Gaussian 09 GINC-KIMIK2131 CBGUSER 000034370 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22835.inp" -scrdir="/scratch/" chk=000034370.chk nprocshared=8 mem=31GB #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 000034370 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 7 9 24 7 10 4 5 12 13 6 14 15 7 16 17 8 18 19 11 20 21 10 22 23 25 26 27 28 29 1.3619 1.4318 1.0126 1.3089 1.4957 1.5318 1.5252 1.0974 1.0975 1.5301 1.0966 1.0967 1.4926 1.0958 1.0961 1.5285 1.0968 1.0969 1.5203 1.0962 1.0962 1.5362 1.0939 1.0938 1.0952 1.0951 1.0946 1.0946 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 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 7 7 9 7 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 1 1 2 6 6 6 11 11 20 1 1 1 10 10 22 2 2 2 9 9 25 8 8 8 27 27 28 1 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 24 24 10 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 5 5 11 20 21 20 21 21 10 22 23 22 23 23 9 25 26 25 26 26 27 28 29 28 29 29 110.063 126.1669 123.7347 103.8631 112.5447 109.582 109.3706 109.3062 109.5553 106.2875 111.2527 109.5709 109.3984 109.7038 109.6168 107.2091 111.0204 110.2916 110.1635 109.1209 108.5284 107.6316 111.3349 109.6379 109.5094 109.6382 109.4998 107.1256 116.8731 121.1571 121.9588 111.4962 109.8443 109.8792 109.2325 109.0662 107.2202 101.2538 111.2952 111.6952 111.4195 111.6158 109.3924 107.8849 109.2717 109.5343 110.931 110.9596 108.241 110.2584 111.0114 110.9874 108.0755 108.0861 108.3161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 24 24 7 7 7 24 24 24 10 10 7 7 7 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 7 7 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 5 2 5 10 22 23 10 22 23 1 5 9 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 26 -0.5828 178.233 -178.4721 0.3437 1.8711 -116.6316 120.779 179.8221 61.3194 -61.2699 -1.0808 -179.8864 2.2079 -118.4889 123.0932 -178.7887 59.7305 -57.533 -56.9439 -178.4246 64.3119 59.1985 -62.2823 -179.5458 -177.5765 61.3447 -57.3273 60.4224 -60.6564 -179.3284 -55.6683 -176.7471 64.5809 178.7671 -59.7355 57.5304 -59.8297 61.6677 178.9336 57.6392 179.1365 -63.5975 -91.6434 87.1115 30.1218 -151.1232 147.1417 -34.1033 -178.6352 60.1324 -57.5889 59.8676 -61.3648 -179.0861 -57.3929 -178.6253 63.6534 -179.9256 60.3355 -60.1889 -58.3377 -178.0766 61.399 58.555 -61.1839 178.2917 -2.4609 117.1914 -122.4515 115.9521 -124.3955 -4.0384 -121.4259 -1.7735 118.5836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4764 LenP2D= 15987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.67D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00313 0.00356 0.00381 0.00398 0.00480 0.00546 0.01346 0.01525 0.02332 0.03477 0.03487 0.03549 0.03565 0.04127 0.04513 0.04656 0.04809 0.04819 0.04876 0.05111 0.05398 0.05542 0.05604 0.05655 0.06025 0.08130 0.08216 0.08434 0.08443 0.08467 0.08875 0.09278 0.11290 0.11629 0.12172 0.12268 0.12276 0.12280 0.13166 0.15713 0.15987 0.16012 0.16117 0.19814 0.21367 0.21905 0.21927 0.22195 0.22329 0.22962 0.27159 0.28628 0.29280 0.29510 0.29636 0.29922 0.31219 0.31711 0.32896 0.33842 0.33919 0.34014 0.34033 0.34043 0.34075 0.34098 0.34103 0.34133 0.34167 0.34220 0.34266 0.34274 0.34285 0.34352 0.34385 0.34466 0.41699 0.45633 0.47846 0.60854 RFO step: Lambda=-2.87472194D-07. 1 2 3 0.00168214 0.00000199 0.00000000 0.00000307 0.00000271 0.00000271 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 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 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 2.64723 2.79239 1.92106 2.49477 2.84804 2.91926 2.93335 2.09715 2.09362 2.92028 2.09700 2.09869 2.85256 2.09654 2.08488 2.92195 2.09753 2.09847 2.91779 2.09589 2.09626 2.98638 2.09231 2.09265 2.08823 2.08865 2.08932 2.09112 2.09095 1.92619 2.18578 2.17116 1.85952 1.96013 1.90375 1.91489 1.92331 1.90232 1.85658 1.97569 1.90584 1.90840 1.90830 1.90702 1.85469 1.98530 1.90528 1.91750 1.91185 1.86709 1.87341 1.97589 1.90888 1.90942 1.90645 1.90484 1.85442 2.01172 2.10366 2.16780 1.97164 1.90495 1.90429 1.91242 1.91213 1.85472 1.75594 1.95076 1.94944 1.95921 1.95841 1.88921 1.87140 1.90642 1.90615 1.95140 1.95070 1.87733 1.94673 1.93704 1.93733 1.88117 1.88107 1.87769 -0.00105 3.14106 -3.13267 0.00944 -0.00151 -2.08405 2.07951 3.13021 1.04768 -1.07195 0.00322 -3.13891 -0.00399 -2.12168 2.11270 -3.13856 1.01441 -1.00814 -1.00117 -3.13139 1.12925 1.02610 -1.10411 -3.12666 -3.11158 