Gaussian 09 GINC-KIMIK2069 CBGUSER 000269715 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10566.inp" -scrdir="/scratch/" chk=000269715.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 35 4 6 8 5 7 10 5 9 14 15 16 7 17 18 19 20 11 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 1.4346 0.975 1.5092 1.502 1.5016 1.4984 1.4991 1.4962 1.5531 1.5346 1.1215 1.1118 1.1097 1.5399 1.1119 1.1128 1.1109 1.1117 1.5395 1.1105 1.1131 1.094 1.0981 1.0975 1.5396 1.1093 1.1126 1.5256 1.109 1.1073 1.107 1.1022 1.0958 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 4 4 6 5 5 7 2 2 2 5 5 9 3 3 3 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 2 2 2 11 11 21 4 4 4 23 23 24 3 3 3 12 12 26 8 8 8 13 13 28 1 1 1 10 10 30 11 11 11 32 32 33 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 6 8 8 7 10 10 5 9 14 9 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 110.8301 109.5933 112.4877 109.7542 109.2491 111.1671 111.3034 108.5395 110.5065 111.2814 108.4685 108.6331 109.3442 109.5974 112.83 108.431 109.489 109.0255 107.3781 110.1841 108.0426 112.6267 109.1188 109.4893 107.2752 108.6254 108.5074 112.9838 109.2881 109.8011 107.5737 108.8248 112.9949 109.3839 110.4077 108.9973 106.1433 111.4326 111.2089 111.5521 108.0854 107.5794 106.7658 107.3723 113.9276 110.541 110.6509 108.4897 105.7732 111.2898 109.2561 110.2043 110.3831 110.1055 105.4388 109.6514 103.141 109.6751 111.7686 112.7082 109.4639 111.8137 111.7406 110.994 107.5037 107.3258 107.2207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 35 35 35 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 30 31 5 9 14 5 9 14 7 17 18 7 17 18 11 21 22 11 21 22 4 15 16 4 15 16 6 19 20 6 19 20 12 26 27 12 26 27 3 15 16 3 15 16 3 15 16 23 24 25 23 24 25 23 24 25 3 19 20 3 19 20 3 19 20 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 66.2684 -174.5387 -57.9959 59.0204 177.8469 -60.4704 -178.5927 -59.7662 61.9165 -59.956 -179.0834 62.6137 176.0429 56.9156 -61.3874 156.8656 -80.1182 37.8837 -80.8384 42.1779 160.1798 61.7521 -60.5324 -179.3406 -175.0266 62.6889 -56.1193 -61.0829 -179.7946 61.0072 175.7768 57.065 -62.1332 89.5183 -33.3759 -152.3123 -148.4458 88.66 -30.2765 -60.2553 64.0005 -178.7948 179.6417 -56.1025 61.1022 60.8806 -174.8637 -57.6589 -174.7743 -54.1068 64.9674 -55.9048 64.7628 -176.163 62.4064 -176.9261 -57.8518 60.4244 178.6432 -63.5823 178.8937 -62.8876 54.8869 -63.9718 54.247 172.0214 -176.5065 -54.3599 61.0463 58.9382 -178.9153 -63.5091 -57.2829 64.8637 -179.7302 176.9467 63.2092 -60.5746 -58.1595 -171.8969 64.3193 57.4565 -56.281 179.9352 -59.9197 60.6362 -179.7329 178.5884 -60.8557 58.7752 62.5845 -176.8596 -57.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6921 LenP2D= 22879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.42D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00219 0.00263 0.00356 0.00413 0.00444 0.00496 0.00715 0.00737 0.00808 0.01348 0.02214 0.02500 0.03644 0.03727 0.04113 0.04394 0.04491 0.04527 0.04797 0.04824 0.04936 0.05366 0.05374 0.05410 0.05443 0.05533 0.05543 0.05621 0.05643 0.05942 0.06063 0.06311 0.08073 0.08235 0.08771 0.08971 0.09103 0.09153 0.09391 0.09584 0.10818 0.11784 0.12071 0.12735 0.12909 0.13845 0.13990 0.15335 0.15788 0.15929 0.15978 0.16003 0.16020 0.16076 0.16502 0.16601 0.17650 0.19803 0.20202 0.21168 0.22008 0.22911 0.25343 0.26403 0.27907 0.28198 0.28710 0.28895 0.29287 0.30297 0.30770 0.31476 0.31704 0.32250 0.32291 0.32331 0.32342 0.32418 0.32444 0.32508 0.32511 0.32522 0.32639 0.32716 0.32849 0.32992 0.33364 0.33638 0.33866 0.33974 0.34112 0.34194 0.34303 0.34440 0.34990 0.36111 0.43537 0.52036 RFO step: Lambda=-2.82286361D-08. 1 2 0.00065128 0.00000041 0.00000036 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78237 1.87285 2.83260 2.81167 2.81330 2.79810 2.79905 2.79506 2.92183 2.91571 2.11966 2.12003 2.08820 2.89904 2.08514 2.11734 2.09011 2.11595 2.91913 2.12286 2.08650 2.08929 2.08881 2.08453 2.91578 2.12373 2.08925 2.91889 2.09212 2.09173 2.07982 2.09801 2.09144 2.09066 2.08822 1.89910 1.92063 1.97420 1.94761 1.91556 1.97813 1.97949 1.90581 1.95859 1.92037 1.90176 1.87074 1.90440 1.95689 1.94151 1.90346 1.88565 1.88995 1.88433 1.94270 1.90016 1.94080 1.89519 1.89784 1.88577 1.92009 1.89885 1.95025 1.90881 1.89709 1.88818 1.98607 1.94430 1.88387 1.90395 1.87497 1.86545 1.91720 1.92350 1.96512 1.89198 1.86904 1.89489 1.95723 1.95389 1.89822 1.90743 1.88029 1.86289 1.94643 1.89036 1.93478 1.92362 1.89984 1.86725 1.94434 1.83350 1.93234 1.91830 1.93980 1.89197 1.94036 1.93913 1.94062 1.87978 1.87996 1.88127 1.05565 3.13186 -1.11243 