 0.000231249 0.019605616 -0.007370811 0.014070087 -0.000063018 -0.006557297 0.011443130 0.012812626 -0.010878039 0.013138522 0.003657597 -0.007441014 -0.035333192 -0.004092272 0.018283283 -0.008927058 0.005648435 -0.012581653 -0.000698678 -0.011955530 0.005047189 -0.004342529 0.005316122 -0.008592010 -0.005020432 -0.011590070 0.002510710 -0.008308272 -0.006856838 -0.008074873 0.016185024 -0.022929830 0.000368559 0.000844803 0.006551214 0.001289376 0.002205942 -0.005498167 -0.000336045 -0.003459308 -0.000220758 0.003221590 -0.006009198 0.000995833 0.001594212 0.004654620 0.000856578 -0.002291033 0.003193685 0.001276284 -0.001924529 -0.002612092 0.004149063 -0.000228359 0.004119693 -0.003699841 -0.000649301 0.005061684 0.007829006 -0.000150364 0.002984531 -0.002504165 0.006138571 -0.002078720 0.002883929 -0.004673575 -0.001957980 -0.005503164 0.001170637 -0.003686134 -0.002825783 -0.003687928 0.003814896 0.002718574 -0.002775286 -0.006337429 -0.004402924 0.000060965 -0.003225052 -0.002001261 0.006773131 0.035333192 0.009876518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.112641238000 -786.112737506520 -0.000096268520 -786.112736419535 0.000001086985 -786.112710955208 0.000025464327 -786.112710883989 0.000000071219 -786.112711283524 -0.000000399535 -786.112711514815 -0.000000231291 -786.112711523723 -0.000000008908 -786.112711524610 -0.000000000887 -786.112711524732 -0.000000000122 -786.112711524759 -0.000000000027 -786.112711525 11 7.821446031379e+02 -4.432554549361e+03 1.552421844940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.923895 -14.245827 -10.117768 -10.114885 -10.112104 -10.093428 -10.082645 -10.080015 -10.071688 -10.062657 -10.061930 -10.061576 -10.047886 -10.041412 -10.022600 -10.022566 -10.016091 -10.015705 -10.013694 -1.103411 -1.079673 -0.936355 -0.909616 -0.891935 -0.849677 -0.840332 -0.826579 -0.788331 -0.775947 -0.770301 -0.741246 -0.721992 -0.698626 -0.664273 -0.653824 -0.640768 -0.624458 -0.619106 -0.587674 -0.583891 -0.575953 -0.564811 -0.551832 -0.539690 -0.533407 -0.532016 -0.525193 -0.519501 -0.506424 -0.496411 -0.493768 -0.489215 -0.484935 -0.481709 -0.467540 -0.460496 -0.438366 -0.430812 -0.420326 -0.415968 -0.412727 -0.405448 -0.375670 -0.339169 -0.338544 -0.332752 -0.256454 -0.198102 -0.173430 -0.157902 -0.151471 -0.111391 -0.076152 -0.069150 -0.049141 -0.035693 -0.030677 -0.028221 -0.021995 -0.019323 -0.015811 -0.008754 0.002572 0.009159 0.016915 0.025980 0.026927 0.033994 0.038657 0.043530 0.053781 0.059013 0.064512 0.065565 0.074457 0.080921 0.095862 0.100847 0.103383 0.106500 0.120601 0.121195 0.129675 0.136521 0.136975 0.153087 0.157950 0.159706 0.167183 0.170231 0.180737 0.183120 0.188101 0.192634 0.199692 0.206868 0.210656 0.216917 0.223499 0.227467 0.229287 0.240798 0.241799 0.242997 0.249360 0.252787 0.263504 0.270917 0.273778 0.281744 0.284779 0.288409 0.293223 0.297059 0.308706 0.313669 0.318809 0.321265 0.330683 0.342250 0.356071 0.362837 0.378830 0.390378 0.405276 0.416329 0.428969 0.433452 0.452345 0.464406 0.470639 0.486182 0.497807 0.516182 0.522205 0.538374 0.543574 0.548226 0.562925 