Gaussian 09 GINC-KIMIK2029 CBGUSER 000165177 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13673.inp" -scrdir="/scratch/" chk=000165177.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 31 3 4 5 7 13 14 8 15 16 11 17 18 9 10 12 19 20 21 22 23 24 25 26 27 28 29 30 12 1.4283 0.9728 1.4642 1.4643 1.4572 1.5194 1.0977 1.0957 1.5193 1.0973 1.0946 1.4656 1.095 1.0976 1.5275 1.5284 1.4732 1.0954 1.0945 1.0961 1.0955 1.0943 1.0961 1.0958 1.0961 1.0969 1.096 1.0967 1.0956 1.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 11 11 17 1 1 1 9 9 10 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 31 4 5 5 7 13 14 13 14 14 8 15 16 15 16 16 11 17 18 17 18 18 9 10 12 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.2651 110.2568 110.644 110.6408 111.1793 111.7872 110.8069 109.3424 106.1936 107.3042 111.1869 111.9819 110.9257 109.8106 105.0702 107.581 110.902 111.4985 111.4737 105.7292 109.8228 107.1937 107.3618 108.5317 109.4251 110.5216 110.2811 110.6381 111.8916 112.5993 109.3954 109.1939 107.1679 106.3001 111.8087 112.5204 109.529 109.0254 107.2571 106.4276 111.7578 110.9184 111.2014 108.4527 107.8486 106.4506 110.8851 110.8686 111.8477 106.4352 108.5595 108.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 5 6 5 6 11 12 11 12 12 11 12 11 14 21 14 21 -1 -1 -2 -2 180.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.025 179.8894 179.9856 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 31 31 31 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 10 12 7 13 14 7 13 14 8 15 16 8 15 16 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 10 1 9 10 1 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -57.9306 -177.4149 61.7621 -57.2767 65.2302 -175.1287 -179.9994 -57.4925 62.1487 177.2746 -59.4654 60.7389 -60.0009 63.2591 -176.5366 -60.0024 -177.5387 62.7024 177.4987 59.9625 -59.7964 -47.5085 75.93 -166.1104 -171.4169 -47.9783 69.9813 73.1028 -163.4587 -45.4991 -47.8081 75.2861 -166.5561 -172.3028 -49.2087 68.9491 72.2622 -164.6437 -46.4859 -139.4826 -21.599 101.0305 -18.4443 99.4393 -137.9312 96.8214 -145.295 -22.6655 -179.1985 -58.0403 60.2182 -60.9957 60.1625 178.421 61.6569 -177.1849 -58.9265 58.0586 -59.9468 179.3921 -59.4268 -177.4322 61.9066 178.1293 60.1239 -60.5373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5639 LenP2D= 18690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.56D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00058 0.00256 0.00336 0.00418 0.00599 0.00646 0.00897 0.01069 0.02679 0.02886 0.03710 0.03975 0.04320 0.04390 0.04686 0.04964 0.05497 0.05524 0.05588 0.05612 0.05659 0.05685 0.05743 0.05753 0.05770 0.05834 0.06100 0.06438 0.08078 0.08838 0.09513 0.09627 0.11771 0.12797 0.13039 0.13664 0.15300 0.15832 0.15931 0.15941 0.16005 0.16008 0.16020 0.16087 0.16104 0.16226 0.16347 0.16374 0.16588 0.16762 0.17203 0.19238 0.19627 0.22906 0.24402 0.28581 0.29212 0.30384 0.30745 0.31568 0.33206 0.33740 0.33951 0.34003 0.34059 0.34087 0.34120 0.34129 0.34136 0.34179 0.34197 0.34212 0.34236 0.34289 0.34309 0.34346 0.34409 0.34821 0.35677 0.36313 0.37190 0.37557 0.38949 0.41564 0.52664 1.05771 RFO step: Lambda=-5.01387614D-09. 1 2 3 0.00243514 0.00000254 0.00000000 0.00000167 0.00000012 0.00000012 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 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 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 2.82457 1.87546 2.81670 2.81398 2.81992 2.90979 2.11930 2.08898 2.91222 2.12059 2.08598 2.78564 2.08928 2.12247 2.92999 2.91420 2.80241 2.08598 2.08828 2.08964 2.08592 2.08835 2.08949 2.08734 2.08595 2.08799 2.08575 2.08236 2.08480 2.33356 1.88557 1.96931 1.94575 1.93423 1.97428 1.94241 1.86450 1.91883 1.89509 1.86403 1.97974 1.94228 1.87257 1.91577 1.88882 1.85943 1.98622 1.88700 1.94611 1.88956 1.89402 1.85565 1.90603 1.81447 1.91986 1.94752 1.92341 1.94944 1.91865 1.96554 1.92073 1.88716 1.89634 1.87360 1.91958 1.96656 1.92176 1.88696 1.89575 1.87124 1.93719 1.90154 1.93635 1.90251 1.88700 1.89861 1.90404 1.92093 1.93148 1.89542 1.90703 1.90453 3.17523 3.12422 3.12527 3.10538 -1.22489 