Gaussian 09 GINC-KIMIK2035 CBGUSER 000140583 EM64L-G09RevD.01 13-Jul-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 144.1284 0 1 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32763.inp" -scrdir="/scratch/" chk=000140583.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 000140583 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 2 3 13 14 4 15 16 5 17 18 7 19 20 10 21 22 8 9 23 24 25 26 27 11 28 29 12 30 31 12 32 33 34 1.5304 1.5305 1.0966 1.0967 1.5301 1.0972 1.0971 1.5287 1.0976 1.0976 1.5208 1.0965 1.0966 1.469 1.0961 1.0962 1.5316 1.5297 1.0975 1.097 1.0945 1.0945 1.0944 1.5209 1.0962 1.0956 1.4692 1.0962 1.0962 1.2009 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 7 7 19 3 3 3 10 10 21 8 8 8 9 9 23 4 4 4 25 25 26 6 6 6 11 11 28 6 6 6 12 12 30 8 8 8 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 111.2118 109.573 109.3998 109.7355 109.6346 107.1983 113.3527 109.3279 109.1805 108.949 109.0756 106.7425 111.3791 109.6959 109.4979 109.6369 109.8498 106.6666 113.5359 109.3225 109.3087 108.8671 108.757 106.8313 111.0236 109.8398 109.8309 109.5741 109.4069 107.0806 112.8884 109.3663 109.2873 109.7423 108.4916 106.8823 110.8669 110.8795 110.3527 108.294 108.1833 108.1674 111.38 109.7989 110.5843 109.0727 108.6077 107.2923 112.2501 109.7242 108.901 109.74 109.2584 106.8121 110.9848 110.2584 111.0164 108.0939 108.3149 108.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 5 9 5 9 10 12 10 12 12 10 12 10 29 29 29 29 -1 -1 -2 -2 179.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7351 180.0501 179.868 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 3 3 3 13 13 13 14 14 14 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 6 6 6 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 6 30 31 6 30 31 6 30 31 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 34 -179.0421 -57.2888 59.149 59.4628 -178.784 -62.3462 -57.7896 63.9637 -179.5985 178.4638 56.8996 -59.8381 -60.136 178.2998 61.5622 57.3488 -64.2154 179.047 -178.9176 59.3135 -57.3005 59.1175 -62.6513 -179.2653 -57.0501 -178.819 64.567 178.4317 -60.2201 57.2994 -59.9698 61.3784 178.898 56.9381 178.2863 -64.1941 -60.1358 60.192 -179.9778 61.8863 -177.7859 -57.9557 177.9397 -61.7325 58.0977 29.5456 -92.5538 150.5268 -91.9114 145.9892 29.0698 150.7991 28.6996 -88.2197 -176.9341 -56.01 62.1977 60.5834 -178.4925 -60.2849 -56.1046 64.8194 -176.9729 -62.8629 59.4368 176.0223 59.409 -178.2913 -61.7058 175.8555 -61.8448 54.7407 -60.3042 179.951 60.2203 178.3476 58.6028 -61.1279 61.715 -58.0298 -177.7605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 5936 LenP2D= 19076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00233 0.00346 0.00358 0.00367 0.00379 0.00384 0.00468 0.00490 0.02566 0.03221 0.03459 0.03479 0.03485 0.03541 0.03567 0.03575 0.04047 0.04099 0.04758 0.04797 0.04815 0.04837 0.04856 0.04864 0.04950 0.05262 0.05539 0.05545 0.05589 0.05609 0.06406 0.06654 0.08171 0.08362 0.08421 0.08428 0.08456 0.08568 0.08917 0.12153 0.12163 0.12222 0.12262 0.12267 0.12292 0.12335 0.12832 0.13320 0.15901 0.15988 0.15999 0.16003 0.16017 0.16256 0.21043 0.21626 0.21910 0.21923 0.21931 0.21998 0.22806 0.24105 0.28666 0.29337 0.29410 0.29455 0.29708 0.29904 0.30271 0.32812 0.33691 0.33940 0.33947 0.33986 0.33994 0.34013 0.34047 0.34055 0.34065 0.34069 0.34097 0.34112 0.34116 0.34143 0.34151 0.34231 0.34273 0.34291 0.34296 0.34304 0.34379 0.35009 0.35851 0.36681 1.05765 RFO step: Lambda=-5.87580830D-09. 1 2 3 0.00113896 0.00000119 0.00000000 0.00000050 0.00000021 0.00000021 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 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 A62 A63 A64 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 2.91994 2.91854 2.09844 2.09846 2.92163 2.09782 2.09785 2.93832 2.09303 2.09304 2.91796 2.09618 2.09615 2.78758 2.09649 2.09658 2.91854 2.94150 2.09347 2.09620 2.09092 2.09096 2.08929 2.91717 2.09656 2.09269 2.79156 2.09660 2.09494 2.33569 2.09106 2.08924 2.09148 1.97386 1.90690 1.90679 1.90873 1.90891 1.85486 1.97769 1.90829 1.90842 1.90573 1.90565 1.85398 1.96034 1.91832 1.91811 1.90194 1.90181 1.86051 1.97124 1.90527 1.90524 1.91186 1.91193 1.85464 1.97925 1.90241 1.90169 1.91219 1.91127 1.85273 1.98046 1.91034 1.91038 1.90332 1.88996 1.86584 1.93672 1.93671 1.94678 1.87794 1.88149 1.88144 1.96571 1.90489 1.90092 1.91382 1.91769 1.85760 1.98398 1.90150 1.90575 1.90774 1.90452 1.85603 1.93651 1.94457 1.94032 1.88076 1.87815 1.88071 3.12554 3.14255 3.14009 3.14829 3.13828 -1.01486 1.00823 1.00799 3.13804 -1.12206 -1.01447 1.11558 3.13867 3.13612 1.01554 -1.02679 -1.01780 -3.13838 1.10247 1.00686 -1.11372 3.12714 3.13952 1.00817 -1.01225 1.00805 -1.12330 3.13946 -1.01207 3.13977 1.11934 3.13772 -1.01034 1.00429 -1.01555 1.11958 3.13421 1.00815 -3.13990 -1.12527 -1.04482 1.04214 3.14023 1.08283 -3.11339 -1.01531 3.11072 -1.08551 1.01258 0.38911 -1.73831 2.51785 -1.73641 2.41937 0.39233 2.51506 0.38765 -1.63938 3.13885 -1.01449 1.00687 1.00849 3.13835 -1.12348 -1.03114 1.09872 3.12008 -1.10512 1.02685 3.04713 1.02914 -3.12209 -1.10181 3.05344 -1.09779 0.92250 -1.05025 3.13734 1.03922 3.10814 1.01254 -1.08558 1.07223 -1.02337 -3.12148 