0.98008 3.09060 -1.06861 -3.11163 -1.00112 1.12286 -1.01544 -3.10394 1.10354 3.06122 0.97272 -1.10298 2.98731 -1.13472 0.90812 -1.11898 1.04218 3.08501 1.01283 -1.10090 3.10583 -3.03738 1.13207 -0.94438 -1.00488 -3.09555 1.10402 3.04609 0.95542 -1.12820 1.38752 -0.76380 -2.81797 -2.69629 1.43558 -0.61859 -0.99747 1.14814 -3.09833 3.14090 -0.99667 1.04004 1.08230 -3.05528 -1.01856 -2.91768 -0.83421 1.28426 -0.80483 1.27863 -2.88607 1.23243 -2.96729 -0.84881 1.02515 3.10976 -1.11540 3.11660 -1.08198 0.97604 -1.11869 0.96591 3.02394 -2.96343 -0.84374 1.19983 1.13690 -3.02659 -0.98302 -0.87918 1.24052 -2.99911 3.12774 1.10288 -0.99158 -0.97821 -3.00307 1.18566 1.03952 -0.98534 -3.07979 -1.02390 1.06940 -3.11843 -3.12417 -1.03087 1.06448 1.11619 -3.07370 -0.97834 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00003 -0.00004 -0.00005 0.00005 -0.00003 0.00008 0.00007 -0.00004 0.00005 -0.00010 -0.00007 0.00001 0.00004 0.00001 0.00005 0.00000 -0.00011 0.00002 -0.00002 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00006 0.00163 0.00160 0.00158 0.00013 0.00010 0.00015 0.00015 0.00012 0.00018 -0.00015 -0.00010 -0.00012 -0.00026 -0.00021 -0.00023 -0.00054 -0.00055 -0.00058 -0.00050 -0.00051 -0.00053 -0.00002 -0.00008 -0.00013 0.00004 -0.00002 -0.00006 -0.00005 -0.00001 0.00000 -0.00012 -0.00008 -0.00007 0.00109 0.00092 0.00099 0.00116 0.00099 0.00106 0.00001 0.00011 0.00005 0.00005 0.00015 0.00009 0.00004 0.00014 0.00008 0.00026 0.00023 0.00020 0.00021 0.00018 0.00015 0.00019 0.00017 0.00013 0.00010 0.00005 0.00002 0.00003 -0.00002 -0.00005 0.00005 0.00000 -0.00003 -0.00053 -0.00044 -0.00054 -0.00053 -0.00044 -0.00054 -0.00047 -0.00038 -0.00047 -0.00056 -0.00053 -0.00047 -0.00038 -0.00035 -0.00029 -0.00049 -0.00046 -0.00040 -0.00011 -0.00010 -0.00012 -0.00019 -0.00019 -0.00020 -0.00009 -0.00008 -0.00010 2.78242 1.87279 2.83258 2.81158 2.81323 2.79806 2.79898 2.79506 2.92188 2.91575 2.11966 2.11999 2.08821 2.89907 2.08518 2.11732 2.09013 2.11593 2.91914 2.12286 2.08650 2.08928 2.08882 2.08455 2.91583 2.12369 2.08924 2.91891 2.09213 2.09173 2.07981 2.09800 2.09144 2.09065 2.08824 1.89923 1.92062 1.97431 1.94757 1.91559 1.97816 1.97951 1.90578 1.95857 1.92042 1.90177 1.87071 1.90442 1.95686 1.94160 1.90349 1.88567 1.88987 1.88431 1.94261 1.90014 1.94087 1.89520 1.89788 1.88576 1.92008 1.89882 1.95032 1.90880 1.89710 1.88816 1.98608 1.94430 1.88392 1.90394 1.87496 1.86540 1.91723 1.92353 1.96508 1.89193 1.86909 1.89486 1.95731 1.95396 1.89818 1.90748 1.88019 1.86282 1.94644 1.89040 1.93480 1.92366 1.89984 1.86715 1.94436 1.83348 1.93240 1.91828 1.93979 1.89194 1.94035 1.93916 1.94068 1.87977 1.87994 1.88121 1.05728 3.13346 -1.11085 0.98021 3.09070 -1.06846 -3.11148 -1.00099 1.12304 -1.01559 -3.10404 1.10342 3.06096 0.97251 -1.10322 2.98676 -1.13528 0.90754 -1.11948 1.04167 3.08449 1.01280 -1.10098 3.10570 -3.03734 1.13205 -0.94445 -1.00492 -3.09556 1.10402 3.04597 0.95534 -1.12827 1.38861 -0.76288 -2.81698 -2.69513 1.43656 -0.61753 -0.99746 1.14825 -3.09828 3.14095 -0.99652 1.04013 1.08234 -3.05514 -1.01849 -2.91742 -0.83398 1.28446 -0.80462 1.27882 -2.88593 1.23262 -2.96713 -0.84868 1.02525 3.10981 -1.11538 3.11663 -1.08200 0.97599 -1.11864 0.96591 3.02391 -2.96396 -0.84418 1.19929 1.13637 -3.02702 -0.98356 -0.87965 1.24014 -2.99958 3.12718 1.10235 -0.99205 -0.97859 -3.00342 1.18536 1.03903 -0.98580 -3.08020 -1.02401 1.06930 -3.11855 -3.12437 -1.03106 1.06428 1.11610 -3.07378 -0.97844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.002734 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.117806e-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 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 12 35 4 6 8 5 7 10 5 9 14 15 16 7 17 18 19 20 11 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 1.4724 0.9911 1.4989 1.4879 1.4887 1.4807 1.4812 1.4791 1.5462 1.5429 1.1217 1.1219 1.105 1.5341 1.1034 1.1204 1.106 1.1197 1.5447 1.1234 1.1041 1.1056 1.1054 1.1031 1.543 1.1238 1.1056 1.5446 1.1071 1.1069 1.1006 1.1102 1.1067 1.1063 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 4 4 6 5 5 7 2 2 2 5 5 9 3 3 3 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 2 2 2 11 11 21 4 4 4 23 23 24 3 3 3 12 12 26 8 8 8 13 13 28 1 1 1 10 10 30 11 11 11 32 32 33 1 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 6 8 8 7 10 10 5 9 14 9 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 108.8103 110.044 113.1135 111.5896 109.7538 113.3386 113.4167 109.1949 112.2191 110.0291 108.9631 107.1856 109.1141 112.1217 111.2402 109.0603 108.0399 108.2862 107.9642 111.3085 108.871 111.1998 108.5866 108.7383 108.0464 110.0131 108.7959 111.741 109.3669 108.6955 108.1849 113.7932 111.4 107.9377 109.0884 107.4277 106.8821 109.8473 110.2083 112.5928 108.4024 107.0883 108.569 112.1408 111.9498 108.7601 109.2878 107.7328 106.7358 111.5223 108.3097 110.8549 110.2151 108.8528 106.9858 111.4027 105.0517 110.7149 109.9104 111.1423 108.4021 111.1744 111.104 111.1895 107.7033 107.7137 107.