2.97766 0.88805 -1.25466 0.91581 2.94440 2.83874 -1.27398 0.75461 2.83746 -1.27525 0.75249 -1.24971 0.92077 2.94850 -1.09768 3.08566 1.05179 2.97638 0.87654 -1.15733 -0.95602 1.14945 -3.04405 -3.13929 -1.03381 1.05588 1.11042 -3.06729 -0.97760 -0.94310 1.16347 -3.03164 -3.12787 -1.02130 1.06678 1.13256 -3.04405 -0.95597 -1.78098 0.31220 2.49710 0.31388 2.40705 -1.69122 2.31325 -1.87676 0.30815 -3.06157 -0.96654 1.12317 -1.06548 1.02955 3.11926 1.11083 -3.07732 -0.98762 1.01486 -1.06314 3.11355 -1.03723 -3.11522 1.06146 3.08427 1.00627 -1.10023 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00015 0.00001 0.00008 -0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00006 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 -0.00007 -0.00003 0.00001 0.00000 0.00007 -0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00006 -0.00003 0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00007 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00010 -0.00015 0.00002 0.00002 -0.00014 -0.00009 -0.00013 0.00029 0.00035 0.00030 0.00047 0.00053 0.00048 0.00090 0.00096 0.00095 0.00064 0.00069 0.00068 -0.00007 -0.00008 -0.00010 0.00016 0.00015 0.00013 0.00035 0.00042 0.00039 0.00032 0.00038 0.00036 0.00033 0.00040 0.00037 0.00054 0.00060 0.00058 0.00049 0.00055 0.00053 0.00049 0.00055 0.00053 0.00244 0.00247 0.00232 0.00246 0.00249 0.00234 0.00256 0.00259 0.00244 0.00041 0.00036 0.00039 0.00042 0.00037 0.00039 0.00036 0.00031 0.00034 0.00003 0.00003 0.00005 0.00001 0.00002 0.00003 0.00010 0.00010 0.00012 -0.00006 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00005 -0.00008 -0.00009 -0.00011 -0.00026 -0.00030 -0.00028 -0.00023 -0.00027 -0.00025 0.00039 0.00040 0.00037 0.00037 0.00037 0.00035 0.00006 0.00007 0.00003 0.00014 0.00015 0.00011 -0.00035 -0.00038 -0.00038 -0.00030 -0.00032 -0.00032 -0.00031 -0.00033 -0.00033 0.00011 0.00013 0.00012 0.00012 0.00014 0.00013 0.00011 0.00013 0.00012 0.00054 0.00052 0.00048 0.00049 0.00048 0.00043 0.00055 0.00054 0.00049 0.00011 0.00008 0.00008 0.00016 0.00013 0.00013 0.00013 0.00009 0.00009 0.00019 0.00020 0.00020 0.00017 0.00017 0.00017 0.00022 0.00023 0.00022 -0.00008 -0.00001 0.00006 0.00001 0.00009 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00017 -0.00013 0.00002 0.00005 -0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00002 -0.00006 0.00001 -0.00003 0.00001 -0.00008 0.00002 -0.00003 0.00004 0.00001 0.00005 0.00004 0.00007 0.00004 -0.00009 -0.00006 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00008 -0.00003 0.00001 -0.00004 -0.00005 -0.00008 0.00000 0.00012 -0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00016 0.00012 0.00007 -0.00022 -0.00018 -0.00024 0.00003 0.00005 0.00002 0.00024 0.00026 0.00023 0.00130 0.00135 0.00132 0.00101 0.00106 0.00103 -0.00001 -0.00002 -0.00007 0.00031 0.00030 0.00024 0.00000 0.00004 0.00002 0.00002 0.00006 0.00004 0.00003 0.00007 0.00004 0.00064 0.00073 0.00070 0.00060 0.00069 0.00066 0.00060 0.00069 0.00066 0.00298 0.00300 0.00280 0.00295 0.00297 0.00278 0.00310 0.00312 0.00293 0.00052 0.00044 0.00047 0.00059 0.00050 0.00053 0.00049 0.00040 0.00043 0.00022 0.00024 0.00024 0.00018 0.00019 0.00020 0.00032 0.00033 0.00034 2.82449 1.87545 2.81677 2.81399 2.82001 2.90976 2.11931 2.08897 2.91220 2.12061 2.08598 2.78564 2.08926 2.12245 2.93005 2.91420 2.80241 2.08598 2.08828 2.08964 2.08593 2.08835 2.08949 2.08735 2.08596 2.08798 2.08574 2.08237 2.08478 2.33355 1.88560 1.96914 1.94563 1.93424 1.97433 1.94235 1.86451 1.91885 1.89507 1.86402 1.97982 1.94225 1.87252 1.91578 1.88879 1.85944 1.98614 1.88702 1.94608 1.88960 1.89404 1.85570 1.90607 1.81454 1.91990 1.94743 1.92335 1.94945 1.91866 1.96559 1.92070 1.88716 1.89633 1.87357 1.91960 1.96665 1.92173 1.88698 1.89571 1.87119 1.93712 1.90154 1.93648 1.90247 1.88702 1.89857 1.90405 1.92093 1.93145 1.89540 1.90705 1.90453 3.17515 3.12407 3.12540 3.10544 -1.22511 2.97749 0.88781 -1.25463 0.91586 2.94442 2.83898 -1.27372 0.75484 2.83876 -1.27390 0.75381 -1.24870 0.92183 2.94953 -1.09768 3.08565 1.05172 2.97669 0.87684 -1.15709 -0.95602 