Gaussian 09 GINC-KIMIK2034 CBGUSER 000251744 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2386.inp" -scrdir="/scratch/" chk=000251744.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 2 4 7 18 4 5 6 12 13 8 14 9 15 11 16 17 10 19 10 20 21 22 23 24 1.4286 1.4686 1.4927 1.0287 1.5029 1.4016 1.4035 1.104 1.106 1.3976 1.0911 1.397 1.0878 1.5268 1.1134 1.1143 1.3982 1.0886 1.3991 1.0886 1.0878 1.0951 1.0987 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 7 4 4 5 1 1 1 3 3 12 3 3 8 3 3 9 2 2 2 11 11 16 5 5 10 6 6 10 8 8 9 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 7 18 18 5 6 6 3 12 13 12 13 13 8 14 14 9 15 15 11 16 17 16 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 107.9152 107.6786 101.4205 110.6783 120.8888 119.2243 119.8797 105.2006 108.79 108.4563 112.931 111.8365 109.4222 119.978 119.513 120.5078 119.8587 120.3031 119.8382 114.82 108.4245 105.7234 109.9646 110.7395 106.7924 120.1655 119.816 120.0184 120.2451 119.8242 119.9306 119.8719 120.0941 120.034 112.2927 110.9963 111.2565 107.572 107.3185 107.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 1 1 1 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 2 2 2 16 16 16 17 17 17 5 5 19 19 6 6 20 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 2 4 4 4 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 7 18 3 12 13 11 16 17 11 16 17 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 19 10 19 10 20 10 20 22 23 24 22 23 24 22 23 24 9 21 9 21 8 21 8 21 -111.4993 132.2375 178.4167 57.1569 -61.7799 -74.8919 48.5149 162.7284 35.1332 158.5401 -87.2465 23.4058 141.9192 -94.1293 -157.5697 -39.0563 84.8952 179.1475 -1.2559 0.1294 179.726 -178.8637 1.101 0.1708 -179.8645 -0.3194 179.777 -179.912 0.1845 -0.2825 179.8275 179.7526 -0.1374 -62.2666 58.1872 177.4217 175.1524 -64.3938 54.8407 57.3626 177.8164 -62.9491 0.2084 -179.8246 -179.8882 0.0787 0.0935 -179.8735 179.9834 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3998 LenP2D= 13813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 9.97D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00384 0.00499 0.00631 0.00778 0.01522 0.02059 0.02088 0.02095 0.02107 0.02109 0.02116 0.02117 0.02119 0.03969 0.04700 0.05255 0.05578 0.05663 0.06426 0.07120 0.10053 0.10910 0.13063 0.13230 0.13740 0.15702 0.15996 0.15999 0.16000 0.16003 0.16004 0.16023 0.16338 0.21071 0.21989 0.22003 0.22591 0.23439 0.24162 0.25122 0.27412 0.29794 0.31932 0.32204 0.32298 0.32622 0.33253 0.33443 0.33896 0.34174 0.34299 0.34663 0.34975 0.34993 0.35056 0.35094 0.37408 0.41486 0.41680 0.43081 0.45221 0.45568 0.45824 0.46382 0.50770 RFO step: Lambda=-7.45381636D-09. 1 2 3 0.00138292 0.00000110 0.00000000 0.00000059 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.85506 2.79516 2.82323 1.96506 2.86732 2.67960 2.67800 2.09425 2.09639 2.66972 2.06841 2.67109 2.07370 2.91713 2.08675 2.09581 2.67338 2.07141 2.67206 2.07111 2.07091 2.09183 2.08498 2.08950 1.87627 1.87437 1.78212 1.90720 2.11076 2.09416 2.07791 1.88423 1.91982 1.89404 1.93888 1.94520 1.88137 2.10065 2.07747 2.10497 2.10504 2.08932 2.08883 2.01865 1.86514 1.83642 1.93059 1.93520 1.86962 2.10019 2.09008 2.09292 2.09582 2.09161 2.09573 2.08665 2.09886 2.09766 1.94023 1.91898 1.93447 1.89218 1.88223 1.89443 -2.10285 2.17501 -3.09725 