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 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00008 -0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00005 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00011 0.00071 0.00071 0.00069 0.00070 0.00070 0.00067 0.00071 0.00071 0.00068 0.00019 0.00021 0.00022 0.00020 0.00021 0.00022 0.00020 0.00022 0.00023 0.00030 0.00030 0.00032 0.00032 0.00033 0.00035 0.00029 0.00030 0.00031 0.00013 0.00014 0.00014 0.00009 0.00010 0.00009 0.00011 0.00012 0.00011 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 -0.00149 -0.00155 -0.00158 -0.00149 -0.00156 -0.00159 -0.00144 -0.00150 -0.00153 0.00009 0.00008 0.00009 0.00012 0.00010 0.00011 0.00014 0.00012 0.00013 0.00027 0.00030 0.00029 0.00026 0.00029 0.00028 0.00019 0.00023 0.00022 0.00041 0.00040 0.00037 0.00042 0.00042 0.00038 0.00043 0.00042 0.00039 0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00002 0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00004 0.00005 -0.00003 0.00000 0.00001 -0.00007 0.00009 -0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00001 0.00005 0.00000 0.00003 0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00008 0.00029 0.00029 0.00031 0.00030 0.00030 0.00032 0.00031 0.00031 0.00033 0.00023 0.00023 0.00020 0.00024 0.00023 0.00020 0.00018 0.00017 0.00015 0.00021 0.00020 0.00020 0.00016 0.00016 0.00016 0.00022 0.00021 0.00021 0.00003 0.00006 -0.00002 0.00005 0.00008 0.00000 0.00005 0.00007 0.00000 0.00026 0.00022 0.00024 0.00025 0.00021 0.00023 0.00028 0.00024 0.00026 -0.00055 -0.00060 -0.00052 -0.00058 -0.00063 -0.00055 -0.00058 -0.00063 -0.00055 0.00006 0.00007 0.00003 -0.00006 -0.00004 -0.00009 -0.00003 -0.00001 -0.00006 -0.00039 -0.00036 -0.00036 -0.00032 -0.00029 -0.00029 -0.00029 -0.00026 -0.00026 0.00049 0.00050 0.00048 0.00048 0.00050 0.00047 0.00045 0.00046 0.00044 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00006 0.00008 -0.00002 -0.00004 0.00004 -0.00006 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00003 0.00007 -0.00002 0.00004 0.00005 -0.00003 0.00000 -0.00005 -0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00002 0.00003 0.00003 0.00100 0.00101 0.00099 0.00100 0.00101 0.00099 0.00102 0.00103 0.00101 0.00043 0.00043 0.00042 0.00043 0.00044 0.00043 0.00038 0.00039 0.00037 0.00050 0.00050 0.00052 0.00049 0.00049 0.00050 0.00051 0.00051 0.00053 0.00017 0.00020 0.00012 0.00015 0.00018 0.00010 0.00015 0.00019 0.00011 0.00042 0.00037 0.00040 0.00039 0.00034 0.00037 0.00040 0.00036 0.00039 -0.00204 -0.00215 -0.00210 -0.00208 -0.00219 -0.00213 -0.00202 -0.00213 -0.00208 0.00015 0.00015 0.00012 0.00006 0.00006 0.00002 0.00011 0.00011 0.00007 -0.00013 -0.00006 -0.00007 -0.00006 0.00000 -0.00001 -0.00009 -0.00002 -0.00003 0.00090 0.00090 0.00085 0.00091 0.00091 0.00086 0.00088 0.00089 0.00083 2.91994 2.91850 2.09845 2.09848 2.92160 2.09783 2.09785 2.93829 2.09304 2.09305 2.91794 2.09618 2.09616 2.78754 2.09651 2.09660 2.91849 2.94152 2.09349 2.09620 2.09093 2.09095 2.08928 2.91717 2.09657 2.09269 2.79154 2.09661 2.09495 2.33569 2.09107 2.08922 2.09146 1.97388 1.90691 1.90683 1.90872 1.90890 1.85482 1.97768 1.90831 1.90843 1.90573 1.90566 1.85395 1.96031 1.91832 1.91814 1.90195 1.90181 1.86051 1.97122 1.90525 1.90525 1.91189 1.91194 1.85463 1.97929 1.90239 1.90168 1.91221 1.91128 1.85267 1.98055 1.91033 1.91034 1.90336 1.88990 1.86582 1.93669 1.93669 1.94681 1.87793 1.88150 1.88146 1.96565 1.90489 1.90090 1.91385 1.91776 1.85757 1.98402 1.90155 1.90572 1.90774 1.90447 1.85601 1.93646 1.94461 1.94029 1.88076 1.87815 1.88075 3.12556 3.14257 3.14012 3.14832 3.13928 -1.01385 1.00923 1.00899 3.13905 -1.12106 -1.01345 1.11661 3.13968 3.13655 1.01597 -1.02638 -1.01737 -3.13794 1.10290 1.00725 -1.11333 3.12751 3.14003 1.00868 -1.01173 1.00854 -1.12281 3.13996 -1.01156 3.14028 1.11987 3.13788 -1.01014 1.00441 -1.01540 1.11976 3.13431 1.00831 -3.13971 -1.12516 -1.04440 1.04252 3.14063 1.08322 -3.11305 -1.01494 3.11112 -1.08515 1.01297 0.38706 -1.74046 2.51575 -1.73848 2.41718 0.39020 2.51304 0.38552 -1.64146 3.13900 -1.01433 1.00699 1.00855 3.13841 -1.12345 -1.03103 1.09882 3.12015 -1.10524 1.02679 3.04706 1.02907 -3.12208 -1.10181 3.05335 -1.09781 0.92246 -1.04935 3.13824 1.04006 3.10905 1.01345 -1.08472 1.07311 -1.02248 -3.12066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004444 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.173576e-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 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 2 3 13 14 4 15 16 5 17 18 7 19 20 10 21 22 8 9 23 24 25 26 27 11 28 29 12 30 31 12 32 33 34 1.5452 1.5444 1.1104 1.1105 1.5461 1.1101 1.1101 1.5549 1.1076 1.1076 1.5441 1.1092 1.1092 1.4751 1.1094 1.1095 1.5444 1.5566 1.1078 1.1093 1.1065 1.1065 1.1056 1.5437 1.1095 1.1074 1.4772 1.1095 1.1086 1.236 1.1065 1.1056 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 7 7 19 3 3 3 10 10 21 8 8 8 9 9 23 4 4 4 25 25 26 6 6 6 11 11 28 6 6 6 12 12 30 8 8 8 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 113.0941 109.2575 109.2512 109.3621 109.3724 106.2755 113.3132 109.3367 109.3447 109.1904 109.1857 106.2251 112.3193 109.9118 109.8997 108.9731 108.9658 106.5993 112.9438 109.1641 109.1622 109.5416 109.5453 106.263 113.4026 109.0 108.9589 109.5603 109.5075 106.1537 113.4721 109.4546 109.4566 109.0523 108.2868 106.9046 110.9658 110.9651 111.5422 107.598 107.8012 107.7988 112.627 109.142 108.915 109.6538 109.8755 106.4324 113.6735 108.9478 109.1914 109.3054 109.121 106.3427 110.9538 111.4158 111.1721 107.7598 107.6099 107.7568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 5 9 5 10 12 10 12 10 12 29 29 29 -1 -1 -2 179.