1.03063 -1.01933 1.04532 -1.09565 3.13757 -0.98588 -3.12686 1.10637 3.12856 -1.02445 1.00006 -1.02579 1.10438 3.12890 0.99737 3.12754 -1.13113 -1.06537 2.07678 1.07199 -2.06904 3.09727 -0.04377 -3.14028 1.01081 -1.00902 1.01138 -1.12073 -3.14055 -1.00922 -3.14132 1.12204 3.13894 1.04102 -1.04624 -1.01634 -3.11426 1.08166 1.01209 -1.08584 3.11009 0.00324 2.09236 -2.08516 2.07965 -2.11441 -0.00874 -2.07128 0.01785 2.12351 -0.00001 0.00015 0.00000 -0.00005 0.00005 -0.00002 -0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00008 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00006 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00012 0.00025 -0.00001 -0.00020 -0.00009 -0.00013 -0.00010 0.00005 -0.00005 -0.00016 0.00005 0.00005 -0.00013 -0.00006 0.00008 -0.00011 0.00004 0.00006 -0.00016 0.00004 0.00004 -0.00007 -0.00001 -0.00009 -0.00003 -0.00003 -0.00006 0.00002 0.00001 -0.00012 -0.00003 0.00014 0.00010 -0.00031 -0.00004 0.00018 -0.00007 0.00001 0.00025 0.00011 0.00001 0.00006 -0.00001 -0.00005 -0.00013 0.00013 0.00007 -0.00026 -0.00017 0.00033 -0.00014 -0.00005 0.00010 -0.00007 0.00008 0.00007 -0.00014 0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00001 0.00009 -0.00015 -0.00001 0.00007 -0.00018 -0.00001 0.00007 0.00005 0.00001 0.00000 0.00001 -0.00011 -0.00010 0.00020 -0.00002 -0.00001 -0.00008 0.00006 0.00007 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0.00002 -0.00019 0.00015 -0.00010 -0.00029 0.00016 -0.00017 -0.00016 0.00012 0.00005 -0.00025 0.00007 0.00007 -0.00023 0.00005 0.00011 -0.00019 0.00008 0.00005 -0.00030 0.00002 -0.00014 -0.00005 -0.00016 -0.00008 0.00000 0.00000 -0.00028 -0.00008 0.00033 0.00001 -0.00054 0.00005 0.00002 0.00019 -0.00006 0.00039 0.00050 -0.00012 -0.00004 -0.00011 0.00004 -0.00032 0.00019 0.00020 -0.00013 0.00004 0.00013 -0.00048 -0.00001 0.00016 0.00004 -0.00002 0.00015 -0.00034 0.00018 -0.00009 -0.00009 0.00014 -0.00001 -0.00002 -0.00005 0.00024 -0.00032 0.00007 -0.00025 -0.00041 0.00021 0.00022 0.00014 0.00002 0.00037 -0.00045 -0.00012 -0.00037 0.00054 0.00005 0.00013 -0.00028 0.00010 0.00008 -0.00008 0.00002 -0.00083 0.00376 0.00290 0.00034 0.00017 0.00045 -0.00336 -0.00353 -0.00324 -0.00041 0.00049 0.00060 0.00052 -0.00009 0.00022 0.00011 0.00059 0.00014 0.00003 0.00051 0.00065 0.00054 0.00102 0.00126 0.00093 0.00147 0.00143 0.00110 0.00163 0.00089 0.00056 0.00109 0.00047 0.00055 0.00026 0.00057 0.00065 0.00036 0.00015 0.00023 -0.00006 -0.00002 -0.00096 0.00040 -0.00054 -0.00007 -0.00101 -0.00100 -0.00102 -0.00062 -0.00118 -0.00120 -0.00080 -0.00085 -0.00087 -0.00047 0.00202 0.00177 0.00197 0.00207 0.00182 0.00202 0.00179 0.00154 0.00173 -0.00056 -0.00016 0.00019 -0.00071 -0.00032 0.00004 -0.00021 0.00018 0.00054 2.64725 2.79300 1.92108 2.49458 2.84819 2.91916 2.93306 2.09730 2.09345 2.92012 2.09712 2.09874 2.85231 2.09661 2.08495 2.92172 2.09758 2.09858 2.91760 2.09597 2.09631 2.98608 2.09233 2.09250 2.08818 2.08849 2.08923 2.09113 2.09096 1.92591 2.18570 2.17149 1.85953 1.95959 1.90380 1.91491 1.92351 1.90226 1.85697 1.97619 1.90572 1.90836 1.90819 1.90706 1.85436 1.98549 1.90548 1.91737 1.91189 1.86722 1.87294 1.97587 1.90905 1.90946 1.90643 1.90499 1.85408 2.01189 2.10358 2.16771 1.97178 1.90494 1.90427 1.91237 1.91237 1.85440 1.75601 1.95052 1.94903 1.95942 1.95862 1.88935 1.87143 1.90679 1.90570 1.95128 1.95033 1.87787 1.94678 1.93717 1.93705 1.88127 1.88115 1.87761 -0.00102 3.14023 -3.12891 0.01234 -0.00117 -2.08388 2.07997 3.12686 1.04415 -1.07519 0.00281 -3.13842 -0.00339 -2.12116 2.11261 -3.13834 1.01453 -1.00755 -1.00103 -3.13135 1.12976 1.02675 -1.10357 -3.12564 -3.11032 1.03156 -1.01786 1.04676 -1.09455 3.13921 -0.98499 -3.12630 1.10746 3.12903 -1.02391 1.00032 -1.02522 1.10503 3.12926 0.99751 3.12776 -1.13120 -1.06539 2.07582 1.07239 -2.06958 3.09720 -0.04477 -3.14127 1.00979 -1.00963 1.01020 -1.12193 -3.14135 -1.01006 3.14100 1.12158 3.14097 1.04279 -1.04427 -1.01427 -3.11244 1.08368 1.01387 -1.08430 3.11182 0.00268 2.09220 -2.08496 2.07894 -2.11473 -0.00870 -2.07150 0.01803 2.12405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000024 0.009393 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.431879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 7 9 24 7 10 4 5 12 13 6 14 15 7 16 17 8 18 19 11 20 21 10 22 23 25 26 27 28 29 1.4009 1.4777 1.0166 1.3202 1.5071 1.5448 1.5523 1.1098 1.1079 1.5453 1.1097 1.1106 1.5095 1.1094 1.1033 