Gaussian 09 GINC-KIMIK2035 CBGUSER 000036769 EM64L-G09RevD.01 4-May-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4642.inp" -scrdir="/scratch/" chk=000036769.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 000036769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 3 7 6 12 21 4 6 15 5 16 17 7 8 18 19 9 10 20 11 22 11 13 25 14 23 24 26 27 28 29 30 31 1.4522 1.3713 1.4339 1.4648 1.0195 1.5366 1.5199 1.1 1.4798 1.0937 1.0952 1.3865 1.3828 1.0979 1.098 1.3814 1.3974 1.0852 1.3961 1.0841 1.4049 1.4923 1.0873 1.5148 1.0963 1.0964 1.0953 1.0954 1.0945 1.0951 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 12 1 1 1 4 4 6 3 3 3 5 5 16 4 4 7 2 2 2 3 3 18 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 14 14 23 10 10 10 26 26 27 12 12 12 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 21 21 4 6 15 6 15 15 5 16 17 16 17 17 7 8 8 3 18 19 18 19 19 5 9 9 10 20 20 11 22 22 11 13 13 10 25 25 14 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 103.959 111.7761 110.4369 109.6151 108.7939 108.9194 106.5676 112.5598 109.9196 109.8893 99.1412 111.7313 112.6651 113.252 109.7403 109.9644 109.4887 129.5628 120.8753 111.291 110.9528 110.9948 108.6003 109.0009 105.8176 113.4673 124.5518 121.9725 118.1645 120.5494 121.2842 117.7525 121.4548 120.7924 120.6456 119.7331 119.62 120.5847 119.1113 120.3033 111.4866 109.8934 110.1005 108.509 108.9684 107.7921 111.216 111.0556 110.0587 106.9916 108.6488 108.7705 111.2231 111.1714 110.2927 108.1742 107.9182 107.9332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 12 12 12 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 8 8 4 4 7 7 1 1 5 5 5 5 20 20 7 7 22 22 8 8 13 13 8 8 8 11 11 11 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 3 3 7 7 6 6 6 6 6 6 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 15 5 9 3 18 19 3 18 19 14 23 24 14 23 24 5 16 17 5 16 17 5 16 17 2 18 19 2 18 19 2 18 19 7 8 7 8 7 8 1 9 1 9 10 20 10 20 11 22 11 22 11 13 11 13 10 25 10 25 9 25 9 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 21.7818 144.8093 -96.6895 -12.4685 168.5725 179.5704 -59.3792 57.9808 -58.1102 62.9403 -179.6998 -178.2615 -57.913 60.6717 58.9499 179.2983 -62.1169 -22.0645 -141.7067 93.9074 -142.8786 97.4792 -26.9067 94.2753 -25.3669 -149.7528 179.0975 56.6792 -58.159 -60.1604 177.4214 62.5831 62.7027 -59.7156 -174.5538 14.4418 -168.7049 132.9517 -50.195 -103.7492 73.1041 -2.0005 176.9888 -179.1743 -0.1851 -176.9999 2.5147 -0.4564 179.0581 179.5184 -0.6783 0.644 -179.5526 0.6248 -179.7981 -178.886 0.6911 -0.4648 179.8245 179.7304 0.0198 -0.1653 179.5419 -179.743 -0.0358 28.4182 147.4538 -92.0399 -152.0002 -32.9646 87.5417 -60.7702 59.8419 179.5285 178.071 -61.3169 58.3698 60.9548 -178.4331 -58.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6311 LenP2D= 20996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.58D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00119 0.00255 0.00433 0.00541 0.00884 0.01105 0.01593 0.01796 0.01874 0.02145 0.02205 0.02238 0.02309 0.02351 0.02441 0.03599 0.04404 0.04459 0.04613 0.05158 0.05588 0.05668 0.05684 0.05741 0.06079 0.06425 0.07209 0.07714 0.08303 0.09127 0.09175 0.09441 0.11860 0.12643 0.12750 0.13891 0.15221 0.15879 0.15946 0.16002 0.16012 0.16060 0.16081 0.16118 0.16506 0.20799 0.21566 0.22019 0.22667 0.22889 0.23711 0.24137 0.24658 0.25070 0.27687 0.28569 0.31110 0.32017 0.33172 0.33606 0.33717 0.33847 0.33991 0.34080 0.34115 0.34158 0.34229 0.34231 0.34290 0.34480 0.34534 0.34784 0.35059 0.35368 0.35583 0.35937 0.36652 0.36953 0.40528 0.41930 0.43479 0.44560 0.45212 0.46698 0.48102 0.50193 RFO step: Lambda=-1.47885182D-08. 1 2 0.00098374 0.00000037 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.85783 2.66602 2.79208 2.80013 1.94828 2.94320 2.91302 2.08750 2.87751 2.09105 2.08593 2.67380 2.65206 2.10855 2.09315 2.65097 2.69405 2.07363 2.68108 2.06680 2.68153 2.87357 2.07251 2.90634 2.09303 2.11450 2.09196 2.08595 2.09109 2.09246 2.08639 2.08768 1.85629 2.00701 1.94623 1.93526 1.85665 1.87550 1.84503 1.97742 1.97212 1.92801 1.79177 1.94635 1.91339 1.93628 1.99776 1.87867 1.89610 2.29791 2.08849 1.92319 1.99073 1.89069 1.89362 1.89552 1.86739 1.97257 2.17657 2.13398 2.09421 2.10071 2.08826 2.04641 2.11413 2.12264 2.07164 2.10186 2.10968 2.13162 2.07416 2.07740 1.93447 1.88030 1.96323 1.91346 1.91100 1.85927 1.94624 1.94366 1.94713 1.87665 1.86791 1.87841 1.94072 1.92646 1.93329 1.88591 1.87859 1.89725 -0.28327 1.83975 -2.38419 0.16243 -2.99100 2.96319 -1.18543 0.89183 -1.09762 1.03694 3.11420 3.13238 -1.05739 0.98647 0.90446 2.99788 -1.24145 0.29060 -1.78350 2.42086 -1.76612 2.44297 0.36415 2.30738 0.23329 -1.84554 3.04758 0.85674 -1.16720 -1.18989 2.90245 0.87852 1.04290 -1.14794 3.11131 -0.20085 2.98158 1.88029 -1.22046 -2.27283 0.90960 0.03050 -3.09959 3.13698 0.00689 3.09513 -0.04295 -0.00192 -3.14000 -3.13448 0.01078 -0.00576 3.13950 -0.00370 -3.13966 3.13440 -0.00155 -0.00015 -3.13750 3.13775 0.00041 0.00481 -3.14104 3.14073 -0.00512 1.09393 -3.09290 -0.99368 -2.04190 0.05446 2.15367 -1.08390 1.00892 3.11113 3.12579 -1.06457 1.03763 1.09193 -3.09843 -0.99622 