1.06772 -0.98659 -1.03895 1.11876 3.10247 0.88132 3.03902 -1.26045 0.60886 2.71520 -1.46959 -2.56164 -0.45530 1.64310 3.10571 -0.05080 -0.00724 3.11943 -3.09757 0.04455 0.01566 -3.12540 -0.00447 3.13640 -3.13091 0.00997 -0.01237 3.13810 3.12869 -0.00402 -1.10269 0.99275 3.08730 3.05748 -1.13027 0.96428 0.98588 3.08132 -1.10732 0.00788 -3.13922 -3.13300 0.00310 0.00050 -3.13560 3.13318 -0.00291 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00008 -0.00006 0.00002 -0.00004 0.00005 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 0.00011 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00001 -0.00001 0.00005 0.00076 0.00074 0.00018 0.00022 0.00025 0.00033 0.00042 0.00038 0.00031 0.00039 0.00036 -0.00008 -0.00013 -0.00004 -0.00001 -0.00007 0.00003 0.00008 0.00012 0.00002 0.00005 -0.00008 -0.00011 -0.00001 -0.00005 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00007 -0.00010 -0.00007 -0.00016 -0.00019 -0.00016 -0.00017 -0.00020 -0.00018 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00007 0.00012 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00007 -0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00008 -0.00010 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00002 0.00002 -0.00005 0.00084 0.00081 0.00062 0.00066 0.00065 0.00007 -0.00005 -0.00008 0.00012 0.00000 -0.00004 0.00013 0.00012 0.00018 0.00004 0.00003 0.00009 -0.00012 -0.00021 -0.00003 -0.00011 0.00012 0.00016 0.00003 0.00006 -0.00001 0.00000 0.00007 0.00008 0.00001 0.00000 -0.00002 -0.00004 -0.00028 -0.00025 -0.00030 -0.00020 -0.00017 -0.00022 -0.00010 -0.00007 -0.00012 0.00005 0.00000 0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00005 0.00012 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00020 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00013 -0.00004 0.00016 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00006 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00160 0.00155 0.00080 0.00088 0.00089 0.00041 0.00037 0.00030 0.00043 0.00040 0.00032 0.00005 -0.00001 0.00015 0.00003 -0.00004 0.00012 -0.00004 -0.00009 -0.00001 -0.00006 0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00035 -0.00035 -0.00038 -0.00036 -0.00036 -0.00039 -0.00027 -0.00028 -0.00030 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00004 2.85501 2.79528 2.82327 1.96504 2.86731 2.67960 2.67799 2.09426 2.09635 2.66971 2.06840 2.67109 2.07370 2.91708 2.08675 2.09583 2.67339 2.07141 2.67205 2.07110 2.07091 2.09182 2.08499 2.08950 1.87628 1.87457 1.78205 1.90721 2.11075 2.09417 2.07791 1.88420 1.91981 1.89391 1.93884 1.94536 1.88143 2.10065 2.07745 2.10499 2.10504 2.08933 2.08881 2.01868 1.86516 1.83642 1.93053 1.93527 1.86955 2.10019 2.09008 2.09291 2.09582 2.09160 2.09573 2.08665 2.09886 2.09766 1.94027 1.91896 1.93445 1.89217 1.88224 1.89443 -2.10125 2.17656 -3.09645 1.06860 -0.98569 -1.03854 1.11913 3.10277 0.88175 3.03941 -1.26013 0.60892 2.71519 -1.46944 -2.56161 -0.45534 1.64322 3.10567 -0.05089 -0.00725 3.11937 -3.09753 0.04460 0.01567 -3.12538 -0.00448 3.13639 -3.13086 0.01001 -0.01237 3.13809 3.12869 -0.00403 -1.10304 0.99240 3.08692 3.05712 -1.13063 0.96389 0.98561 3.08104 -1.10762 0.00790 -3.13924 -3.13298 0.00307 0.00048 -3.13557 3.13318 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004519 