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0548 179.9138 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 3 3 3 13 13 13 14 14 14 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 6 6 6 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 6 30 31 6 30 31 6 30 31 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 179.81 -58.1471 57.7674 57.7536 179.7964 -64.2891 -58.1248 63.9181 179.8326 179.6865 58.1861 -58.831 -58.3157 -179.816 63.1669 57.6891 -63.8112 179.1717 179.8814 57.7641 -57.9979 57.757 -64.3603 179.8777 -57.9873 179.8954 64.1333 179.7779 -57.8883 57.5418 -58.1867 64.1471 179.5772 57.7629 -179.9033 -64.4732 -59.8635 59.7105 179.9217 62.0417 -178.3843 -58.1731 178.2311 -62.1949 58.0163 22.2941 -99.5976 144.2619 -99.4888 138.6195 22.479 144.1024 22.2107 -93.9298 179.8427 -58.1258 57.6896 57.7825 179.814 -64.3705 -59.0798 62.9518 178.7672 -63.3185 58.834 174.5877 58.9651 -178.8825 -63.1288 174.949 -62.8986 52.8551 -60.1748 179.7561 59.5428 178.0833 58.0142 -62.1991 61.4345 -58.6346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530396 0.000000 1.530531 2.525790 0.000000 2.557325 1.530139 3.906077 0.000000 2.526906 3.885857 1.528695 5.083580 0.000000 6.828255 7.538707 5.304720 9.045545 4.922148 0.000000 3.919909 2.552025 5.077672 1.520845 6.404513 9.927734 0.000000 6.500297 6.953810 5.002708 8.483893 5.026878 1.531598 9.197693 0.000000 6.376731 7.337354 4.893836 8.788126 4.139110 1.529703 9.842408 2.551129 0.000000 3.827497 4.996805 2.471071 6.340521 1.469014 3.542998 7.548740 3.837485 2.670127 0.000000 7.454452 7.674068 6.028386 9.183755 6.269150 2.521404 9.707976 1.520942 3.894329 5.183292 0.000000 4.959248 6.017104 3.517952 7.423638 2.669938 2.490088 8.554936 3.046518 1.469202 1.200933 4.456502 0.000000 1.096585 2.160795 2.162987 2.799554 2.769601 7.330363 4.210513 7.009938 6.697790 4.118824 8.083529 5.268353 0.000000 1.096699 2.158666 2.161785 2.783948 2.745934 7.191898 4.210061 7.050889 6.716508 4.118517 7.983319 5.278397 1.765341 0.000000 2.158120 1.097204 2.738705 2.153029 4.154396 7.278842 2.784676 6.687478 7.274357 5.102776 7.235137 6.031653 3.064352 2.509890 0.000000 2.156188 1.097148 2.751265 2.154615 4.177848 7.436160 2.770678 6.667855 7.275027 5.116164 7.370031 6.038711 2.499412 3.061582 1.761007 0.000000 2.163273 2.741562 1.097645 4.173715 2.160907 4.959722 5.177220 4.649608 4.833964 2.721897 5.477044 3.582080 3.069548 2.520818 2.495868 3.062674 0.000000 2.160745 2.761920 1.097647 4.196283 2.163623 5.158329 5.198274 4.599045 4.797579 2.701620 5.640195 3.552254 2.501793 3.067064 3.075610 2.531714 1.760894 0.000000 2.794445 2.157332 4.201670 1.096540 5.208976 9.325980 2.143346 8.913401 9.045195 6.530747 9.614443 7.649423 3.141696 2.571977 2.494031 3.059539 4.371159 4.734181 0.000000 2.778664 2.157213 4.201541 1.096618 5.213423 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17426 0.81421 0.72520 0.60371 0.87035 0.88377 0.92142 0.06052 0.12154 0.20434 1.17427 0.81421 0.72633 0.59703 0.87096 0.87982 0.92159 0.05127 0.12450 0.19783 1.17428 0.81421 0.72767 0.59781 0.86711 0.87244 0.93105 0.05434 0.10554 0.22980 1.17426 0.81426 0.72609 0.58802 0.86780 0.88349 0.92314 0.08002 0.10865 0.20280 1.17421 0.81421 0.72887 0.62099 0.85556 0.90713 0.94405 0.08962 0.13204 0.22585 1.17429 0.81424 0.72839 0.59870 0.91104 0.85245 0.90414 0.16787 0.02167 0.17029 1.17422 0.81433 0.72675 0.66957 0.91142 0.88845 0.92314 0.20292 0.15710 0.23164 1.17425 0.81428 0.72643 0.58883 0.91917 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-1207.8295 -1004.1828 -202.1571 -3.2967 -3.1795 -7.2422 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 0 144.1284 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545166 0.000000 1.544427 2.577766 0.000000 2.582381 1.546058 3.962515 0.000000 2.574278 3.961208 1.554893 5.156623 0.000000 6.972784 7.737438 5.434638 9.254622 5.011909 0.000000 3.960552 2.576016 5.153769 1.544116 6.500170 10.168120 0.000000 6.716274 7.242365 5.200405 8.785659 5.155414 1.544423 9.540968 0.000000 6.492523 7.509672 5.000738 8.957950 4.188202 1.556575 10.050098 2.592917 0.000000 3.896218 5.109980 2.532925 6.447645 1.475122 3.628674 7.685873 3.957353 2.713207 0.000000 7.632159 7.915957 6.184191 9.451542 6.384711 2.569578 10.010998 1.543698 3.968115 5.298204 0.000000 5.063769 6.171015 3.613752 7.573862 2.711028 2.540014 8.737768 3.124179 1.477228 1.235994 4.542298 0.000000 1.110447 2.180008 2.180715 2.809524 2.801600 7.466441 4.249479 7.198357 6.812129 4.177135 8.236306 5.367102 0.000000 1.110457 2.179934 2.180856 2.812338 2.796773 7.338681 4.250056 7.281176 6.812297 4.176136 8.190767 5.368239 1.776901 0.000000 2.180791 1.110120 2.808532 2.179677 4.252805 7.509537 2.800914 7.028314 7.469420 5.241420 7.532113 