1.5462 1.11 1.1105 1.544 1.1091 1.1093 1.5803 1.1072 1.1074 1.105 1.1053 1.1056 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 7 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 1 1 2 6 6 6 11 11 20 1 1 1 10 10 22 2 2 2 9 9 25 8 8 8 27 27 28 1 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 24 24 10 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 5 5 11 20 21 20 21 21 10 22 23 22 23 23 9 25 26 25 26 26 27 28 29 28 29 29 110.3626 125.2362 124.3986 106.5426 112.3072 109.0768 109.7153 110.1977 108.9949 106.3741 113.1989 109.1964 109.3433 109.3375 109.264 106.2657 113.7492 109.1648 109.8648 109.5408 106.9764 107.3388 113.2099 109.371 109.4018 109.2313 109.1394 106.2503 115.2629 120.5311 124.206 112.9668 109.1454 109.1078 109.5736 109.5571 106.2678 100.6081 111.7705 111.6947 112.2543 112.2084 108.2437 107.2234 109.2299 109.2145 111.8067 111.7669 107.5631 111.5397 110.9842 111.0007 107.7829 107.7774 107.5835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 24 24 7 7 7 24 24 24 10 10 7 7 7 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 7 7 10 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 2 5 2 5 10 22 23 10 22 23 1 5 9 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 -0.0599 179.9695 -179.4888 0.5406 -0.0866 -119.4071 119.1473 179.3481 60.0276 -61.418 0.1843 -179.8464 -0.2286 -121.5631 121.049 -179.8264 58.1215 -57.7623 -57.3631 -179.4151 64.7011 58.7914 -63.2607 -179.1445 -178.2804 59.0507 -58.4033 59.8927 -62.7762 179.7698 -56.4868 -179.1556 63.3904 179.2533 -58.6969 57.2993 -58.7735 63.2763 179.2725 57.1449 179.1947 -64.8091 -61.0415 118.9907 61.4206 -118.5472 177.4602 -2.5076 -179.9246 57.915 -57.8123 57.9476 -64.2128 -179.9401 -57.8239 180.0157 64.2884 179.8483 59.646 -59.9452 -58.2317 -178.434 61.9748 57.9884 -62.2139 178.1949 0.1854 119.8836 -119.4706 119.1551 -121.1466 -0.5009 -118.6757 1.0225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275812 0.000000 3.318387 3.250749 0.000000 4.692081 4.610388 1.531807 0.000000 2.487153 2.451338 1.525248 2.542513 0.000000 5.746258 5.668646 2.527235 1.530123 3.894920 0.000000 1.361882 1.308869 2.487446 3.859136 1.492583 5.014430 0.000000 7.093341 7.018115 3.886792 2.525783 5.067811 1.528548 6.341704 0.000000 1.431797 2.451155 4.470856 5.937478 3.710321 6.898336 2.289680 8.315902 0.000000 2.295278 1.495707 4.427288 5.890427 3.664481 6.861267 2.210976 8.280696 1.536159 0.000000 8.218124 8.154984 5.046901 3.878815 6.378041 2.520081 7.534158 1.520284 9.366385 9.343137 0.000000 3.119928 3.647072 1.097423 2.162773 2.153489 2.741813 2.731756 4.160080 4.263541 4.531348 5.140361 0.000000 3.681045 3.022018 1.097523 2.160143 2.156749 2.756509 2.698262 4.181298 4.565678 4.219961 5.177872 1.756270 0.000000 5.188539 4.699248 2.162052 1.096644 2.784712 2.162269 4.149005 2.765395 6.377880 6.110227 4.182407 3.067862 2.503294 0.000000 4.795353 5.117204 2.159904 1.096723 2.764890 2.161217 4.160016 2.746654 6.157375 6.323801 4.155153 2.517345 3.064680 1.765531 0.000000 2.622351 3.285174 2.164830 2.806468 1.095823 4.210020 2.121358 5.218911 4.000191 4.288692 6.580490 2.496010 3.068132 3.160132 2.580109 0.000000 3.309511 2.611822 2.163415 2.773175 1.096098 4.200317 2.114002 5.204301 4.367851 4.004287 6.585807 3.065429 2.523812 2.564969 3.080635 1.769151 0.000000 5.974047 5.551080 2.764191 2.161552 4.191108 1.096811 5.132645 2.160172 6.971914 6.740758 2.761217 3.075507 2.538660 2.503340 3.067155 4.745602 4.403416 0.000000 5.614186 5.888468 2.744631 2.159944 4.164511 1.096855 5.121885 2.158439 6.746414 6.911199 2.739504 2.501391 3.072559 3.066728 2.512927 4.371175 4.713590 1.764822 0.000000 7.454347 7.100480 4.194524 2.769393 5.216766 2.162374 6.545851 1.096242 8.659422 8.462283 2.147318 4.711317 4.385904 2.556155 3.090659 5.440343 5.120396 2.501831 3.066340 0.000000 7.154311 7.352803 4.168805 2.749687 5.175197 2.162800 6.521148 1.096218 8.466367 8.586131 2.145170 4.350443 4.707540 3.087554 2.514152 5.092955 5.366232 3.067896 2.515348 1.764927 0.000000 2.093841 3.172953 4.809767 6.305697 4.358299 7.066184 3.019403 8.534132 1.093861 2.187148 9.446572 4.395353 4.829161 6.866890 6.565623 4.670814 5.131437 7.091603 6.773106 8.978665 8.720817 0.000000 2.098617 3.212767 5.354634 6.756281 4.402351 7.811683 3.050435 9.180136 1.093762 2.189521 10.288122 5.168007 5.544549 7.160782 6.862003 4.509832 4.980785 7.954602 7.663996 9.506449 9.249787 1.785318 0.000000 1.012591 