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00005 0.00004 -0.00004 -0.00001 0.00001 -0.00003 0.00003 0.00005 -0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 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0.00024 0.00047 0.00025 0.00048 0.00018 0.00041 0.00001 0.00016 -0.00019 -0.00004 -0.00023 -0.00008 0.00003 0.00018 0.00015 0.00006 -0.00002 -0.00011 0.00004 0.00004 -0.00011 -0.00011 0.00009 -0.00011 0.00018 -0.00002 -0.00010 0.00010 -0.00010 0.00010 -0.00007 0.00000 -0.00005 -0.00007 0.00000 -0.00005 0.00015 0.00015 0.00016 0.00014 0.00013 0.00015 0.00014 0.00014 0.00015 0.00017 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 0.00007 -0.00004 -0.00008 0.00009 -0.00006 0.00002 0.00010 -0.00002 0.00003 0.00002 -0.00007 -0.00005 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00006 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00010 0.00018 0.00005 -0.00009 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00079 0.00091 0.00087 -0.00045 -0.00058 0.00038 0.00039 0.00040 0.00044 0.00046 0.00046 0.00014 0.00017 0.00014 0.00009 0.00012 0.00009 -0.00082 -0.00089 -0.00083 -0.00086 -0.00093 -0.00088 -0.00091 -0.00098 -0.00092 0.00001 0.00002 0.00000 0.00012 0.00012 0.00011 0.00012 0.00013 0.00011 0.00057 0.00060 0.00060 0.00064 0.00050 0.00054 -0.00010 0.00003 -0.00014 -0.00001 -0.00008 -0.00004 -0.00004 -0.00001 0.00024 0.00004 0.00010 -0.00010 -0.00001 -0.00025 -0.00005 -0.00028 -0.00015 -0.00008 0.00005 0.00012 0.00011 0.00004 0.00035 0.00028 0.00042 0.00040 0.00043 0.00018 0.00016 0.00019 0.00012 0.00009 0.00011 0.00011 0.00008 0.00010 0.00011 0.00008 0.00010 2.85800 2.66602 2.79209 2.80010 1.94828 2.94317 2.91295 2.08751 2.87752 2.09104 2.08595 2.67379 2.65204 2.10855 2.09316 2.65098 2.69401 2.07364 2.68109 2.06680 2.68157 2.87357 2.07248 2.90635 2.09304 2.11450 2.09196 2.08590 2.09115 2.09247 2.08638 2.08768 1.85632 2.00702 1.94624 1.93529 1.85672 1.87546 1.84495 1.97751 1.97206 1.92803 1.79187 1.94633 1.91342 1.93629 1.99769 1.87863 1.89614 2.29785 2.08851 1.92318 1.99072 1.89069 1.89364 1.89551 1.86740 1.97262 2.17653 2.13397 2.09422 2.10067 2.08829 2.04639 2.11410 2.12269 2.07162 2.10182 2.10973 2.13163 2.07420 2.07735 1.93447 1.88030 1.96322 1.91348 1.91100 1.85926 1.94622 1.94356 1.94731 1.87670 1.86782 1.87839 1.94071 1.92644 1.93331 1.88590 1.87859 1.89727 -0.28247 1.84066 -2.38332 0.16198 -2.99157 2.96357 -1.18504 0.89222 -1.09718 1.03740 3.11466 3.13253 -1.05722 0.98662 0.90455 2.99799 -1.24136 0.28978 -1.78438 2.42003 -1.76698 2.44204 0.36327 2.30648 0.23231 -1.84646 3.04760 0.85676 -1.16719 -1.18977 2.90258 0.87863 1.04303 -1.14781 3.11142 -0.20029 2.98218 1.88090 -1.21982 -2.27233 0.91014 0.03039 -3.09957 3.13684 0.00688 3.09505 -0.04299 -0.00196 -3.14001 -3.13424 0.01082 -0.00566 3.13939 -0.00371 -3.13990 3.13435 -0.00183 -0.00031 -3.13758 3.13780 0.00053 0.00492 -3.14100 3.14108 -0.00484 1.09435 -3.09249 -0.99325 -2.04172 0.05462 2.15386 -1.08379 1.00901 3.11123 3.12590 -1.06449 1.03773 1.09204 -3.09835 -0.99612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003622 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632141e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 3 7 6 12 21 4 6 15 5 16 17 7 8 18 19 9 10 20 11 22 11 13 25 14 23 24 26 27 28 29 30 31 1.5123 1.4108 1.4775 1.4818 1.031 1.5575 1.5415 1.1047 1.5227 1.1065 1.1038 1.4149 1.4034 1.1158 1.1076 1.4028 1.4256 1.0973 1.4188 1.0937 1.419 1.5206 1.0967 1.538 1.1076 1.1189 1.107 1.1038 1.1066 1.1073 1.1041 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 12 1 1 1 4 4 6 3 3 3 5 5 16 4 4 7 2 2 2 3 3 18 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 14 14 23 10 10 10 26 26 27 12 12 12 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 21 21 4 6 15 6 15 15 5 16 17 16 17 17 7 8 8 3 18 19 18 19 19 5 9 9 10 20 20 11 22 22 11 13 13 10 25 25 14 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 106.3574 114.9929 111.5109 110.882 106.3783 107.4582 105.7127 113.2978 112.994 110.4669 102.6611 111.5178 109.6291 110.9404 114.4631 107.6401 108.6387 131.6607 119.6617 110.1908 114.0603 108.3283 108.4962 108.6054 106.9935 113.0197 124.7084 122.2683 119.9893 120.3621 119.6483 117.2504 121.1308 121.6185 118.696 120.4277 120.8755 122.1328 118.8405 119.0263 110.8368 107.7332 112.4845 109.6333 109.4921 106.5285 111.5113 111.3637 111.5623 107.5239 107.0235 107.6251 111.195 110.378 110.7692 108.0544 107.6355 108.7044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 12 12 12 21 21 21 6 6 6 21 21 21 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 8 8 4 4 7 7 1 1 5 5 5 5 20 20 7 7 22 22 8 8 13 13 8 8 8 11 11 11 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 3 3 7 7 6 6 6 6 6 6 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 15 5 9 3 18 19 3 18 19 14 23 24 14 23 24 5 16 17 5 16 17 5 16 17 2 18 19 2 18 19 2 18 19 7 8 7 8 7 8 1 9 1 9 10 20 10 20 11 22 11 22 11 13 11 13 10 25 10 25 9 25 9 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -16.23 105.4097 -136.6042 9.3064 -171.3715 169.7785 -67.9202 51.0978 -62.889 59.4123 178.4303 179.4723 -60.5838 56.5207 51.8218 171.7658 -71.1298 16.6501 -102.1868 138.7053 -101.191 139.9721 20.8642 132.2034 13.3665 -105.7415 174.6136 49.0876 -66.8754 -68.1756 166.2983 50.3353 59.7539 -65.7722 178.2648 -11.5081 170.8321 107.7328 -69.9271 -130.2236 52.1165 1.7473 -177.5937 179.7355 0.3945 177.3378 -2.4607 -0.1102 -179.9088 -179.5924 0.6177 -0.3303 179.8798 -0.2121 -179.889 179.5879 -0.089 -0.0087 -179.7652 179.7801 0.0236 0.2753 -179.9686 179.9507 -0.2932 62.6775 -177.2099 -56.9338 -116.9923 3.1203 123.3964 -62.103 57.8071 178.2545 179.0946 -60.9954 59.4521 62.5631 -177.