0.576462 0.595465 0.602005 0.633175 0.656545 0.667425 0.684322 0.731351 0.739051 0.757563 0.767646 0.782298 0.807846 0.810009 0.814547 0.836476 0.841370 0.854545 0.869754 0.890722 0.900455 0.917004 0.927354 0.939185 0.945826 0.972479 0.976316 1.014117 1.024305 1.033517 1.053724 1.072776 1.075723 1.104961 1.136632 1.166814 1.188342 1.238804 1.246122 1.295804 1.337854 1.382151 1.405753 1.668333 22.119537 22.204409 22.297837 22.377000 22.399547 22.407646 22.419941 22.441336 22.447155 22.481919 22.524863 22.544160 22.564496 22.573494 22.592373 22.637199 22.663001 31.339532 41.430083 29.115958 22.045224 15.954728 15.954205 15.956254 15.956625 15.953351 15.954061 15.954244 15.953404 15.958014 15.953936 15.952816 15.955415 15.954051 15.955436 15.955627 15.955694 15.955984 2.548728 1.896842 1.578167 1.535141 1.548506 1.734571 1.608313 1.625351 1.605792 1.637404 1.660507 1.585596 1.705035 1.470486 1.397095 1.462325 1.465633 1.268158 1.635555 1.189124 1.381373 1.300746 1.461311 1.236426 1.229067 1.334881 1.339312 1.284274 1.291956 1.346517 1.373951 1.358260 1.176395 1.229723 1.528182 1.180866 1.440202 1.126697 1.122021 1.425098 1.425544 1.371034 2.132869 1.308781 1.147366 1.263758 1.702336 1.600342 1.588922 1.540115 1.459981 1.377598 1.786498 2.007271 1.790879 1.486098 1.378234 1.481641 1.829427 1.360985 1.325178 1.377403 1.352868 1.315574 1.467953 1.382963 1.341527 1.283805 1.425096 1.258530 1.315194 1.839056 1.541977 1.257634 1.279110 1.414682 1.093065 1.180077 1.469631 1.594129 1.339242 1.547854 1.115202 1.249072 1.365658 1.543591 1.604191 1.626663 1.347215 1.279402 1.672714 1.466864 1.578447 1.674751 1.643101 1.572647 1.670762 1.976976 1.688840 1.816624 1.743655 1.992031 2.008075 1.506643 1.510003 1.719417 1.795535 1.867020 2.076507 1.489555 2.025669 1.709324 1.768075 1.861733 1.893428 1.749801 1.814952 1.829733 1.709295 2.152255 1.823026 2.133797 1.657681 1.810057 2.180546 2.591677 1.976142 1.774223 2.152658 2.029967 2.469362 3.294218 2.058001 2.183944 3.246532 2.157111 2.013698 2.048251 2.465750 2.023776 2.058549 2.268562 2.536063 2.202668 2.356800 2.750142 2.371326 2.576790 2.833861 2.812639 2.891221 2.763718 2.795083 2.890291 2.861743 2.908433 2.705645 3.004586 2.921889 2.776460 2.893350 2.976558 2.829846 2.961774 2.516641 2.759112 2.668260 2.689050 2.895903 2.742202 2.888883 2.839659 2.595837 2.691870 2.642675 2.796476 2.900005 2.755782 2.858908 2.899001 2.952359 3.433220 3.333375 5.371265 57.409775 57.407141 57.405816 57.408913 57.392249 57.408335 57.398324 57.403379 57.405697 57.399832 57.397274 57.395957 57.395368 57.396519 57.395959 57.383009 57.381889 80.070266 105.841430 7.821446031379D+02 PT1861.500S 2017-08-29T08:29:09.000+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 35 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.206023 -0.054950 0.287953 -0.671880 0.421258 0.571841 -0.207713 -0.330106 -0.280307 -0.517569 -0.218927 0.377433 -0.402049 -0.354052 -0.453582 -0.242176 -0.214289 -0.229436 -0.565940 0.280537 0.282115 0.310397 0.270036 0.289208 0.288778 0.277062 0.289178 0.236190 0.245389 0.252304 0.255078 0.259481 