Gaussian 09 GINC-KIMIK2074 CBGUSER 000288936 EM64L-G09RevD.01 13-Apr-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12300.inp" -scrdir="/scratch/" chk=000288936.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288936 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 24 8 4 6 7 5 8 15 6 16 17 18 19 9 20 21 10 11 12 22 13 23 14 25 14 26 27 1.377 0.9929 1.2057 1.5164 1.5179 1.4886 1.5498 1.515 1.1113 1.5466 1.0943 1.1004 1.104 1.098 1.5103 1.1126 1.1182 1.402 1.4032 1.3983 1.0874 1.3966 1.0909 1.398 1.0884 1.3992 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 3 3 3 5 5 8 4 4 4 6 6 16 3 3 3 5 5 18 3 3 3 9 9 20 1 1 2 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 6 7 7 5 8 15 8 15 15 6 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 2 4 4 10 11 11 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 112.9965 90.4831 115.5174 115.2461 90.4947 108.9745 116.1566 114.1971 115.5379 110.1969 88.1834 114.8523 114.6417 115.6944 114.5157 108.1381 90.5589 109.6179 116.6105 115.1605 115.2062 108.8271 110.2704 113.4855 106.5637 110.9479 109.0314 106.287 119.9477 108.8806 131.1194 120.0077 120.1425 119.8387 119.9102 120.4476 119.6422 119.9813 119.576 120.4379 120.2284 119.7981 119.9733 120.1792 119.8474 119.9733 119.8615 120.0837 120.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 24 24 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 15 15 15 3 3 5 5 15 15 4 4 4 16 16 16 17 17 17 3 3 20 20 21 21 7 7 11 11 7 7 10 10 9 9 22 22 9 9 23 23 10 10 25 25 11 11 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 5 8 15 5 8 15 5 18 19 5 18 19 9 20 21 9 20 21 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 4.7795 -177.5672 4.0392 119.9144 -114.9439 122.506 -121.6188 3.5229 -4.0475 -121.103 114.7192 -122.7506 120.1939 -3.9839 69.2928 -55.8784 -172.5099 172.9094 47.7382 -68.8933 -3.9657 -121.5705 112.2783 -115.088 127.3072 1.1561 115.5526 -2.0522 -128.2033 106.2195 -76.4799 -154.3116 22.9889 -22.3293 154.9713 3.9618 116.0195 -116.0169 120.7936 -127.1488 0.8149 -112.3988 -0.3412 127.6225 -128.8123 52.4039 -2.2086 179.0077 114.5166 -64.2672 -178.5214 1.5256 0.2661 -179.6869 178.6821 -2.1116 -0.1037 179.1026 -0.1787 179.9799 179.7746 -0.0668 -0.147 179.8392 -179.3464 0.6398 -0.0717 -179.935 179.7694 -0.0939 0.235 -179.9017 -179.7512 0.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 31209 LenC2= 5765 LenP2D= 19793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.74D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00224 0.00367 0.00841 0.01536 0.01957 0.02065 0.02089 0.02095 0.02106 0.02111 0.02112 0.02116 0.02141 0.02257 0.02612 0.03684 0.03886 0.04200 0.04487 0.04825 0.04876 0.05203 0.05845 0.06500 0.06756 0.07188 0.07426 0.08182 0.09751 0.10009 0.12344 0.13609 0.15939 0.15985 0.16000 0.16000 0.16005 0.16051 0.19958 0.21983 0.22003 0.22804 0.23536 0.24346 0.24789 0.25570 0.26077 0.26332 0.29030 0.29776 0.30855 0.31738 0.32018 0.32381 0.32433 0.33261 0.33559 0.33837 0.34016 0.34370 0.34733 0.34976 0.35014 0.35095 0.35117 0.41661 0.41700 0.45045 0.45696 0.45790 0.47272 0.48971 0.49586 0.90186 RFO step: Lambda=-1.40972993D-07. 1 2 3 0.00150977 0.00000161 0.00000000 0.00000059 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65250 1.88260 2.35976 2.84843 2.84832 2.78427 2.96653 2.87240 2.09893 2.95435 2.07702 2.07986 2.08442 2.10484 2.88352 2.11632 2.09720 2.67734 2.67993 2.67146 2.07415 2.66911 2.06997 2.67217 2.07128 2.67400 2.07121 2.07116 1.90588 1.58956 2.07938 2.08334 1.53995 2.01665 1.97984 2.03295 1.96722 1.90696 1.51386 2.02757 1.94555 2.04679 1.96351 1.93340 1.54414 1.99760 1.97701 2.05726 1.95389 1.91227 1.96714 1.95734 1.85434 1.90868 1.91246 1.85975 2.13383 1.93711 2.21175 2.09948 2.10579 2.07746 2.10588 2.08745 2.08985 2.10087 2.07247 2.10976 2.09521 2.09256 2.09539 2.10028 2.08830 2.09461 2.08663 2.09747 2.09908 0.03293 -3.14057 0.31217 2.38325 -1.67852 2.49193 -1.72017 0.50124 -0.31346 -2.40975 1.66403 -2.49003 1.69687 -0.51254 1.28882 -0.87433 -2.89967 -3.07840 1.04164 -0.98370 -0.30106 -2.37637 1.66982 -2.35732 1.85055 -0.38645 1.70149 -0.37382 -2.61082 2.25291 -0.92234 -2.25824 0.84970 -0.00458 3.10336 0.30103 2.34348 -1.69817 2.35844 -1.88230 0.35924 -1.65227 0.39019 2.63172 -2.54782 0.62645 -0.35804 2.81623 1.67449 -1.43443 -3.09953 0.04538 0.00992 -3.12836 3.10420 -0.05127 -0.00512 3.12259 -0.00700 -3.14157 3.13127 -0.00330 -0.00258 3.13809 -3.13000 0.01067 -0.00081 -3.13766 3.13375 -0.00310 0.00557 -3.14077 -3.13510 0.00175 0.00008 -0.00002 -0.00020 -0.00002 -0.00007 -0.00004 -0.00003 0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00002 -0.00002 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 