3.232263 3.483472 4.696541 2.770129 5.714997 2.123135 6.987169 2.164647 3.283067 8.098060 3.077003 4.076127 5.327251 4.594003 2.532947 3.715571 6.104873 5.456470 7.448156 6.911389 2.577370 2.582992 0.000000 3.033378 2.125551 5.284528 6.676276 4.321661 7.749427 2.940962 9.117073 2.182055 1.095219 10.244657 5.492088 5.100915 6.777718 7.068575 4.871896 4.467601 7.636386 7.873708 9.216620 9.399266 2.945281 2.330562 3.976243 0.000000 3.070975 2.128756 4.812919 6.303841 4.352211 7.080509 2.973994 8.551222 2.182291 1.095055 9.482146 4.846878 4.395054 6.551659 6.862514 5.090419 4.710783 6.815085 7.088276 8.757762 8.963387 2.328457 2.916721 4.011798 1.774674 0.000000 9.155176 9.091212 5.972478 4.678924 7.217709 3.470853 8.452585 2.159118 10.347431 10.323477 1.094591 6.116961 6.153497 4.852597 4.822441 7.347220 7.347938 3.761549 3.745786 2.473739 2.472581 10.467939 11.240708 9.002657 11.194501 10.502526 0.000000 8.156810 8.343424 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-0.09457 -0.02223 0.01360 -0.00078 -0.01078 -0.00852 0.00637 -0.00549 -0.00318 -0.00061 0.00311 -0.00023 -0.00007 -0.00001 0.00002 0.00023 0.00002 0.00002 0.00012 0.00033 0.00020 0.00019 -0.00040 0.00371 -0.00048 -0.00126 -0.00067 0.00340 -0.00672 0.01047 0.01667 -0.00124 -0.01692 0.00928 0.02465 -0.00228 0.00105 -0.02531 0.03967 0.00288 0.05238 -0.02543 -0.03072 -0.02550 0.08220 -0.00096 0.00631 0.10518 0.04603 -0.05409 0.09018 0.06991 -0.07267 0.01506 -0.00293 0.00413 -0.00702 -0.01418 -0.21173 -0.59091 0.33758 -0.16555 0.37377 -0.00139 -0.17282 -0.32749 -0.15462 0.20053 0.09954 -0.19004 -0.33909 0.67066 1.21914 -0.62600 1.05539 0.55475 -0.59414 -0.07515 0.50728 0.83632 -0.12408 0.16851 0.44831 0.05873 -0.11985 0.10751 0.34816 0.37942 0.01532 0.14230 0.17473 -0.16970 -0.13398 0.31516 0.18623 0.03903 -0.00674 0.00852 -0.21168 0.38194 0.11029 -0.20382 0.06915 0.69110 0.42856 -0.15230 0.09086 0.75822 0.37074 0.20504 0.36296 0.03076 0.06427 -0.20536 0.03419 -0.26663 0.27095 -0.21709 0.17831 0.38997 0.58010 0.26158 -1.04395 -0.21489 -0.55758 0.30973 -0.51884 0.62321 -0.13239 -0.58162 -0.38531 -0.16836 -1.42910 -1.27100 -0.48945 0.35876 0.65779 -0.43450 0.03860 -0.22258 0.00748 0.45614 -0.10753 0.20323 -0.19740 0.15317 0.07121 0.10254 -0.04745 0.00349 0.05578 0.07648 -0.07880 0.06795 0.06459 -0.00978 -0.01488 0.00026 -0.00071 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.15905 0.83123 0.82314 0.67347 1.01079 0.98485 1.15861 0.18849 0.18321 0.40723 1.15987 0.83024 0.88978 0.76221 0.89248 1.07524 0.92553 0.05415 0.30099 0.20943 1.17427 0.81420 0.72734 0.59878 0.85920 0.92709 0.88674 0.04630 0.21933 0.13557 1.17427 0.81420 0.72591 0.60177 0.86763 0.92065 0.88578 0.04506 0.20199 0.13498 1.17420 0.81415 0.72633 0.63399 0.86814 0.94606 0.89465 0.06528 0.24060 0.13743 1.17427 0.81422 0.72652 0.59644 0.86856 0.91964 0.88454 0.04020 0.19999 0.13870 1.17444 0.81389 0.78143 0.25903 0.89860 0.83893 0.81659 -0.02356 0.09724 0.13184 1.17426 0.81426 0.72635 0.58746 0.86522 0.92181 0.88806 0.05540 0.20301 0.13245 1.17426 0.81423 0.73559 0.58584 0.84053 0.91558 0.91252 0.10201 0.12899 0.18445 1.17430 0.81417 0.73714 0.62702 0.86600 0.84639 0.94358 0.14427 0.11606 0.22817 1.17422 0.81433 0.72675 0.66883 0.90102 0.92098 0.90066 0.18244 0.22945 0.18376 0.51965 0.28435 0.51632 0.24718 0.51873 0.27807 0.51954 0.28995 0.51792 0.28149 0.51288 0.24623 0.51862 0.28111 0.51904 0.28958 0.51943 0.27736 0.51970 0.28110 0.52277 0.25440 0.52223 0.25358 0.49635 0.20812 0.51986 0.25517 0.51997 0.25510 0.51629 0.26644 0.51581 0.27352 0.51561 0.27129 0.0742 3.3760 -0.4999 3.4136 -65.5155 -70.1734 -68.8420 8.4872 1.3422 -0.5427 2.6615 -1.9964 -0.6651 8.4872 1.3422 -0.5427 75.3295 12.7627 -1.6780 4.8551 13.8193 0.6681 14.7296 -1.0082 -4.9801 -0.1173 -4405.6624 -269.8847 -268.3516 39.0284 56.6629 33.5475 -2.6620 14.2798 -5.0789 -798.5352 -798.1715 -84.2897 -7.2761 -6.3072 1.4744 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 0 136.1097 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298644 0.000000 3.148962 3.604244 0.000000 4.595232 4.901689 1.544805 0.000000 2.527741 2.502417 1.552264 2.572224 0.000000 5.603209 6.122722 2.579788 1.545344 3.960074 0.000000 1.400852 1.320174 2.564272 3.929740 1.509512 5.143363 0.000000 7.016570 7.431979 3.963131 2.581140 5.153256 1.546229 6.480286 0.000000 1.477667 2.485815 4.484044 5.980644 3.795335 6.948169 2.363564 8.401690 0.000000 