1.14949 -3.04403 -3.13927 -1.03375 1.05591 1.11045 -3.06723 -0.97756 -0.94246 1.16419 -3.03094 -3.12726 -1.02061 1.06744 1.13317 -3.04337 -0.95531 -1.77800 0.31519 2.49991 0.31683 2.41002 -1.68845 2.31635 -1.87364 0.31108 -3.06105 -0.96610 1.12363 -1.06490 1.03005 3.11978 1.11132 -3.07692 -0.98719 1.01508 -1.06290 3.11379 -1.03705 -3.11504 1.06166 3.08459 1.00660 -1.09989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009199 0.002435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215987e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 31 3 4 5 7 13 14 8 15 16 11 17 18 9 10 12 19 20 21 22 23 24 25 26 27 28 29 30 12 1.4947 0.9924 1.4905 1.4891 1.4922 1.5398 1.1215 1.1054 1.5411 1.1222 1.1039 1.4741 1.1056 1.1232 1.5505 1.5421 1.483 1.1039 1.1051 1.1058 1.1038 1.1051 1.1057 1.1046 1.1038 1.1049 1.1037 1.1019 1.1032 1.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 11 11 17 1 1 1 9 9 10 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 31 4 5 5 7 13 14 13 14 14 8 15 16 15 16 16 11 17 18 17 18 18 9 10 12 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.0354 112.8333 111.4835 110.823 113.1179 111.2918 106.8282 109.941 108.5807 106.8008 113.4306 111.2843 107.2905 109.7657 108.2215 106.5375 113.8022 108.1171 111.5037 108.2638 108.5195 106.3209 109.2074 103.9615 110.0 111.5847 110.2031 111.6949 109.9304 112.6171 110.0495 108.1262 108.6521 107.3492 109.984 112.6758 110.1089 108.1151 108.6184 107.214 110.9929 108.9502 110.945 109.0056 108.117 108.7823 109.0932 110.0613 110.6654 108.5997 109.265 109.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 5 6 5 11 12 11 12 11 12 14 21 14 -1 -1 -2 181.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0047 179.0649 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 31 31 31 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 10 12 7 13 14 7 13 14 8 15 16 8 15 16 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 10 1 9 10 1 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -70.1811 170.6075 50.8816 -71.8864 52.4721 168.7019 162.6476 -72.9939 43.2359 162.5748 -73.0664 43.1143 -71.6028 52.756 168.9367 -62.8922 176.7955 60.2634 170.5343 50.222 -66.3102 -54.776 65.8587 -174.4109 -179.8678 -59.2331 60.4973 63.6224 -175.7429 -56.0125 -54.0358 66.6616 -173.6999 -179.2136 -58.5162 61.1223 64.8911 -174.4115 -54.773 -102.0427 17.8875 143.0735 17.9839 137.914 -96.9 132.5392 -107.5306 17.6554 -175.4152 -55.3785 64.3527 -61.0477 58.9889 178.7202 63.6458 -176.3175 -56.5863 58.1472 -60.9132 178.3932 -59.4289 -178.4892 60.8171 176.7157 57.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.730420 0.000000 5.988736 1.464233 0.000000 7.061253 1.464286 2.402660 0.000000 4.806327 1.457221 2.402497 2.402495 0.000000 1.428301 4.857546 4.846041 6.273640 4.140139 0.000000 7.218916 2.461726 1.519397 2.853294 3.757141 6.024085 0.000000 7.303456 2.461761 3.759389 1.519253 2.884534 6.781870 4.238916 0.000000 2.382288 5.221295 5.097138 6.673983 4.886014 1.527478 5.965617 7.226253 0.000000 2.400749 5.630159 5.307009 7.014257 4.892426 1.528374 6.503319 7.715074 2.511159 0.000000 3.425257 2.407390 2.847447 3.705754 1.465634 2.674511 4.245183 4.211005 3.509814 3.517318 0.000000 2.368522 3.467079 3.639141 4.844882 2.666955 1.473186 4.945235 5.353264 2.462410 2.468482 1.201325 0.000000 6.362784 2.131199 1.097689 2.722245 2.663590 5.219565 2.149022 4.136489 5.690791 5.418421 3.208891 4.017168 0.000000 5.236104 2.117628 1.095703 3.363284 2.684634 3.984445 2.106587 4.570882 4.121727 4.404877 2.518164 2.975338 1.766631 0.000000 7.490963 2.133359 2.678805 1.097348 2.711514 6.679521 3.223824 2.154608 7.243462 7.224496 4.076518 5.236744 2.535778 3.708422 0.000000 7.811362 2.118302 2.671941 1.094604 3.361560 6.939839 2.487685 2.090705 7.140492 7.691566 4.518064 5.577292 3.113736 3.655843 1.768604 0.000000 4.932689 2.119412 3.368087 2.675267 1.094953 4.559283 4.575627 2.527126 5.322476 5.489939 2.053557 3.144968 3.689862 3.679083 3.091275 3.667021 0.000000 5.296980 2.121154 2.697949 2.674760 1.097612 4.627759 4.102521 3.272166 5.565527 5.087591 2.108054 