6.209301 3.096157 2.534556 0.000000 2.180906 1.110134 2.805685 2.179627 4.254296 7.629759 2.802656 6.937279 7.465435 5.239415 7.575914 6.204932 2.537293 3.096196 1.775795 0.000000 2.185671 2.816643 1.107585 4.261259 2.182723 5.090011 5.281966 4.883867 4.924164 2.772959 5.672901 3.662546 3.099537 2.542245 2.591826 3.136516 0.000000 2.185519 2.821495 1.107591 4.262441 2.182632 5.272648 5.286576 4.762327 4.921426 2.769638 5.742993 3.657354 2.537584 3.099501 3.149060 2.594048 1.776065 0.000000 2.807897 2.178690 4.249332 1.109250 5.268853 9.533045 2.181872 9.224465 9.191266 6.618787 9.908614 7.779313 3.128686 2.580954 2.534256 3.093541 4.454219 4.793788 0.000000 2.809690 2.178654 4.248530 1.109236 5.271862 9.628437 2.181909 9.155345 9.189018 6.618624 9.941480 7.777019 2.579851 3.136172 3.093541 2.532610 4.792049 4.449715 1.774821 0.000000 2.794871 4.237276 2.184426 5.262894 1.109414 5.518289 6.666598 5.877499 4.681752 2.121931 7.045277 3.258611 3.120570 2.557877 4.431673 4.777573 2.533817 3.094424 5.138805 5.441871 0.000000 2.791498 4.238013 2.183925 5.260328 1.109461 5.691672 6.667258 5.781604 4.683548 2.121297 7.106164 3.257156 2.559456 3.107957 4.776898 4.438975 3.094140 2.535344 5.431531 5.139261 1.773862 0.000000 6.783909 7.506499 5.293444 9.002811 4.950286 1.107817 9.892960 2.179951 2.185401 3.688962 2.796592 2.788000 7.411237 7.025130 7.147760 7.522863 4.757348 5.311199 9.186138 9.481177 5.283338 5.790798 0.000000 8.076985 8.842911 6.538737 10.362477 6.054490 1.109261 11.261178 2.181053 2.176452 4.631726 2.807454 3.466613 8.550856 8.429018 8.601110 8.715831 6.193171 6.357944 10.638929 10.732275 6.526054 6.687252 1.781116 0.000000 4.282627 2.843046 5.312175 2.198003 6.718115 10.038678 1.106470 9.423381 10.061599 7.812934 9.753988 8.805344 4.813334 4.470724 2.614834 3.166186 5.206659 5.509411 2.547261 3.108141 6.824899 7.055801 9.665770 11.115219 0.000000 4.283049 2.841848 5.310284 2.198007 6.719523 10.128066 1.106486 9.353315 10.057986 7.811556 9.785400 8.801901 4.473481 4.814280 3.161476 2.615360 5.498748 5.209386 3.108156 2.548310 7.056577 6.831217 9.946524 11.203318 1.785745 0.000000 4.780659 3.539711 6.094616 2.204623 7.353578 11.221569 1.105604 10.624526 11.049173 8.611312 11.114167 9.703752 4.937504 4.939708 3.818141 3.818718 6.272937 6.275369 2.530624 2.529687 7.444011 7.442609 10.938288 12.319643 1.787347 1.787333 0.000000 7.167167 7.723537 5.674801 9.245716 5.551352 2.177119 10.013349 1.109451 2.819308 4.339137 2.183104 3.469015 7.503343 7.821678 7.640668 7.309492 5.547199 5.090996 9.761162 9.504383 6.380131 5.992922 3.092715 2.526546 9.993239 9.739037 11.085451 0.000000 5.661344 6.143700 4.169487 7.686197 4.305632 2.172654 8.443423 1.107405 2.811506 3.297155 2.184430 2.773170 6.161306 6.275464 5.956451 5.830804 3.874346 3.690392 8.148799 8.057449 5.089515 4.955310 2.530930 3.090043 8.352132 8.260493 9.524411 1.775482 0.000000 6.970196 7.987188 5.504585 9.422115 4.678281 2.185266 10.512146 2.824936 1.109475 3.255694 4.259913 2.120570 7.146480 7.398378 8.059860 7.825581 5.593559 5.253366 9.741637 9.549831 5.308572 4.954051 3.096160 2.516579 10.609091 10.430603 11.505687 2.596905 3.143994 0.000000 7.101419 8.217114 5.672240 9.617590 4.672478 2.187789 10.774994 3.533867 1.108597 3.248235 4.752814 2.117560 7.422884 7.274119 8.154882 8.284347 5.566408 5.755783 9.744742 9.854498 4.946260 5.162597 2.532190 2.454055 10.768025 10.866632 11.744881 3.798485 3.837404 1.775415 0.000000 7.456929 7.678085 6.061105 9.191913 6.348427 2.837929 9.711544 2.197538 4.289312 5.358839 1.106543 4.711851 8.183946 7.912137 7.157770 7.451367 5.376511 5.773760 9.565919 9.786890 6.878321 7.196831 2.612036 3.177815 9.348640 9.573835 10.808558 3.108952 2.546897 4.822162 4.961721 0.000000 7.731536 7.837377 6.366190 9.344479 6.770922 3.533486 9.769673 2.202641 4.788800 5.823833 1.105576 5.204191 8.307264 8.398480 7.473136 7.364596 5.901648 5.777182 9.903940 9.821580 7.523974 7.431041 3.814859 3.820818 9.523375 9.434873 10.873935 2.529144 2.535448 4.951367 5.675669 1.786913 0.000000 8.666041 9.004315 7.189489 10.543141 7.257752 2.836421 11.117114 2.200466 4.291354 6.060117 1.106762 5.153726 9.246717 9.196208 8.622162 8.670400 6.692615 6.765646 10.983588 11.021079 7.886839 7.953461 3.155618 2.621399 10.853395 10.889397 12.220036 2.552932 3.111429 4.481235 4.926071 1.786162 1.787056 0.000000 1.3827008 0.2311976 0.2016088 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 6786 NPrTT= 33214 LenC2= 5875 LenP2D= 18818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.370968414440 -469.498130706150 -0.127162291710 -469.733661169913 -0.235530463763 -469.733782555361 -0.000121385448 -469.735447089483 -0.001664534122 -469.736013350542 -0.000566261060 -469.736021458604 -0.000008108062 -469.736312291728 -0.000290833123 -469.736312397423 -0.000000105696 -469.736312414822 -0.000000017398 -469.736312440273 -0.000000025451 -469.736312452872 -0.000000012599 -469.736312452987 -0.000000000114 -469.736312452998 -0.000000000011 -469.736312453 14 4.676956980958e+02 -2.377507694697e+03 7.955931824517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.31056996e-02 5.67040825e-02 -2.20990326e-03 