2.353869 1.507115 4.678307 6.116193 3.741925 7.216982 2.268761 8.620164 1.580324 0.000000 8.129226 8.676330 5.156173 3.959987 6.498377 2.576427 7.719643 1.544027 9.468477 9.774794 0.000000 2.887920 4.033340 1.109762 2.176838 2.197867 2.800401 2.831737 4.240498 4.259292 4.823236 5.261826 0.000000 3.426752 3.540478 1.107894 2.183707 2.180929 2.820869 2.786135 4.265767 4.534081 4.557368 5.290854 1.775447 0.000000 5.130454 4.937635 2.178332 1.109683 2.795598 2.180634 4.198401 2.816801 6.431906 6.298244 4.254262 3.091954 2.533077 0.000000 4.778363 5.289031 2.180903 1.110579 2.795396 2.180347 4.216788 2.803232 6.231830 6.481386 4.244165 2.536938 3.098225 1.776273 0.000000 2.839329 3.202361 2.184284 2.804377 1.109442 4.245263 2.151697 5.267714 4.173565 4.314043 6.672070 2.544145 3.094521 3.130620 2.568793 0.000000 3.403182 2.574494 2.188743 2.807686 1.103271 4.253109 2.113848 5.280207 4.470330 4.032075 6.686017 3.108113 2.536564 2.575573 3.124728 1.782591 0.000000 5.779460 6.101402 2.815719 2.181279 4.258173 1.109967 5.272696 2.180244 6.997466 7.156417 2.803529 3.132542 2.602177 2.531701 3.096610 4.789022 4.453186 0.000000 5.452694 6.376709 2.805456 2.182046 4.249965 1.110462 5.274417 2.179418 6.796080 7.302531 2.801303 2.567681 3.139664 3.097216 2.542184 4.437429 4.787384 1.776228 0.000000 7.381291 7.460079 4.252109 2.807032 5.269502 2.178485 6.649778 1.109098 8.733023 8.755353 2.182096 4.776751 4.459408 2.586541 3.120787 5.447151 5.161890 2.533579 3.093228 0.000000 7.126224 7.684268 4.243280 2.805712 5.260453 2.178143 6.648726 1.109295 8.570310 8.872675 2.182029 4.425317 4.790942 3.139980 2.569864 5.138488 5.450196 3.093461 2.532516 1.774802 0.000000 2.150120 3.246852 4.854414 6.389033 4.478691 7.154359 3.122884 8.665633 1.107205 2.246920 9.591866 4.503614 4.734457 6.908081 6.746336 4.965766 5.189864 7.089826 6.911669 9.060451 8.919699 0.000000 2.149320 3.243216 5.292730 6.724344 4.476701 7.745327 3.120565 9.155105 1.107381 2.246475 10.253591 4.993555 5.490471 7.207751 6.825345 4.620503 5.171081 7.899107 7.534850 9.519361 9.217187 1.794402 0.000000 1.016580 3.256366 3.084888 4.419619 2.794023 5.290487 2.153849 6.679108 2.216805 3.348325 7.722681 2.498958 3.544133 5.141178 4.478625 2.873383 3.832108 5.584928 4.964377 7.179108 6.705890 2.638873 2.644743 0.000000 3.125297 2.142328 5.552334 6.918749 4.419204 8.120850 3.020165 9.470440 2.239641 1.105045 10.692365 5.730157 5.526494 7.037151 7.183482 4.826638 4.601400 8.121048 8.234117 9.561864 9.655479 2.999841 2.409456 4.078965 0.000000 3.122126 2.142297 5.132411 6.588552 4.414693 7.556314 3.016830 8.994291 2.239305 1.105267 10.057000 5.305576 4.774831 6.724730 7.102166 5.150000 4.615563 7.334999 7.665477 9.100926 9.366826 2.409529 3.001967 4.071592 1.783213 0.000000 9.104158 9.589802 6.096114 4.779482 7.350457 3.540040 8.644456 2.204523 10.471130 10.744310 1.105618 6.250399 6.281231 4.944937 4.929800 7.447281 7.463509 3.820646 3.817324 2.531301 2.529611 10.639180 11.232746 8.694501 11.629749 11.054394 0.000000 8.065039 8.894533 5.310342 4.282038 6.714202 2.842139 7.845082 2.198237 9.396879 9.876815 1.106574 5.181222 5.506035 4.817464 4.469773 6.828820 7.070736 3.164256 2.613619 3.108507 2.548893 9.452527 10.134234 7.541559 10.816575 10.178456 1.787235 0.000000 8.295444 8.702906 5.319938 4.284613 6.723416 2.844689 7.848497 2.198379 9.549417 9.773745 1.106485 5.489011 5.221259 4.475484 4.810781 7.067112 6.851358 2.619123 3.165715 2.547678 3.108550 9.589574 10.414358 7.970599 10.735237 9.935842 1.787100 1.785662 0.000000 3.9427907 0.2958016 0.2874301 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4723 LenP2D= 15805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.306877758257 -462.371224089168 -0.064346330910 -462.532559797629 -0.161335708461 -461.944673883022 0.587885914606 -462.524893369660 -0.580219486638 -462.599321092195 -0.074427722535 -462.599469432776 -0.000148340581 -462.599539024904 -0.000069592127 -462.599541318515 -0.000002293612 -462.599590489882 -0.000049171367 -462.599590597323 -0.000000107441 -462.599590566281 0.000000031041 -462.599590614772 -0.000000048491 -462.599590619522 -0.000000004749 -462.599590619559 -0.000000000037 -462.599590619564 -0.000000000006 -462.599590620 16 4.609219414494e+02 -2.281052026073e+03 7.544582822501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91952160e-02 1.32820893e+00 -1.96676174e-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 