3.208962 2.491303 3.099889 2.518211 3.696409 1.764712 0.000000 7.236865 2.656768 2.179341 3.072200 4.040223 6.111613 1.095386 4.202281 5.844668 6.796404 4.451965 5.091500 3.072146 2.550798 3.740785 2.541928 4.692677 4.622929 0.000000 8.120015 2.882789 2.187402 2.708060 4.195110 6.965902 1.094536 4.109608 7.008405 7.409648 4.960054 5.794413 2.449304 3.034710 2.862600 2.117733 4.934805 4.370404 1.784998 0.000000 7.488875 3.390205 2.148522 3.907056 4.536849 6.185318 1.096109 5.322364 6.016672 6.472910 4.784559 5.293554 2.541140 2.332955 4.151607 3.554562 5.451248 4.805166 1.763557 1.752973 0.000000 7.006734 2.657545 4.032254 2.178290 3.121756 6.563269 4.434766 1.095519 6.844838 7.664434 4.197349 5.223422 4.643776 4.671920 3.076215 2.526752 2.625964 3.803340 4.139085 4.490467 5.511103 0.000000 7.036096 2.876412 4.208577 2.186109 2.734044 6.661777 4.973916 1.094276 7.311989 7.553301 4.077053 5.226962 4.419455 4.945546 2.462005 3.023421 2.124747 2.929953 5.059484 4.891436 6.016269 1.783028 0.000000 8.396692 3.392098 4.535731 2.150084 3.932133 7.871454 4.759984 1.096088 8.282511 8.783551 5.291150 6.440689 4.837624 5.442985 2.542327 2.321799 3.587949 4.188757 4.707129 4.402814 5.842548 1.764658 1.754210 0.000000 3.352251 4.951474 4.560483 6.401452 4.872234 2.185127 5.260082 7.148487 1.095771 2.787490 3.618077 2.754011 5.167490 3.511074 6.950503 6.748618 5.483061 5.521569 5.168120 6.333037 5.165722 6.825532 7.359522 8.163308 0.000000 2.632174 6.316097 6.144275 7.769851 5.944421 2.174919 6.968834 8.305817 1.096128 2.768396 4.535689 3.418557 6.699855 5.135238 8.327784 8.227500 6.351122 6.582497 6.836815 8.027321 6.933525 7.898430 8.367641 9.364325 1.778360 0.000000 2.653970 5.080750 5.195390 6.475349 4.829916 2.179034 5.973885 6.852632 1.096880 3.474544 3.580531 2.724857 5.939072 4.331814 7.178020 6.897071 5.093471 5.669106 5.674183 7.001046 6.162985 6.325204 6.986454 7.887099 1.772188 1.756590 0.000000 2.654538 6.663844 6.319263 8.069221 5.949943 2.175193 7.439268 8.744307 2.762197 1.095999 4.541671 3.422956 6.460658 5.365171 8.309531 8.718424 6.497034 6.174504 7.679161 8.382851 7.334991 8.634661 8.585611 9.820429 3.136401 2.566774 3.766919 0.000000 2.669311 5.793668 5.558231 7.077698 4.848338 2.175511 6.886108 7.723296 3.471339 1.096694 3.598529 2.736524 5.496978 4.800227 7.156150 7.862436 5.395232 4.842853 7.286233 7.693640 6.927950 7.783256 7.421322 8.778952 3.805169 3.765267 4.324091 1.756162 0.000000 3.366654 5.390308 4.796163 6.761018 4.868936 2.186885 5.881997 7.653510 2.796253 1.095574 3.617216 2.753951 4.843058 3.847317 6.919210 7.345067 5.642999 5.005755 6.261795 6.786095 5.708204 7.672770 7.599124 8.682935 2.625938 3.157751 3.810194 1.779288 1.774055 0.000000 0.972764 5.586835 6.030422 6.871948 4.727131 1.963983 7.192493 6.957598 2.518002 3.248310 3.447680 2.551743 6.532653 5.345757 7.414998 7.590409 4.688808 5.371126 7.080931 8.086024 7.559773 6.537390 6.720906 8.035522 3.536754 2.860792 2.361255 3.539226 3.570820 4.111601 0.000000 1.5951623 0.3754646 0.3353421 -9.90662 -9.89532 -9.88784 -9.88345 -9.87989 -9.87873 -9.87576 -0.94686 -0.85612 -0.72722 -0.70001 -0.69240 -0.65639 -0.62740 -0.61425 -0.56178 -0.55002 -0.51389 -0.48586 -0.44973 -0.42858 -0.42465 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6.522099 6.377130 7.855884 6.809212 8.252689 8.427773 9.628087 1.797963 0.000000 2.781406 5.007830 4.819081 6.466565 4.841974 2.202192 5.217945 7.043931 1.104915 3.520499 3.580744 2.731272 5.676771 3.892524 7.112686 6.830766 5.429008 5.552509 4.689813 6.261021 5.372046 6.670991 7.079170 8.118890 1.788841 1.795738 0.000000 2.592262 7.002072 6.983465 8.381181 6.036543 2.170232 7.989770 8.909340 2.784840 1.103730 4.614667 3.444619 7.427133 5.986186 8.628707 9.090713 6.459550 6.261738 7.821501 9.003016 8.128461 8.868869 8.518237 9.989579 3.166257 2.552034 3.791710 0.000000 2.630110 6.128486 6.356815 7.358609 4.912244 2.181343 7.594160 7.792654 3.512308 1.101939 3.657753 2.745277 6.694605 5.514939 7.475147 8.206678 5.189524 5.008151 7.546990 8.494812 7.902601 7.902714 7.257043 8.829249 3.840659 