Gaussian 09 GINC-KIMIK2098 CBGUSER 000142839 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9818.inp" -scrdir="/scratch/" chk=000142839.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142839 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 16 16 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 7 10 10 16 11 16 6 7 17 18 8 19 20 21 22 23 24 25 10 11 12 13 14 26 15 27 15 28 29 1.421 1.362 1.2212 1.1766 1.4007 1.1784 1.526 1.5221 1.0972 1.0973 1.5203 1.0962 1.0963 1.0964 1.0963 1.0947 1.0947 1.0945 1.4847 1.3809 1.3818 1.3949 1.3949 1.086 1.3949 1.0871 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 6 7 7 17 5 5 5 8 8 19 1 1 1 5 5 21 6 6 6 23 23 24 10 10 11 1 1 2 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 12 12 2 9 9 9 13 13 14 26 26 15 27 27 15 28 28 14 29 29 116.0755 112.5989 111.6783 110.2964 110.2412 109.4155 109.2157 105.8184 111.5059 109.8886 109.8526 109.0348 109.2406 107.2152 108.8488 109.3812 109.4696 110.0258 110.003 109.0977 111.0085 110.9871 110.266 108.3081 108.08 108.0852 120.2007 117.8175 121.9818 125.9528 110.7886 123.2586 121.8947 119.0944 119.0109 118.9986 122.6755 118.3186 120.0073 120.7205 119.272 120.0039 120.0204 119.9753 119.9976 120.0064 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 3 3 16 16 4 4 1 1 -1 -2 180.0457 estimate D2E/DX2|estimate D2E/DX2 180.0599 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 10 10 10 7 7 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 11 11 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 21 22 2 9 9 13 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 4 13 4 13 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -179.9996 59.7568 -59.7306 -0.0025 -179.9418 -89.9909 90.0053 178.2322 57.2128 -60.513 -59.8696 179.111 61.3852 56.6267 -64.3927 177.8815 -179.3486 -59.5041 60.7126 58.2471 178.0916 -61.6917 -57.1522 62.6922 -177.091 -60.3352 60.1769 179.9172 61.1811 -178.3068 -58.5664 178.0545 -61.4334 58.307 149.9371 -30.0041 -30.05 150.0087 -0.0052 179.9985 179.9814 -0.0149 179.996 -1.0008 0.0092 179.0124 -179.9762 0.1713 0.0202 -179.8323 -0.0087 179.7637 -179.0556 0.7168 -0.0201 -179.9168 179.8345 -0.0622 0.0143 179.911 -179.7582 0.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6608 LenP2D= 21727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.57D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00416 0.00456 0.00498 0.00624 0.01286 0.01899 0.02132 0.02144 0.02156 0.02159 0.02163 0.02197 0.02239 0.02269 0.02391 0.03630 0.03711 0.03954 0.04900 0.04920 0.05226 0.05372 0.05573 0.05609 0.06043 0.08176 0.08322 0.09135 0.11146 0.12077 0.12192 0.13605 0.15501 0.15977 0.15992 0.15999 0.16004 0.16006 0.16018 0.18633 0.21099 0.21900 0.21969 0.22000 0.22212 0.23100 0.24461 0.25081 0.26022 0.26970 0.29458 0.30060 0.30479 0.31930 0.33981 0.34000 0.34080 0.34086 0.34108 0.34121 0.34273 0.34280 0.34315 0.35143 0.35258 0.35283 0.35309 0.37800 0.41346 0.42484 0.44498 0.45486 0.46244 0.46677 0.47099 0.50278 0.61261 0.85992 1.06561 1.11642 RFO step: Lambda=-1.47146008D-07. 1 2 0.00091763 0.00000041 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.82513 2.63431 2.38460 2.29049 2.62987 2.32457 2.92480 2.88775 2.09202 2.09212 2.91718 2.09528 2.09540 2.08982 2.08930 2.09028 2.09009 2.08816 2.81034 2.71591 2.68805 2.68644 2.65706 2.06521 2.65635 2.06694 2.67726 2.06834 2.06961 2.02263 2.55787 1.94713 1.91570 1.91526 1.90696 1.90897 1.86809 1.96011 1.91104 1.91094 1.91142 1.91059 1.85687 1.86921 1.88952 1.89286 1.96126 1.96226 1.88644 1.93808 1.93713 1.94244 1.87976 1.88186 1.88197 2.11790 2.09307 2.07221 2.12525 1.96166 2.19628 2.17482 2.02735 2.08101 2.12006 2.05771 