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 35 35 35 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 30 31 5 9 14 5 9 14 7 17 18 7 17 18 11 21 22 11 21 22 4 15 16 4 15 16 6 19 20 6 19 20 12 26 27 12 26 27 3 15 16 3 15 16 3 15 16 23 24 25 23 24 25 23 24 25 3 19 20 3 19 20 3 19 20 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 60.4843 179.4425 -63.7377 56.1547 177.0783 -61.2268 -178.2834 -57.3597 64.3351 -58.1803 -177.8425 63.2284 175.3951 55.7329 -63.1962 171.16 -65.0149 52.0312 -64.1128 59.7122 176.7583 58.0308 -63.077 177.9507 -174.0292 64.863 -54.1092 -57.5752 -177.3619 63.2558 174.5281 54.7414 -64.6409 79.4989 -43.7625 -161.4575 -154.4862 82.2524 -35.4426 -57.1507 65.7836 -177.5212 179.9605 -57.1052 59.59 62.0111 -175.0546 -58.3594 -167.1707 -47.7969 73.5829 -46.1135 73.2603 -165.3599 70.613 -170.0133 -48.6334 58.737 178.1762 -63.9077 178.5679 -61.9928 55.9233 -64.0964 55.3428 173.2589 -169.7922 -48.3425 68.7449 65.1398 -173.4106 -56.3231 -50.3733 71.0764 -171.8362 179.2063 63.1903 -56.8132 -56.0475 -172.0635 67.933 59.5603 -56.4557 -176.4592 -58.6652 61.272 -178.6728 -179.0019 -59.0647 60.9905 63.9529 -176.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594655 0.000000 3.716500 2.909387 0.000000 5.826909 1.509150 2.493661 0.000000 4.459651 2.485979 1.498396 1.553084 0.000000 6.095761 1.501996 2.468413 2.460445 2.882499 0.000000 4.824814 2.494686 1.499059 2.915710 2.444052 1.539920 0.000000 7.979907 1.501596 4.306812 2.503168 3.849716 2.456697 3.823302 0.000000 6.791506 2.501003 3.831587 1.534570 2.505388 3.825918 4.306242 2.975330 0.000000 2.431902 4.315421 1.496184 3.834870 2.470383 3.814873 2.472941 5.761588 4.973981 0.000000 8.982665 2.473225 5.272351 3.799788 4.919785 3.121832 4.422887 1.539531 4.149236 6.629419 0.000000 1.434634 5.279751 2.446327 4.468331 3.211177 4.833882 3.722847 6.616717 5.516205 1.539602 7.695360 0.000000 10.393291 3.836627 6.679212 4.987335 6.272169 4.483918 5.880834 2.530441 5.101094 8.082366 1.525590 9.065182 0.000000 5.832167 2.182633 2.736656 1.121499 2.186974 2.737248 3.322624 2.802619 2.180095 4.095933 4.277640 4.409784 5.296168 0.000000 4.832327 2.758532 2.184944 2.190953 1.111784 3.313423 2.738935 4.147457 2.706326 2.790294 4.953277 3.794222 6.356701 3.107340 0.000000 4.088427 3.447288 2.127917 2.183382 1.109698 3.881076 3.403336 4.671854 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5.450722 5.205446 6.277279 2.587840 2.869282 2.385738 5.519038 4.887886 5.859997 5.061266 4.377518 3.594876 0.000000 7.182835 2.697342 4.218151 2.186478 2.869095 4.086981 4.482978 3.176735 1.105351 5.261967 4.268476 5.968751 5.115285 3.101320 2.608031 3.244042 4.723613 4.690715 5.582382 4.395369 3.917536 2.609485 1.793253 0.000000 7.740455 2.929633 4.695331 2.214760 3.486231 4.282311 5.052751 2.829521 1.103087 5.931081 4.209762 6.379689 4.747540 2.486238 3.775627 3.665385 4.995578 4.484099 6.054831 5.324737 3.090162 2.118188 1.776484 1.793087 0.000000 2.718431 4.623411 2.166413 4.157627 2.658368 4.330432 2.956548 6.108763 5.060691 1.123831 6.948940 2.188443 8.426230 4.643591 2.529780 2.849606 5.054518 4.827869 3.325373 2.863374 6.559437 6.517874 4.993072 5.128255 6.100833 0.000000 2.714274 4.826664 2.112300 4.615867 3.391953 3.998387 2.548970 6.231333 5.884132 1.105585 6.955431 2.154576 8.461694 4.810781 3.677177 3.736221 4.622464 4.228039 2.292418 2.876549 6.476020 6.893909 5.975107 6.130124 6.787298 1.789102 0.000000 9.071618 2.696810 5.342823 4.070751 4.997107 3.282534 4.385226 2.164810 4.436117 6.607246 1.107103 7.831631 2.189361 4.708025 4.850085 5.986901 2.794214 4.016398 5.086387 4.181237 3.091238 2.537521 5.522585 4.082485 4.469247 6.712167 6.889336 0.000000 9.023572 2.890068 5.262940 4.303717 5.292156 2.819833 4.192986 2.197465 5.081699 6.596434 1.106896 7.733377 2.171635 4.564110 5.478670 6.273257 2.120020 3.140822 4.604737 4.362475 2.509487 3.080170 6.139496 5.090334 5.021405 6.976959 6.710726 1.779575 0.000000 2.054463 5.519353 2.792060 4.740379 3.683178 4.938267 3.972520 6.758160 5.872111 2.179145 7.858246 1.100593 9.206146 4.459366 4.440039 3.387100 5.856957 4.704501 3.909282 4.697730 6.688499 7.291277 5.643404 6.482007 