3.781864 4.358592 1.791184 0.000000 3.378868 5.963679 5.759577 7.303484 5.000148 2.190001 6.892597 8.058301 2.819953 1.103231 3.723472 2.796996 6.006709 4.772312 7.397679 7.990033 5.623162 4.992495 6.948143 7.874938 6.964101 8.187433 7.733668 9.092918 2.643240 3.152393 3.836492 1.799680 1.796617 0.000000 0.992449 5.339205 5.837126 6.612466 4.680006 2.034112 6.576549 6.688596 2.728188 3.262422 3.421898 2.550556 6.683148 5.128502 7.232572 7.279003 4.749009 5.482965 6.036992 7.449517 7.086243 6.305252 6.363509 7.777740 3.739184 3.059960 2.617725 3.540696 3.496112 4.154228 0.000000 1.4933318 0.3590032 0.3216396 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6105 NPrTT= 30199 LenC2= 5611 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.296132233100 -521.401197242239 -0.105065009140 -521.612166588827 -0.210969346588 -521.618704108202 -0.006537519375 -521.622995939619 -0.004291831417 -521.624033478205 -0.001037538587 -521.624096573699 -0.000063095493 -521.624098380571 -0.000001806872 -521.623975171441 0.000123209130 -521.623975340346 -0.000000168905 -521.623975350423 -0.000000010077 -521.623975389714 -0.000000039291 -521.623975390151 -0.000000000437 -521.623975390224 -0.000000000073 -521.623975390221 0.000000000003 -521.623975390235 -0.000000000014 -521.623975390 16 5.197281119933e+02 -2.634520415278e+03 8.828721349120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59360325e-01 3.39551434e-01 8.09871524e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027917408 -0.021667760 -0.014691124 0.005795073 0.006138313 0.006208565 -0.001642973 0.012218116 0.012853091 0.005285756 -0.009921054 0.016252823 -0.018553978 -0.005229294 0.007903941 0.012135298 0.019875671 0.000805494 0.004274162 0.012312541 -0.002019402 0.008273575 -0.010198587 -0.001825932 0.002232694 0.010578621 0.009027658 -0.006332493 -0.003980756 -0.008338381 0.052632952 -0.013531614 -0.013053651 -0.051257121 0.015124205 0.007066736 0.001183574 0.000065639 -0.015189947 -0.007627078 -0.005655142 0.000020791 0.004329001 0.001126835 -0.014939207 -0.001633444 0.008454272 0.000697916 0.005962776 -0.005139572 0.002693177 0.001531670 -0.001602959 -0.015704826 -0.000385752 -0.003057125 0.005199462 0.006385810 -0.000091159 -0.000079644 -0.001951644 0.006617389 -0.001358882 -0.003818222 0.001270610 0.004395477 -0.002848334 -0.006219345 -0.002058531 0.006688377 -0.001812327 0.000190127 0.002987831 0.004961872 0.000177624 -0.006249744 0.000658567 -0.002898379 0.004953549 -0.002890381 0.004262548 -0.005176396 0.001254672 0.004018238 0.002274194 -0.003701629 -0.003088674 0.003705704 0.003380992 0.001205887 0.004762592 -0.009339610 0.012267023 0.052632952 0.011205453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.639345973991 -521.639358350598 -0.000012376607 -521.639358107194 0.000000243404 -521.639358452480 -0.000000345286 -521.639358453117 -0.000000000637 -521.639358458599 -0.000000005482 -521.639358458932 -0.000000000334 -521.639358458927 0.000000000005 -521.639358459 8 5.188305520776e+02 -2.603227992740e+03 8.678017171869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.753641 -13.990062 -9.979978 -9.942792 -9.919215 -9.915049 -9.907430 -9.900844 -9.888973 -9.884288 -9.883277 -9.881392 -0.921030 -0.838797 -0.724680 -0.695242 -0.685684 -0.651913 -0.623677 -0.612289 -0.559626 -0.545122 -0.511693 -0.475687 -0.443733 -0.423670 -0.413132 -0.406483 -0.387801 -0.385547 -0.381058 -0.369136 -0.349127 -0.339546 -0.336230 -0.329391 -0.326254 -0.315322 -0.312852 -0.310872 -0.301216 -0.288454 -0.286437 -0.234799 -0.227390 -0.213295 -0.164640 0.000515 0.007438 0.058467 0.083446 0.086478 0.095428 0.110027 0.117659 0.120394 0.124171 0.126850 0.129038 0.138706 0.140806 0.148327 0.155372 0.157511 0.163602 0.175893 0.178583 0.184008 0.185743 0.190816 0.197825 0.204658 0.206837 0.212094 0.214495 0.218969 0.220930 0.246824 0.249498 0.268890 0.278448 0.281656 0.290637 0.299137 0.306551 0.310828 0.322305 0.329051 0.333434 0.351432 0.357183 0.367883 0.376880 0.394737 0.398915 0.409225 0.412827 0.425505 0.451666 0.459876 0.479975 0.497394 0.508696 