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85935 0.94771 0.89888 1.12368 1.04051 1.26602 0.31673 0.20467 0.44539 1.15929 0.83088 0.83944 0.71808 1.00411 1.00890 1.04094 0.13543 0.05680 0.32407 1.17432 0.81388 0.75958 0.37551 0.83051 0.92064 0.83744 -0.03741 -0.06956 0.13467 1.17432 0.81408 0.73336 0.73986 0.80166 0.94077 0.90053 0.12060 0.22330 0.14950 1.17434 0.81387 0.75808 0.42781 0.89724 0.91915 0.80097 -0.16852 -0.14937 0.12943 1.17436 0.81405 0.75257 0.36964 0.82365 0.88198 0.89107 0.11619 -0.14266 -0.19618 1.17441 0.81410 0.77371 0.47540 0.95618 0.82980 0.79393 0.12746 0.05839 0.16749 1.17433 0.81397 0.75295 0.54695 0.93152 0.89946 0.80119 0.11317 0.02087 0.22058 1.17445 0.81394 0.76592 0.56657 0.92208 0.91986 0.74429 0.13223 0.03233 0.19300 1.17430 0.81400 0.74751 0.59936 0.91467 0.90843 0.81456 0.14807 0.17647 0.21337 1.17434 0.81414 0.75395 0.54900 0.88055 0.96161 0.78992 -0.03406 0.13497 0.17129 1.17447 0.81396 0.77984 0.31706 0.80684 0.91999 0.80411 0.01146 -0.11051 0.14659 1.17436 0.81401 0.75350 0.58022 0.88221 0.95474 0.77965 0.05051 0.14858 0.20869 1.17437 0.81404 0.75061 0.55388 0.81555 0.90654 0.89547 0.18664 0.19822 0.06175 1.17438 0.81406 0.75111 0.56268 0.81881 0.88056 0.91516 0.20856 0.09881 0.20880 1.17442 0.81412 0.75805 0.53635 0.79506 0.88378 0.92204 0.15637 0.01800 0.15924 1.17442 0.81414 0.75796 0.53466 0.79740 0.90984 0.89402 0.15936 0.16527 0.00594 1.17444 0.81414 0.75903 0.54682 0.80421 0.89174 0.90073 0.20176 0.07280 0.06022 1.17436 0.81429 0.75118 0.70181 0.99001 0.66964 0.97365 0.22491 0.04909 0.18172 0.50983 0.23652 0.50988 0.21654 0.50971 0.21230 0.51202 0.20638 0.50904 0.20729 0.50599 0.20691 0.50698 0.22123 0.51073 0.21535 0.51604 0.25368 0.51443 0.24144 0.51332 0.23854 0.51320 0.23590 0.51272 0.23277 0.50921 0.21543 0.51017 0.25163 0.51018 0.25203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235270 -0.117940 0.260428 -0.597964 0.397017 0.515339 -0.170865 -0.274982 -0.264673 -0.510725 -0.195712 0.336198 -0.346464 -0.357063 -0.432929 -0.217436 -0.213013 -0.225883 -0.530674 0.253648 0.273584 0.277997 0.281598 0.283665 0.287102 0.271783 0.273921 0.230275 0.244132 0.248145 0.250894 0.254513 0.275360 0.238196 0.237798 1.00000 4.99030786e-01 5.59426153e-01 5.93536702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2684 1.4219 1.5086 2.4304 -74.6575 -63.9017 -101.0599 -5.8646 -2.2598 -1.2532 5.2155 15.9713 -21.1869 -5.8646 -2.2598 -1.2532 45.1163 38.7838 -5.0589 38.1249 -72.5990 -32.6977 -27.1810 -0.5269 -4.7217 -13.3524 -4432.0662 -1692.8498 -523.8400 -151.7688 111.7024 -122.4140 -79.7591 70.5396 -69.5335 -743.7303 -817.6226 -444.0691 6.5330 -42.8182 -7.4107 0 -786.1127115 9.235E-9 4.603E-5 3.8776332,11.8742954,-15.7519286,-4.3601567,-1.6801279,-0.9317601 C01 [X(C17H16N1O1)] 0.3965609 0.6575124 0.555889 @ 0.000021521 0.000019148 -0.000054144 -0.000063543 -0.000034680 0.000017741 -0.000073014 0.000035731 0.000065027 0.000157432 0.000083857 -0.000094452 -0.000013872 -0.000014554 -0.000013396 -0.000032912 -0.000098793 -0.000029469 -0.000016466 -0.000082195 0.000073615 -0.000113224 