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 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 0.00007 -0.00007 -0.00020 -0.00002 -0.00009 0.00010 0.00009 0.00009 -0.00001 -0.00007 -0.00005 0.00016 -0.00004 0.00013 -0.00004 -0.00005 0.00000 -0.00001 0.00008 0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 0.00005 0.00002 0.00002 0.00032 0.00006 -0.00028 0.00021 -0.00008 -0.00011 0.00001 0.00035 -0.00016 -0.00002 0.00001 0.00026 -0.00015 0.00042 -0.00040 -0.00012 0.00000 0.00006 -0.00005 -0.00009 0.00011 -0.00003 -0.00035 -0.00005 0.00007 0.00018 0.00007 0.00010 0.00027 -0.00027 -0.00001 0.00010 -0.00009 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00059 0.00010 0.00001 0.00035 0.00023 0.00020 0.00053 0.00041 -0.00003 0.00005 0.00009 0.00018 0.00026 0.00030 -0.00162 -0.00156 -0.00169 -0.00159 -0.00153 -0.00166 -0.00001 -0.00055 -0.00046 0.00008 -0.00046 -0.00037 -0.00007 -0.00060 -0.00051 0.00154 0.00103 0.00158 0.00107 0.00164 0.00113 0.00002 0.00007 0.00006 0.00041 0.00046 0.00045 0.00022 0.00028 0.00026 0.00136 0.00140 0.00119 0.00123 0.00145 0.00149 -0.00003 -0.00004 -0.00007 -0.00008 0.00007 0.00020 0.00010 0.00023 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00019 -0.00017 0.00007 0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00005 -0.00001 0.00011 0.00001 -0.00011 -0.00004 -0.00019 -0.00009 -0.00013 0.00010 0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00018 0.00002 0.00017 0.00002 0.00000 0.00022 -0.00002 -0.00020 -0.00002 0.00002 -0.00001 0.00018 -0.00038 0.00027 -0.00004 -0.00004 0.00001 0.00015 -0.00002 0.00000 0.00006 -0.00016 0.00005 0.00010 -0.00001 -0.00012 -0.00005 0.00002 0.00003 -0.00012 0.00009 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00042 -0.00035 -0.00003 -0.00020 0.00000 0.00008 -0.00009 0.00011 0.00004 0.00000 0.00011 -0.00019 -0.00023 -0.00013 -0.00054 -0.00050 -0.00058 -0.00036 -0.00031 -0.00039 0.00005 -0.00030 -0.00004 -0.00016 -0.00050 -0.00024 0.00002 -0.00033 -0.00007 0.00062 0.00069 0.00064 0.00070 0.00045 0.00052 -0.00003 0.00015 -0.00002 0.00023 0.00041 0.00024 0.00040 0.00058 0.00040 0.00033 0.00050 0.00041 0.00057 0.00034 0.00050 0.00009 0.00024 -0.00007 0.00008 -0.00022 -0.00045 -0.00006 -0.00029 0.00017 0.00002 0.00002 -0.00012 0.00009 0.00000 0.00033 0.00023 -0.00014 -0.00011 0.00001 0.00003 0.00001 -0.00001 0.00011 0.00008 0.00019 -0.00006 -0.00032 -0.00006 -0.00028 0.00001 -0.00003 0.00018 0.00002 -0.00010 -0.00004 0.00012 0.00000 0.00013 -0.00008 -0.00002 -0.00001 -0.00003 0.00007 0.00007 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 0.00015 0.00008 -0.00010 0.00023 -0.00008 0.00011 -0.00002 0.00016 -0.00019 0.00000 0.00001 0.00044 -0.00054 0.00069 -0.00044 -0.00016 0.00001 0.00022 -0.00007 -0.00009 0.00017 -0.00019 -0.00030 0.00006 0.00006 0.00006 0.00002 0.00012 0.00030 -0.00039 0.00007 0.00011 -0.00011 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00018 -0.00025 -0.00002 0.00014 0.00023 0.00028 0.00044 0.00052 0.00001 0.00006 0.00019 -0.00002 0.00003 0.00017 -0.00216 -0.00206 -0.00227 -0.00195 -0.00184 -0.00206 0.00003 -0.00084 -0.00050 -0.00008 -0.00096 -0.00061 -0.00005 -0.00093 -0.00058 0.00217 0.00172 0.00222 0.00177 0.00209 0.00165 -0.00001 0.00022 0.00003 0.00064 0.00087 0.00068 0.00062 0.00085 0.00066 0.00170 0.00190 0.00160 0.00180 0.00179 0.00199 0.00006 0.00019 -0.00014 -0.00001 -0.00015 -0.00026 0.00004 -0.00006 0.00015 0.00000 0.00002 -0.00013 0.00004 -0.00004 0.00014 0.00006 -0.00007 -0.00008 0.00008 0.00007 -0.00002 -0.00001 0.00005 0.00007 2.65269 1.88254 2.35944 2.84837 2.84804 2.78428 2.96650 2.87259 2.09895 2.95424 2.07698 2.07999 2.08442 2.10497 2.88344 2.11630 2.09719 2.67731 2.67999 2.67153 2.07416 2.66908 2.06998 2.67216 2.07129 2.67405 2.07123 2.07117 1.90603 1.58964 2.07928 2.08357 1.53986 2.01676 1.97983 2.03311 1.96703 1.90697 1.51386 2.02801 1.94502 2.04748 1.96307 1.93324 1.54415 1.99782 1.97694 2.05717 1.95406 1.91209 1.96685 1.95739 1.85441 1.90874 1.91248 1.85988 2.13413 1.93672 2.21182 2.09959 2.10568 2.07745 2.10588 2.08747 2.08983 2.10088 2.07251 2.10971 2.09521 2.09253 2.09542 2.10029 2.08827 2.09463 2.08662 2.09750 2.09906 0.03310 -3.14082 0.31215 2.38339 -1.67829 2.49221 -1.71974 0.50176 -0.31345 -2.40969 1.66423 -2.49005 1.69690 -0.51237 1.28666 -0.87638 -2.90194 -3.08035 1.03980 -0.98576 -0.30102 -2.37721 1.66932 -2.35740 1.84959 -0.38706 1.70144 -0.37475 -2.61140 2.25507 -0.92062 -2.25602 0.85147 -0.00248 3.10500 0.30102 2.34370 -1.69814 2.35908 -1.88142 0.35992 -1.65165 0.39104 2.63238 -2.54612 0.62835 -0.35645 2.81802 1.67628 -1.43243 -3.09946 0.04558 0.00978 -3.12836 3.10405 -0.05152 -0.00508 3.12253 -0.00685 -3.14157 3.13129 -0.00343 -0.00255 3.13805 -3.12986 0.01074 -0.00088 -3.13774 3.13383 -0.00303 0.00555 -3.14078 -3.13505 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000023 0.006089 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.500046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 24 8 4 6 7 5 8 15 6 16 17 18 19 9 20 21 10 11 12 22 13 23 14 25 14 26 27 1.4036 0.9962 1.2487 1.5073 1.5073 1.4734 1.5698 1.52 1.1107 1.5634 1.0991 1.1006 1.103 1.1138 1.5259 1.1199 1.1098 1.4168 1.4182 1.4137 1.0976 1.4124 1.0954 1.414 1.0961 1.415 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 6 3 3 3 5 5 8 4 4 4 6 6 16 3 3 3 5 5 18 3 3 3 9 9 20 1 1 2 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 6 7 7 5 8 15 8 15 15 6 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 2 4 4 10 11 11 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 109.1988 91.0752 119.1397 119.3667 88.2324 115.5455 113.4367 116.4795 112.7134 109.261 86.7377 116.171 111.4721 117.2725 112.501 110.7756 88.4729 114.4543 113.2743 117.8726 111.9494 109.5652 112.709 112.1472 106.2461 109.3595 109.5757 106.556 122.2592 110.988 126.724 120.2914 120.6529 119.0297 120.6579 119.6023 119.7395 120.3709 118.7437 120.8805 120.0468 119.8951 120.0569 120.3372 119.6507 120.0121 119.5551 120.1761 120.2683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 24 24 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 15 15 15 3 3 5 5 15 15 4 4 4 16 16 16 17 17 17 3 3 20 20 21 21 7 7 11 11 7 7 10 10 9 9 22 22 9 9 23 23 10 10 25 25 11 11 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 5 8 15 5 8 15 5 18 19 5 18 19 9 20 21 9 20 21 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 1.8866 -179.9412 17.8859 136.55 -96.1722 142.7771 -98.5588 28.719 -17.9599 -138.0683 95.342 -142.6682 97.2234 -29.3663 73.8438 -50.0953 -166.1387 -176.3792 59.6817 -56.3618 -17.2493 -136.1558 95.6734 -135.0646 106.0288 -22.142 97.4883 -21.4183 -149.5891 129.0821 -52.8463 -129.3875 48.6841 -0.2622 177.8094 17.2478 134.2717 -97.298 135.1285 -107.8476 20.5827 -94.6679 22.356 150.7863 -145.9791 35.893 -20.5143 161.3578 95.9413 -82.1865 -177.5898 2.6001 0.5682 -179.2418 177.8576 -2.9374 -0.2936 178.9114 -0.4012 -179.9988 179.4086 -0.189 -0.1479 179.7993 -179.3357 0.6116 -0.0462 -179.7744 179.5506 -0.1776 0.3191 -179.9529 -179.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237786 0.000000 3.289113 3.180856 0.000000 2.354111 2.480261 1.516354 0.000000 3.708692 3.020208 2.177571 1.549807 0.000000 4.371009 3.682330 1.517860 2.154540 1.546646 0.000000 3.977492 4.491704 1.488576 2.541640 3.340231 2.539115 0.000000 1.377044 1.205712 2.467517 1.515044 2.573337 3.257749 3.591533 0.000000 3.557633 4.677804 2.460597 3.100187 4.348824 3.850133 1.510274 3.691464 0.000000 4.059353 5.624946 3.603620 3.871618 5.151608 4.873085 2.522739 4.514098 1.401950 0.000000 3.482193 4.468498 2.968322 3.654135 4.970397 4.452247 2.525481 3.712462 1.403158 2.427318 0.000000 4.447635 6.282185 4.756593 4.907406 6.317509 6.131867 3.807513 5.222146 2.424003 1.398315 2.797373 0.000000 3.926392 5.271929 4.294888 4.735615 6.168513 5.802103 3.808537 4.546077 2.424461 2.798640 1.396630 2.420745 0.000000 4.390245 6.130195 5.038088 5.275134 6.760048 6.526143 4.311268 5.238847 2.801211 2.424448 2.423449 1.397984 1.399207 0.000000 2.401503 3.297624 2.240519 1.111276 2.263139 2.941455 2.670939 2.166295 2.975832 3.337445 3.790073 4.349534 4.702393 4.942185 0.000000 4.333915 3.926818 2.992211 2.241622 1.094278 2.248814 3.844621 3.388147 4.886374 5.459046 5.712476 6.666039 6.872054 7.292238 2.489066 0.000000 3.933252 2.653565 2.921740 2.243831 1.100367 2.239483 4.265903 2.657252 5.185564 6.065631 5.596340 7.146591 6.751182 7.450134 3.071599 1.777062 0.000000 4.899891 3.760053 2.155920 2.936792 2.250087 1.104015 3.266530 3.666007 4.509653 5.683713 4.846324 6.880269 6.206630 7.105285 3.883674 3.059969 2.472622 0.000000 5.229803 4.752523 2.236614 2.932245 2.245906 1.097975 2.670787 4.229661 4.147707 5.017165 4.970032 6.368477 6.330007 6.930751 3.436899 2.488746 3.050995 1.790746 0.000000 4.489558 5.132698 2.184869 2.833795 3.404115 2.773935 1.112564 4.145065 2.172599 2.615395 3.449497 4.011531 4.596730 4.822123 2.644645 3.584373 4.460574 3.698794 2.548427 0.000000 4.913911 5.162745 2.101277 3.461841 4.007788 2.828353 1.118228 4.425954 2.152387 3.208185 2.851298 4.402593 4.150372 4.782338 3.748873 4.556311 4.860663 3.277339 2.779418 1.784950 0.000000 4.594959 6.115046 3.891445 4.044595 5.132987 4.918750 2.733667 4.951082 2.166314 1.087386 3.416236 2.154466 3.885993 3.406539 3.334100 5.225759 6.137156 5.848616 4.867441 2.357258 3.447919 0.000000 3.645129 4.061233 2.757434 