0.522787 0.559010 0.595839 0.624817 0.663065 0.681385 0.698030 0.770726 0.796248 0.837023 0.856509 0.864847 0.880961 0.891811 0.901155 0.919958 0.938980 0.946524 0.974615 0.987935 1.025905 1.037683 1.041988 1.051228 1.063556 1.074088 1.084195 1.095565 1.100069 1.120125 1.125023 1.128315 1.145838 1.184776 1.217818 1.234619 1.268069 1.292341 1.299026 1.363289 1.391009 1.522845 1.682102 22.376124 22.520824 22.562574 22.566155 22.619125 22.629623 22.640483 22.648573 22.668012 22.876726 31.537943 41.522033 29.118277 22.049645 15.962253 15.957940 15.958937 15.958873 15.950560 15.952682 15.956052 15.957124 15.955846 15.957095 2.484698 1.714384 1.668780 1.547461 1.391648 1.601852 1.355979 1.549661 1.384935 1.558578 1.439357 1.533477 1.195854 1.130678 1.054553 1.164802 1.125957 1.074661 1.022619 1.236365 1.116209 1.104832 1.139731 1.247436 1.189592 1.172584 1.206303 1.231902 1.262860 1.668842 1.492225 1.534225 1.346557 2.058458 1.671937 1.662042 1.554894 1.220115 1.130652 1.132456 1.042156 1.281652 1.349109 1.413279 1.194968 1.600987 1.197879 1.071144 1.055951 1.568300 1.321384 1.095912 1.214086 0.924090 1.090024 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85939 0.94935 0.92843 1.17250 1.15361 1.09330 0.42771 0.41164 0.31973 1.15947 0.83081 0.83592 0.76979 0.89841 0.90266 1.18658 0.07115 0.06030 0.38175 1.17435 0.81423 0.73189 0.62233 0.94374 0.77973 0.90001 0.16805 0.03543 0.13708 1.17434 0.81424 0.73310 0.61160 0.80987 0.89414 0.92042 0.09187 0.08701 0.16823 1.17429 0.81418 0.73377 0.64595 0.82892 0.92795 0.90072 0.05879 0.15564 0.15979 1.17451 0.81396 0.74878 0.49819 0.85090 0.79900 0.85161 0.07720 -0.01783 0.03406 1.17425 0.81434 0.72645 0.67949 0.90946 0.90247 0.89401 0.20902 0.19797 0.18209 1.17425 0.81435 0.72636 0.68114 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0.235144 0.215023 0.231365 0.206628 0.210831 0.232855 0.209204 0.212859 0.215763 0.233455 0.218723 0.229295 0.240856 0.206578 0.336594 0.00000 8.36450375e-01 4.90595362e-01 -2.10210471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1260 1.2470 -0.5343 2.5220 -77.0848 -74.5667 -73.4955 -6.3743 -1.2244 0.1963 -2.0358 0.4823 1.5535 -6.3743 -1.2244 0.1963 27.4785 -14.0885 2.7679 1.4235 17.2087 -12.3177 -13.2875 -9.7705 -1.2337 0.3837 -3719.7378 -792.9648 -344.7667 -64.7284 56.5255 40.0960 -56.3587 -18.5315 -64.5444 -769.5925 -674.6111 -190.6300 -3.4983 -1.5089 23.6085 0 -521.6393585 9.986E-9 7.607E-6 -1.5135806,0.3585912,1.1549894,-4.7391146,-0.9103276,0.1459095 C01 [X(C10H19N1O1)] 0.8364504 0.4905954 -0.2102105 @ 0.000011368 0.000015667 -0.000016769 0.000009437 -0.000005674 0.000020343 0.000005129 0.000011153 -0.000003391 0.000001960 -0.000003878 -0.000003190 -0.000010633 -0.000017027 -0.000019092 -0.000019221 -0.000032416 0.000007117 -0.000004277 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AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000165177 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14690.inp" -scrdir="/scratch/" chk=000165177-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000165177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000173 0.000046 0.093808 0.031031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.9563570173 158 364 158 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723398 0.000000 6.112514 1.490534 0.000000 7.039150 1.489094 2.482275 0.000000 4.890841 1.492237 2.465286 2.454382 0.000000 1.494697 4.999336 5.104110 6.409199 4.191152 0.000000 6.983808 2.528813 1.539794 3.134500 3.829550 6.056529 0.000000 7.228755 2.533245 3.844106 1.541080 3.103092 6.903790 4.365239 0.000000 2.482536 5.364671 5.127029 6.848025 4.944562 1.550485 5.752623 7.497569 0.000000 2.392601 6.011824 6.032751 7.360598 4.989059 1.542127 7.140019 7.924374 2.557612 0.000000 3.514270 2.485003 2.995136 3.782267 1.474096 2.717420 4.268666 4.361704 3.552746 3.603395 0.000000 2.439171 3.598230 3.866466 4.969359 2.708498 1.482971 4.988897 5.503195 2.488240 2.503627 1.234865 0.000000 6.846527 2.166427 1.121485 2.712362 2.854071 5.728233 2.192394 4.222327 5.828931 6.432830 3.560054 