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 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 1 1 1 1 1 0.001535988 0.008039254 0.000265612 -0.004348441 -0.002911122 0.000177987 -0.007399034 -0.001154574 0.000031978 0.001668189 -0.002047542 -0.000390144 0.012070858 0.003604159 -0.000998402 -0.000869327 0.004090385 -0.002555388 -0.002365549 0.001645963 0.000161335 0.002208423 0.000323284 0.003515603 -0.005404079 -0.004158971 0.003562125 -0.061764226 -0.017106730 0.004446655 -0.000424989 0.005167960 -0.001542624 0.063377874 0.009736730 -0.005636219 -0.002253575 -0.005423582 -0.005706253 -0.002035056 -0.004930407 0.006456886 0.002751839 0.005238036 0.005588631 0.002119124 0.004714743 -0.006476512 0.002145718 0.003477804 0.004591649 0.002356760 0.002506209 -0.005143811 -0.001248016 -0.005379991 0.006254725 -0.001602324 -0.006320692 -0.005168170 -0.002375921 -0.004086072 0.006254164 -0.002846005 -0.005099527 -0.005240144 -0.001752699 -0.000051987 0.006168292 0.007774709 0.001581846 -0.000051828 0.001105446 0.005727379 0.005036887 0.000749205 0.004805822 -0.005953144 -0.007662296 0.000849299 0.000211261 0.001039853 -0.002331442 -0.007966830 -0.006800279 -0.004128170 -0.000512981 0.002373778 -0.000509059 -0.007430597 0.003726906 -0.006714045 0.002860585 -0.001192692 0.001600018 0.007172651 -0.002059161 0.007296473 -0.002374487 0.007399000 0.001948551 0.000390509 0.063377874 0.009929758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.743693794908 -469.743716999364 -0.000023204457 -469.743716988698 0.000000010666 -469.743717054343 -0.000000065645 -469.743717054953 -0.000000000610 -469.743717056783 -0.000000001830 -469.743717056866 -0.000000000083 -469.743717056871 -0.000000000005 -469.743717057 8 4.669338582370e+02 -2.355408667079e+03 7.849869933724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.910851 -9.910563 -9.890673 -9.890612 -9.889213 -9.887636 -9.887430 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0.621945 0.638677 0.659877 0.762162 0.780849 0.849642 0.867370 0.897408 0.905392 0.917843 0.942298 0.957269 0.980565 0.989536 0.993684 1.000245 1.003863 1.018920 1.049102 1.058811 1.074794 1.085705 1.092561 1.095048 1.113478 1.122890 1.141149 1.155021 1.172800 1.183143 1.200155 1.208760 1.237610 1.258952 1.291131 1.308292 1.370037 1.387913 1.501855 22.398898 22.513715 22.534765 22.581202 22.608444 22.629091 22.650729 22.664611 22.668891 22.680069 22.689140 22.875059 15.958161 15.957956 15.958257 15.958681 15.946294 15.959614 15.958153 15.958969 15.958258 15.958836 15.957735 15.957770 1.372622 1.358496 1.394169 1.475529 1.428490 1.576862 1.448427 1.488496 1.371123 1.266104 1.188492 1.151411 0.823395 1.092740 0.887241 1.032923 1.067600 1.047903 1.007633 0.974720 1.271138 1.103660 1.122772 1.082676 1.067280 1.181956 1.290600 1.101280 1.194371 1.198233 1.110252 1.337965 1.015955 1.251338 1.194392 1.433425 1.351712 0.974866 1.133509 0.989917 0.978537 1.039500 1.039083 1.016844 0.978525 1.063120 1.225455 0.961127 1.115614 1.159786 0.936542 1.183085 1.268852 1.115294 0.998097 0.936149 1.283050 1.194289 1.100567 1.072804 1.027164 1.134422 1.294161 1.380677 1.308726 1.478721 1.476057 1.653010 1.673629 1.389385 1.514997 1.327013 1.371096 1.375810 1.314290 1.243005 1.161516 1.340085 1.376131 1.475239 1.320191 1.509534 1.612131 1.628365 1.410653 1.580021 1.332493 1.520211 2.073362 2.297728 2.251265 2.208954 1.782182 2.089499 2.601728 2.601972 1.298429 1.652727 2.036662 1.554849 2.156142 1.528345 1.802667 1.755117 2.205131 1.837168 3.094105 3.069022 3.128617 3.311394 3.064383 3.107602 3.171654 3.149945 2.958682 2.424252 3.039203 3.127376 3.081006 2.619953 2.683441 2.485023 2.571920 2.563557 2.678187 2.659182 2.586205 2.580605 2.542610 2.658975 2.731465 2.558688 2.569213 2.834702 3.156281 2.826673 2.783322 2.718247 2.646299 2.794264 57.387841 57.415602 57.409441 57.412582 57.406523 57.399961 57.388709 57.374855 57.377910 57.367465 57.376398 57.445101 4.669338582370D+02 PT1165.600S 2017-07-13T14:06:30.000+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 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 H H H H H -0.379310 -0.357809 -0.374246 -0.368533 -0.492534 -0.343076 -0.699559 -0.364421 -0.495520 -0.070740 -0.696203 -0.004604 0.198614 0.195965 0.193543 0.193141 0.215448 0.216537 0.199198 0.198761 0.235566 0.234411 0.206391 0.195577 0.211453 0.211616 0.217742 0.194455 0.228883 0.229179 0.233221 0.211955 0.217865 0.207035 0.00000 -9.88764 -9.88743 -9.88689 -9.88523 -9.88351 -9.87806 -9.87673 -0.73150 -0.72365 -0.70241 -0.67463 -0.65378 -0.61985 -0.58127 -0.56301 -0.52297 -0.51321 -0.51082 -0.43250 -0.42490 -0.40869 -0.39762 -0.38861 -0.37916 -0.37468 -0.37205 -0.35645 -0.34707 -0.33849 -0.33262 -0.31480 -0.31211 -0.30062 -0.29317 -0.28305 -0.28181 -0.28034 -0.27562 -0.27284 -0.27229 -0.20737 -0.20580 0.02730 0.03631 0.08493 0.08773 0.09100 0.09945 0.10528 0.11542 0.12244 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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 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 -9.91085 -9.91056 -9.89067 -9.89061 -9.88921 -9.88764 -9.88743 -9.88689 -9.88523 -9.88351 -9.87806 -9.87673 -0.73150 -0.72365 -0.70241 -0.67463 -0.65378 -0.61985 -0.58127 -0.56301 -0.52297 -0.51321 -0.51082 -0.43250 -0.42490 -0.40869 -0.39762 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-0.21240 0.36477 -0.95426 -0.06922 0.05502 0.07199 -0.16037 -0.04849 -0.04129 -0.05649 -0.14575 0.02453 0.02960 0.11148 -0.24044 0.06891 -0.01778 0.02062 -0.07975 -0.03202 -0.08445 0.05621 -0.06578 0.05663 0.00026 0.01606 0.00353 -0.01023 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 14 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17430 0.81423 0.72373 0.61867 0.86120 0.87744 0.91455 0.05917 0.12562 0.18860 1.17432 0.81424 0.72485 0.61308 0.86145 0.87306 0.91530 0.05070 0.12593 0.20035 1.17432 0.81423 0.72644 0.61444 0.85766 0.86294 0.92643 0.05802 0.11002 0.22557 1.17431 0.81428 0.72455 0.60689 0.85704 0.87497 0.91670 0.07626 0.11357 0.19711 1.17425 0.81424 0.72695 0.63409 0.84708 0.89847 0.93780 0.08386 0.13831 0.21518 1.17434 0.81426 0.72704 0.61580 0.90623 0.84020 0.89660 0.17055 0.02548 0.16804 1.17426 0.81436 0.72499 0.68423 0.90327 0.87939 0.91613 0.20372 0.16211 0.23279 1.17430 0.81430 0.72484 0.60474 0.91626 0.84981 0.88734 0.19134 0.03597 0.15167 1.17426 0.81425 0.72630 0.64807 0.85192 0.89783 0.93187 0.12301 0.11567 0.19546 1.17451 0.81382 0.74491 0.33998 0.93679 0.80382 0.80205 0.05537 0.20565 0.19487 1.17426 0.81437 0.72486 0.68570 0.91165 0.87763 0.90987 0.22016 0.15331 0.21944 1.17451 0.81381 0.74613 0.32981 0.93391 0.80526 0.80207 0.00708 0.19569 0.20668 0.51340 0.29803 0.51339 0.29819 0.51340 0.29715 0.51339 0.29710 0.51348 0.27711 0.51345 0.27738 0.51414 0.29098 0.51414 0.29089 0.50882 0.26296 0.50855 0.26318 0.51302 0.28598 0.51396 0.29326 0.51091 0.27908 0.51090 0.27909 0.51137 0.27304 0.51394 0.29720 0.51297 0.26333 0.50835 0.26848 0.50891 0.26130 0.51072 0.27891 0.51127 0.27269 0.51091 0.28359 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 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 H H H H H -0.357511 -0.353276 -0.370064 -0.355674 -0.470257 -0.338536 -0.695243 -0.350578 -0.478627 -0.071758 -0.691239 -0.014937 0.188574 0.188422 0.189459 0.189511 0.209409 0.209168 0.194874 0.194962 0.228222 0.228271 0.201003 0.192787 0.210002 0.210009 0.215596 0.188863 0.223699 0.223174 0.229791 0.210372 0.216033 0.205500 0.00000 -8.58268013e-02 7.69351526e-02 4.99772012e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2181 0.1955 0.0127 0.2932 -71.1879 -78.8811 -76.7037 1.5902 -0.2702 -0.1841 4.4030 -3.2901 -1.1128 1.5902 -0.2702 -0.1841 55.6414 -23.3906 -0.6494 1.4262 -17.0022 -2.3534 3.3835 -7.0742 -0.5289 -0.8729 -6122.9373 -1126.2069 -164.6399 -50.0848 -5.8986 -30.1611 -5.4012 1.5869 3.3214 -1256.6098 -1064.5738 -204.0239 -3.1746 0.9183 -12.0862 0 -469.7437171 3.481E-9 6.557E-6 3.2735017,-2.4461408,-0.8273609,1.1822952,-0.200855,-0.1368464 C01 [X(C12H22)] -0.0858268 0.0769352 0.0049977 @ 0.000017800 0.000015125 -0.000001292 -0.000003597 -0.000006537 0.000001218 -0.000019635 -0.000007627 0.000002240 -0.000003423 0.000009262 0.000002795 0.000031943 0.000017690 -0.000004274 -0.000008915 0.000012893 -0.000003766 -0.000004224 -0.000002876 -0.000003037 0.000004883 0.000004017 0.000017127 -0.000011508 -0.000008004 -0.000000156 -0.000008838 -0.000002483 0.000000062 0.000006671 0.000005373 -0.000010831 0.000001517 -0.000004016 -0.000004044 0.000001098 -0.000001687 -0.000000536 -0.000002934 -0.000006436 0.000000189 0.000001596 0.000003876 -0.000000540 -0.000003554 0.000002312 0.000002061 0.000001014 -0.000000048 -0.000000131 0.000001904 0.000000640 0.000001691 0.000001825 -0.000000264 -0.000001031 0.000002805 0.000000565 0.000001723 -0.000007822 -0.000005931 0.000002009 -0.000006577 -0.000004185 -0.000000900 0.000000520 0.000002565 0.000000885 -0.000003119 -0.000003572 -0.000001903 0.000004354 0.000001763 0.000000116 -0.000000184 -0.000000315 0.000002325 0.000003183 0.000005319 0.000003618 0.000003632 -0.000005672 -0.000002412 0.000002816 -0.000005697 -0.000006545 -0.000001576 -0.000004387 -0.000002406 -0.000000337 -0.000001953 -0.000002517 0.000004229 -0.000003600 0.000002648 -0.000001672 -0.000002994 0.000009332 -0.000003877 -0.000003116 -0.000003718 144.1284 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000140583 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-440.inp" -scrdir="/scratch/" chk=000140583-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 000140583 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.050478 0.016237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.7441000111 164 376 164 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545166 0.000000 1.544427 2.577767 0.000000 2.582381 1.546058 3.962515 0.000000 2.574278 3.961208 1.554893 5.156624 0.000000 6.972784 7.737438 5.434638 9.254622 5.011909 0.000000 3.960553 2.576016 5.153769 1.544116 6.500170 10.168120 0.000000 6.716274 7.242365 5.200405 8.785658 5.155413 1.544423 9.540968 0.000000 6.492522 7.509672 5.000738 8.957950 4.188202 1.556575 10.050097 2.592916 0.000000 3.896218 5.109980 2.532924 6.447644 1.475122 3.628673 7.685873 3.957352 2.713207 0.000000 7.632159 7.915957 6.184190 9.451542 6.384711 2.569579 10.010998 1.543698 3.968114 5.298203 0.000000 5.063769 6.171015 3.613752 7.573861 2.711028 2.540014 