3.648428 4.784703 4.128753 2.723844 3.558284 2.161024 3.413438 1.090919 3.888223 2.164350 3.414616 4.089963 5.668221 5.264645 4.283464 4.762236 3.802445 2.823566 4.315446 0.000000 0.992920 2.371863 4.098448 3.254931 4.504904 5.169815 4.830660 1.987580 4.287632 4.790200 3.933592 4.961916 4.140359 4.663113 3.387037 5.178458 4.551047 5.565245 6.093915 5.426577 5.694020 5.423660 4.006491 0.000000 5.193918 7.160144 5.676707 5.698865 7.074297 6.981442 4.678150 6.061020 3.409558 2.157010 3.885819 1.088446 3.407495 2.158582 4.990933 7.296965 7.935720 7.800179 7.138129 4.685347 5.290907 2.477015 4.976657 5.691641 0.000000 4.383044 5.522848 4.979345 5.434421 6.836708 6.461011 4.680096 4.998808 3.410516 3.887278 2.156184 3.407482 1.088642 2.159844 5.531264 7.629753 7.294057 6.720435 7.077476 5.560575 4.915372 4.974624 2.491127 4.369128 4.306959 0.000000 5.106568 6.921565 6.092535 6.255648 7.767403 7.589765 5.399033 6.086417 3.889001 3.409976 3.408728 2.159215 2.160006 1.087791 5.891004 8.293837 8.417202 8.150055 8.014929 5.888995 5.846590 4.303408 4.313220 5.223315 2.487040 2.487883 0.000000 1.1822828 0.4894253 0.4061560 -9.92618 -9.92181 -9.90640 -9.90274 -9.89886 -9.89818 -9.89807 -9.89772 -9.89387 -1.02883 -0.94063 -0.86860 -0.78042 -0.71838 -0.67451 -0.67011 -0.65344 -0.59411 -0.56966 -0.54480 -0.52594 -0.49230 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85940 0.95210 0.87692 1.17693 1.10005 1.18609 0.39465 0.33036 0.40516 1.13245 0.85922 0.97537 0.82328 1.13463 1.18664 1.09187 0.35620 0.41004 0.22898 1.15963 0.83053 0.85215 0.79217 0.91247 0.86102 1.17258 0.10387 0.08504 0.32063 1.17435 0.81402 0.74036 0.58958 0.87079 0.83230 0.89969 0.04574 0.02536 0.20219 1.17425 0.81426 0.72811 0.62939 0.88408 0.84461 0.94914 0.13408 0.08783 0.25688 1.17436 0.81424 0.74095 0.61063 0.77129 0.89907 0.95109 0.06500 0.11563 0.26754 1.17431 0.81410 0.73206 0.69116 0.84017 0.91781 0.88819 0.06557 0.19906 0.20921 1.17463 0.81387 0.81778 0.18425 0.76229 0.79618 0.89645 0.11717 0.11953 0.12072 1.17437 0.81393 0.75895 0.36965 0.86233 0.81048 0.92676 -0.03385 0.07345 -0.24585 1.17437 0.81402 0.75293 0.53640 0.88001 0.81511 0.93381 0.15287 0.19844 0.20574 1.17436 0.81401 0.75367 0.54281 0.87880 0.81536 0.93411 0.10150 0.19751 0.15732 1.17439 0.81412 0.75648 0.50262 0.87618 0.81238 0.93244 0.09727 0.19255 0.06176 1.17438 0.81411 0.75533 0.51157 0.87578 0.80894 0.93750 0.06942 0.16144 0.12373 1.17439 0.81414 0.75567 0.52062 0.88745 0.81689 0.91659 0.17598 0.20800 -0.02369 0.50979 0.22953 0.51759 0.24067 0.51122 0.22723 0.51623 0.24575 0.51832 0.27607 0.51539 0.29136 0.50890 0.26194 0.52111 0.24215 0.51575 0.22233 0.47414 0.15474 0.52007 0.25345 0.52010 0.25038 0.52001 0.24995 -0.2384 0.1201 -2.2048 2.2209 -80.4477 -77.8684 -80.9034 6.6212 -8.6775 -2.3659 -0.7078 1.8714 -1.1636 6.6212 -8.6775 -2.3659 -17.6719 -26.6296 -19.0345 0.8983 -13.5516 -17.8603 -27.5266 -8.5709 9.2083 2.1996 -2422.9598 -654.4089 -606.5772 5.6997 -196.8074 -92.6730 65.3976 -184.0798 115.8411 -535.5932 -528.8808 -205.0997 66.1606 -51.7545 -4.1580 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323926 0.000000 3.599699 3.116773 0.000000 2.410190 2.477845 1.507325 0.000000 3.666339 3.149633 2.142519 1.569820 0.000000 4.552890 3.935426 1.507266 2.151544 1.563372 0.000000 4.193591 4.193023 1.473374 2.570157 3.474244 2.573091 0.000000 1.403645 1.248729 2.560952 1.520011 2.627285 3.457376 3.515393 0.000000 3.982185 4.145300 2.497003 3.240882 4.505793 3.904670 1.525892 3.578265 0.000000 4.567757 5.259503 3.740641 4.255755 5.619261 5.060641 2.552747 4.554503 1.416787 0.000000 3.968402 3.575026 2.930636 3.601253 4.815836 4.392647 2.558524 3.426795 1.418157 2.443043 0.000000 5.086534 5.815904 4.904208 5.307500 6.757321 6.316548 3.856021 5.261723 2.459340 1.413677 2.825943 0.000000 4.548361 4.345129 4.313938 4.792951 6.100620 5.791595 3.856761 4.315426 2.455930 2.819868 1.412430 2.444534 0.000000 5.081019 5.427894 5.138837 5.536176 6.967334 6.627775 4.369488 5.163441 2.844155 2.449460 2.452791 1.414050 1.415018 0.000000 2.403477 3.336434 2.199427 1.110708 2.245996 2.747693 2.739491 2.158227 3.378926 4.064341 4.053217 5.158887 5.144646 5.625104 0.000000 4.078228 3.968355 3.069051 2.279117 1.099113 2.286249 4.227544 3.321282 5.320955 6.293069 5.772435 7.469805 7.031909 7.796925 2.511691 0.000000 3.910881 2.783008 2.708185 2.222742 1.100616 2.229908 4.166555 2.709884 5.037540 6.262941 5.050525 7.289886 6.273854 7.298502 3.110682 1.810412 0.000000 5.407565 4.370544 2.205675 3.082140 2.296338 1.103025 3.193433 4.174890 4.470359 5.717742 4.767535 6.927864 6.164089 7.121078 3.813695 3.026432 2.530224 0.000000 5.103347 4.884023 2.199822 