0.000072799 0.000010403 0.000076359 -0.000033759 -0.000018011 0.000047389 0.000001201 0.000001323 -0.000040206 0.000090643 -0.000041340 -0.000045631 -0.000030538 0.000024084 0.000135265 -0.000015183 -0.000073516 0.000075548 0.000053338 0.000031018 0.000038144 0.000088461 0.000088037 -0.000022991 0.000027946 -0.000022887 -0.000025582 -0.000031490 -0.000046738 -0.000005243 -0.000036539 0.000003633 -0.000072971 -0.000007326 0.000054852 -0.000030535 -0.000017493 0.000076495 -0.000000101 -0.000038206 -0.000001762 0.000005847 0.000018627 -0.000048742 -0.000031863 -0.000041565 0.000033604 -0.000004568 0.000021845 -0.000002278 0.000003816 0.000004371 -0.000004131 0.000041593 0.000010392 0.000018986 -0.000054341 -0.000005895 0.000044384 -0.000014442 0.000000022 -0.000029559 0.000011944 -0.000014095 -0.000014665 0.000001842 -0.000005450 -0.000016941 -0.000009804 -0.000008393 0.000002789 -0.000013684 -0.000005041 -0.000001843 0.000025502 -0.000018498 -0.000004933 0.000016303 0.000006390 -0.000027344 0.000026489 0.000004922 0.000000161 234.18799999999987 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000114294 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 1 1 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13573.inp" -scrdir="/scratch/" chk=000114294-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 000114294 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000054 0.110826 0.029235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.8753945652 222 520 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632243 0.000000 4.227742 1.406302 0.000000 6.577063 1.510477 2.533420 0.000000 3.677396 2.457511 1.452792 3.855623 0.000000 6.860542 2.545259 3.221980 1.525002 4.550391 0.000000 6.403031 1.363434 2.414161 2.466754 2.810318 3.489777 0.000000 3.749813 2.477246 1.422815 2.934496 2.480791 3.255999 3.723778 0.000000 4.851112 2.815711 2.484275 4.325317 1.432614 5.148910 2.425134 3.780462 0.000000 2.362015 3.751987 2.481532 5.014731 1.419236 5.554088 4.229284 2.847539 2.489538 0.000000 6.100544 2.425175 2.837061 3.790347 2.452686 4.720468 1.412683 4.259747 1.396449 3.758134 0.000000 1.377852 4.257114 2.851554 5.216208 2.453974 5.565445 5.076048 2.466026 3.772712 1.405975 4.906565 0.000000 2.490648 3.743356 2.444330 4.331165 2.835689 4.544718 4.858363 1.396797 4.267927 2.455840 5.096040 1.437203 0.000000 7.198885 3.051446 3.705181 2.563886 4.761613 1.416721 3.636399 3.974602 5.157947 5.775400 4.681398 5.944540 5.133613 0.000000 7.278855 3.733455 4.158174 2.537183 5.560896 1.416658 4.815110 3.719823 6.357426 6.370129 6.047385 6.087383 4.845690 2.447974 0.000000 7.895699 4.418324 4.887274 3.857003 5.893419 2.451368 5.018421 4.912937 6.361687 6.741725 5.976738 6.756326 5.896632 1.411804 2.824042 0.000000 7.977887 4.917335 5.244758 3.841035 6.561966 2.453719 5.930026 4.716993 7.371987 7.264961 7.100056 6.890945 5.656775 2.827192 1.412790 2.446751 0.000000 8.264479 5.195080 5.550806 4.358257 6.705728 2.834574 6.015739 5.234394 7.374541 7.430212 7.071576 7.194855 6.134516 2.449961 2.448099 1.414473 1.413418 0.000000 1.478102 6.549908 5.163562 