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.902847e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 2 4 7 18 4 5 6 12 13 8 14 9 15 11 16 17 10 19 10 20 21 22 23 24 1.5108 1.4791 1.494 1.0399 1.5173 1.418 1.4171 1.1082 1.1094 1.4128 1.0946 1.4135 1.0974 1.5437 1.1043 1.1091 1.4147 1.0961 1.414 1.096 1.0959 1.1069 1.1033 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 7 4 4 5 1 1 1 3 3 12 3 3 8 3 3 9 2 2 2 11 11 16 5 5 10 6 6 10 8 8 9 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 7 18 18 5 6 6 3 12 13 12 13 13 8 14 14 9 15 15 11 16 17 16 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 107.5023 107.3935 102.1077 109.2744 120.9378 119.9866 119.0553 107.9586 109.9975 108.5206 111.0896 111.4518 107.7947 120.3586 119.03 120.6058 120.61 119.709 119.681 115.6599 106.8645 105.2193 110.6146 110.8786 107.1215 120.3319 119.7529 119.9153 120.0816 119.8402 120.0763 119.5564 120.2556 120.1872 111.1673 109.9497 110.8367 108.4137 107.8438 108.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 2 2 2 1 1 1 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 2 2 2 16 16 16 17 17 17 5 5 19 19 6 6 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 2 2 4 4 4 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 7 18 3 12 13 11 16 17 11 16 17 1 12 13 1 12 13 8 14 8 14 9 15 9 15 10 19 10 19 10 20 10 20 22 23 24 22 23 24 22 23 24 9 21 9 21 8 21 8 -120.4845 124.6191 -177.4596 61.1759 -56.5272 -59.5272 64.1001 177.7585 50.4957 174.123 -72.2186 34.8853 155.5693 -84.2011 -146.7709 -26.0869 94.1428 177.9441 -2.9108 -0.415 178.7301 -177.4777 2.5526 0.8973 -179.0724 -0.2562 179.7026 -179.3878 0.5711 -0.7089 179.8001 179.2608 -0.2301 -63.1795 56.8803 176.8891 175.1804 -64.7597 55.2491 56.4867 176.5465 -63.4446 0.4512 -179.8638 -179.5076 0.1774 0.0285 -179.6567 179.5182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.843854 4.360603 2.452724 2.449666 7.268776 1.414693 1.413991 0.000000 2.968746 2.571434 5.187048 4.300306 5.365087 6.281976 1.543679 6.565774 7.339911 7.467059 0.000000 2.130062 2.657338 2.177284 1.108228 3.440183 2.680177 3.354732 4.612811 4.080771 4.873622 4.419769 0.000000 2.112098 2.595388 2.182692 1.109360 3.053658 3.111210 3.905173 4.323120 4.363677 4.857600 4.903444 1.791728 0.000000 2.497311 3.857847 2.171415 2.751430 1.094553 3.431736 4.795689 2.183686 3.920136 3.447494 4.818015 3.766351 3.135064 0.000000 4.036608 5.008568 2.180336 2.743657 3.439172 1.097355 5.685591 3.917623 2.176744 3.441539 6.505758 2.452091 3.244598 4.338537 0.000000 2.645573 2.099667 4.453401 3.314511 5.199362 5.233737 1.104260 6.453788 6.487014 7.019835 2.191498 2.910529 3.952401 5.034482 5.111655 0.000000 3.363101 2.081328 5.590573 4.254875 6.176755 6.571270 1.109055 7.534080 7.864840 8.290071 2.198464 4.084655 4.521624 5.754382 6.497030 1.780585 0.000000 2.005742 1.039866 4.267814 3.062467 4.512847 5.541268 2.083014 5.902992 6.724231 6.880914 2.727716 3.547561 3.037509 3.868035 5.782817 2.966341 2.448910 0.000000 4.846692 6.301766 3.446511 4.728451 2.175869 3.916439 7.113400 1.096145 3.438343 2.179363 6.980434 5.569876 5.145834 2.514030 5.013716 7.170110 8.139604 6.379662 0.000000 5.789232 7.060016 3.448908 4.717600 3.921640 2.177328 7.738017 3.439391 1.095982 2.180327 8.236510 4.772513 