2.10542 2.11038 2.05669 2.11611 2.08544 2.09656 2.10118 2.09727 2.08748 2.09844 3.34663 3.14314 -3.08353 1.08103 -0.96182 0.00287 -3.13832 -0.00412 3.13892 -3.12971 1.02610 -1.00344 -1.01340 -3.14078 1.11286 1.03493 -1.09245 -3.12200 -3.13526 -1.06251 1.07050 1.02654 3.09929 -1.05088 -1.01306 1.05969 -3.09048 -1.04329 1.04715 -3.13991 1.08388 -3.10887 -1.01275 3.11344 -1.07931 1.01681 -3.13081 0.01120 0.01304 -3.12814 0.00384 -3.13924 -3.13998 0.00012 3.13900 -0.00184 -0.00040 -3.14123 3.14061 -0.00097 0.00039 -3.14119 0.00017 -3.14116 3.14098 -0.00035 -0.00062 3.14105 3.14095 -0.00056 0.00034 -3.14133 -3.14151 0.00000 0.00005 0.00013 -0.00012 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 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 0.00011 -0.00009 -0.00001 -0.00001 -0.00008 0.00009 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00001 0.00000 0.00006 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00008 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00023 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00070 -0.00075 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00005 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00034 -0.00037 -0.00033 -0.00036 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00003 0.00005 0.00016 0.00040 -0.00015 0.00005 0.00003 -0.00012 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00006 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00020 0.00007 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00021 -0.00016 -0.00005 -0.00001 -0.00026 0.00027 0.00012 -0.00013 0.00001 0.00004 -0.00009 0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00015 0.00026 -0.00104 -0.00106 -0.00104 0.00017 0.00021 0.00086 0.00074 0.00020 0.00021 0.00024 0.00026 0.00026 0.00030 0.00024 0.00024 0.00028 0.00065 0.00067 0.00069 0.00065 0.00067 0.00069 0.00061 0.00063 0.00065 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00035 0.00038 0.00050 0.00053 0.00019 0.00032 0.00004 0.00017 -0.00019 -0.00023 -0.00004 -0.00009 -0.00002 0.00006 -0.00014 -0.00006 -0.00012 0.00000 -0.00008 0.00005 -0.00002 0.00000 -0.00011 -0.00009 0.00015 0.00013 0.00003 0.00001 0.00021 0.00043 -0.00016 0.00005 0.00009 -0.00012 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00005 -0.00006 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00026 0.00000 -0.00001 -0.00003 -0.00003 0.00007 -0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00006 0.00003 0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00020 -0.00018 -0.00002 0.00001 -0.00027 0.00027 0.00013 -0.00011 -0.00002 0.00004 -0.00009 0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00019 0.00050 -0.00104 -0.00105 -0.00105 0.00016 0.00017 0.00016 -0.00001 0.00016 0.00017 0.00020 0.00022 0.00023 0.00026 0.00020 0.00021 0.00024 0.00068 0.00067 0.00075 0.00068 0.00066 0.00075 0.00063 0.00062 0.00070 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00017 0.00017 0.00017 0.00034 0.00001 0.00018 -0.00022 -0.00026 -0.00006 -0.00010 0.00002 0.00006 -0.00014 -0.00009 -0.00010 -0.00002 -0.00006 0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00014 0.00014 0.00006 0.00005 2.82533 2.63474 2.38444 2.29053 2.62997 2.32444 2.92484 2.88775 2.09202 2.09212 2.91718 2.09528 2.09540 2.08981 2.08929 2.09029 2.09010 2.08816 2.81033 2.71597 2.68800 2.68638 2.65707 2.06522 2.65636 2.06696 2.67725 2.06834 2.06960 2.02237 2.55787 1.94712 1.91567 1.91524 1.90703 1.90896 1.86810 1.96012 1.91098 1.91093 1.91143 1.91063 1.85688 1.86917 1.88951 1.89281 1.96129 1.96230 1.88646 1.93808 1.93715 1.94246 1.87975 1.88185 1.88196 2.11810 2.09289 2.07219 2.12525 1.96139 2.19654 2.17496 