7.252281 4.921315 7.378023 7.496636 4.318437 6.201654 3.731440 7.373840 2.468685 2.921978 7.817108 7.524877 8.355858 8.093151 8.489051 0.000000 7.550228 2.100167 3.389835 1.104149 4.549893 2.174985 2.471812 3.989578 4.720673 5.824915 3.880625 6.178160 5.380403 2.969003 3.160562 4.254858 4.389838 4.833097 8.292484 0.000000 6.444984 2.128658 2.762733 1.103812 4.137132 2.179519 3.208203 2.790805 4.797923 5.132959 4.432996 5.136091 4.114693 3.467663 2.635041 4.627859 4.044358 4.859575 6.981918 1.775591 0.000000 7.470846 2.093808 3.378515 2.589607 3.901609 3.585555 1.092043 4.570466 3.426529 5.320169 2.192763 6.129664 5.802849 3.692185 4.902843 5.051058 5.992927 6.056844 8.523358 2.121002 3.405379 0.000000 4.632243 2.746885 2.193831 2.595005 3.479879 2.681987 4.104680 1.090986 4.673092 3.937864 4.920058 3.445606 2.146948 3.656154 2.809417 4.491067 3.841446 4.571239 4.952395 3.681616 2.270008 4.757018 0.000000 4.963844 3.910416 3.476414 5.419914 2.187591 6.212187 3.423958 4.663506 1.094710 2.723959 2.167943 4.124212 4.912959 6.134147 7.416477 7.275015 8.389106 8.327423 6.405214 5.788835 5.872282 4.344870 5.628556 0.000000 2.557318 4.640581 3.479213 5.992393 2.187066 6.558380 4.887201 3.941262 2.738098 1.093851 4.127220 2.159517 3.444114 6.670915 7.430001 7.617130 8.297146 8.380933 4.034299 6.730518 6.153385 5.970075 5.031389 2.514977 0.000000 7.025158 3.395831 3.927684 4.628382 3.455708 5.551015 2.161711 5.350494 2.179380 4.663439 1.091665 5.896179 6.170680 5.388250 6.919144 6.647839 7.940913 7.825905 8.350840 4.510843 5.317376 2.512017 5.986914 2.527730 4.857794 0.000000 2.773160 4.622931 3.428545 4.953553 3.929189 4.988884 5.826168 2.149498 5.361365 3.447199 6.160709 2.200696 1.093524 5.657611 4.986248 6.244887 5.653731 6.246232 2.607934 6.033773 4.598949 6.713213 2.449893 5.991717 4.347365 7.241916 0.000000 7.192822 2.818620 3.578848 2.790237 4.382330 2.189618 3.017230 4.210619 4.502514 5.503180 3.907345 5.924527 5.350091 1.097237 3.447916 2.170333 3.924328 3.438454 7.994641 3.022265 3.841850 3.059694 4.153489 5.418916 6.287697 4.497968 6.040864 0.000000 7.340974 4.019234 4.376261 2.738373 5.823173 2.185274 5.176325 3.776038 6.697874 6.571980 6.428601 6.182444 4.853574 3.445497 1.097934 3.921886 2.175234 3.439804 7.486219 3.339664 2.379693 5.274352 2.741344 7.765875 7.658213 7.330054 4.881805 4.360809 0.000000 8.383071 5.096058 5.543598 4.736191 6.363844 3.442086 5.498959 5.694248 6.691513 7.185726 6.298499 7.299230 6.591412 2.174822 3.918870 1.094830 3.439109 2.178704 8.902076 5.052539 5.595786 5.509993 5.405891 7.510297 7.962880 6.858699 6.984446 2.492432 5.016703 0.000000 8.520663 5.850468 6.095491 4.711370 7.434946 3.443917 6.924094 5.391660 8.330892 8.040394 8.107934 7.519622 6.207083 3.921920 2.175828 3.440084 1.094753 2.179093 8.460940 5.251472 4.723192 6.986283 4.427979 9.347910 9.089825 8.973254 6.024740 5.019043 2.499314 4.345460 0.000000 8.990701 6.262036 6.558320 5.452775 7.658206 3.929259 7.054094 6.180701 8.333960 8.302692 8.063141 8.007463 6.964980 3.441501 3.440427 2.179779 2.178986 1.094687 9.121847 5.903277 5.933395 