5.204308 5.016069 2.502202 7.221062 8.675884 7.688309 4.346769 0.000000 6.101161 7.569994 3.939734 5.456421 3.446087 3.443559 8.317266 2.182798 2.181433 1.095880 8.437477 5.949525 5.930460 4.354717 4.346963 8.058716 9.353161 7.930241 2.513533 2.514285 0.000000 3.432254 2.886940 5.758265 4.856412 5.760747 6.975894 2.200530 6.970711 8.009271 8.010818 1.106950 5.143451 5.288719 5.035231 7.279257 3.114340 2.535235 2.626021 7.263753 8.966414 8.968841 0.000000 2.612668 2.820052 4.551972 3.956236 4.569728 5.641828 2.182315 5.665633 6.567564 6.581452 1.103323 4.199097 4.706180 4.053153 5.999610 2.561401 3.107389 3.021195 6.034085 7.483859 7.505904 1.792828 0.000000 3.940560 3.512439 6.023226 5.171037 6.259091 6.996747 2.195415 7.391485 8.032382 8.211131 1.105717 5.122615 5.842246 5.785430 7.141644 2.515506 2.573634 3.757801 7.811679 8.863930 9.150977 1.788311 1.793280 0.000000 2.7830403 0.4573839 0.4292759 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3978 LenP2D= 13694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.831728825961 -479.902798265464 -0.071069439503 -480.017151758943 -0.114353493479 -480.016051890303 0.001099868640 -480.019915997523 -0.003864107219 -480.020141164595 -0.000225167073 -480.020147965962 -0.000006801366 -480.020149426920 -0.000001460958 -480.020225916599 -0.000076489679 -480.020225991007 -0.000000074408 -480.020225997181 -0.000000006174 -480.020226029589 -0.000000032408 -480.020226031814 -0.000000002225 -480.020226031856 -0.000000000042 -480.020226031855 0.000000000002 -480.020226032 15 4.780628425307e+02 -2.280143675208e+03 7.411724969573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69715812e-01 1.21674531e-01 1.08499215e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028382430 0.007636827 -0.013034602 0.024905750 -0.003944891 0.014436971 0.002608870 -0.003348104 0.010442703 0.001984814 0.001206627 -0.008129958 0.007943596 -0.001589787 -0.007136829 0.000001331 -0.000391414 0.003038574 0.007314301 -0.002700082 0.011155474 -0.000683501 0.001037824 -0.008645609 -0.009206773 0.001128941 0.005901048 -0.009033200 0.003148769 -0.004419878 -0.001953214 0.005546660 -0.004524805 -0.002446355 -0.000614527 0.003291649 0.000394364 -0.001638435 0.002762092 0.001297294 0.000062344 0.000047202 0.000779570 -0.000804419 0.006176328 0.001353342 -0.006569174 -0.002412862 -0.001683962 0.002271343 -0.002428166 0.009946314 -0.004209880 -0.000459144 -0.000255226 0.000829710 -0.005004977 -0.004324321 0.000883785 0.002749864 -0.004861760 0.001766225 -0.002277315 0.005287674 -0.005273472 -0.002238874 -0.004229105 0.000228480 -0.002046513 0.003242626 0.005336649 0.002757627 0.028382430 0.006682978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.027978927464 -480.028019703052 -0.000040775588 -480.028018572423 0.000001130628 -480.028020131694 -0.000001559271 -480.028020155555 -0.000000023860 -480.028020163431 -0.000000007876 -480.028020163689 -0.000000000258 -480.028020163730 -0.000000000042 -480.028020163726 0.000000000004 -480.028020164 9 4.775442504990e+02 -2.261473059091e+03 7.321824813165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.779500 -14.027814 -9.938858 -9.922946 -9.911820 -9.903401 -9.902735 -9.902175 -9.901845 -9.898029 -9.882151 -0.946759 -0.783434 -0.764257 -0.687730 -0.669403 -0.651162 -0.597124 -0.549735 -0.540832 -0.516974 -0.458696 -0.449256 -0.415360 -0.404038 -0.401084 -0.380918 -0.379889 -0.369808 -0.363102 -0.356133 -0.322819 -0.319389 -0.312722 -0.302913 -0.294820 -0.287997 -0.222526 -0.220338 -0.204736 -0.189223 -0.035651 -0.033780 0.018992 0.069638 0.094211 0.103065 0.105354 0.109818 0.120154 0.127374 0.135858 0.146293 0.151860 0.165398 0.168704 0.173588 0.180250 0.189923 0.194270 0.203102 0.216394 0.230063 0.237217 0.263214 0.267929 0.275010 0.283272 0.285221 0.298824 0.301524 0.316484 0.330490 0.344269 0.351436 0.358163 0.363524 0.370717 0.389820 0.399324 0.406215 0.413160 0.419420 0.425758 0.439270 0.445369 0.462426 0.489501 0.497111 0.538277 0.558419 0.607559 0.611580 0.633487 0.655606 0.669208 0.714275 0.726415 0.743466 0.789979 0.816982 0.875750 0.896489 0.908425 0.921173 0.930144 0.951803 0.983093 1.008207 1.015165 1.046625 1.056673 1.078004 1.092342 1.103764 1.125963 1.169445 1.170376 1.208598 1.265019 1.299674 1.322484 1.443014 1.481951 1.726829 22.308226 22.509966 22.530174 22.557915 22.597801 22.630894 22.654011 22.681819 22.778795 31.447098 41.505738 29.118875 22.049916 15.958031 15.958974 15.955454 15.956043 15.955203 15.956243 15.956220 15.954921 15.957389 2.398093 1.715373 1.706754 1.623567 1.605213 1.591895 1.654533 1.421258 1.451113 1.494465 1.112736 1.341458 1.320345 1.265534 1.405972 1.314282 1.112978 1.257869 1.317767 1.311287 1.472693 1.228204 1.085100 1.262513 1.384545 1.566047 1.301933 1.351938 1.952115 1.967275 1.473977 1.366326 2.839355 1.329600 1.659393 1.350400 1.382236 1.108423 1.232447 1.316294 1.128530 1.217991 1.303277 1.239942 1.299900 1.376630 0.938249 1.150334 1.218013 1.539073 1.265395 1.234725 1.054600 1.201559 1.362389 1.412801 1.279764 1.415358 1.231079 1.249233 1.637405 1.604857 1.472713 1.591176 1.882077 2.025250 1.746123 1.368654 1.769013 1.835327 1.792362 1.725687 2.255621 2.247820 2.239902 1.816192 1.629392 1.927554 1.905575 2.209563 2.031707 2.097329 3.383416 2.164376 1.900013 2.755199 2.554392 2.342355 2.474841 2.695056 2.875746 2.973502 2.891890 2.927221 2.924075 3.022773 2.955581 2.937613 2.872322 2.852629 2.842572 2.618345 2.648916 2.728677 2.640678 2.533322 2.828612 2.782350 2.722442 2.784602 2.735960 3.613756 2.901231 5.038202 57.409224 57.409908 57.410219 57.406091 57.397686 57.380335 57.387245 57.396014 57.381054 80.071485 105.845943 4.775442504990D+02 PT1017.900S Thu Feb 8 17:48:51 2018 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.298211 -0.206877 0.406965 -0.361446 -0.383036 -0.421100 -0.357826 -0.224130 -0.223148 -0.246069 -0.687745 0.206294 0.225182 0.269538 0.235141 0.221850 0.213163 0.271350 0.228286 0.227918 0.230104 0.209987 0.244619 0.219189 0.00000 -9.90340 -9.90273 -9.90217 -9.90185 -9.89803 -9.88215 -0.94676 -0.78343 -0.76426 -0.68773 -0.66940 -0.65116 -0.59712 -0.54973 -0.54083 -0.51697 -0.45870 -0.44926 -0.41536 -0.40404 -0.40108 -0.38092 -0.37989 -0.36981 -0.36310 -0.35613 -0.32282 -0.31939 -0.31272 -0.30291 -0.29482 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0.81971 -1.56882 0.68644 0.24610 -0.04350 -0.87042 0.19534 0.00924 0.18798 0.01499 -0.44532 -0.00951 0.26828 -0.00895 -0.11374 -0.01255 0.00458 0.00932 -0.11654 0.02027 -0.00182 -0.00313 -0.03335 0.01516 