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694529 0.000000 1.452206 2.439002 0.000000 2.430576 2.971350 1.536566 0.000000 2.305881 4.341571 2.296399 1.479838 0.000000 2.418714 1.433904 1.519865 2.542233 3.594408 0.000000 1.371325 4.588412 2.224908 2.341196 1.386460 3.484959 0.000000 3.599668 5.559089 3.659812 2.590141 1.382816 4.933122 2.408770 0.000000 2.436703 5.940807 3.563622 3.661286 2.420496 4.761845 1.381391 2.827586 0.000000 4.119569 6.724368 4.594528 3.812652 2.385197 5.909824 2.754236 1.397425 2.432877 0.000000 3.672143 6.884631 4.557079 4.226701 2.766302 5.839546 2.377685 2.434770 1.396093 1.404931 0.000000 4.818730 1.464843 3.755716 4.320868 5.667721 2.400062 5.825464 6.879774 7.133009 8.027403 8.136289 0.000000 5.611481 8.047972 6.021464 5.085558 3.756342 7.326620 4.246446 2.499640 3.792667 1.492281 2.504627 9.351149 0.000000 6.126027 2.462896 4.900732 5.207693 6.656116 3.744692 7.023767 7.752280 8.377333 9.006774 9.280555 1.514786 10.240937 0.000000 2.056660 2.723664 1.099984 2.173179 2.834893 2.158119 2.757820 4.088237 3.975024 4.985782 4.940709 4.083904 6.371972 5.072818 0.000000 3.304463 3.104410 2.191242 1.093660 2.159595 3.122002 3.185014 2.927759 4.442030 4.246702 4.856277 4.502224 5.362757 5.110300 2.359665 0.000000 2.998081 2.944799 2.203988 1.095233 2.117619 2.630922 2.959438 3.002674 4.207389 4.230095 4.712486 4.065968 5.410912 4.926237 3.056364 1.792646 0.000000 2.622838 2.094584 2.140037 3.477868 4.336896 1.097867 3.917757 5.715060 5.051145 6.551972 6.275101 2.664096 8.016192 4.078228 2.470589 4.042288 3.683900 0.000000 2.640877 2.095178 2.145267 2.796421 3.702033 1.097970 3.573789 4.963621 4.759550 5.881917 5.797135 2.653842 7.268101 4.053433 3.058623 3.584664 2.500671 1.751568 0.000000 4.454056 5.772814 4.223389 2.884680 2.148314 5.393701 3.393230 1.085180 3.912624 2.169183 3.424800 7.072546 2.726095 7.763156 4.612095 2.913885 3.134606 6.286655 5.430259 0.000000 3.966336 1.019527 2.640561 3.274202 4.608618 2.028901 4.855683 5.807393 6.195971 6.971017 7.135535 2.046436 8.283511 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85933 0.94590 0.90416 0.99231 1.16087 1.29718 0.17814 0.34051 0.43217 1.15931 0.83100 0.83646 0.75059 0.94732 1.16502 0.95668 0.10707 0.38475 0.11169 1.17440 0.81391 0.74613 0.55212 0.84154 0.79377 0.93202 0.01358 0.04863 0.16058 1.17418 0.81414 0.72584 0.63120 0.88153 0.89534 0.94177 0.08019 0.13266 0.27135 1.17425 0.81389 0.75321 0.34171 0.92444 0.91912 0.80634 -0.07054 -0.13393 0.22378 1.17425 0.81418 0.73463 0.60585 0.85719 0.88447 0.93161 0.06601 0.15633 0.22664 1.17432 0.81380 0.77427 0.27322 0.84092 0.91811 0.83671 -0.04843 0.06383 0.17596 1.17431 0.81395 0.74634 0.56018 0.92538 0.94087 0.78539 0.14237 0.26183 0.24264 1.17428 0.81408 0.74739 0.52272 0.91555 0.94975 0.79515 0.02480 0.17708 0.25290 1.17434 0.81404 0.75623 0.34709 0.91314 0.91567 0.77946 -0.16554 -0.22232 0.20804 1.17436 0.81406 0.75125 0.53498 0.93325 0.91970 0.77704 0.19027 0.04255 0.25119 1.17428 0.81430 0.73487 0.58543 0.81940 0.91785 0.91718 0.03665 0.13186 0.19192 1.17415 0.81429 0.72512 0.71653 0.90340 0.92171 0.92959 0.18363 0.22318 0.23399 1.17421 0.81432 0.72682 0.66904 0.90619 0.90520 0.91800 0.18497 0.18274 0.21173 0.52369 0.25707 0.51453 0.24556 0.51372 0.23252 0.52248 0.26381 0.51739 0.25603 0.52151 0.22477 0.51355 0.24809 0.51772 0.23198 0.52058 0.26356 0.52263 0.29183 0.52037 0.24182 0.51508 0.26365 0.51452 0.26354 0.51316 0.25388 0.51548 0.28076 0.51237 0.25349 0.51408 0.27277 1.3700 0.8763 -0.6114 1.7374 -72.5083 -85.3658 -83.9902 -2.1278 -2.3568 -0.1146 8.1131 -4.7444 -3.3687 -2.1278 -2.3568 -0.1146 -18.8096 -6.0049 -2.9691 -25.5175 -16.0545 0.3367 6.4225 -2.1040 -0.5528 1.8649 -4907.4382 -653.2207 -154.5459 3.8552 -4.0536 12.6582 -2.9768 -9.8516 3.9698 -975.1840 -884.3169 -143.3505 3.6906 -1.1510 -1.2160 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776691 0.000000 1.512296 2.476182 0.000000 2.457861 3.099949 1.557473 0.000000 2.356590 4.260288 2.404996 1.522714 0.000000 2.462124 1.477506 1.541506 2.588645 3.358990 0.000000 1.410798 4.521142 2.340753 2.387006 1.414914 3.267954 0.000000 3.663561 5.407658 3.791741 2.670058 1.403409 4.611764 2.436576 0.000000 2.492411 5.807215 3.700031 3.732833 2.467656 4.468565 1.402834 2.858588 0.000000 4.220886 6.540488 4.772456 3.925632 2.449914 5.547897 2.816211 1.425631 2.483567 0.000000 3.743915 6.683519 4.708381 4.307976 2.808619 5.463593 2.409041 2.447187 1.418769 1.419007 0.000000 4.956138 1.481764 3.829842 4.378086 5.371905 2.495727 5.619914 6.379918 6.786800 7.445972 7.599846 