7.083871 5.522876 9.248322 9.223644 8.791648 6.985464 4.339813 4.343197 2.510191 2.511503 0.000000 2.049680 7.527517 6.126627 8.303078 5.716595 8.441934 8.397336 5.375302 6.897398 4.410043 8.148575 3.321367 3.984492 8.824305 8.610221 9.336755 9.144748 9.492383 1.097840 9.329679 8.048080 9.448187 6.044353 6.952292 4.467592 9.073380 3.703064 8.953464 8.582088 9.825667 9.500538 10.085704 0.000000 2.137605 6.567802 5.227954 7.144015 5.162523 7.040874 7.589577 4.256127 6.487217 4.106621 7.581283 2.801652 2.921767 7.395153 7.085396 7.766513 7.482636 7.810897 1.105080 8.223265 6.936036 8.579951 4.753337 6.780488 4.532318 8.586016 2.417551 7.659114 7.127468 8.279670 7.802882 8.352362 1.802688 0.000000 2.137483 6.554068 5.221006 7.125509 5.158808 7.354186 7.576621 4.251250 6.483603 4.105552 7.573669 2.799269 2.918636 7.982762 7.388231 8.585204 8.045228 8.617270 1.105111 8.151847 6.693515 8.562472 4.760092 6.779826 4.533567 8.578620 2.421439 8.238318 7.189704 9.242706 8.336084 9.294330 1.802786 1.819315 0.000000 C17H16NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,18,16,17,11,14,15,9,13,8,7,10,4,6,5,12,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:35ONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s3;s5;s5;s7s9;s1s10;s8s12;s6;s6;s14;s15;s16s17;s1;s4;s4;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5291394 0.2532909 0.1915420 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9622 LenP2D= 31424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.16D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.876697724694 -785.945200794773 -0.068503070079 -786.001587448592 -0.056386653819 -785.592335122555 0.409252326037 -786.078247428375 -0.485912305820 -786.107234756159 -0.028987327784 -786.112465350476 -0.005230594317 -786.112731481651 -0.000266131176 -786.112773481295 -0.000041999644 -786.112780664008 -0.000007182713 -786.112674198854 0.000106465154 -786.112674435560 -0.000000236706 -786.112674322912 0.000000112648 -786.112674591343 -0.000000268431 -786.112674608965 -0.000000017622 -786.112674609351 -0.000000000387 -786.112674609470 -0.000000000119 -786.112674609465 0.000000000005 -786.112674609 18 7.821448220017e+02 -4.432554874236e+03 1.552421983060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 7.88D+02 1.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.37D+02 1.88D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.26D-01 9.06D-02. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.00D-04 1.83D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.40D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.64D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.20D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.491 12.959 235.174 -7.491 15.388 130.741 402.407 53.613 538.638 -34.634 57.942 263.