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 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 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 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0.39830 0.89074 0.77572 0.91716 -0.11093 0.18226 -0.21708 1.17442 0.81410 0.74776 0.64748 0.77384 0.93341 0.88275 0.05356 0.18594 0.14906 1.17439 0.81405 0.75286 0.55474 0.92536 0.76791 0.91682 0.14265 0.22968 0.08954 1.17440 0.81408 0.75157 0.55131 0.90297 0.77477 0.93305 0.07612 0.23895 0.20635 1.17437 0.81427 0.73992 0.59739 0.88884 0.83223 0.89829 0.16556 0.10979 0.14237 1.17442 0.81415 0.75594 0.51682 0.89998 0.76492 0.93717 -0.02269 0.22758 0.15034 1.17442 0.81416 0.75635 0.51277 0.91461 0.76752 0.92008 0.11259 0.23471 0.01079 1.17442 0.81418 0.75580 0.52565 0.91805 0.77036 0.91336 0.12444 0.23928 0.00560 1.17425 0.81442 0.72693 0.67254 0.92615 0.89668 0.88580 0.22273 0.17857 0.16712 0.51512 0.28083 0.51155 0.26849 0.51349 0.23090 0.51619 0.25442 0.51458 0.25999 0.51128 0.27561 0.50622 0.22442 0.51627 0.25960 0.51628 0.25895 0.51609 0.25716 0.51027 0.28914 0.50724 0.24063 0.50900 0.27924 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.298408 -0.215848 0.417148 -0.362316 -0.368012 -0.423566 -0.363033 -0.218642 -0.218001 -0.241155 -0.665190 0.204045 0.219955 0.255607 0.229385 0.225429 0.213106 0.269357 0.224135 0.224772 0.226752 0.200594 0.252129 0.211757 0.00000 3.41537751e-01 2.07715687e-02 7.43392902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8681 0.0528 0.1890 0.8900 -54.9293 -69.1346 -61.6975 -1.4549 -0.9689 1.7364 6.9912 -7.2142 0.2230 -1.4549 -0.9689 1.7364 -3.7042 8.3689 15.4845 1.8605 13.9734 4.2599 -17.6454 6.3419 7.2857 10.1256 -2585.7429 -256.1838 -442.9874 -100.1777 -179.7472 -34.4513 32.0092 -180.6736 28.4586 -536.9905 -531.5412 -134.4803 25.3332 -76.4440 -14.3908 0 -480.0280202 5.61E-9 6.452E-6 5.1977733,-5.3635672,0.1657939,-1.0817009,-0.7203382,1.2909941 C01 [X(C9H13N1O1)] 0.3415378 0.0207716 0.0743393 @ 0.000007172 -0.000012453 -0.000000775 -0.000002166 0.000008439 -0.000009807 -0.000003405 0.000010037 -0.000008969 -0.000019273 -0.000016486 0.000011591 0.000000901 -0.000005133 -0.000003406 0.000003514 -0.000003017 0.000005574 0.000003326 -0.000000967 -0.000021930 -0.000001185 0.000000623 0.000002012 -0.000000512 0.000002642 0.000001032 -0.000004987 -0.000000279 0.000002566 0.000002452 -0.000016283 0.000010578 -0.000002945 0.000008395 0.000000486 0.000010170 0.000007289 -0.000000835 -0.000001322 0.000003556 0.000004508 -0.000000534 0.000004363 0.000000384 0.000008185 0.000002554 -0.000001921 0.000006561 -0.000004501 0.000007972 0.000004692 0.000002761 0.000001723 -0.000001477 -0.000000584 0.000001344 0.000000331 0.000001380 0.000001958 -0.000000488 0.000001612 0.000002602 -0.000003899 0.000003204 -0.000000591 -0.000002057 0.000001995 -0.000006589 -0.000003054 0.000000854 0.000000492 138.1024 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251744 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3038.inp" -scrdir="/scratch/" chk=000251744-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 000251744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000094 0.000029 0.105303 0.035321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.139416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.7182844655 