0.000000 5.740927 7.841849 6.224130 5.224085 3.844242 6.947107 4.336820 2.557449 3.874124 1.520626 2.557444 8.659690 0.000000 6.247079 2.486408 4.950610 5.296527 6.474167 3.840294 6.905433 7.410960 8.146106 8.595991 8.897794 1.537970 9.733052 0.000000 2.100509 2.736923 1.104659 2.233865 3.265923 2.188005 3.151807 4.636037 4.458156 5.631355 5.531575 4.176281 7.078008 5.100501 0.000000 3.083263 3.736296 2.216845 1.106538 2.178870 3.452060 3.054227 3.090645 4.330399 4.362292 4.832072 5.100724 5.559665 5.810911 2.406703 0.000000 3.316259 2.687603 2.190711 1.103829 2.220174 2.603033 3.234424 3.049394 4.522059 4.393334 4.959617 3.767333 5.543131 4.545678 2.873555 1.784136 0.000000 2.592317 2.184557 2.170844 3.523451 4.116136 1.115797 3.657364 5.405024 4.680644 6.169004 5.842311 2.891160 7.615803 4.281811 2.549186 4.325952 3.692889 0.000000 2.740366 2.106935 2.166250 2.745153 3.128034 1.107647 3.116170 4.176396 4.156790 5.013921 4.982025 2.673449 6.332288 4.111435 3.090084 3.790111 2.590497 1.787262 0.000000 4.531341 5.646903 4.357546 2.976692 2.174964 5.111630 3.435520 1.097317 3.955898 2.187289 3.442999 6.559373 2.761808 7.410357 5.143477 3.217937 3.060981 6.031757 4.676709 0.000000 4.067969 1.030988 2.729284 3.508884 4.812163 2.088798 5.003901 6.038748 6.329072 7.198957 7.295948 2.085096 8.540906 2.650406 2.557002 3.898647 3.261402 2.510322 2.983100 6.280799 0.000000 2.780605 6.298078 4.205639 4.562073 3.459237 4.870082 2.179578 3.952264 1.093703 3.477800 2.199112 7.233748 4.755742 8.656287 4.848023 5.152234 5.383615 4.832599 4.634312 5.049573 6.756135 0.000000 5.072863 2.102886 4.074535 4.379293 5.148284 2.736531 5.484383 5.978180 6.548096 6.978285 7.207142 1.107585 8.087802 2.176419 4.666387 5.228724 3.651793 3.264121 2.445942 6.113998 2.972128 7.059761 0.000000 5.162075 2.171594 4.250930 5.088852 5.969919 2.784888 5.970835 7.049294 7.039052 7.995825 7.968906 1.118945 9.266005 2.183081 4.539029 5.855321 4.638626 2.733120 3.003490 7.357382 2.556977 7.328195 1.784360 0.000000 4.650664 7.702072 5.733077 5.402456 3.905334 6.434486 3.403419 3.439295 2.171831 2.174077 1.096724 8.563704 2.753348 9.899938 6.533775 5.907533 6.046262 6.719876 5.914842 4.347060 8.323366 2.521355 8.133977 8.870575 0.000000 6.220498 8.297567 6.612352 5.475765 4.219872 7.493607 4.854423 2.902500 4.514136 2.184565 3.275720 9.211518 1.107020 10.189231 7.359475 5.596788 5.825820 8.220930 6.986682 2.857494 8.920953 5.415099 8.702584 9.889629 3.495757 0.000000 6.250848 8.635937 6.933137 6.090018 4.629410 7.627162 4.845723 3.476633 4.075846 2.180297 2.658431 9.424905 1.103839 10.579127 7.790933 6.465733 6.476537 8.185980 6.982760 3.832351 9.343286 4.767347 8.836296 9.945943 2.391003 1.783209 0.000000 6.222264 7.841184 6.532420 5.456334 4.195686 7.065608 4.856145 2.865064 4.542343 2.184850 3.312680 8.507960 1.106556 9.516632 7.456968 5.878622 5.558065 7.800563 6.338378 2.790155 8.620012 5.454698 7.826984 9.157361 3.554357 1.779668 1.783987 0.000000 6.471393 2.779180 5.148805 5.654642 6.947651 4.164531 7.296784 7.994446 8.582983 9.205107 9.440968 2.196092 10.413024 1.107284 5.061881 6.032979 5.038063 4.462070 4.681772 8.033882 2.511414 9.032276 3.105787 2.553178 10.458808 10.820453 11.262462 10.283538 0.000000 6.401124 2.731626 5.009561 5.032966 6.256795 4.130851 6.902881 7.067309 8.180472 8.332460 8.801816 2.183315 9.375075 1.104069 5.187689 5.440463 4.154388 4.801919 4.336700 6.914368 2.948041 8.810098 2.525357 3.104160 9.834530 9.745824 10.288910 9.112005 1.789640 0.000000 7.124082 3.446787 5.908794 6.255397 7.334996 4.671450 7.743169 8.202784 8.916164 9.334111 9.632395 2.188796 10.416044 1.104753 6.125753 6.834288 5.457484 5.012465 4.788446 8.184693 3.685568 9.399961 2.521601 2.509886 10.596802 10.928241 11.235276 10.117036 1.785432 1.794922 0.000000 1.5292606 0.2915884 0.2662777 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= 170 170 170 171 171 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6362 LenP2D= 21085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.337613417164 -596.435169945894 -0.097556528730 -596.603875243921 -0.168705298026 -596.608586371900 -0.004711127979 -596.620918650066 -0.012332278166 -596.621571099081 -0.000652449015 -596.621581767130 -0.000010668049 -596.621584875021 -0.000003107891 -596.621589596141 -0.000004721120 -596.621589655159 -0.000000059018 -596.621589807167 -0.000000152008 -596.621589876203 -0.000000069036 -596.621589880788 -0.000000004585 -596.621589880908 -0.000000000120 -596.621589880933 -0.000000000025 -596.621589880927 0.000000000006 -596.621589881 16 5.946921107363e+02 -3.119961090150e+03 1.063040055646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39017005e-01 3.44750513e-01 -2.40550888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009041756 -0.020302674 0.003937500 0.007474024 0.019383740 0.003974404 0.038191934 0.011565460 -0.002098725 0.003119633 -0.001137554 -0.004596615 -0.007162095 0.016010861 -0.000760949 -0.014098169 -0.018384957 0.001470985 -0.019628623 -0.006473287 0.003937413 0.001696397 0.000630221 0.000052177 -0.006157848 -0.015968125 0.001980273 -0.014993054 