4.472396 0.000000 5.304030 2.097071 1.105438 3.399347 2.542174 4.175033 2.162800 4.623874 4.099683 5.077584 2.487662 3.082639 1.787849 0.000000 7.538413 2.165596 2.875511 1.122169 2.676427 6.806590 3.747236 2.191766 7.349639 7.560490 4.110251 5.333490 2.660389 3.767434 0.000000 7.756106 2.100712 2.573506 1.103854 3.384243 7.078021 2.667323 2.158073 7.309487 8.100176 4.577233 5.696681 2.788042 3.631823 1.784080 0.000000 5.038393 2.115461 3.407588 2.600940 1.105599 4.641377 4.626864 2.661301 5.572886 5.442108 2.101623 3.220416 3.807800 3.589767 2.850789 3.653454 0.000000 5.529432 2.171867 2.753097 2.789508 1.123164 4.672882 4.252275 3.629900 5.480468 5.166685 2.118070 3.238969 2.685895 2.860836 2.539908 3.710362 1.783750 0.000000 6.560029 2.751651 2.179049 3.500289 4.029893 5.801087 1.103856 4.432811 5.399442 7.049807 4.265232 4.851380 3.108020 2.520688 4.337821 3.096136 4.708637 4.695976 0.000000 7.904354 2.877223 2.213800 2.925105 4.307344 7.037931 1.105073 4.105548 6.819558 8.116316 5.025517 5.880398 2.561517 3.104653 3.501157 2.117766 4.962748 4.661110 1.788490 0.000000 7.408887 3.473227 2.182019 4.132452 4.615219 6.350834 1.105789 5.440022 5.840693 7.337314 4.873891 5.437206 2.531445 2.473479 4.592464 3.641041 5.521497 4.902504 1.795003 1.781216 0.000000 6.967249 2.753263 4.039645 2.180842 3.473162 6.780067 4.307833 1.103823 7.259721 7.956491 4.472631 5.486040 4.661087 4.730372 3.108393 2.525026 3.047172 4.247289 4.102863 4.109639 5.413569 0.000000 6.840621 2.890048 4.323829 2.215695 2.896018 6.619974 5.116354 1.105107 7.424656 7.529236 4.113254 5.230608 4.660047 4.938429 2.556715 3.100626 2.117851 3.366630 5.176929 5.008887 6.166990 1.788365 0.000000 8.324570 3.475912 4.632161 2.183851 4.100563 8.000901 4.998090 1.105712 8.585039 8.990880 5.425533 6.588041 4.858036 5.521806 2.535260 2.461313 3.651782 4.462557 5.144325 4.513808 6.042465 1.794534 1.779634 0.000000 3.449821 5.289276 4.769171 6.769916 4.956392 2.202543 5.388842 7.625812 1.104575 2.829457 3.676047 2.787400 5.333280 3.676948 7.175825 7.159947 5.755935 5.328891 5.202210 6.481826 5.304038 7.489861 7.629801 8.679112 0.000000 2.677892 6.456309 6.218418 7.936175 6.000149 2.175787 6.780319 8.534141 1.103835 2.781282 4.575436 3.433440 6.910182 5.182856 8.444953 8.395560 6.570974 6.522098 6.377130 7.855885 6.809212 8.252689 8.427774 9.628087 1.797963 0.000000 2.781406 5.007830 4.819081 6.466565 4.841974 2.202192 5.217945 7.043930 1.104916 3.520499 3.580744 2.731272 5.676771 3.892524 7.112686 6.830766 5.429008 5.552509 4.689813 6.261021 5.372046 6.670991 7.079170 8.118889 1.788841 1.795738 0.000000 2.592262 7.002072 6.983464 8.381181 6.036543 2.170232 7.989770 8.909339 2.784839 1.103730 4.614666 3.444619 7.427133 5.986186 8.628706 9.090713 6.459550 6.261737 7.821501 9.003017 8.128461 8.868869 8.518237 9.989578 3.166257 2.552034 3.791711 0.000000 2.630110 6.128485 6.356815 7.358609 4.912244 2.181342 7.594159 7.792653 3.512308 1.101938 3.657752 2.745277 6.694605 5.514939 7.475147 8.206677 5.189524 5.008150 7.546990 8.494812 7.902601 7.902713 7.257043 8.829248 3.840659 3.781863 4.358592 1.791183 0.000000 3.378868 5.963679 5.759576 7.303484 5.000148 2.190001 6.892596 8.058300 2.819953 1.103231 3.723471 2.796997 6.006709 4.772311 7.397679 7.990032 5.623162 4.992494 6.948142 7.874938 6.964101 8.187433 7.733668 9.092918 2.643239 3.152393 3.836493 1.799680 1.796617 0.000000 0.992448 5.339204 5.837126 6.612466 4.680006 2.034112 6.576549 6.688596 2.728188 3.262422 3.421898 2.550556 6.683148 5.128501 7.232572 7.279003 4.749010 5.482964 6.036992 7.449517 7.086242 6.305251 6.363509 7.777739 3.739183 3.059960 2.617724 3.540696 3.496112 4.154228 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,3,4,11,12,5,6,2,1/E:(1,2)(3,4)(5,6)/CRV:7.2,8.