7 7 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 -0.008518032 0.025546673 -0.011451482 0.007195236 -0.006143081 0.002956150 -0.005949313 -0.000927352 -0.000520255 0.005020739 0.002699917 0.008460700 0.003365945 0.000739675 -0.002890195 -0.000805857 -0.002215776 -0.010499626 -0.024122645 -0.020605668 -0.012294520 0.000137480 0.001048355 0.005437191 0.017808124 0.010053943 0.008565787 0.007541637 -0.016629832 0.009215636 -0.006926007 -0.000450914 -0.000790282 -0.000430941 0.007037093 0.003498035 0.001927106 -0.004572499 0.003565801 -0.000672773 -0.006819869 -0.003671002 -0.001602107 0.004806638 -0.006692888 -0.002960662 0.005073707 -0.006603640 -0.000195768 -0.004339468 -0.001281939 0.000669913 -0.004603346 0.006132315 0.000656601 0.006960266 0.003948428 0.000358146 -0.006677369 -0.004379741 0.000728156 0.004215361 -0.006951957 0.003355272 0.006467685 0.007029640 0.007803465 0.004494600 -0.002433891 -0.002647077 0.001561576 -0.002136523 0.004912493 -0.005273702 -0.001167826 0.001812712 -0.003763832 0.005839428 -0.008227790 -0.000024163 -0.000647914 0.000033720 0.006427278 0.003710128 -0.000267771 -0.004085894 0.006054442 0.025546673 0.007148940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.608837253248 -462.608883420524 -0.000046167275 -462.608883127880 0.000000292644 -462.608883796074 -0.000000668194 -462.608883815022 -0.000000018948 -462.608883816877 -0.000000001855 -462.608883817475 -0.000000000598 -462.608883817508 -0.000000000033 -462.608883817502 0.000000000006 -462.608883818 9 4.601357022391e+02 -2.259204871045e+03 7.439882612513e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -14.004387 -13.955799 -9.951678 -9.930148 -9.910403 -9.897592 -9.894552 -9.888885 -9.887980 -9.886775 -9.879100 -0.884429 -0.764306 -0.730242 -0.703522 -0.669924 -0.632032 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.15913 0.83124 0.81868 0.71047 0.97325 0.96993 1.17232 0.19030 0.18629 0.44294 1.15989 0.83024 0.89049 0.76600 0.87457 1.08175 0.92432 0.00628 0.32092 0.25653 1.17432 0.81423 0.72496 0.61577 0.85295 0.91054 0.88500 0.05770 0.19512 0.14976 1.17431 0.81423 0.72429 0.61703 0.85744 0.91251 0.88276 0.04127 0.19159 0.13910 1.17424 0.81418 0.72405 0.64574 0.85112 0.94411 0.89024 0.05598 0.22716 0.14241 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-0.354406 -0.366857 -0.481374 -0.695184 0.179975 0.219860 0.197095 0.185284 0.209231 0.239050 0.192004 0.184676 0.197100 0.194088 0.218165 0.218916 0.287941 0.224819 0.224247 0.216087 0.208752 0.210865 0.00000 -2.72692354e-01 1.24815050e+00 2.05764308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6931 3.1725 0.5230 3.2892 -67.3067 -70.9891 -69.5549 8.8065 3.8837 -1.0859 1.9768 -1.7055 -0.2713 8.8065 3.8837 -1.0859 62.2966 14.2322 1.1121 -0.7819 18.3893 10.0449 11.0486 -1.1072 1.9125 -1.8746 -4599.7560 -290.3347 -242.4670 95.9084 67.7651 72.6193 -31.3272 15.7873 -38.1741 -863.0200 -833.5669 -88.3800 -25.9936 9.5504 12.9790 0 -462.6088838 3.404E-9 5.535E-5 1.4697263,-1.2680158,-0.2017105,6.5474273,2.8874577,-0.807326 C01 [X(C9H18N2)] -0.2726924 1.2481505 0.2057643 @ -0.000098329 0.000085019 -0.000204509 -0.000130388 -0.000003302 0.000101545 0.000049967 -0.000022306 0.000010907 0.000007516 0.000034892 0.000076627 0.000002357 0.000051444 0.000074246 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AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000034370 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9111.inp" -scrdir="/scratch/" chk=000034370-Freq.chk nprocshared=8 mem=31GB #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 000034370 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000371 0.000085 0.119224 0.032145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.4720259338 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298644 0.000000 3.148962 3.604244 0.000000 4.595233 4.901688 1.544806 0.000000 2.527741 2.502417 1.552264 2.572224 0.000000 5.603209 6.122722 2.579789 1.545344 3.960074 0.000000 1.400853 1.320174 2.564272 3.929740 1.509512 5.143364 0.000000 7.016571 7.431978 3.963131 2.581140 5.153256 1.546229 6.480287 0.000000 1.477667 2.485815 4.484043 5.980644 3.795334 6.948169 2.363564 8.401690 0.000000 2.353868 1.507115 4.678306 6.116193 3.741924 7.216982 2.268760 8.620163 1.580324 0.000000 8.129227 8.676329 5.156174 3.959987 6.498376 2.576427 7.719643 1.544027 9.468477 9.774793 0.000000 2.887920 4.033340 