136 316 136 41 41 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 24 24 24 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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.510834 0.000000 2.423651 3.752529 0.000000 1.479135 2.411352 1.517322 0.000000 2.820340 4.277469 1.417981 2.554443 0.000000 3.683363 4.896413 1.417137 2.541637 2.443514 0.000000 2.421589 1.493987 4.650820 3.440050 5.183844 5.660580 0.000000 4.201240 5.679006 2.455907 3.851095 1.412754 2.820322 6.509149 0.000000 4.826952 6.161604 2.458885 3.844973 2.825675 1.413479 6.899567 2.444218 0.000000 5.038647 6.493532 2.843854 4.360603 2.452725 2.449667 7.268776 1.414693 1.413991 0.000000 2.968746 2.571435 5.187047 4.300306 5.365086 6.281976 1.543680 6.565773 7.339911 7.467059 0.000000 2.130063 2.657338 2.177285 1.108229 3.440183 2.680176 3.354732 4.612811 4.080772 4.873622 4.419769 0.000000 2.112099 2.595389 2.182692 1.109360 3.053657 3.111209 3.905173 4.323120 4.363677 4.857601 4.903444 1.791728 0.000000 2.497311 3.857848 2.171415 2.751430 1.094553 3.431736 4.795689 2.183685 3.920136 3.447494 4.818015 3.766352 3.135064 0.000000 4.036608 5.008568 2.180336 2.743657 3.439171 1.097355 5.685591 3.917623 2.176745 3.441539 6.505757 2.452090 3.244597 4.338537 0.000000 2.645573 2.099667 4.453400 3.314511 5.199362 5.233737 1.104260 6.453787 6.487014 7.019835 2.191499 2.910529 3.952401 5.034482 5.111654 0.000000 3.363101 2.081328 5.590573 4.254876 6.176755 6.571270 1.109055 7.534080 7.864840 8.290072 2.198464 4.084656 4.521624 5.754383 6.497030 1.780585 0.000000 2.005741 1.039866 4.267813 3.062467 4.512846 5.541267 2.083013 5.902992 6.724231 6.880914 2.727716 3.547562 3.037509 3.868035 5.782816 2.966341 2.448911 0.000000 4.846692 6.301766 3.446510 4.728450 2.175869 3.916439 7.113400 1.096145 3.438343 2.179363 6.980434 5.569876 5.145833 2.514030 5.013716 7.170110 8.139604 6.379662 0.000000 5.789232 7.060017 3.448908 4.717599 3.921640 2.177328 7.738016 3.439390 1.095982 2.180327 8.236510 4.772513 5.204308 5.016069 2.502203 7.221062 8.675884 7.688308 4.346768 0.000000 6.101161 7.569994 3.939734 5.456421 3.446087 3.443560 8.317266 2.182798 2.181433 1.095880 8.437477 5.949526 5.930460 4.354717 4.346964 8.058716 9.353162 7.930241 2.513533 2.514285 0.000000 3.432253 2.886940 5.758265 4.856412 5.760746 6.975894 2.200530 6.970711 8.009271 8.010818 1.106950 5.143451 5.288719 5.035231 7.279257 3.114340 2.535235 2.626020 7.263753 8.966414 8.968841 0.000000 2.612668 2.820053 4.551972 3.956237 4.569728 5.641828 2.182316 5.665632 6.567564 6.581452 1.103323 4.199098 4.706181 4.053153 5.999610 2.561402 3.107389 3.021195 6.034085 7.483859 7.505904 1.792828 0.000000 3.940560 3.512439 6.023225 5.171037 6.259090 6.996747 2.195415 7.391485 8.032382 8.211132 1.105717 5.122615 5.842246 5.785430 7.141644 2.515506 2.573634 3.757800 7.811680 8.863930 9.150977 1.788311 1.793280 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:11,7,10,8,9,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:24ONC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s3;s2;s5;s6;s8s9;s7;s4;s4;s5;s6;s7;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7830401 0.4573839 0.4292759 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= 4278 NPrTT= 21591 