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2809.400S 2017-08-29T08:41:02.000+02:00 -18.92390 -14.24582 -10.11777 -10.11489 -10.11211 -10.09342 -10.08264 -10.08001 -10.07169 -10.06266 -10.06193 -10.06158 -10.04789 -10.04141 -10.02259 -10.02255 -10.01608 -10.01570 -10.01368 -1.10342 -1.07967 -0.93636 -0.90962 -0.89193 -0.84968 -0.84033 -0.82658 -0.78833 -0.77595 -0.77030 -0.74125 -0.72199 -0.69863 -0.66427 -0.65382 -0.64077 -0.62446 -0.61911 -0.58766 -0.58389 -0.57595 -0.56481 -0.55183 -0.53969 -0.53341 -0.53202 -0.52519 -0.51950 -0.50642 -0.49641 -0.49377 -0.48921 -0.48494 -0.48171 -0.46754 -0.46050 -0.43836 -0.43080 -0.42033 -0.41596 -0.41272 -0.40545 -0.37567 -0.33917 -0.33854 -0.33275 -0.25646 -0.19810 -0.17344 -0.15790 -0.15147 -0.11139 -0.07616 -0.06914 -0.04914 -0.03569 -0.03067 -0.02822 -0.02199 -0.01932 -0.01581 -0.00876 0.00258 0.00916 0.01693 0.02599 0.02693 0.03401 0.03867 0.04353 0.05379 0.05901 0.06451 0.06557 0.07445 0.08094 0.09587 0.10085 0.10339 0.10651 0.12061 0.12118 0.12968 0.13654 0.13698 0.15309 0.15797 0.15971 0.16717 0.17024 0.18075 0.18315 0.18810 0.19265 0.19970 0.20687 0.21067 0.21692 0.22352 0.22747 0.22929 0.24079 0.24179 0.24299 0.24934 0.25279 0.26350 0.27093 0.27377 0.28174 0.28478 0.28848 0.29321 0.29706 0.30871 0.31369 0.31885 0.32126 0.33068 0.34227 0.35608 0.36284 0.37883 0.39038 0.40528 0.41632 0.42899 0.43346 0.45236 0.46441 0.47063 0.48617 0.49780 0.51619 0.52219 0.53837 0.54355 0.54822 0.56290 0.57645 0.59544 0.60200 0.63316 0.65654 0.66742 0.68433 0.73135 0.73905 0.75756 0.76765 0.78230 0.80786 0.81002 0.81455 0.83648 0.84140 0.85454 0.86976 0.89072 0.90046 0.91702 0.92733 0.93921 0.94582 0.97249 0.97631 1.01412 1.02429 1.03352 1.05372 1.07277 1.07572 1.10497 1.13664 1.16682 1.18833 1.23880 1.24613 1.29580 1.33785 1.38215 1.40577 1.66832 22.11953 22.20442 22.29783 22.37700 22.39955 22.40765 22.41994 22.44134 22.44716 22.48192 22.52486 22.54416 22.56450 22.57350 22.59237 22.63719 22.66301 31.33954 41.43007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235228 -0.118003 0.260567 -0.597840 0.396971 0.515394 -0.170793 -0.274980 -0.264750 -0.510800 -0.195745 0.335944 -0.346293 -0.356994 -0.432999 -0.217422 -0.213037 -0.225871 -0.530661 0.253624 0.273547 0.277966 0.281627 0.283679 0.287139 0.271793 0.273946 0.230201 0.244131 0.248131 0.250898 0.254490 0.275360 0.238201 0.237808 1.00000 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 19 O N C C C C C C C C C C C C C C C C C -0.235228 -0.118003 0.260567 -0.070670 0.396971 0.515394 0.107173 0.006647 0.018929 -0.223661 0.076047 0.335944 -0.072347 -0.126794 -0.188868 0.030709 0.037861 0.028620 0.220708 1.00000 -3.87538026e-01 6.99053163e-01 -5.09836348e-01 2.20490905e+02 1.29593699e+01 2.35174240e+02 -7.49079056e+00 1.53877814e+01 1.30741432e+02 -10.0393 -0.0007 -0.0006 -0.0004 5.0758 7.3297 21.7858 37.6553 51.2967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5685 37.6199 51.2925 79.5789 111.1417 156.5688 160.5150 198.0368 209.9042 238.5931 280.5210 303.7117 320.9232 343.5152 400.1467 411.4093 444.1764 459.7605 490.6966 510.5644 537.1714 538.3675 580.7183 615.3466 622.6266 643.8879 679.4669 701.9797 716.2529 747.9481 757.2346 799.6311 813.3185 826.8235 834.7842 852.0722 888.8728 892.9892 917.1837 938.9182 957.5231 966.1786 983.0006 987.6784 990.1967 998.5465 1011.1046 1025.9125 1029.8317 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