2.740169 2.233057 1.113835 2.744841 4.214600 4.230127 5.170982 5.007954 6.527226 6.395839 7.054071 2.924440 2.509786 3.114380 1.811119 0.000000 4.381569 4.861161 2.160813 2.823404 3.700447 2.892675 1.119907 3.958846 2.171519 2.648215 3.451497 4.053794 4.615979 4.861338 2.553675 4.195795 4.595576 3.695771 2.654950 0.000000 5.244964 4.939224 2.077828 3.454247 4.028487 2.770510 1.109791 4.434431 2.166737 3.111139 3.017166 4.356360 4.288258 4.835218 3.732083 4.803064 4.643036 3.049006 2.856881 1.787216 0.000000 5.016714 5.945243 4.062368 4.527277 5.802343 5.180663 2.753172 5.082150 2.179065 1.097594 3.438351 2.177752 3.917425 3.442079 4.112427 6.328222 6.592305 5.913049 5.054126 2.399581 3.260262 0.000000 3.998337 2.972670 2.607236 3.352357 4.314939 3.934102 2.746170 3.121864 2.169121 3.430124 1.095380 3.921192 2.186998 3.450197 4.076126 5.357289 4.352768 4.138334 4.736003 3.787907 3.085271 4.335485 0.000000 0.996230 2.400750 4.374491 3.278453 4.440929 5.372765 4.976113 1.970376 4.560140 5.107761 4.280708 5.392231 4.608419 5.164662 3.392764 4.884937 4.493621 6.140761 6.011330 5.263671 5.994558 5.674582 4.281900 0.000000 5.835325 6.801153 5.857786 6.189955 7.656184 7.220973 4.729589 6.174743 3.449613 2.178172 3.921998 1.096072 3.439683 2.180247 5.899616 8.291022 8.252687 7.877500 7.324305 4.737771 5.204565 2.504447 5.017206 6.123963 0.000000 4.984190 4.436994 4.964427 5.393076 6.604205 6.391412 4.731325 4.692658 3.445727 3.915883 2.174386 3.439197 1.096037 2.180609 5.878688 7.580665 6.603968 6.654478 7.116128 5.578832 5.103404 5.013426 2.516905 4.855334 4.347829 0.000000 5.828263 6.205403 6.204686 6.536679 7.983846 7.700421 5.465442 6.026221 3.940165 3.443534 3.446292 2.181474 2.183334 1.096010 6.614499 8.810390 8.266206 8.177209 8.145999 5.936455 5.907525 4.347886 4.358268 5.766498 2.513951 2.515682 0.000000 1.1179733 0.4803621 0.4002216 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 31209 LenC2= 5752 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.042974937628 -631.062761750636 -0.019786813008 -631.225618893845 -0.162857143209 -631.115350800321 0.110268093523 -631.293370053698 -0.178019253377 -631.303981529092 -0.010611475394 -631.304153490592 -0.000171961500 -631.304186164035 -0.000032673443 -631.304189253533 -0.000003089498 -631.304228302246 -0.000039048713 -631.304228480975 -0.000000178729 -631.304228563360 -0.000000082385 -631.304228656627 -0.000000093267 -631.304228662676 -0.000000006049 -631.304228662888 -0.000000000213 -631.304228662936 -0.000000000048 -631.304228662945 -0.000000000009 -631.304228663 17 6.288313800978e+02 -3.231382812740e+03 1.092040548527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.38095932e-02 4.72424489e-02 -8.67416188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023113488 -0.014057940 -0.013397106 0.042621544 0.011212693 0.056323987 -0.003884648 0.008974347 -0.014339944 0.004525614 -0.003846472 0.002680187 0.009534026 -0.002414971 0.000550712 0.002895016 0.006657244 0.015323396 -0.001138931 0.008654882 0.011528779 -0.027405840 -0.012287913 -0.047840806 0.007235222 0.006891059 -0.006896986 0.000631888 0.000258526 -0.002471869 0.002483349 0.002926808 0.006574872 -0.005686128 -0.004894630 -0.008011377 -0.002206218 -0.000401342 0.009354283 -0.008333110 -0.005630344 0.000668509 -0.000400136 0.003124353 0.004213444 0.000336881 -0.000166084 -0.004665777 -0.001503202 -0.000834443 0.002096878 0.003217079 0.001567452 -0.001916842 -0.003553400 0.002365671 -0.006484822 0.002039563 -0.002571640 -0.002489987 0.003097077 -0.004174876 -0.001161952 0.003147997 0.001420174 -0.005437821 0.002449341 0.001537341 0.001665848 0.002530960 0.001665724 0.002689677 -0.002705627 -0.002400914 -0.003932197 -0.002071024 -0.000511094 0.004721398 -0.004743805 -0.003063610 0.000655514 0.056323987 0.011662210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -631.316123045575 -631.316423068672 -0.000300023097 -631.316423943090 -0.000000874418 -631.316424276364 -0.000000333273 -631.316544920134 -0.000120643770 -631.316544508201 0.000000411933 -631.316545170586 -0.000000662385 -631.316545218342 -0.000000047756 -631.316545238909 -0.000000020566 -631.316545239759 -0.000000000850 -631.316545239818 -0.000000000059 -631.316545239832 -0.000000000014 -631.316545240 12 6.282409413164e+02 -3.209877940331e+03 1.081609603876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809720 -18.764742 -14.000275 -10.033037 -9.947526 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0.577464 0.601893 0.614167 0.626547 0.641741 0.652723 0.693064 0.717457 0.720237 0.760219 0.781359 0.799298 0.820142 0.844737 0.856697 0.871282 0.886255 0.904169 0.917523 0.937006 