6.633627 3.099968 2.461351 8.054193 7.714802 0.000000 2.134683 5.251005 2.765930 4.164271 2.916614 5.140787 4.217203 6.538021 4.912115 2.202057 7.771757 1.110220 9.079538 4.112198 3.499569 2.213495 6.154203 5.154022 4.583662 4.695509 6.640958 6.821099 4.440906 5.444231 5.780939 2.594145 3.091423 7.844228 7.875875 1.793142 0.000000 10.732568 4.245661 6.972020 5.235785 6.631715 4.753930 6.261573 2.809480 5.466371 8.427436 2.201286 9.323953 1.106741 5.265247 6.917703 7.395622 4.448803 4.757993 6.807592 6.543127 2.637980 3.001801 6.497457 5.596452 4.885153 8.835844 8.741960 3.114967 2.551942 9.247196 9.225264 0.000000 10.818545 4.156212 7.073559 5.102555 6.448098 5.069331 6.418124 2.828949 4.936875 8.474721 2.200084 9.453858 1.106329 5.452996 6.473386 7.211191 4.816369 5.410362 7.163120 6.441469 3.248434 2.503564 5.985727 4.752970 4.388925 8.664144 8.911474 2.539717 3.100460 9.581558 9.253123 1.787037 0.000000 11.290349 4.724176 7.489604 5.977651 7.189273 5.167496 6.533784 3.520063 6.196955 8.855783 2.200188 9.967883 1.105037 6.287486 7.228031 8.091817 4.563786 5.483041 7.058198 6.539095 3.833135 3.722017 7.292347 6.021048 5.807215 9.109511 9.081831 2.552586 2.500277 10.013645 9.958376 1.786112 1.786632 0.000000 0.991068 6.808404 4.047592 6.027235 4.529903 6.472891 5.133129 8.248016 6.796552 2.676161 9.244856 2.022645 10.686210 6.220995 4.638179 4.143313 7.285510 6.692182 5.226763 5.262594 8.521875 8.608824 6.391433 7.041054 7.796468 2.474491 3.015984 9.108220 9.246009 2.884576 2.422590 10.980970 10.909095 11.435394 0.000000 1.9594865 0.3007663 0.2702815 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6913 LenP2D= 22830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.48D-03 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.863576277061 -577.950738303376 -0.087162026315 -578.150592686975 -0.199854383600 -578.154425033511 -0.003832346535 -578.158695908322 -0.004270874811 -578.158724949355 -0.000029041033 -578.158733264464 -0.000008315109 -578.158695481750 0.000037782714 -578.158695632155 -0.000000150405 -578.158695689717 -0.000000057562 -578.158695718392 -0.000000028675 -578.158695721327 -0.000000002935 -578.158695721385 -0.000000000058 -578.158695721392 -0.000000000008 -578.158695721 14 5.753381084011e+02 -3.072958700697e+03 1.055863593541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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. -6.13126554e-01 3.76202005e-01 -4.58752274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 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 0.026643996 -0.008785128 0.004371534 0.003954137 0.004060450 0.016736073 -0.001042924 -0.007123784 -0.020952541 0.002051847 0.000118340 -0.009578391 -0.000065828 -0.002342519 0.017222633 -0.003044668 -0.003409529 -0.012794420 -0.001094045 0.001867431 0.011997435 0.002642672 0.000679989 -0.014866832 -0.004488144 0.000320155 0.000338441 -0.005562009 -0.000191249 0.018832831 0.000593810 0.000499590 -0.001286792 -0.001923586 -0.006616045 0.002288845 -0.005541580 -0.003418224 -0.001520350 0.001122686 -0.001714560 -0.001866374 -0.002103430 -0.002711888 -0.003388453 -0.001703627 -0.001478970 0.000650115 0.002946389 0.002600543 0.000607886 0.001290987 0.002849791 0.002520937 -0.000431866 0.002929189 -0.000224259 -0.000784002 0.001906413 -0.003309508 0.001686493 -0.002506515 0.004437703 0.000313294 -0.007768609 -0.001014117 0.005493477 0.004600911 0.002120305 0.000318194 -0.002602255 -0.004784253 -0.001208821 0.004324179 0.002200176 -0.001261250 0.004049768 -0.004849825 -0.001795522 0.004276244 0.002947734 0.001237730 0.001855560 0.002530884 -0.000665560 -0.000020442 0.001320806 -0.007131790 0.002362659 -0.004048159 -0.007010385 0.004256147 0.001652446 -0.000287298 -0.001537669 0.007009804 -0.000904626 0.006815177 -0.000931343 -0.004625237 -0.003341621 -0.002797778 0.002380484 0.005196472 -0.011573194 0.026643996 0.006096721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.166215680694 -578.166320246175 -0.000104565481 -578.166379776012 -0.000059529836 -578.166379308641 0.000000467370 -578.166380182257 -0.000000873616 -578.166380191653 -0.000000009396 -578.166380200336 -0.000000008683 -578.166380200395 -0.000000000059 -578.166380200396 0.000000000000 -578.166380200 9 5.751789630800e+02 -3.066647387510e+03 1.052712976765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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 -18.755365 -13.988118 -13.983034 -9.936426 -9.923683 -9.918978 -9.914886 -9.914334 -9.910779 -9.910644 -9.888926 -9.883459 -9.882725 -0.920674 -0.854634 -0.817586 -0.708952 -0.697634 -0.673487 -0.633114 -0.614578 -0.580794 -0.555882 -0.532958 -0.516643 -0.486063 -0.449148 -0.443219 -0.419598 -0.416801 -0.407167 -0.402279 -0.393435 -0.383327 -0.370486 -0.353077 -0.348007 -0.343567 -0.338274 -0.327539 -0.320497 -0.318455 -0.310271 -0.298450 -0.293313 -0.285725 -0.279814 -0.273484 -0.267295 -0.215573 -0.164409 -0.161176 0.037491 0.070142 0.081900 0.087884 0.092658 0.101448 0.108308 0.115192 0.120593 0.128688 0.132120 0.135745 0.137745 0.147635 0.153296 0.155732 0.162037 0.166781 0.170059 0.175360 0.180003 0.181310 0.185381 0.188278 0.191652 0.200708 0.210551 0.213074 0.223033 0.225852 0.229863 0.241103 0.241988 0.253178 0.262769 0.271388 0.283608 0.290121 0.294467 0.308564 0.311575 0.327043 0.329429 0.340529 0.344409 0.359731 0.368164 0.378233 0.380712 0.390217 0.401128 0.414162 0.416262 0.420887 0.439753 0.446407 0.473459 0.491152 0.498644 0.501634 0.518078 0.548053 0.574783 0.614680 0.632988 0.651485 0.686030 0.740673 0.771068 0.805981 0.821152 0.827182 0.856851 0.862079 0.872126 0.899801 0.914554 0.938517 0.944722 0.958912 0.964979 0.974063 1.003733 1.008511 1.026677 1.036758 1.070735 1.076535 1.084187 1.088541 1.097838 1.098592 1.112146 1.131623 1.144551 1.164702 1.173870 1.205299 1.239869 1.252976 1.263279 1.286115 1.327340 1.353138 1.388057 1.530665 1.550306 1.612097 1.655494 22.472857 22.518749 22.555210 22.575583 22.611388 22.630808 22.646252 22.652497 22.667403 22.693774 31.549587 31.563031 41.481720 29.119255 22.049039 22.049279 15.959579 15.959261 15.957707 15.957462 15.956888 15.957004 15.958309 15.958226 15.956231 15.957708 2.538625 1.657629 1.796891 1.394733 1.416596 1.555221 1.536066 1.459006 1.503910 1.494275 1.474923 1.356655 1.208977 1.338218 1.162951 1.106135 1.222775 1.035670 1.179950 1.206300 1.292444 1.153046 1.079757 1.125970 1.218622 1.258067 1.183590 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-0.17667 0.27632 0.02610 0.05375 0.04739 0.25026 0.20160 -0.07498 0.00824 -0.02016 -0.26972 0.13692 -0.18785 -0.05642 0.27361 0.00463 -0.10879 -0.02816 0.06943 0.11979 0.10958 0.20613 0.13124 -0.02550 0.02017 -0.01829 -0.08968 0.10397 -0.15319 -0.31212 -0.13984 0.62358 -0.60291 -1.26720 -0.78743 -0.39858 0.24466 0.22636 0.10862 0.06399 -0.50282 -0.80666 -0.19395 0.08396 -0.33977 0.20546 0.15165 0.09841 -0.22490 -0.29909 -0.13964 0.10317 0.10454 -0.17559 -0.24298 -0.12890 -0.16887 0.03533 -0.14564 -0.08658 0.05025 0.14907 -0.09277 -0.04209 0.20754 0.00186 0.00969 -0.04418 -0.03508 -0.31602 -0.01119 -0.00488 -0.00106 -0.00797 0.02068 -0.01598 -0.01130 0.00566 -0.00017 -0.00188 -0.01488 0.00269 -0.03299 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 N 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 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 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 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|35 H 1S|2S 1.13238 0.85948 0.94831 0.90839 1.05665 1.31056 1.06261 0.36074 0.51326 0.28751 1.15945 0.83081 0.83211 0.78177 0.89351 0.89323 1.20736 0.06097 0.05492 0.39216 1.15939 0.83089 0.82907 0.75292 0.89340 0.90215 1.21982 0.05184 0.03187 0.40644 1.17439 0.81407 0.73208 0.53805 0.83891 0.82884 0.91075 0.00558 0.00390 0.14641 1.17434 0.81409 0.73118 0.64302 0.89060 0.82976 0.91021 0.11799 0.09966 0.19520 1.17431 0.81413 0.73101 0.63345 0.89181 0.83474 0.91167 0.08145 0.10584 0.18553 1.17433 0.81415 0.73205 0.63100 0.85397 0.85760 0.92076 0.07807 0.13192 0.19229 1.17435 0.81418 0.73251 0.62235 0.80095 0.92055 0.90329 0.01683 0.13540 0.17858 1.17423 0.81429 0.72370 0.70890 0.91774 0.87756 0.91781 0.22327 0.17507 0.22928 1.17436 0.81418 0.73655 0.61068 0.80087 0.93423 0.89471 0.04701 0.17019 0.16402 1.17429 0.81426 0.72463 0.61043 0.85161 0.89046 0.91493 0.05777 0.16046 0.19460 1.17444 0.81420 0.74686 0.59728 0.71335 0.93698 0.92374 0.04693 0.19288 0.17742 1.17426 0.81437 0.72371 0.69008 0.87187 0.91330 0.91495 0.14982 0.22434 0.21539 0.51154 0.29421 0.50850 0.30792 0.51803 0.28879 0.51762 0.27758 0.50926 0.30731 0.51572 0.27823 0.50998 0.30410 0.51063 0.32409 0.51879 0.26969 0.51018 0.27786 0.50777 0.26336 0.51317 0.26474 0.51098 0.32223 0.51423 0.26121 0.51160 0.27414 0.51678 0.27990 0.51591 0.25088 0.51742 0.29353 0.51044 0.28077 0.51094 0.27957 0.51114 0.26920 0.49104 0.17865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.439895 -0.106301 -0.077798 0.007018 -0.406046 -0.363940 -0.386138 -0.299002 -0.761844 -0.346787 -0.393448 -0.324094 -0.692095 0.194244 0.183578 0.193178 0.204801 0.183435 0.206048 0.185926 0.165280 0.211526 0.211962 0.228872 0.222084 