1.109762 2.176839 2.197866 2.800401 2.831737 4.240498 4.259291 4.823235 5.261827 0.000000 3.426752 3.540478 1.107894 2.183707 2.180928 2.820869 2.786136 4.265767 4.534081 4.557367 5.290854 1.775447 0.000000 5.130454 4.937634 2.178333 1.109683 2.795597 2.180634 4.198401 2.816802 6.431905 6.298243 4.254262 3.091955 2.533077 0.000000 4.778363 5.289031 2.180903 1.110579 2.795396 2.180347 4.216789 2.803232 6.231830 6.481386 4.244165 2.536938 3.098226 1.776274 0.000000 2.839329 3.202361 2.184285 2.804377 1.109442 4.245263 2.151697 5.267714 4.173565 4.314043 6.672070 2.544145 3.094522 3.130620 2.568793 0.000000 3.403182 2.574494 2.188743 2.807686 1.103271 4.253109 2.113848 5.280207 4.470329 4.032075 6.686018 3.108113 2.536565 2.575573 3.124728 1.782591 0.000000 5.779460 6.101402 2.815719 2.181279 4.258172 1.109967 5.272696 2.180244 6.997465 7.156416 2.803529 3.132542 2.602176 2.531701 3.096610 4.789022 4.453186 0.000000 5.452694 6.376709 2.805457 2.182047 4.249966 1.110463 5.274417 2.179418 6.796079 7.302530 2.801303 2.567682 3.139664 3.097216 2.542184 4.437430 4.787385 1.776229 0.000000 7.381291 7.460079 4.252110 2.807032 5.269502 2.178484 6.649779 1.109098 8.733023 8.755353 2.182095 4.776752 4.459408 2.586541 3.120787 5.447151 5.161890 2.533579 3.093228 0.000000 7.126225 7.684269 4.243280 2.805712 5.260454 2.178143 6.648727 1.109295 8.570310 8.872675 2.182028 4.425318 4.790942 3.139981 2.569864 5.138488 5.450197 3.093461 2.532517 1.774802 0.000000 2.150120 3.246852 4.854414 6.389034 4.478692 7.154359 3.122884 8.665633 1.107205 2.246919 9.591867 4.503614 4.734457 6.908081 6.746336 4.965766 5.189864 7.089826 6.911669 9.060451 8.919699 0.000000 2.149319 3.243217 5.292730 6.724344 4.476701 7.745327 3.120565 9.155105 1.107382 2.246476 10.253591 4.993555 5.490471 7.207751 6.825345 4.620504 5.171080 7.899107 7.534850 9.519361 9.217188 1.794402 0.000000 1.016581 3.256367 3.084887 4.419619 2.794023 5.290487 2.153849 6.679107 2.216805 3.348325 7.722681 2.498957 3.544133 5.141178 4.478625 2.873383 3.832108 5.584927 4.964377 7.179108 6.705891 2.638873 2.644744 0.000000 3.125296 2.142328 5.552333 6.918748 4.419204 8.120850 3.020164 9.470440 2.239641 1.105045 10.692365 5.730156 5.526494 7.037150 7.183481 4.826638 4.601399 8.121047 8.234117 9.561864 9.655479 2.999841 2.409457 4.078965 0.000000 3.122127 2.142297 5.132411 6.588552 4.414693 7.556313 3.016830 8.994291 2.239306 1.105267 10.057000 5.305576 4.774831 6.724729 7.102166 5.150000 4.615562 7.334999 7.665477 9.100926 9.366826 2.409529 3.001968 4.071592 1.783214 0.000000 9.104159 9.589802 6.096114 4.779482 7.350457 3.540040 8.644457 2.204523 10.471130 10.744309 1.105618 6.250399 6.281231 4.944938 4.929800 7.447281 7.463510 3.820646 3.817324 2.531301 2.529610 10.639181 11.232746 8.694500 11.629749 11.054394 0.000000 8.065040 8.894533 5.310342 4.282038 6.714201 2.842140 7.845082 2.198237 9.396878 9.876815 1.106574 5.181222 5.506035 4.817464 4.469773 6.828820 7.070736 3.164256 2.613619 3.108507 2.548893 9.452527 10.134234 7.541558 10.816575 10.178456 1.787235 0.000000 8.295445 8.702906 5.319938 4.284613 6.723416 2.844690 7.848498 2.198379 9.549417 9.773745 1.106485 5.489012 5.221260 4.475485 4.810782 7.067112 6.851359 2.619124 3.165715 2.547679 3.108550 9.589575 10.414359 7.970599 10.735237 9.935842 1.787100 1.785662 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:11,8,6,4,3,5,9,10,7,1,2/CRV:9.3,11.2/rA:29NN2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s6;s1;s2s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9427901 0.2958016 0.2874301 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= 5253 NPrTT= 25936 LenC2= 4723 LenP2D= 15805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.341254548544 -462.394234417282 -0.052979868738 -462.539137710235 -0.144903292954 -461.928466568482 0.610671141754 -462.530838466541 -0.602371898059 -462.608663622814 -0.077825156272 -462.608738102472 -0.000074479658 -462.608835338025 -0.000097235553 -462.608838602922 -0.000003264897 -462.608872572169 -0.000033969246 -462.608872645993 -0.000000073825 -462.608872642268 0.000000003726 -462.608872672815 -0.000000030547 -462.608872681968 -0.000000009152 -462.608872682061 -0.000000000093 -462.608872682063 -0.000000000003 -462.608872682059 0.000000000004 -462.608872682 17 4.601356535234e+02 -2.259204713458e+03 7.439881613183e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179201. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.20D+02 5.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 2.09D+01 1.49D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 4.65D-02 2.08D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.06D-05 3.20D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 4.27D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 9.47D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.920 0.316 99.988 6.511 -3.881 89.061 180.211 -7.062 181.590 17.660 -21.080 156.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.700S Tue May 2 04:35:56 2017 -14.00439 -13.95580 -9.95168 -9.93015 -9.91040 -9.89759 -9.89455 -9.88889 -9.88798 -9.88678 -9.87910 -0.88443 -0.76431 -0.73024 -0.70352 -0.66993 -0.63203 -0.57928 -0.55243 -0.52482 -0.51282 -0.50741 -0.45400 -0.42693 -0.41983 -0.39945 -0.38108 -0.37098 -0.36838 -0.34986 -0.34178 -0.33562 -0.32957 -0.32234 -0.30924 -0.30011 -0.28686 -0.28214 -0.27753 -0.27384 -0.26142 -0.19426 -0.16491 0.00675 0.05497 0.08551 0.09071 0.09710 0.10622 0.10883 0.11704 0.11774 0.14263 0.14556 0.14779 0.15749 0.15909 0.16183 0.16495 0.17815 0.18052 0.18194 0.19162 0.19635 0.20929 0.22148 0.22786 0.23366 0.23820 0.24629 0.25280 0.26177 0.26625 0.27281 0.27490 0.27898 0.30067 0.30670 0.31790 0.32650 0.33310 0.34541 0.35144 0.36152 0.37050 0.37389 0.38726 0.40350 0.42479 0.43724 0.44372 0.46283 0.47031 0.48875 0.49563 0.51132 0.51740 0.54323 0.56156 0.59354 0.61630 0.64448 0.69494 0.70444 0.74089 0.82850 0.84779 0.86235 0.89690 0.91501 0.94316 0.95407 0.97231 0.97893 0.99641 1.00687 1.01851 1.05048 1.06691 1.08069 1.08503 1.09391 1.11462 1.15621 1.16014 1.17088 1.17855 1.19831 1.24105 1.26530 1.31308 1.34188 1.40333 1.50346 1.54293 22.45548 22.52787 22.54194 22.58888 22.62071 22.62987 22.66357 22.68237 22.68545 31.48686 31.58182 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 N N 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 -0.454592 -0.110883 -0.380432 -0.354518 -0.469127 -0.354188 0.213432 -0.354337 -0.366876 -0.481526 -0.695239 0.179999 0.219866 0.197096 0.185294 0.209195 0.239030 0.192031 0.184689 0.197091 0.194086 0.218168 0.218915 0.287963 0.224838 0.224284 0.216097 0.208765 0.210880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.166629 -0.110883 0.019432 0.027872 -0.020903 0.022532 0.213432 0.036839 0.070207 -0.032404 -0.059497 0.00000 -2.88219976e-01 1.14395978e+00 -5.31880694e-01 1.41920194e+02 3.16067972e-01 9.99877211e+01 6.51083456e+00 -3.88061166e+00 8.90606975e+01 -40.7522 -13.7883 -7.1435 -0.0007 -0.0006 0.0004 3.7377 30.0845 37.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.2314 29.7778 37.3431 56.8152 70.0363 112.3060 132.0119 145.4693 227.3319 233.7422 257.3361 306.7599 326.7236 422.7283 433.3682 613.5831 713.4985 719.7339 729.0268 734.2144 781.2612 824.4202 868.5127 887.2087 893.6317 924.5311 960.9360 983.8907 1008.3100 1023.3695 1047.8304 1066.0434 1076.9243 1080.6938 1101.4103 1115.5452 1166.3626 1190.9639 1211.4871 1225.4059 1231.4488 1250.9654 1269.9639 1277.4852 1281.6379 1285.9812 1292.6543 1304.4106 1328.8165 1348.9633 1353.3048 1389.1967 1443.2976 1456.2391 1461.7580 1464.9372 1470.1970 1472.5730 1477.1963 1481.1349 1487.9182 1507.7584 1603.8605 2952.0428 2956.0709 2965.1839 2967.6045 2969.0886 2971.7862 2976.8731 2988.9944 3003.2892 3004.6389 3010.3857 3023.4888 3039.2515 3054.4013 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1.4043 1.3787 1.3403 1.3981 1.4189 1.5295 10.2559 5.4369 5.4533 5.4934 5.4833 5.5046 5.3942 5.5745 5.7673 5.6343 5.8450 5.9180 5.9336 6.0021 6.0837 6.1040 6.1067 6.1158 8.3214 15.6802 0.4488 0.4938 0.2822 0.6165 0.1638 0.1504 1.3502 0.0315 7.0688 53.1569 83.0979 5.7759 1.9596 0.6110 1.4453 0.5088 13.0711 1.3540 0.4467 0.9691 1.4976 6.4011 3.4626 4.7798 26.7644 1.7747 3.4245 2.2904 2.6053 11.8425 0.4752 0.3787 0.0425 2.3349 13.5119 2.0205 0.8186 0.1476 3.2704 7.7276 6.3611 53.7621 1.8455 6.3132 7.4700 3.3030 1.3687 0.6569 1.5975 0.4026 11.2228 89.6981 5.7221 1.5359 1.5091 0.8229 3.2483 12.2922 5.4984 24.0542 15.1163 119.1006 0.3146 9.3550 7.4490 84.8970 102.0539 35.3343 42.2876 5.7693 82.9769 2.0476 22.6192 3.0472 88.3688 56.5839 87.3399 54.3569 37.1715 14.4224 7 7 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 -0.04 0.07 0.12 0.00 -0.01 -0.03 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 0.08 -0.07 -0.14 -0.05 0.03 0.10 0.00 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