2.02724 2.08099 2.12010 2.05762 2.10547 2.11043 2.05668 2.11608 2.08542 2.09658 2.10118 2.09724 2.08749 2.09846 3.34645 3.14364 -3.08457 1.07997 -0.96287 0.00303 -3.13816 -0.00396 3.13891 -3.12955 1.02627 -1.00325 -1.01318 -3.14054 1.11312 1.03512 -1.09224 -3.12176 -3.13458 -1.06185 1.07125 1.02722 3.09995 -1.05013 -1.01242 1.06031 -3.08978 -1.04326 1.04717 -3.13988 1.08385 -3.10891 -1.01277 3.11345 -1.07931 1.01683 -3.13081 0.01120 0.01320 -3.12797 0.00401 -3.13890 -3.13998 0.00030 3.13878 -0.00209 -0.00046 -3.14133 3.14063 -0.00090 0.00024 -3.14129 0.00007 -3.14118 3.14092 -0.00033 -0.00064 3.14103 3.14089 -0.00062 0.00048 -3.14120 -3.14145 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000026 0.003238 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 7 10 10 16 11 16 6 7 17 18 8 19 20 21 22 23 24 25 10 11 12 13 14 26 15 27 15 28 29 1.495 1.394 1.2619 1.2121 1.3917 1.2301 1.5477 1.5281 1.1071 1.1071 1.5437 1.1088 1.1088 1.1059 1.1056 1.1061 1.106 1.105 1.4872 1.4372 1.4225 1.4216 1.4061 1.0929 1.4057 1.0938 1.4167 1.0945 1.0952 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 7 11 6 6 6 7 7 17 5 5 5 8 8 19 1 1 1 5 5 21 6 6 6 23 23 24 10 10 11 1 1 2 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 12 12 2 9 9 9 13 13 14 26 26 15 27 27 15 28 28 14 29 29 115.8881 146.5552 111.5625 109.7616 109.7365 109.2606 109.3762 107.0337 112.306 109.4945 109.489 109.5161 109.469 106.3908 107.0977 108.2616 108.453 112.372 112.4294 108.0851 111.044 110.9895 111.2938 107.7026 107.8225 107.8289 121.3468 119.924 118.729 121.7676 112.395 125.8374 124.6082 116.1586 119.2331 121.4706 117.898 120.6314 120.9157 117.8399 121.2444 119.487 120.1243 120.3887 120.1646 119.6038 120.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 A48 3 16 4 1 -1 191.7479 -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 10 10 10 7 7 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 11 11 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 26 26 11 11 27 27 12 12 28 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 21 22 2 9 9 13 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 4 13 4 13 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -176.6734 61.9383 -55.1085 0.1645 -179.8127 -0.2359 179.8471 -179.3189 58.7914 -57.4931 -58.0635 -179.9532 63.7624 59.2969 -62.5928 -178.8773 -179.6371 -60.8775 61.3353 58.8166 177.5762 -60.211 -58.0439 60.7156 -177.0715 -59.7759 59.9974 -179.9035 62.1015 -178.1251 -58.0261 178.3868 -61.8398 58.2592 -179.3824 0.6415 0.7469 -179.2292 0.22 -179.8654 -179.9078 0.0069 179.8512 -0.1051 -0.0229 -179.9792 179.9439 -0.0553 0.0222 -179.977 0.0099 -179.9753 179.965 -0.0202 -0.0357 179.9689 179.9635 -0.0319 0.0196 -179.9851 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302058 0.000000 4.863065 3.981033 0.000000 4.113385 2.732297 2.354996 0.000000 2.394480 4.214684 6.677525 6.375199 0.000000 3.756274 5.154166 7.675317 7.516396 1.525998 0.000000 1.421022 2.718881 5.560592 5.049823 1.522069 2.522168 0.000000 4.912234 6.575649 8.863222 8.820951 2.518099 1.520264 3.872912 0.000000 2.344063 2.384178 3.914082 2.431638 4.722723 6.097119 3.662913 7.234935 0.000000 1.361986 1.221218 4.047320 2.869347 3.661028 4.877332 2.361304 6.157412 1.484671 0.000000 3.572960 2.910898 3.169726 1.400736 5.946676 7.263371 4.787802 8.450841 1.380883 2.484687 0.000000 2.692221 3.540288 5.062058 3.703273 4.789213 6.270641 4.088972 7.202022 1.381754 2.455228 2.416044 0.000000 4.690997 4.283393 3.888775 2.409950 7.033050 8.429734 6.008537 9.519899 2.391820 3.758803 1.394876 2.789621 0.000000 4.060573 4.733709 5.540614 4.190400 6.085934 7.591182 5.468089 8.431043 2.392418 3.739458 