0.952716 0.969806 0.985476 1.008485 1.034638 1.053995 1.069418 1.082822 1.096871 1.118759 1.143227 1.175735 1.181664 1.219809 1.235943 1.268614 1.344515 1.411913 1.498825 1.602794 1.629896 1.739776 22.310332 22.384084 22.522494 22.545544 22.560975 22.583111 22.605589 22.648552 22.674286 22.693317 22.783668 31.540234 41.460136 41.551377 29.116010 29.116875 22.048238 15.957086 15.957304 15.958491 15.957276 15.957169 15.955459 15.955997 15.954930 15.956373 15.955944 15.954443 2.513666 2.854991 1.672135 1.482292 1.519847 1.637668 1.618362 1.608499 1.547378 1.721145 1.431121 1.489236 1.620446 1.177470 1.148690 1.203681 1.422259 2.058467 1.329056 1.403302 1.388297 1.423865 1.238438 1.227315 1.837135 1.596608 1.367997 1.158389 1.320388 1.563705 1.369683 1.532524 2.383449 2.398383 1.133334 1.221006 1.698648 2.234154 1.383115 1.442521 1.566768 1.487757 1.242484 1.285643 1.485033 1.291292 1.539001 1.347789 1.439618 1.251184 1.180586 1.533579 1.368087 1.398043 1.460884 1.279976 1.775645 1.543041 1.405190 1.288244 1.458699 1.058249 1.326586 1.329461 1.285116 1.536072 1.323606 1.580772 1.432158 1.650319 1.215537 1.786070 1.478926 1.531079 1.820051 2.062409 1.668339 1.762349 2.003172 1.915400 1.773902 1.858937 1.933124 1.950625 2.185143 1.899570 2.170365 1.992573 1.867053 1.975177 1.790860 2.875576 1.901444 2.418578 2.243303 2.023047 2.086317 2.653875 1.982284 2.911833 2.666454 2.018088 2.298387 2.245512 2.862541 2.455169 2.639049 2.490124 2.669373 2.872951 2.734341 2.638756 2.959809 2.796981 2.900050 2.903712 2.956353 2.964414 2.795243 2.962026 2.744579 2.981388 2.924981 2.574320 2.645773 2.649015 2.611796 2.662147 2.559483 2.823198 2.910963 2.688668 2.722445 2.934820 2.934823 4.220587 4.586296 5.203227 57.409878 57.408236 57.407230 57.408977 57.406312 57.395236 57.387548 57.390722 57.385963 57.395159 57.381434 80.072744 105.853940 105.840838 6.282409413164D+02 PT2218.900S 2018-04-14T00:08:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.413987 -0.198685 -0.090091 -0.194381 -0.502618 -0.409796 -0.531631 0.197140 0.489783 -0.463699 -0.369454 -0.220173 -0.232197 -0.246045 0.260683 0.241744 0.261548 0.238016 0.205615 0.193247 0.229151 0.236738 0.261921 0.371126 0.226480 0.229523 0.230042 0.00000 -9.92936 -9.92902 -9.91105 -9.91050 -9.90284 -9.90160 -9.90147 -9.90025 -9.89413 -1.01383 -0.93413 -0.87026 -0.77289 -0.71838 -0.67018 -0.66755 -0.65330 -0.59185 -0.56902 -0.54091 -0.52348 -0.49236 -0.46831 -0.45923 -0.44504 -0.41828 -0.41153 -0.40436 -0.39374 -0.38161 -0.37840 -0.36682 -0.36239 -0.34249 -0.33472 -0.32446 -0.31899 -0.30306 -0.30223 -0.29313 -0.28846 -0.27309 -0.23211 -0.22073 -0.21573 -0.17850 -0.06134 -0.03384 -0.03204 0.03868 0.06507 0.07033 0.08892 0.09376 0.10614 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80972 -18.76474 -14.00028 -10.03304 -9.94753 -9.92936 -9.92902 -9.91105 -9.91050 -9.90284 -9.90160 -9.90147 -9.90025 -9.89413 -1.01383 -0.93413 -0.87026 -0.77289 -0.71838 -0.67018 -0.66755 -0.65330 -0.59185 -0.56902 -0.54091 -0.52348 -0.49236 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0.51710 0.88609 0.79122 0.92521 0.10762 0.20592 0.04105 1.17442 0.81414 0.75532 0.52393 0.87946 0.78761 0.93605 0.03342 0.19491 0.13395 1.17442 0.81417 0.75529 0.53237 0.89518 0.79588 0.91079 0.16053 0.22498 -0.01851 0.51091 0.24914 0.51529 0.23975 0.51040 0.23614 0.51745 0.24870 0.51281 0.29697 0.51192 0.29663 0.51079 0.25123 0.51649 0.25438 0.51058 0.20866 0.47349 0.14939 0.51637 0.26021 0.51617 0.25435 0.51614 0.25731 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.414808 -0.226660 -0.103707 -0.155045 -0.502232 -0.373534 -0.520277 0.196538 0.445918 -0.438836 -0.368670 -0.218683 -0.233223 -0.245116 0.239949 0.244965 0.253457 0.233847 0.190221 0.191450 0.237987 0.229135 0.280758 0.377119 0.223416 0.229481 0.226551 0.00000 3.09299933e-01 -3.21646661e-03 -8.71456099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7862 -0.0082 -2.2150 2.3504 -74.9524 -77.2733 -83.6381 5.5624 -3.7636 -3.5427 3.6689 1.3479 -5.0168 5.5624 -3.7636 -3.5427 2.3613 -33.9486 -20.7372 8.3867 -16.4412 -4.6862 -19.0726 -1.4895 12.5128 -0.8831 -2400.8261 -651.0025 -608.6250 -3.8366 -125.2617 -98.9169 60.9592 -146.5029 125.8289 -561.9074 -500.9567 -227.3710 43.2252 -32.0471 -14.5738 0 -631.3165452 6.322E-9 5.294E-5 2.7277086,1.0021616,-3.7298702,4.135507,-2.7981662,-2.6338802 C01 [X(C11H13N1O2)] 0.3092999 -0.0032165 -0.8714561 @ -0.000002172 -0.000061839 -0.000056826 0.000024992 -0.000000719 -0.000205977 0.000053873 0.000050946 -0.000064503 0.000028248 0.000024707 0.000026231 -0.000006671 0.000023897 -0.000157007 -0.000078776 -0.000088374 0.000101931 0.000011777 0.000000139 0.000016910 -0.000061261 0.000031264 0.000315382 0.000029214 -0.000012805 -0.000023866 0.000014251 0.000019661 0.000000383 -0.000003193 0.000003644 0.000006664 -0.000012362 -0.000015872 0.000000804 0.000005131 0.000005502 0.000004955 -0.000009663 -0.000006064 -0.000009070 -0.000001036 0.000005081 -0.000003536 0.000020878 -0.000012468 0.000047646 -0.000023320 -0.000003994 0.000036553 0.000018255 0.000008895 -0.000004622 -0.000004548 0.000030127 -0.000023496 -0.000005585 0.000005517 -0.000001021 -0.000005963 -0.000004464 0.000016489 0.000004602 -0.000000752 -0.000006535 0.000005306 -0.000005039 0.000007748 0.000002895 0.000005265 -0.000019882 -0.000000664 0.000003994 -0.000009540 -0.000000028 -0.000003622 0.000005115 -0.000004181 -0.000002628 -0.000000929 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000288936 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13074.inp" -scrdir="/scratch/" chk=000288936-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288936 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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| 0.000295 0.000071 0.051116 0.013687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.783728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.7108239959 166 388 166 51 51 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323926 0.000000 3.599699 3.116773 0.000000 2.410189 2.477845 1.507325 0.000000 3.666339 3.149632 2.142518 1.569820 0.000000 4.552890 3.935426 1.507266 2.151544 1.563373 0.000000 4.193591 4.193024 1.473374 2.570157 3.474244 2.573091 0.000000 1.403645 1.248729 2.560952 1.520011 2.627285 3.457377 3.515393 0.000000 3.982185 4.145300 2.497004 3.240882 4.505793 3.904669 1.525892 3.578265 0.000000 4.567757 5.259503 3.740642 4.255755 5.619261 5.060640 2.552747 4.554502 1.416787 0.000000 3.968402 3.575026 2.930636 3.601253 4.815836 4.392647 2.558524 3.426795 1.418158 2.443043 0.000000 5.086534 5.815905 4.904208 5.307500 6.757321 6.316548 3.856021 5.261723 2.459340 1.413677 2.825943 0.000000 4.548361 4.345129 4.313939 4.792951 6.100620 5.791595 3.856761 4.315425 2.455930 2.819868 1.412430 2.444534 0.000000 5.081018 5.427894 5.138837 5.536176 6.967333 6.627775 4.369488 5.163440 2.844155 2.449460 2.452791 1.414050 1.415018 0.000000 2.403477 3.336434 2.199427 1.110708 2.245996 2.747692 2.739491 2.158227 3.378926 4.064340 4.053217 5.158887 5.144647 5.625104 0.000000 4.078228 3.968355 3.069050 2.279117 1.099113 2.286248 4.227544 3.321283 5.320955 6.293069 5.772435 7.469804 7.031909 7.796925 2.511691 0.000000 3.910882 2.783008 2.708185 2.222743 1.100616 2.229909 4.166555 2.709885 5.037540 6.262941 5.050525 7.289887 6.273854 7.298502 3.110682 1.810412 0.000000 5.407565 4.370544 2.205674 3.082140 2.296338 1.103025 3.193433 4.174890 4.470359 5.717741 4.767535 6.927863 6.164089 7.121077 3.813694 3.026432 2.530223 0.000000 5.103347 4.884023 2.199822 2.740169 2.233057 1.113835 2.744841 4.214600 4.230127 5.170982 5.007955 6.527226 6.395840 7.054071 2.924440 2.509786 3.114381 1.811119 0.000000 4.381569 4.861162 2.160814 2.823404 3.700447 2.892676 1.119908 3.958846 2.171518 2.648215 3.451497 4.053794 4.615979 4.861338 2.553675 4.195795 4.595576 3.695771 2.654951 0.000000 5.244964 4.939225 2.077829 3.454247 4.028488 2.770511 1.109790 4.434431 2.166737 3.111139 3.017166 4.356360 4.288257 4.835217 3.732083 4.803064 4.643037 3.049006 2.856882 1.787217 0.000000 5.016714 5.945244 4.062368 4.527277 5.802343 5.180662 2.753172 5.082150 2.179065 1.097594 3.438351 2.177752 3.917425 3.442080 4.112426 6.328222 6.592305 5.913048 5.054126 2.399580 3.260262 0.000000 3.998338 2.972671 2.607236 3.352357 4.314939 3.934102 2.746169 3.121865 2.169121 3.430123 1.095379 3.921191 2.186997 3.450196 4.076126 5.357289 4.352769 4.138334 4.736003 3.787907 3.085271 4.335485 0.000000 0.996230 2.400750 4.374491 3.278453 4.440929 5.372765 4.976113 1.970376 4.560140 5.107761 4.280709 5.392231 4.608420 5.164662 3.392765 4.884937 4.493622 6.140761 6.011330 5.263671 5.994559 5.674582 4.281901 0.000000 5.835325 6.801153 5.857786 6.189955 7.656184 7.220973 4.729589 6.174742 3.449612 2.178172 3.921998 1.096072 3.439683 2.180247 5.899617 8.291022 8.252687 7.877500 7.324306 4.737771 5.204564 2.504448 5.017205 6.123963 0.000000 4.984190 4.436995 4.964427 5.393076 6.604205 6.391413 4.731325 4.692658 3.445727 3.915882 2.174386 3.439197 1.096037 2.180608 5.878688 7.580665 6.603968 6.654478 7.116128 5.578831 5.103404 5.013426 2.516905 4.855335 4.347828 0.000000 5.828262 6.205403 6.204687 6.536679 7.983846 7.700421 5.465442 6.026220 3.940165 3.443534 3.446292 2.181474 2.183334 1.096010 6.614499 8.810390 8.266206 8.177209 8.145999 5.936455 5.907525 4.347886 