8.737767 3.124179 1.477228 1.235993 4.542298 0.000000 1.110447 2.180007 2.180716 2.809524 2.801600 7.466441 4.249478 7.198357 6.812129 4.177135 8.236306 5.367102 0.000000 1.110456 2.179935 2.180857 2.812339 2.796773 7.338681 4.250057 7.281175 6.812296 4.176136 8.190767 5.368238 1.776901 0.000000 2.180792 1.110120 2.808532 2.179677 4.252805 7.509537 2.800913 7.028314 7.469420 5.241420 7.532112 6.209301 3.096157 2.534556 0.000000 2.180907 1.110134 2.805685 2.179627 4.254297 7.629760 2.802656 6.937279 7.465435 5.239416 7.575914 6.204932 2.537293 3.096196 1.775794 0.000000 2.185670 2.816642 1.107585 4.261259 2.182723 5.090011 5.281965 4.883866 4.924164 2.772959 5.672901 3.662546 3.099536 2.542245 2.591826 3.136516 0.000000 2.185519 2.821495 1.107591 4.262441 2.182633 5.272648 5.286576 4.762326 4.921425 2.769638 5.742993 3.657354 2.537585 3.099501 3.149060 2.594048 1.776065 0.000000 2.807897 2.178689 4.249332 1.109250 5.268853 9.533045 2.181872 9.224464 9.191266 6.618787 9.908613 7.779312 3.128685 2.580954 2.534256 3.093541 4.454218 4.793788 0.000000 2.809691 2.178654 4.248531 1.109236 5.271863 9.628437 2.181909 9.155345 9.189018 6.618625 9.941480 7.777019 2.579851 3.136174 3.093541 2.532610 4.792049 4.449716 1.774822 0.000000 2.794870 4.237276 2.184426 5.262894 1.109414 5.518289 6.666598 5.877499 4.681752 2.121932 7.045277 3.258611 3.120570 2.557876 4.431673 4.777573 2.533817 3.094424 5.138805 5.441871 0.000000 2.791498 4.238013 2.183925 5.260328 1.109462 5.691672 6.667258 5.781604 4.683548 2.121298 7.106164 3.257156 2.559456 3.107957 4.776898 4.438975 3.094140 2.535344 5.431531 5.139261 1.773862 0.000000 6.783908 7.506499 5.293444 9.002811 4.950286 1.107817 9.892960 2.179951 2.185401 3.688962 2.796592 2.787999 7.411237 7.025129 7.147760 7.522863 4.757348 5.311199 9.186137 9.481178 5.283338 5.790798 0.000000 8.076986 8.842912 6.538737 10.362477 6.054490 1.109262 11.261179 2.181053 2.176452 4.631726 2.807455 3.466614 8.550857 8.429019 8.601111 8.715832 6.193171 6.357944 10.638930 10.732276 6.526055 6.687252 1.781117 0.000000 4.282627 2.843045 5.312175 2.198003 6.718115 10.038678 1.106470 9.423380 10.061598 7.812933 9.753987 8.805343 4.813333 4.470723 2.614833 3.166186 5.206658 5.509411 2.547260 3.108141 6.824898 7.055800 9.665770 11.115219 0.000000 4.283049 2.841848 5.310284 2.198007 6.719524 10.128067 1.106486 9.353315 10.057986 7.811556 9.785400 8.801901 4.473481 4.814281 3.161476 2.615360 5.498748 5.209386 3.108156 2.548310 7.056578 6.831218 9.946524 11.203318 1.785745 0.000000 4.780659 3.539711 6.094616 2.204622 7.353577 11.221569 1.105604 10.624525 11.049173 8.611311 11.114167 9.703751 4.937504 4.939708 3.818141 3.818717 6.272936 6.275368 2.530623 2.529686 7.444011 7.442609 10.938287 12.319643 1.787347 1.787333 0.000000 7.167167 7.723538 5.674801 9.245717 5.551352 2.177120 10.013349 1.109452 2.819308 4.339138 2.183103 3.469015 7.503344 7.821678 7.640668 7.309492 5.547199 5.090996 9.761162 9.504384 6.380132 5.992922 3.092715 2.526546 9.993239 9.739037 11.085451 0.000000 5.661344 6.143700 4.169487 7.686196 4.305632 2.172655 8.443423 1.107405 2.811505 3.297155 2.184430 2.773170 6.161306 6.275463 5.956450 5.830804 3.874346 3.690391 8.148798 8.057449 5.089515 4.955310 2.530930 3.090043 8.352131 8.260493 9.524411 1.775483 0.000000 6.970196 7.987188 5.504584 9.422115 4.678281 2.185266 10.512146 2.824936 1.109475 3.255694 4.259913 2.120571 7.146481 7.398378 8.059859 7.825581 5.593559 5.253366 9.741636 9.549832 5.308573 4.954051 3.096160 2.516579 10.609090 10.430603 11.505687 2.596905 3.143994 0.000000 7.101418 8.217113 5.672239 9.617590 4.672477 2.187789 10.774994 3.533867 1.108598 3.248235 4.752814 2.117560 7.422884 7.274118 8.154881 8.284347 5.566408 5.755783 9.744742 9.854498 4.946260 5.162597 2.532190 2.454055 10.768024 10.866632 11.744880 3.798486 3.837404 1.775415 0.000000 7.456930 7.678085 6.061106 9.191913 6.348428 2.837929 9.711544 2.197538 4.289312 5.358839 1.106543 4.711850 8.183947 7.912137 7.157770 7.451367 5.376512 5.773760 9.565919 9.786891 6.878322 7.196831 2.612036 3.177815 9.348639 9.573835 10.808558 3.108952 2.546897 4.822162 4.961721 0.000000 7.731536 7.837378 6.366191 9.344480 6.770923 3.533487 9.769674 2.202642 4.788800 5.823834 1.105577 5.204191 8.307264 8.398480 7.473137 7.364596 5.901648 5.777182 9.903940 9.821581 7.523975 7.431042 3.814859 3.820818 9.523375 9.434874 10.873935 2.529144 2.535449 4.951367 5.675670 1.786913 0.000000 8.666041 9.004315 7.189489 10.543141 7.257753 2.836421 11.117114 2.200467 4.291354 6.060117 1.106763 5.153727 9.246717 9.196208 8.622162 8.670401 6.692616 6.765646 10.983588 11.021079 7.886840 7.953462 3.155619 2.621400 10.853395 10.889397 12.220036 2.552932 3.111429 4.481235 4.926072 1.786162 1.787055 0.000000 C12H22 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 0 144.1284 AuxInfo=1/0/N:7,11,4,8,2,6,1,9,3,12,5,10/CRV:10.2,12.2/rA:34CCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s6;s5;s8;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3827009 0.2311976 0.2016088 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= 6786 NPrTT= 33214 LenC2= 5875 LenP2D= 18818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.407626528826 -469.522364404129 -0.114737875303 -469.741185943169 -0.218821539039 -469.741128932679 0.000057010489 -469.742313608079 -0.001184675400 -469.743451995858 -0.001138387779 -469.743461656052 -0.000009660194 -469.743715440237 -0.000253784185 -469.743715569304 -0.000000129066 -469.743715583575 -0.000000014271 -469.743715606989 -0.000000023414 -469.743715624089 -0.000000017100 -469.743715624232 -0.000000000144 -469.743715624232 0.000000000001 -469.743715624 14 4.669338267982e+02 -2.355408623946e+03 7.849869815121e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793041. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.50D-15 1.00D-09 XBig12= 1.82D+02 7.08D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.50D-15 1.00D-09 XBig12= 1.26D+02 3.92D+00. 102 vectors produced by pass 2 Test12= 5.50D-15 1.00D-09 XBig12= 3.95D-01 9.29D-02. 101 vectors produced by pass 3 Test12= 5.50D-15 1.00D-09 XBig12= 4.37D-05 6.82D-04. 34 vectors produced by pass 4 Test12= 5.50D-15 1.00D-09 XBig12= 2.41D-09 7.52D-06. 2 vectors produced by pass 5 Test12= 5.50D-15 1.00D-09 XBig12= 6.71D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.048 1.541 120.472 0.185 -0.017 99.403 253.499 12.188 173.290 -1.673 -0.239 167.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1216.800S 2017-07-13T14:12:05.000+02:00 -9.91085 -9.91056 -9.89067 -9.89061 -9.88921 -9.88764 -9.88743 -9.88689 -9.88523 -9.88351 -9.87806 -9.87673 -0.73150 -0.72365 -0.70241 -0.67463 -0.65378 -0.61985 -0.58127 -0.56301 -0.52297 -0.51321 -0.51082 -0.43250 -0.42490 -0.40869 -0.39762 -0.38861 -0.37916 -0.37468 -0.37205 -0.35645 -0.34707 -0.33849 -0.33262 -0.31480 -0.31211 -0.30062 -0.29317 -0.28305 -0.28180 -0.28034 -0.27562 -0.27284 -0.27229 -0.20737 -0.20580 0.02730 0.03631 0.08493 0.08773 0.09100 0.09945 0.10527 0.11541 0.12244 0.13600 0.14047 0.14597 0.14909 0.15508 0.15527 0.16207 0.16490 0.16805 0.17927 0.18039 0.18155 0.18358 0.19143 0.19723 0.20567 0.20803 0.21357 0.21971 0.22352 0.22693 0.23789 0.24512 0.24812 0.25637 0.26011 0.27089 0.27980 0.28076 0.28568 0.29486 0.29901 0.30675 0.30901 0.31188 0.31541 0.32877 0.34022 0.35412 0.36377 0.36552 0.37208 0.39616 0.40307 0.41777 0.42724 0.43881 0.44556 0.47546 0.47833 0.48965 0.49833 0.51556 0.52252 0.53171 0.54208 0.56481 0.62195 0.63868 0.65988 0.76216 0.78084 0.84964 0.86737 0.89741 0.90539 0.91784 0.94230 0.95727 0.98056 0.98953 0.99368 1.00025 1.00386 1.01892 1.04910 1.05881 1.07479 1.08570 1.09256 1.09505 1.11348 1.12289 1.14115 1.15502 1.17280 1.18314 1.20015 1.20876 1.23761 1.25895 1.29113 1.30829 1.37004 1.38791 1.50185 22.39890 22.51371 22.53477 22.58120 22.60844 22.62909 22.65073 22.66461 22.66889 22.68007 22.68914 22.87506 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 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 H H H H H -0.357524 -0.353278 -0.370047 -0.355672 -0.470284 -0.338549 -0.695268 -0.350569 -0.478632 -0.071759 -0.691245 -0.014937 0.188577 0.188426 0.189462 0.189515 0.209407 0.209168 0.194874 0.194962 0.228227 0.228276 0.201007 0.192791 0.210009 0.210017 0.215601 0.188863 0.223699 0.223181 0.229793 0.210373 0.216034 0.205501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.019479 0.025699 0.048529 0.034164 -0.013781 0.055249 -0.059641 0.061992 -0.025657 -0.071759 -0.059337 -0.014937 0.00000 -8.45044124e-02 7.83731481e-02 5.25521351e-03 1.73047777e+02 1.54088884e+00 1.20472132e+02 1.84608875e-01 -1.67424540e-02 9.94033146e+01 -0.0008 -0.0002 0.0002 3.7837 9.8189 15.5970 28.4546 31.5829 48.2719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0698 29.5168 46.5032 70.5419 73.0019 85.5422 112.5694 130.1695 138.4694 170.5976 222.2621 236.0258 238.6973 247.5459 253.3007 300.6950 351.7437 370.0829 436.5359 476.9227 552.5340 716.0613 721.4116 734.2058 756.6214 783.5960 811.0624 872.7110 874.3972 890.2333 928.1439 978.3165 984.2235 1010.7069 1013.3272 1058.8209 1065.4535 1081.3126 1094.3907 1108.4914 1109.5695 1115.8990 1162.2611 1192.9707 1210.1124 1227.2936 1231.5568 1243.1480 1276.0421 1281.1769 1287.3386 1287.5084 1292.1470 1301.1106 1322.2224 1325.0712 1348.3004 1356.9074 1357.1499 1390.5958 1393.6038 1456.8335 1458.1061 1462.8980 1463.2867 1465.0420 1473.3972 1475.4779 1478.8857 1479.4390 1481.7819 1486.5011 1488.1776 2274.4696 2951.5788 2957.3473 2959.3573 2962.1378 2968.5725 2969.0017 2971.6450 2972.8528 2975.4977 2984.6663 2988.9423 3000.4791 3006.6227 3009.7984 3017.8961 3030.4722 3042.2265 3052.8229 3068.6870 3069.7482 3070.6969 3071.1714 2.9501 3.1372 1.6585 3.0910 2.5284 1.7193 1.8959 2.9897 2.0759 3.0682 1.7713 1.1294 1.5301 2.5567 2.8609 3.5289 3.9353 3.4428 2.9095 3.6933 3.5692 1.9133 1.0642 1.1076 1.4493 1.1939 1.8460 1.2512 1.4656 1.8655 1.3732 1.1919 2.8340 3.5011 3.6774 2.5198 2.6277 2.2277 1.5074 1.9352 1.4281 2.3850 2.5659 1.6181 1.3269 1.2943 1.3137 1.3018 1.1012 1.3394 1.1095 1.1290 1.0868 1.2558 1.3656 1.4970 1.5352 1.5811 1.6329 1.2143 1.2182 1.0838 1.0840 1.0739 1.0697 1.0765 1.0745 1.0584 1.0424 1.0416 1.0799 1.0807 1.0886 11.6926 1.0591 1.0590 1.0581 1.0587 1.0528 1.0585 1.0443 1.0371 1.0619 1.0592 1.0977 1.0993 1.1021 1.0983 1.0977 1.1043 1.1031 1.1048 1.1008 1.1007 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