0.166790 0.224564 0.214260 0.203318 0.233203 0.189042 0.208787 0.209496 0.219663 0.330313 0.00000 -7.52959002e-01 2.78648772e-01 -4.38352093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9138 0.7083 -1.1142 2.3250 -94.7398 -79.0939 -83.0000 4.3765 -9.5573 -0.1107 -9.1286 6.5174 2.6113 4.3765 -9.5573 -0.1107 -86.3055 -5.8728 3.0162 5.6347 21.9164 -45.1313 15.1176 -0.5724 1.5001 -1.3448 -5112.1468 -748.1719 -203.5361 158.5451 -249.1859 21.4513 8.4695 2.7530 5.1102 -859.3155 -732.3622 -166.2238 -5.5730 6.5595 5.4162 0 -578.1663802 9.674E-9 1.401E-5 -6.7869054,4.8454964,1.941409,3.2538114,-7.1056121,-0.082295 C01 [X(C10H22N2O1)] -0.752959 0.2786488 -0.4383521 @ 0.000001370 -0.000015348 -0.000052534 0.000001952 -0.000016436 -0.000004404 -0.000025775 -0.000017757 0.000005235 0.000013103 -0.000002385 0.000022887 0.000010690 -0.000029456 -0.000036005 -0.000015409 0.000033414 0.000041092 0.000018408 0.000031984 -0.000021143 0.000017691 -0.000003375 -0.000012433 0.000006829 0.000012990 -0.000003553 -0.000037537 0.000010476 0.000005058 -0.000003145 0.000019660 0.000009728 0.000020823 0.000001838 0.000017894 0.000008106 0.000007491 0.000001483 0.000003172 0.000001582 -0.000006316 0.000003335 0.000004382 0.000011988 -0.000003017 0.000004401 -0.000001875 -0.000016146 -0.000007557 -0.000000991 -0.000003281 -0.000002700 -0.000006151 0.000003630 -0.000006000 0.000009129 -0.000003540 -0.000010176 0.000015491 -0.000002635 0.000006683 -0.000005066 0.000001733 0.000003131 0.000005864 0.000000448 -0.000002564 -0.000021974 0.000002331 0.000002885 -0.000009728 -0.000004910 -0.000002229 -0.000003559 0.000004981 -0.000012205 0.000007538 0.000004072 -0.000003100 0.000000430 0.000001381 -0.000015806 -0.000001571 0.000001345 0.000002653 -0.000002097 -0.000004352 0.000007793 -0.000000823 -0.000003364 -0.000010243 -0.000004747 -0.000004793 0.000006016 0.000002793 0.000000516 -0.000000715 -0.000000500 -0.000015922 0.000006748 0.000000277 0.000017913 -0.000006078 0.000038582 164.11979999999994 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000269715 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26060.inp" -scrdir="/scratch/" chk=000269715-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000186 0.000044 0.053481 0.013009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.000480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.5890680373 174 400 174 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.675864 0.000000 3.803862 2.919108 0.000000 5.894453 1.498949 2.511440 0.000000 4.489795 2.482230 1.480690 1.546166 0.000000 6.208926 1.487869 2.470373 2.447324 2.854646 0.000000 4.925442 2.495223 1.481196 2.907289 2.422578 1.534105 0.000000 8.072025 1.488735 4.321937 2.493025 3.836782 2.461739 3.824587 0.000000 6.806789 2.525197 3.847163 1.542928 2.514301 3.834321 4.314628 2.986165 0.000000 2.491320 4.327830 1.479081 3.844727 2.472927 3.813665 2.474458 5.769555 4.985053 0.000000 9.097658 2.541280 5.296775 3.878310 5.015523 3.045780 4.412052 1.544735 4.355091 6.673050 0.000000 1.472369 5.330063 2.507717 4.499241 3.192227 4.920618 3.796678 6.679989 5.495368 1.542964 7.774486 0.000000 10.527015 3.889483 6.729774 5.025281 6.329369 4.506733 5.927973 2.553962 5.194299 8.142186 1.544612 9.163806 0.000000 5.923764 2.157942 2.753233 1.121677 2.161862 2.715335 3.299867 2.797171 2.184537 4.090086 4.267916 4.462012 5.289101 0.000000 4.821470 2.756452 2.157459 2.173376 1.121870 3.287025 2.723590 4.125538 2.704128 2.801322 5.112109 3.742955 6.443746 3.084565 0.000000 4.106073 3.429909 2.117114 2.164227 1.105026 3.846969 3.380834 4.644423 2.722623 2.676738 5.949848 2.841693 7.170691 2.452972 1.801215 0.000000 7.047706 2.119731 3.415574 3.402062 3.846495 1.103408 2.156403 2.665156 4.637209 4.619168 2.632680 5.844611 4.106716 3.728274 4.085831 4.887152 0.000000 6.272804 2.162140 2.745394 2.746204 3.282340 1.120446 2.171001 2.767850 4.193132 4.087389 3.494257 4.927505 4.770844 2.533687 3.992900 4.080479 1.799693 0.000000 4.897688 3.444235 2.114936 3.898735 3.379312 2.168446 1.106039 4.623753 5.364071 2.679581 5.049028 3.924564 6.544934 4.095707 3.738168 4.211517 2.496364 2.463079 0.000000 5.253877 2.770555 2.162491 3.334799 2.731658 2.169895 1.119713 4.113744 4.502952 2.807806 4.487812 4.299707 6.027532 4.008468 2.552561 3.744440 2.452436 3.092218 1.802799 0.000000 8.224282 2.167657 4.568073 2.821676 4.231751 2.744410 4.191254 1.123372 3.436567 6.046999 2.187042 6.783341 2.837855 2.660604 4.765654 4.910318 3.035539 2.575122 4.843834 4.727223 0.000000 8.509236 2.109010 4.888979 2.658008 4.084509 3.400886 