0.002823076 -0.001394140 -0.002094366 0.000134747 0.000929211 0.002743336 0.006331079 -0.001116658 -0.006930292 0.003770940 -0.002913921 0.004753530 0.004763747 0.000091853 0.000791953 0.000387519 -0.008031057 0.003636703 0.004666951 -0.000862595 0.007954235 0.003415641 0.003562223 0.001417983 -0.015527584 -0.000824033 -0.001201944 0.003516554 0.005445674 -0.000937690 0.007336494 -0.000873552 0.000966041 0.003623872 -0.010289011 0.000978868 -0.007177200 0.000074848 -0.004338775 -0.001398226 0.005882871 0.006965869 -0.013894428 0.001219559 -0.006014606 -0.001031322 -0.000010620 -0.000161007 0.006451794 -0.000760555 -0.006339085 -0.002191924 -0.000036820 -0.005501484 0.003833441 0.006485242 0.001927162 0.000736807 -0.007473037 -0.002945331 0.004915159 0.000859715 0.006844944 -0.000810824 0.002138343 0.038191934 0.007991978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.638919058345 -596.638975028900 -0.000055970555 -596.639004302187 -0.000029273287 -596.639004544630 -0.000000242443 -596.639004607274 -0.000000062643 -596.639004662875 -0.000000055601 -596.639004669622 -0.000000006747 -596.639004669779 -0.000000000158 -596.639004669828 -0.000000000048 -596.639004669829 -0.000000000001 -596.639004670 10 5.935571475258e+02 -3.101301279712e+03 1.054476380529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778354 -13.983978 -9.955838 -9.944898 -9.921663 -9.919953 -9.904026 -9.903138 -9.901387 -9.896690 -9.895964 -9.895621 -9.886937 -9.885036 -0.958266 -0.824530 -0.768750 -0.718266 -0.693264 -0.677808 -0.650990 -0.616880 -0.592685 -0.548280 -0.542337 -0.530082 -0.507688 -0.444387 -0.438000 -0.430903 -0.422793 -0.407750 -0.396561 -0.386986 -0.376319 -0.365232 -0.358959 -0.350306 -0.343374 -0.331686 -0.329713 -0.321450 -0.314814 -0.311526 -0.306826 -0.299769 -0.296411 -0.275160 -0.255065 -0.213654 -0.173868 -0.172843 -0.030547 -0.012517 0.045616 0.074336 0.088336 0.096751 0.100317 0.104399 0.106955 0.115511 0.121096 0.134548 0.140623 0.144583 0.154686 0.161604 0.165202 0.167248 0.173701 0.175214 0.178846 0.182232 0.186725 0.189983 0.193182 0.205862 0.210447 0.226489 0.232191 0.242380 0.244925 0.253554 0.269850 0.272064 0.279036 0.289166 0.294242 0.301657 0.311047 0.324456 0.325798 0.328201 0.339655 0.347777 0.361466 0.372660 0.379797 0.384710 0.391000 0.402190 0.410667 0.416737 0.422800 0.434602 0.439325 0.451725 0.451848 0.464763 0.473647 0.480531 0.513254 0.531817 0.538900 0.554474 0.582776 0.589674 0.633076 0.642728 0.659073 0.688245 0.722872 0.737358 0.771802 0.778884 0.804937 0.841681 0.856743 0.890706 0.903926 0.924581 0.951447 0.959492 0.962601 0.975580 0.984247 1.000193 1.015970 1.031517 1.043441 1.057413 1.072208 1.079709 1.085936 1.101282 1.111142 1.126098 1.152175 1.174290 1.201319 1.205973 1.243337 1.283598 1.310680 1.335178 1.418137 1.439511 1.540328 1.804544 22.310759 22.496775 22.538837 22.549208 22.590519 22.618545 22.626674 22.640383 22.660854 22.682640 22.720654 22.801395 31.500263 41.579262 29.116660 22.049324 15.959160 15.954250 15.959946 15.957939 15.953722 15.956799 15.955991 15.954447 15.955392 15.955285 15.957121 15.956247 2.424937 1.753519 1.554564 1.568889 1.558526 1.514312 1.610530 1.502053 1.598623 1.323251 1.485758 1.477278 1.535641 1.204100 1.435367 1.214553 1.100319 1.216183 1.351099 1.075152 1.336981 0.967916 1.205157 1.305802 1.261957 1.219992 1.363810 1.216969 1.230881 1.373787 1.246174 1.671871 1.323904 1.873088 1.504413 1.158820 1.730050 1.640062 1.369375 1.610455 1.921160 1.253580 1.276759 1.059131 1.255179 1.483437 1.172617 1.162319 1.193618 1.372658 1.410345 1.172736 1.376697 1.162704 1.011403 1.266930 1.316334 1.045217 1.212803 1.224868 1.553473 1.172695 1.325916 1.114335 1.554174 1.112913 1.190428 1.505381 1.317505 1.482080 1.670746 1.403544 1.537868 1.213448 1.469467 1.226340 1.459404 1.364511 1.602650 1.784321 1.956228 2.099614 1.596166 1.850291 2.062975 1.670125 1.774880 2.168029 1.889434 2.037289 2.136768 1.995034 1.955756 2.317266 1.723223 2.480634 1.843003 2.279386 1.879480 1.676852 1.740517 2.155878 1.976521 2.015884 2.585564 3.022103 2.213886 2.382580 2.422183 2.483174 2.369556 2.284662 2.339137 2.684092 2.760937 2.992967 3.069829 2.874876 2.925430 2.980429 2.955728 3.061081 2.904837 2.908089 2.790977 2.920480 2.831028 2.544687 2.539212 2.724935 2.834330 2.662323 2.688689 2.603459 2.654222 2.630799 2.953980 2.638558 2.766920 2.582785 2.711596 2.926603 2.928314 2.905553 3.520346 5.381607 57.409380 57.408000 57.412700 57.413172 57.410251 57.385948 57.402768 57.385303 57.389336 57.383220 57.395066 57.383785 80.073449 105.840767 5.935571475258D+02 PT5138.500S Thu May 4 21:22:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242870 -0.249898 -0.076704 -0.548196 0.247729 -0.451157 0.177292 -0.593243 -0.373696 0.479860 -0.388640 -0.323727 -0.825598 -0.693199 0.219242 0.239914 0.253759 0.213713 0.226582 0.253726 0.238360 0.250294 0.215867 0.185548 0.237808 0.221277 0.221934 0.232967 0.203763 0.234143 0.213151 0.00000 -9.91995 -9.90403 -9.90314 -9.90139 -9.89669 -9.89596 -9.89562 -9.88694 -9.88504 -0.95827 -0.82453 -0.76875 -0.71827 -0.69326 -0.67781 -0.65099 -0.61688 -0.59268 -0.54828 -0.54234 -0.53008 -0.50769 -0.44439 -0.43800 -0.43090 -0.42279 -0.40775 -0.39656 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85928 0.94967 0.91962 0.98845 1.14296 1.27394 0.21369 0.36062 0.43848 1.15936 0.83103 0.83337 0.75924 0.94941 1.16938 0.92296 0.13948 0.40716 0.12223 1.17453 0.81390 0.74834 0.58311 0.79996 0.78012 0.93534 0.03953 0.04742 0.15727 1.17424 0.81417 0.72268 0.66754 0.87255 0.88721 0.92791 0.10535 0.15184 0.22915 1.17434 0.81398 0.75195 0.38639 0.88665 0.90464 0.81572 -0.01331 -0.14106 0.17512 1.17434 0.81421 0.73444 0.61940 0.82856 0.89302 0.91090 0.07953 0.20482 0.14678 1.17444 0.81387 0.77283 0.33236 0.83091 0.89921 0.81408 -0.00877 0.03426 0.16033 1.17436 0.81400 0.74541 0.58231 0.89075 0.93311 0.79809 0.11441 0.24696 0.22834 1.17433 0.81414 0.74724 0.53292 0.88402 0.94155 0.80807 0.06588 0.16451 0.22822 1.17440 0.81410 0.75440 0.38046 0.87856 0.90414 0.79449 -0.11858 -0.19745 0.15559 1.17441 0.81409 0.75202 0.54925 0.90190 0.91042 0.79166 0.20206 0.06063 0.24935 1.17435 0.81434 0.73359 0.60245 0.86241 0.91671 0.84182 0.08973 0.16230 0.12084 1.17420 0.81432 0.72285 0.73269 0.89501 0.91644 0.91687 0.19513 0.22704 0.22351 1.17425 0.81435 0.72531 0.68381 0.88980 0.90305 0.91424 0.16595 0.19144 0.22501 0.51946 0.25339 0.51136 0.25595 0.50605 0.22993 0.51222 0.26613 0.51360 0.26328 0.51605 0.24306 0.50645 0.24989 0.51246 0.24253 0.51625 0.27046 0.51334 0.30236 0.51668 0.25459 0.50855 0.26451 0.51165 0.26617 0.50892 0.26599 0.51043 0.28620 0.50887 0.26027 0.50970 0.27604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279131 -0.293616 -0.079516 -0.552649 0.245572 -0.405998 0.176481 -0.527735 -0.360864 0.459889 -0.405802 -0.318549 -0.818065 -0.687211 0.227152 0.232692 0.264016 0.221644 0.223120 0.240888 0.243656 0.245014 0.213289 0.184301 0.228733 0.226933 0.222173 0.225094 0.203369 0.230860 0.214260 0.00000 6.65261509e-01 4.38577270e-01 1.06648723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6909 1.1148 0.2711 2.0434 -72.3752 -85.0944 -84.3466 -2.6136 -3.7203 -1.2425 8.2302 -4.4890 -3.7412 -2.6136 -3.7203 -1.2425 -16.0303 -1.0346 21.9383 -24.8094 -11.8940 18.0077 3.9222 1.9331 14.5971 5.1832 -4424.6040 -686.8591 -391.1634 -21.4913 -38.5526 0.2204 -83.4195 9.4037 -72.2849 -881.1959 -829.1763 -193.8418 -11.5783 5.4068 -8.0774 0 -596.6390047 7.069E-9 9.934E-6 6.1189156,-3.3374525,-2.7814631,-1.9431422,-2.7659853,-0.9237925 C01 [X(C12H17N1O1)] 0.6652615 0.4385773 0.1066487 @ -0.000007686 -0.000036365 -0.000009306 0.000008928 0.000002383 0.000006067 0.000017285 0.000034344 0.000008604 0.000009844 -0.000014899 -0.000002916 -0.000014560 0.000011032 0.000014386 -0.000007116 -0.000007621 -0.000009445 -0.000009629 0.000008178 0.000011370 -0.000007987 -0.000011730 -0.000003965 0.000010695 -0.000010202 0.000006754 -0.000020533 -0.000004618 -0.000019924 -0.000007155 -0.000016062 -0.000016732 -0.000003411 0.000001383 0.000001480 0.000003093 -0.000019858 -0.000003933 0.000003243 0.000003666 0.000008037 0.000001350 0.000000759 -0.000000181 0.000003889 0.000000893 0.000004065 0.000000820 0.000004862 -0.000000196 -0.000000459 0.000003185 0.000002092 -0.000001942 0.000001351 0.000000925 0.000005218 0.000005328 -0.000003969 -0.000000302 0.000001970 0.000002300 0.000004513 -0.000001319 -0.000007148 -0.000003870 -0.000000887 0.000003692 -0.000001944 0.000000858 0.000003992 0.000005089 0.000009283 -0.000007756 0.000004757 0.000004937 -0.000002065 0.000022374 0.000003392 -0.000012270 -0.000012229 0.000026776 0.000011333 -0.000001200 0.000001118 0.000004817 -0.000001072 -0.000002208 0.000005723 -0.000000002 0.000000072 0.000004166 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000036769 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6054.inp" -scrdir="/scratch/" chk=000036769-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 000036769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000121 0.000034 0.068691 0.023472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.045741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.6287664300 174 404 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776691 0.000000 1.512296 2.476182 0.000000 2.457860 3.099948 1.557473 0.000000 2.356590 4.260288 2.404996 1.522714 0.000000 2.462124 1.477507 1.541506 2.588645 3.358990 0.000000 1.410798 4.521142 2.340753 2.387006 1.414914 3.267954 0.000000 3.663561 5.407657 3.791741 2.670057 1.403409 4.611764 2.436576 0.000000 2.492411 5.807215 3.700031 3.732833 2.467656 4.468564 1.402833 2.858588 0.000000 4.220886 6.540488 4.772456 3.925632 2.449914 5.547896 2.816211 1.425631 2.483567 0.000000 3.743916 6.683518 4.708381 4.307975 2.808619 5.463593 2.409041 2.447187 1.418769 1.419007 0.000000 4.956138 1.481764 3.829842 4.378086 5.371905 2.495727 5.619915 6.379917 6.786800 7.445972 7.599846 0.000000 5.740927 7.841849 6.224130 5.224085 3.844242 6.947107 4.336821 2.557450 3.874124 1.520627 2.557444 8.659690 0.000000 6.247078 2.486408 4.950610 5.296527 6.474167 3.840294 6.905433 7.410959 8.146106 8.595990 8.897794 1.537970 9.733052 0.000000 2.100509 2.736922 1.104659 2.233864 