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3;s4;s6;s6;s5;s6s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4933318 0.3590032 0.3216396 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= 6105 NPrTT= 30199 LenC2= 5611 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.331126964347 -521.422348291174 -0.091221326827 -521.621576718556 -0.199228427382 -521.631132597536 -0.009555878979 -521.637674568404 -0.006541970869 -521.639314939386 -0.001640370981 -521.639426163672 -0.000111224286 -521.639428673055 -0.000002509383 -521.639387559239 0.000041113816 -521.639387617403 -0.000000058164 -521.639387704524 -0.000000087120 -521.639387722004 -0.000000017480 -521.639387723019 -0.000000001015 -521.639387723404 -0.000000000385 -521.639387723444 -0.000000000040 -521.639387723439 0.000000000005 -521.639387723 16 5.188302850508e+02 -2.603227434547e+03 8.678014047552e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914418. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.83D+02 5.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 1.12D+02 1.76D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 6.18D-01 8.46D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.02D-04 9.23D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 5.09D-09 8.55D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 1.81D-13 5.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.258 -5.830 111.099 -1.539 0.523 98.473 243.792 -11.130 165.485 -13.635 -0.936 159.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1224.600S 2017-09-11T11:35:03.000+02:00 -18.75364 -13.99009 -9.97998 -9.94280 -9.91923 -9.91505 -9.90744 -9.90085 -9.88897 -9.88429 -9.88328 -9.88139 -0.92103 -0.83881 -0.72468 -0.69525 -0.68568 -0.65192 -0.62368 -0.61229 -0.55963 -0.54512 -0.51170 -0.47569 -0.44374 -0.42368 -0.41314 -0.40648 -0.38780 -0.38555 -0.38106 -0.36914 -0.34913 -0.33955 -0.33623 -0.32939 -0.32625 -0.31532 -0.31286 -0.31087 -0.30122 -0.28846 -0.28644 -0.23480 -0.22740 -0.21330 -0.16466 0.00050 0.00742 0.05846 0.08345 0.08647 0.09542 0.11002 0.11765 0.12039 0.12416 0.12685 0.12903 0.13871 0.14081 0.14833 0.15536 0.15750 0.16360 0.17589 0.17858 0.18401 0.18574 0.19081 0.19782 0.20465 0.20683 0.21208 0.21449 0.21896 0.22093 0.24681 0.24948 0.26888 0.27843 0.28166 0.29063 0.29913 0.30655 0.31082 0.32230 0.32904 0.33343 0.35141 0.35717 0.36786 0.37685 0.39473 0.39891 0.40922 0.41281 0.42549 0.45167 0.45985 0.47997 0.49739 0.50869 0.52276 0.55902 0.59584 0.62481 0.66303 0.68136 0.69801 0.77069 0.79625 0.83700 0.85648 0.86484 0.88095 0.89181 0.90114 0.91996 0.93897 0.94651 0.97461 0.98793 1.02591 1.03768 1.04198 1.05122 1.06355 1.07409 1.08419 1.09556 1.10007 1.12012 1.12502 1.12831 1.14583 1.18476 1.21781 1.23459 1.26807 1.29234 1.29903 1.36330 1.39101 1.52282 1.68212 22.37612 22.52082 22.56257 22.56615 22.61913 22.62962 22.64048 22.64857 22.66801 22.87672 31.53792 41.52203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.448079 -0.096897 -0.306935 -0.304843 -0.399906 0.169823 -0.689483 -0.689352 -0.697979 -0.687931 -0.039370 -0.034241 0.175929 0.228471 0.174699 0.210815 0.235125 0.215046 0.231357 0.206605 0.210822 0.232895 0.209228 0.212872 0.215772 0.233461 0.218737 0.229303 0.240864 0.206590 0.336601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.111478 -0.096897 0.097465 0.080672 0.050265 0.169823 -0.040699 -0.034357 -0.030009 -0.011173 -0.039370 -0.034241 0.00000 8.25815898e-01 4.57691692e-01 -3.04752259e-01 1.57257896e+02 -5.82982991e+00 1.11098653e+02 -1.53868059e+00 5.23342357e-01 9.84727784e+01 -3.9600 -1.8874 -0.0010 -0.0008 -0.0005 8.8610 14.1494 34.8465 40.1742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9515 34.7944 40.1319 58.8864 85.1877 112.2357 139.9370 188.6859 194.1362 216.1764 227.4731 246.5819 277.7037 284.4394 307.3655 326.2476 331.9916 350.9973 381.2704 411.3148 462.6134 507.2331 538.2189 545.3687 666.6788 735.3209 794.0940 802.3781 816.5754 901.9021 910.7717 925.2535 969.5755 987.3088 996.8664 1044.4748 1074.9869 1079.3930 1089.8775 1105.7638 1116.4028 1151.9377 1163.5688 1193.3127 1235.0744 1244.4169 1277.4508 1285.8416 1320.6911 1354.7727 1362.2122 1369.6361 1373.3452 1386.6388 1388.5391 1388.7314 1451.2410 1453.6601 1458.0764 1465.6357 1468.6007 1469.3248 1472.3846 1475.1685 1479.8834 1486.1356 1492.0161 2267.6099 2814.7057 2834.2158 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