4.601648 1.104127 2.522751 6.294836 2.151035 7.121474 2.684662 3.062024 4.257400 4.751143 3.684938 3.743449 5.509884 4.781156 1.789263 0.000000 6.439489 3.463656 4.054763 2.182045 2.640319 4.614240 4.843342 4.047974 1.105604 4.967049 5.450722 5.205445 6.277279 2.587839 2.869282 2.385738 5.519038 4.887886 5.859997 5.061266 4.377518 3.594876 0.000000 7.182835 2.697342 4.218151 2.186478 2.869095 4.086982 4.482979 3.176735 1.105350 5.261967 4.268476 5.968751 5.115285 3.101320 2.608031 3.244042 4.723614 4.690714 5.582383 4.395370 3.917536 2.609485 1.793253 0.000000 7.740454 2.929633 4.695331 2.214759 3.486231 4.282311 5.052751 2.829521 1.103087 5.931081 4.209762 6.379689 4.747540 2.486237 3.775627 3.665384 4.995578 4.484098 6.054831 5.324737 3.090163 2.118188 1.776484 1.793086 0.000000 2.718431 4.623411 2.166413 4.157628 2.658368 4.330432 2.956548 6.108763 5.060691 1.123831 6.948940 2.188443 8.426231 4.643592 2.529780 2.849606 5.054518 4.827869 3.325372 2.863374 6.559437 6.517875 4.993072 5.128256 6.100833 0.000000 2.714275 4.826663 2.112299 4.615867 3.391952 3.998386 2.548969 6.231332 5.884131 1.105584 6.955431 2.154577 8.461693 4.810781 3.677177 3.736220 4.622464 4.228038 2.292417 2.876548 6.476020 6.893909 5.975107 6.130124 6.787297 1.789102 0.000000 9.071618 2.696810 5.342823 4.070751 4.997106 3.282534 4.385227 2.164809 4.436117 6.607246 1.107104 7.831631 2.189361 4.708025 4.850085 5.986900 2.794214 4.016398 5.086387 4.181237 3.091238 2.537521 5.522585 4.082486 4.469247 6.712167 6.889336 0.000000 9.023572 2.890068 5.262940 4.303717 5.292156 2.819834 4.192987 2.197465 5.081699 6.596434 1.106895 7.733378 2.171634 4.564109 5.478671 6.273257 2.120021 3.140822 4.604737 4.362475 2.509486 3.080170 6.139495 5.090335 5.021405 6.976960 6.710726 1.779575 0.000000 2.054464 5.519352 2.792059 4.740378 3.683178 4.938267 3.972519 6.758159 5.872111 2.179144 7.858246 1.100593 9.206146 4.459366 4.440039 3.387100 5.856956 4.704501 3.909281 4.697729 6.688499 7.291278 5.643404 6.482006 6.633626 3.099967 2.461351 8.054193 7.714801 0.000000 2.134683 5.251005 2.765930 4.164272 2.916614 5.140787 4.217203 6.538020 4.912115 2.202057 7.771757 1.110220 9.079538 4.112199 3.499569 2.213496 6.154203 5.154022 4.583662 4.695509 6.640958 6.821100 4.440906 5.444231 5.780939 2.594145 3.091423 7.844228 7.875876 1.793142 0.000000 10.732568 4.245661 6.972020 5.235785 6.631714 4.753930 6.261573 2.809480 5.466371 8.427436 2.201286 9.323953 1.106742 5.265246 6.917704 7.395621 4.448803 4.757993 6.807592 6.543127 2.637979 3.001802 6.497458 5.596452 4.885153 8.835844 8.741959 3.114967 2.551941 9.247195 9.225264 0.000000 10.818545 4.156213 7.073560 5.102555 6.448098 5.069331 6.418124 2.828950 4.936876 8.474721 2.200084 9.453859 1.106328 5.452996 6.473386 7.211190 4.816369 5.410362 7.163120 6.441470 3.248434 2.503564 5.985728 4.752970 4.388925 8.664144 8.911473 2.539718 3.100459 9.581558 9.253124 1.787038 0.000000 11.290349 4.724176 7.489604 5.977650 7.189272 5.167496 6.533784 3.520063 6.196955 8.855783 2.200187 9.967883 1.105036 6.287485 7.228031 8.091817 4.563786 5.483040 7.058198 6.539095 3.833135 3.722017 7.292347 6.021048 5.807215 9.109511 9.081831 2.552586 2.500277 10.013645 9.958376 1.786112 1.786632 0.000000 0.991068 6.808404 4.047592 6.027235 4.529903 6.472891 5.133129 8.248015 6.796552 2.676162 9.244856 2.022645 10.686210 6.220995 4.638179 4.143313 7.285510 6.692182 5.226763 5.262594 8.521876 8.608825 6.391433 7.041054 7.796467 2.474491 3.015985 9.108220 9.246009 2.884576 2.422589 10.980969 10.909095 11.435394 0.000000 C10H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,9,11,8,7,6,10,12,5,4,3,2,1/rA:35ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s4;s3;s8;s1s10;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9594866 0.3007663 0.2702815 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= 7503 NPrTT= 36924 LenC2= 6913 LenP2D= 22830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.48D-03 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.881615244771 -577.964352194102 -0.082736949331 -578.156901080300 -0.192548886198 -578.161414819754 -0.004513739455 -578.166190177226 -0.004775357471 -578.166225465484 -0.000035288258 -578.166234639906 -0.000009174422 -578.166374585721 -0.000139945816 -578.166374755510 -0.000000169788 -578.166374825955 -0.000000070445 -578.166374860937 -0.000000034982 -578.166374864516 -0.000000003579 -578.166374864572 -0.000000000056 -578.166374864565 0.000000000007 -578.166374865 14 5.751789853274e+02 -3.066647448923e+03 1.052713020693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597675. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.17D+02 1.65D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 6.00D+00 4.19D-01. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.47D-02 2.01D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 2.79D-06 1.40D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 1.37D-10 8.35D-07. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 4.94D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.502 0.480 119.500 -2.889 -0.332 102.234 204.195 0.167 189.851 -2.584 -2.143 181.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1654.600S 2018-02-27T11:19:19.000+01:00 -18.75536 -13.98812 -13.98303 -9.93642 -9.92368 -9.91898 -9.91489 -9.91433 -9.91078 -9.91064 -9.88892 -9.88346 -9.88272 -0.92067 -0.85464 -0.81759 -0.70895 -0.69763 -0.67349 -0.63311 -0.61458 -0.58079 -0.55588 -0.53296 -0.51664 -0.48606 -0.44915 -0.44322 -0.41960 -0.41680 -0.40717 -0.40228 -0.39343 -0.38333 -0.37049 -0.35308 -0.34801 -0.34357 -0.33827 -0.32754 -0.32050 -0.31845 -0.31027 -0.29845 -0.29331 -0.28572 -0.27981 -0.27348 -0.26729 -0.21557 -0.16441 -0.16117 0.03749 0.07014 0.08190 0.08788 0.09266 0.10145 0.10831 0.11519 0.12059 0.12869 0.13212 0.13574 0.13775 0.14764 0.15330 0.15573 0.16204 0.16678 0.17006 0.17536 0.18000 0.18131 0.18538 0.18828 0.19165 0.20071 0.21055 0.21308 0.22303 0.22585 0.22987 0.24110 0.24199 0.25318 0.26277 0.27139 0.28361 0.29012 0.29447 0.30857 0.31157 0.32704 0.32943 0.34053 0.34440 0.35973 0.36816 0.37823 0.38072 0.39022 0.40113 0.41416 0.41627 0.42089 0.43975 0.44641 0.47346 0.49115 0.49865 0.50164 0.51809 0.54805 0.57479 0.61468 0.63300 0.65149 0.68603 0.74068 0.77107 0.80599 0.82116 0.82716 0.85685 0.86207 0.87213 0.89979 0.91455 0.93852 0.94473 0.95891 0.96498 0.97406 1.00373 1.00851 1.02667 1.03676 1.07074 1.07654 1.08419 1.08854 1.09784 1.09859 1.11215 1.13162 1.14455 1.16470 1.17387 1.20530 1.23987 1.25297 1.26328 1.28611 1.32734 1.35315 1.38806 1.53066 1.55031 1.61210 1.65550 22.47286 22.51875 22.55521 22.57558 22.61139 22.63081 22.64625 22.65250 22.66740 22.69377 31.54959 31.56303 41.48172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N 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 -0.439900 -0.106368 -0.077810 0.007069 -0.406053 -0.363952 -0.386104 -0.298936 -0.761841 -0.346723 -0.393457 -0.324118 -0.692082 0.194228 0.183568 0.193178 0.204808 0.183446 0.206037 0.185924 0.165266 0.211513 0.211957 0.228867 0.222087 0.166776 0.224546 0.214256 0.203315 0.233211 0.189048 0.208783 0.209490 0.219660 0.330312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.109589 -0.106368 -0.077810 0.201298 -0.029307 0.024302 0.005858 0.077843 -0.098929 0.044599 0.024113 0.098140 -0.054150 0.00000 -7.54802347e-01 2.82172475e-01 -4.32936360e-01 1.58501814e+02 4.79885145e-01 1.19500068e+02 -2.88882929e+00 -3.32227258e-01 1.02233658e+02 -28.7047 -11.2550 0.0002 0.0003 0.0006 2.3384 32.4326 56.1354 67.1984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0810 55.8186 67.1156 69.5404 85.6645 115.9698 146.9438 190.0267 194.0117 232.6255 242.4800 249.5041 291.0361 302.0965 322.4066 344.2115 374.5165 385.9754 430.2791 462.4715 476.7034 529.6222 610.2796 738.0373 756.1138 798.2460 814.7442 868.8446 881.1985 900.7119 918.0637 949.8144 957.4582 987.8528 1033.5796 1041.2848 1046.4148 1063.2848 1074.7647 1082.4483 1106.5595 1117.2708 1126.8485 1145.6485 1153.1036 1160.6452 1167.0135 1213.2729 1225.4124 1250.6305 1262.7691 1274.0304 1290.8185 1295.9616 1301.2504 1311.1883 1314.2054 1334.1327 1340.9410 1354.2694 1368.6823 1374.4249 1379.5762 1385.8614 1393.2484 1396.3497 1451.3302 1456.3326 1460.2801 1464.9066 1469.0206 1474.2125 1477.8726 1480.0307 1480.3384 1487.2809 1490.5830 2818.2749 2823.9869 2833.8253 2849.7594 2854.3427 2870.1775 2964.7786 2973.6518 2984.6129 2985.3690 3030.1535 3031.1149 3037.4821 3038.2143 3049.2224 3057.3169 3072.4264 3076.3731 3078.1179 3090.2569 3102.2755 3554.1509 3.9662 1.6315 2.4626 3.5007 2.5790 2.6945 2.9354 1.5649 1.6290 1.1259 3.1717 2.1521 2.4516 1.7261 1.4898 2.4741 2.8330 2.7132 3.4441 3.2239 2.4384 3.6105 2.2530 2.9531 1.1382 1.1706 2.5772 2.1900 1.3809 1.4000 1.5820 1.7670 3.9274 2.3674 2.6743 2.0242 2.6066 1.8854 2.1287 2.8019 2.2510 1.8140 2.0644 2.1998 2.5304 1.8755 1.8354 1.6166 1.7126 1.2629 1.2826 1.2297 1.2013 1.1982 1.2298 1.4373 1.4111 1.2656 1.3141 1.3640 1.3853 1.3662 1.3727 1.2308 1.2433 1.4284 1.0791 1.0850 1.0881 1.0720 1.0916 1.0616 1.0560 1.0733 1.0580 1.0570 1.0798 1.0709 1.0724 1.0734 1.0750 1.0721 1.0695 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