3.265923 2.188004 3.151807 4.636037 4.458157 5.631355 5.531575 4.176281 7.078009 5.100500 0.000000 3.083263 3.736296 2.216845 1.106538 2.178870 3.452059 3.054228 3.090645 4.330400 4.362292 4.832072 5.100723 5.559666 5.810911 2.406702 0.000000 3.316259 2.687603 2.190710 1.103829 2.220174 2.603033 3.234424 3.049393 4.522059 4.393333 4.959616 3.767333 5.543131 4.545678 2.873554 1.784136 0.000000 2.592317 2.184557 2.170844 3.523450 4.116135 1.115797 3.657363 5.405024 4.680643 6.169003 5.842311 2.891160 7.615803 4.281812 2.549185 4.325952 3.692889 0.000000 2.740366 2.106935 2.166250 2.745153 3.128034 1.107647 3.116171 4.176396 4.156790 5.013921 4.982025 2.673449 6.332288 4.111435 3.090084 3.790111 2.590497 1.787261 0.000000 4.531342 5.646903 4.357547 2.976693 2.174965 5.111631 3.435520 1.097317 3.955898 2.187289 3.442999 6.559373 2.761808 7.410357 5.143477 3.217937 3.060981 6.031757 4.676710 0.000000 4.067970 1.030988 2.729284 3.508884 4.812163 2.088798 5.003901 6.038749 6.329073 7.198957 7.295948 2.085096 8.540906 2.650407 2.557002 3.898647 3.261403 2.510322 2.983101 6.280800 0.000000 2.780605 6.298078 4.205639 4.562072 3.459236 4.870082 2.179577 3.952264 1.093703 3.477800 2.199111 7.233748 4.755741 8.656287 4.848024 5.152235 5.383615 4.832599 4.634313 5.049573 6.756136 0.000000 5.072863 2.102886 4.074535 4.379293 5.148284 2.736531 5.484383 5.978179 6.548096 6.978285 7.207142 1.107587 8.087802 2.176419 4.666387 5.228724 3.651792 3.264121 2.445941 6.113998 2.972128 7.059761 0.000000 5.162076 2.171595 4.250931 5.088853 5.969919 2.784889 5.970836 7.049294 7.039052 7.995825 7.968906 1.118944 9.266005 2.183080 4.539029 5.855321 4.638626 2.733121 3.003490 7.357382 2.556977 7.328196 1.784360 0.000000 4.650664 7.702072 5.733078 5.402456 3.905334 6.434487 3.403420 3.439295 2.171832 2.174077 1.096724 8.563704 2.753348 9.899938 6.533775 5.907534 6.046262 6.719876 5.914842 4.347060 8.323367 2.521355 8.133977 8.870575 0.000000 6.220498 8.297566 6.612352 5.475765 4.219872 7.493606 4.854423 2.902500 4.514136 2.184564 3.275720 9.211518 1.107019 10.189230 7.359475 5.596788 5.825820 8.220929 6.986682 2.857493 8.920953 5.415099 8.702583 9.889629 3.495757 0.000000 6.250849 8.635937 6.933138 6.090019 4.629411 7.627162 4.845724 3.476634 4.075846 2.180298 2.658432 9.424905 1.103839 10.579127 7.790934 6.465734 6.476538 8.185980 6.982761 3.832351 9.343287 4.767347 8.836296 9.945944 2.391003 1.783209 0.000000 6.222264 7.841183 6.532420 5.456333 4.195686 7.065607 4.856144 2.865064 4.542343 2.184849 3.312679 8.507960 1.106556 9.516632 7.456967 5.878622 5.558064 7.800562 6.338378 2.790154 8.620012 5.454697 7.826983 9.157360 3.554356 1.779668 1.783987 0.000000 6.471392 2.779179 5.148804 5.654641 6.947650 4.164531 7.296784 7.994445 8.582982 9.205106 9.440968 2.196092 10.413023 1.107284 5.061880 6.032978 5.038062 4.462069 4.681772 8.033882 2.511413 9.032275 3.105787 2.553177 10.458808 10.820452 11.262462 10.283537 0.000000 6.401124 2.731626 5.009561 5.032966 6.256795 4.130852 6.902881 7.067309 8.180472 8.332460 8.801816 2.183315 9.375076 1.104068 5.187689 5.440462 4.154388 4.801919 4.336700 6.914369 2.948042 8.810099 2.525358 3.104160 9.834531 9.745824 10.288911 9.112005 1.789639 0.000000 7.124081 3.446786 5.908793 6.255397 7.334995 4.671450 7.743168 8.202783 8.916163 9.334111 9.632395 2.188795 10.416044 1.104752 6.125752 6.834287 5.457484 5.012464 4.788445 8.184693 3.685567 9.399961 2.521601 2.509885 10.596801 10.928240 11.235276 10.117036 1.785431 1.794921 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,13,12,11,9,8,4,6,10,5,3,7,2,1/CRV:4.3,5.3,6.3,9.3,10.3,12.3/rA:31ONCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s1s5;s5;s7;s8;s9s10;s2;s10;s12;s3;s4;s4;s6;s6;s8;s2;s9;s12;s12;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5292606 0.2915884 0.2662777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6362 LenP2D= 21085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.383981476697 -596.469351046138 -0.085369569441 -596.620972759576 -0.151621713437 -596.625045522162 -0.004072762587 -596.637986270430 -0.012940748268 -596.638715286799 -0.000729016369 -596.638729780365 -0.000014493566 -596.638735884250 -0.000006103885 -596.639027985130 -0.000292100880 -596.639028114340 -0.000000129210 -596.639028238052 -0.000000123712 -596.639028313717 -0.000000075665 -596.639028327182 -0.000000013465 -596.639028327479 -0.000000000297 -596.639028327498 -0.000000000019 -596.639028327522 -0.000000000023 -596.639028328 16 5.935569906602e+02 -3.101300974768e+03 1.054476189350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.51D+02 6.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 6.97D+01 1.83D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.15D-01 3.68D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.79D-05 5.94D-04. 50 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.95D-09 9.63D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 4.78D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 5.16D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.72D-15 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.805 9.136 130.383 -16.764 9.812 100.829 277.159 23.053 254.677 -44.057 29.651 173.