4.358268 5.766497 2.513950 2.515682 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,10,11,5,6,7,9,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s7;s7;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1179732 0.4803621 0.4002216 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= 31209 LenC2= 5752 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.062096723104 -631.035337546348 0.026759176756 -631.200910961984 -0.165573415636 -631.181350089928 0.019560872056 -631.296210416739 -0.114860326812 -631.316019378802 -0.019808962062 -631.316335520933 -0.000316142132 -631.316376650815 -0.000041129881 -631.316378969619 -0.000002318804 -631.316554817247 -0.000175847628 -631.316554908985 -0.000000091738 -631.316555077781 -0.000000168797 -631.316555197813 -0.000000120032 -631.316555226130 -0.000000028317 -631.316555226889 -0.000000000759 -631.316555226964 -0.000000000075 -631.316555226986 -0.000000000022 -631.316555227 17 6.282409574153e+02 -3.209877911203e+03 1.081609574564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.01D+02 7.14D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 4.21D+01 2.26D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 1.96D-01 5.60D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 4.17D-05 6.67D-04. 52 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.04D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 5.60D-13 8.00D-08. 1 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 2.96D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.584 -19.024 116.576 -11.462 -13.441 106.873 233.068 -39.095 201.303 -34.213 -45.705 226.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.200S 2018-04-14T00:13:32.000+02:00 -18.80971 -18.76474 -14.00027 -10.03303 -9.94752 -9.92936 -9.92902 -9.91105 -9.91050 -9.90285 -9.90160 -9.90146 -9.90025 -9.89414 -1.01383 -0.93413 -0.87026 -0.77290 -0.71838 -0.67018 -0.66755 -0.65330 -0.59185 -0.56902 -0.54092 -0.52348 -0.49236 -0.46830 -0.45923 -0.44505 -0.41828 -0.41153 -0.40436 -0.39374 -0.38161 -0.37840 -0.36682 -0.36239 -0.34249 -0.33472 -0.32446 -0.31899 -0.30306 -0.30223 -0.29313 -0.28846 -0.27309 -0.23211 -0.22074 -0.21573 -0.17850 -0.06133 -0.03384 -0.03205 0.03869 0.06507 0.07034 0.08892 0.09376 0.10614 0.10859 0.12473 0.13413 0.13565 0.14192 0.14460 0.15754 0.16174 0.16909 0.17737 0.17821 0.18699 0.19569 0.21476 0.22066 0.23465 0.23502 0.24949 0.25318 0.26268 0.27739 0.28024 0.28820 0.29179 0.30645 0.31809 0.32402 0.34109 0.34415 0.35691 0.35932 0.36576 0.37337 0.38020 0.40196 0.40646 0.41132 0.41408 0.41995 0.43391 0.44222 0.45208 0.46084 0.46993 0.48128 0.49251 0.50569 0.50948 0.54385 0.56169 0.57748 0.60189 0.61420 0.62655 0.64176 0.65269 0.69305 0.71747 0.72025 0.76023 0.78136 0.79933 0.82013 0.84474 0.85669 0.87130 0.88624 0.90418 0.91753 0.93701 0.95272 0.96981 0.98546 1.00852 1.03463 1.05398 1.06942 1.08284 1.09687 1.11877 1.14323 1.17574 1.18165 1.21983 1.23593 1.26860 1.34451 1.41192 1.49883 1.60278 1.62988 1.73979 22.31033 22.38409 22.52249 22.54554 22.56097 22.58311 22.60559 22.64855 22.67428 22.69331 22.78367 31.54024 41.46014 41.55138 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.414839 -0.226626 -0.103775 -0.154803 -0.502232 -0.373644 -0.520314 0.196456 0.446122 -0.438984 -0.368815 -0.218662 -0.233193 -0.245148 0.239880 0.244965 0.253450 0.233872 0.190251 0.191459 0.237982 0.229165 0.280824 0.377136 0.223419 0.229469 0.226583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.037703 -0.226626 -0.103775 0.085077 -0.003817 0.050480 -0.090872 0.196456 0.446122 -0.209819 -0.087991 0.004756 -0.003723 -0.018565 0.00000 1.98195344e-01 -4.84414918e-01 7.62358464e-01 1.47584312e+02 -1.90240425e+01 1.16575518e+02 -1.14623266e+01 -1.34405222e+01 1.06873029e+02 -4.6662 -0.0009 -0.0008 -0.0004 7.6043 11.5420 26.2010 40.1810 44.7896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5955 39.9696 44.6156 63.0878 139.2839 151.9305 194.7037 235.2339 299.1497 318.9124 341.1663 401.7164 406.8246 462.7440 582.2977 599.6657 604.4873 617.5637 667.4657 694.2010 706.8266 744.6190 786.3983 808.1207 831.1914 860.9361 912.4879 915.5794 949.0428 968.1259 983.7753 989.6906 997.1618 1003.5025 1025.4529 1046.0549 1054.7737 1079.3046 1086.2653 1125.1626 1170.4933 1176.3231 1182.6190 1188.7087 1213.6853 1219.3866 1233.1115 1251.7400 1261.3717 1286.4496 1315.5520 1353.2620 1373.6641 1387.8550 1440.8714 1457.5106 1459.2121 1482.6590 1487.3729 1594.1900 1614.7633 1668.6505 2852.5748 2925.3282 2964.2399 2982.8385 3049.2681 3058.1643 3112.3912 3124.7127 3137.0385 3137.8410 3151.1288 3162.9992 3507.5951 6.1183 5.6878 4.1072 4.3923 3.2288 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