LenC2= 3978 LenP2D= 13694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.851151830782 -479.916546456367 -0.065394625586 -480.022583154855 -0.106036698488 -480.021407642025 0.001175512830 -480.027630289589 -0.006222647564 -480.027975725861 -0.000345436272 -480.027984882355 -0.000009156494 -480.027988398770 -0.000003516415 -480.027983292420 0.000005106350 -480.027983386808 -0.000000094388 -480.027983403211 -0.000000016403 -480.027983444776 -0.000000041564 -480.027983449046 -0.000000004270 -480.027983449116 -0.000000000070 -480.027983449129 -0.000000000013 -480.027983449141 -0.000000000012 -480.027983449 16 4.775444391566e+02 -2.261473370771e+03 7.321826636996e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.05D+02 5.49D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 4.35D+01 1.15D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.30D-01 6.43D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 2.69D-05 7.44D-04. 37 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 5.54D-09 9.58D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 5.60D-13 7.86D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 2.03D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.348 -4.841 103.077 -12.089 -9.998 71.948 229.777 -13.899 197.281 -34.079 -29.533 118.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.300S Thu Feb 8 17:51:59 2018 -18.77950 -14.02781 -9.93886 -9.92295 -9.91181 -9.90339 -9.90273 -9.90217 -9.90184 -9.89802 -9.88216 -0.94676 -0.78343 -0.76425 -0.68773 -0.66940 -0.65117 -0.59712 -0.54974 -0.54083 -0.51697 -0.45869 -0.44925 -0.41536 -0.40403 -0.40108 -0.38092 -0.37989 -0.36981 -0.36310 -0.35614 -0.32282 -0.31939 -0.31272 -0.30291 -0.29482 -0.28800 -0.22252 -0.22033 -0.20474 -0.18922 -0.03564 -0.03377 0.01899 0.06964 0.09421 0.10306 0.10536 0.10982 0.12015 0.12738 0.13586 0.14630 0.15186 0.16540 0.16870 0.17359 0.18024 0.18991 0.19427 0.20310 0.21639 0.23006 0.23724 0.26319 0.26793 0.27501 0.28328 0.28521 0.29882 0.30152 0.31647 0.33049 0.34430 0.35144 0.35816 0.36353 0.37073 0.38986 0.39937 0.40624 0.41317 0.41949 0.42577 0.43929 0.44534 0.46244 0.48947 0.49711 0.53827 0.55842 0.60758 0.61159 0.63349 0.65561 0.66921 0.71430 0.72642 0.74347 0.78996 0.81697 0.87575 0.89649 0.90842 0.92117 0.93015 0.95181 0.98309 1.00823 1.01517 1.04662 1.05670 1.07801 1.09234 1.10376 1.12597 1.16945 1.17038 1.20859 1.26502 1.29966 1.32252 1.44301 1.48196 1.72683 22.30824 22.50996 22.53018 22.55792 22.59781 22.63089 22.65402 22.68183 22.77880 31.44711 41.50573 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.298415 -0.215804 0.417328 -0.362460 -0.367985 -0.423628 -0.362982 -0.218683 -0.217972 -0.241175 -0.665251 0.204069 0.219983 0.255556 0.229402 0.225420 0.213088 0.269342 0.224140 0.224756 0.226750 0.200611 0.252134 0.211776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.298415 0.053538 0.417328 0.061592 -0.112429 -0.194225 0.075526 0.005458 0.006784 -0.014425 -0.000730 0.00000 3.49567110e-01 -1.46737182e-02 1.84802881e-02 1.45348258e+02 -4.84100327e+00 1.03077212e+02 -1.20891602e+01 -9.99762620e+00 7.19475957e+01 -18.7422 -8.1319 -2.3524 -0.0010 -0.0009 -0.0005 12.4659 33.8553 61.7667 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 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