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.300S Thu May 4 21:28:42 2017 -18.77836 -13.98397 -9.95584 -9.94491 -9.92166 -9.91995 -9.90404 -9.90314 -9.90139 -9.89670 -9.89597 -9.89563 -9.88694 -9.88504 -0.95827 -0.82453 -0.76876 -0.71827 -0.69327 -0.67781 -0.65099 -0.61688 -0.59269 -0.54828 -0.54234 -0.53008 -0.50769 -0.44439 -0.43800 -0.43090 -0.42279 -0.40775 -0.39656 -0.38699 -0.37632 -0.36523 -0.35896 -0.35031 -0.34338 -0.33169 -0.32972 -0.32145 -0.31482 -0.31153 -0.30683 -0.29977 -0.29641 -0.27516 -0.25507 -0.21366 -0.17387 -0.17284 -0.03055 -0.01253 0.04561 0.07434 0.08833 0.09675 0.10031 0.10440 0.10695 0.11551 0.12109 0.13455 0.14062 0.14458 0.15468 0.16160 0.16520 0.16725 0.17370 0.17521 0.17885 0.18223 0.18672 0.18997 0.19317 0.20587 0.21044 0.22650 0.23219 0.24238 0.24492 0.25354 0.26984 0.27206 0.27904 0.28917 0.29424 0.30167 0.31102 0.32445 0.32579 0.32821 0.33965 0.34778 0.36145 0.37266 0.37980 0.38471 0.39099 0.40216 0.41066 0.41674 0.42277 0.43459 0.43934 0.45172 0.45182 0.46476 0.47360 0.48053 0.51326 0.53182 0.53887 0.55447 0.58277 0.58965 0.63308 0.64272 0.65903 0.68825 0.72288 0.73736 0.77181 0.77888 0.80492 0.84167 0.85674 0.89070 0.90393 0.92456 0.95145 0.95948 0.96260 0.97558 0.98424 1.00018 1.01596 1.03151 1.04343 1.05742 1.07220 1.07970 1.08590 1.10127 1.11114 1.12609 1.15218 1.17430 1.20133 1.20596 1.24335 1.28360 1.31069 1.33518 1.41814 1.43951 1.54033 1.80454 22.31075 22.49677 22.53883 22.54920 22.59051 22.61854 22.62667 22.64038 22.66085 22.68263 22.72065 22.80139 31.50027 41.57926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279076 -0.293627 -0.079752 -0.552503 0.245606 -0.405946 0.176339 -0.527577 -0.360890 0.459857 -0.405774 -0.318462 -0.818078 -0.687251 0.227222 0.232674 0.263982 0.221647 0.223137 0.240844 0.243644 0.245006 0.213265 0.184275 0.228715 0.226937 0.222178 0.225105 0.203376 0.230862 0.214265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.279076 -0.049983 0.147470 -0.055847 0.245606 0.038838 0.176339 -0.286733 -0.115884 0.459857 -0.177059 0.079078 -0.143857 -0.038748 0.00000 -6.65224115e-01 4.47148896e-01 6.08613585e-02 1.84805164e+02 9.13556534e+00 1.30383420e+02 -1.67641406e+01 9.81233773e+00 1.00828573e+02 -16.4476 -3.2076 -0.0007 -0.0006 -0.0005 5.8121 24.3182 42.5915 43.8248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0856 41.7032 43.8055 63.3423 101.1580 135.6068 152.5928 182.6591 246.2652 256.8492 281.9232 301.4604 340.4991 399.0003 416.7643 445.2414 461.8614 491.2166 550.4237 600.1535 677.1549 701.4738 714.1956 736.0192 778.2371 807.4179 813.1301 854.0382 878.6350 893.6201 902.7899 917.9947 935.9508 945.1189 996.5960 1035.4058 1044.1203 1047.4565 1076.1549 1091.8325 1106.8965 1115.5660 1135.0297 1146.7803 1185.6437 1200.3202 1219.5978 1242.6853 1254.3113 1266.9209 1279.1428 1289.9134 1317.9446 1341.2939 1375.2509 1381.7250 1392.4876 1398.4751 1438.5010 1447.2349 1463.1590 1470.9734 1472.1634 1478.9805 1479.7175 1480.0221 1484.1833 1498.2550 1609.8114 1625.0444 2866.5388 2902.8566 2970.6257 2979.3174 2993.4312 3003.7319 3013.8265 3042.5159 3046.1615 3062.3554 3071.9242 3078.9316 3093.0313 3119.5078 3126.8215 3168.3410 3415.5299 3.8471 1.6318 1.1659 2.6429 2.8683 2.9845 3.8175 2.7006 1.1422 3.3002 3.4106 2.9805 4.9446 3.0829 2.7917 3.0519 3.0703 4.0462 3.1809 5.4426 1.4943 4.3777 3.5691 4.5263 6.0021 1.1043 1.3733 2.7311 1.4430 1.9617 1.8755 2.9992 1.5773 1.7865 1.4524 3.2832 1.5994 1.5597 1.8886 2.7389 1.4494 1.6773 1.4026 3.1464 1.4307 1.8443 1.5157 1.7669 1.7844 1.4080 1.4373 1.4293 1.3524 1.4098 3.2793 1.5252 1.3097 1.2604 4.6806 1.1853 1.2517 1.0470 1.0553 1.7430 1.1811 1.1446 1.0815 1.0852 7.1487 7.4269 1.0717 1.0687 1.0373 1.0373 1.0645 1.0872 1.0892 1.0894 1.0977 1.0992 1.0979 1.0983 1.1002 1.0919 1.0897 1.0953 1.0738 0.0013 0.0017 0.0013 0.0062 0.0173 0.0323 0.0524 0.0531 0.0408 0.1283 0.1597 0.1596 0.3378 0.2892 0.2857 0.3565 0.3859 0.5752 0.5678 1.1550 0.4037 1.2692 1.0726 1.4447 2.1418 0.4242 0.5350 1.1736 0.6563 0.9230 0.9006 1.4891 0.8141 0.9402 0.8499 2.0738 1.0273 1.0083 1.2887 1.9237 1.0463 1.2299 1.0647 2.4379 1.1849 1.5656 1.3283 1.6076 1.6540 1.3315 1.3856 1.4011 1.3841 1.4944 3.6543 1.7156 1.4963 1.4523 5.7065 1.4628 1.5789 1.3348 1.3475 2.2463 1.5237 1.4772 1.4036 1.4352 10.9151 11.5555 5.1887 5.3057 5.3931 5.4250 5.6202 5.7795 5.8289 5.9414 6.0011 6.0736 6.1044 6.1343 6.2017 6.2602 6.2769 6.4783 7.3806 0.2522 1.2220 0.1390 1.0705 0.1196 3.5747 0.3871 4.8817 0.6972 4.4239 0.7706 5.5284 2.9896 3.5878 6.3269 2.2671 1.7175 5.2893 2.3376 1.9706 68.3532 21.0483 1.8991 9.7157 5.5571 7.5512 50.0478 14.7700 12.9822 4.0936 13.9348 5.8141 11.6500 24.1353 2.8568 0.9174 7.7797 28.4332 5.8473 46.7883 10.0310 14.4928 4.8804 84.4976 17.5887 12.1984 34.0403 70.9718 3.4391 7.9148 5.7458 6.2688 16.2367 3.8055 3.1727 3.3957 26.5192 5.7184 1.0868 32.9761 21.1973 12.8071 15.4570 102.4101 15.5454 12.4770 3.2948 5.4569 0.2833 8.9468 113.9358 83.1094 52.9537 31.4846 20.5326 24.3262 6.0046 64.1022 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