2.789783 1.394877 2.415832 0.000000 4.885345 5.031434 5.044567 3.688759 7.092337 8.572905 6.292135 9.511076 2.762170 4.246631 2.416096 2.415898 1.394889 1.394708 0.000000 4.347044 3.205162 1.176631 1.178365 6.420749 7.504201 5.179057 8.762998 3.038144 3.304716 2.149224 4.275772 3.013215 4.768807 4.259174 0.000000 2.630194 4.618069 7.308199 6.741643 1.097235 2.166610 2.151960 2.769343 4.792908 3.922566 6.120770 4.575557 7.090783 5.809715 6.958703 6.931087 0.000000 2.618597 4.612493 6.406237 6.407409 1.097348 2.165997 2.149489 2.743122 4.778878 3.912806 5.933972 4.787073 6.929928 5.977366 6.948495 6.297214 1.750576 0.000000 4.049680 5.138932 7.314754 7.419959 2.160658 1.096191 2.746156 2.144731 6.318301 5.023465 7.351105 6.689725 8.579819 8.020457 8.874521 7.272549 3.072330 2.529246 0.000000 4.072574 5.176725 8.145678 7.739222 2.160253 1.096261 2.771687 2.147419 6.346143 5.054503 7.524088 6.547396 8.727560 7.901160 8.892608 7.857208 2.509826 3.071485 1.764864 0.000000 2.062887 2.692388 5.030094 4.891538 2.159115 2.765335 1.096416 4.165740 4.003747 2.640646 4.902470 4.688378 6.197256 6.029345 6.675711 4.819358 3.062801 2.501437 2.534705 3.122937 0.000000 2.063922 2.693151 6.149656 5.319028 2.158762 2.774597 1.096332 4.190354 4.005699 2.641771 5.117520 4.451489 6.365374 5.843444 6.670592 5.627577 2.497389 3.060556 3.097232 2.572570 1.786235 0.000000 5.060439 6.858840 8.676540 8.869298 2.781238 2.168570 4.183980 1.094654 7.309164 6.340738 8.475558 7.246968 9.482145 8.402136 9.449352 8.693580 3.134795 2.553545 2.500213 3.066038 4.364341 4.739761 0.000000 5.078645 6.888621 9.392235 9.140369 2.779705 2.168375 4.201303 1.094750 7.333259 6.365936 8.627035 7.114102 9.616565 8.286444 9.465593 9.191724 2.580047 3.092132 3.064034 2.504713 4.733236 4.414046 1.774719 0.000000 5.838977 7.307496 9.626491 9.643395 3.468621 2.159159 4.674787 1.094541 8.180394 7.018673 9.367991 8.220727 10.487872 9.477247 10.536796 9.562394 3.770223 3.751734 2.472233 2.473747 4.840066 4.864386 1.771994 1.772130 0.000000 2.424856 3.832031 5.847187 4.599025 4.131012 5.612664 3.691530 6.428163 2.169975 2.690696 3.411080 1.085967 3.875168 2.135921 3.388308 5.126665 3.728232 4.195711 6.174303 5.867933 4.484098 4.024856 6.520260 6.227870 7.461108 0.000000 5.660111 4.992055 3.917126 2.647207 8.006726 9.368516 6.925925 10.491280 3.384216 4.644030 2.162589 3.876669 1.087114 3.396046 2.147194 3.128988 8.123733 7.880941 9.445934 9.669150 7.010294 7.273382 10.431357 10.635008 11.440409 4.962078 0.000000 4.706889 5.660487 6.554746 5.276517 6.474282 7.984317 6.069206 8.671014 3.379403 4.608243 3.875914 2.154375 3.399957 1.086136 2.153744 5.832238 6.043957 6.337408 8.518496 8.301386 6.735872 6.438569 8.622933 8.405524 9.739370 2.453513 4.290739 0.000000 5.939139 6.100259 5.797931 4.562005 8.092950 9.589709 7.352961 10.470793 3.848352 5.332791 3.400425 3.400186 2.154277 2.154003 1.086183 5.082025 7.913013 7.904126 9.910387 9.925748 7.744034 7.737197 10.372346 10.386070 11.513312 4.280666 2.469650 2.480397 0.000000 0.8987770 0.2551559 0.2164133 -10.03087 -9.97531 -9.95119 -9.93045 -9.92328 -9.92107 -9.92072 -9.91635 -9.89694 -9.89627 -9.88272 -1.05061 -1.03917 -0.95955 -0.94507 -0.81160 -0.74395 -0.72032 -0.70849 -0.67720 -0.61622 -0.59006 -0.58186 -0.53788 -0.53165 -0.50901 -0.47841 -0.46219 -0.45205 -0.44837 -0.43498 -0.42942 -0.42144 -0.41495 -0.41016 -0.40116 -0.38630 -0.37743 -0.36305 -0.35195 -0.34230 -0.33416 -0.32431 -0.31915 -0.30584 -0.30249 -0.29506 -0.29038 -0.26900 -0.26078 -0.25058 -0.23256 -0.22637 -0.08100 -0.05169 -0.03794 -0.00637 0.02046 0.05967 0.06787 0.08211 0.08827 0.09899 0.10299 0.12003 0.12532 0.13478 0.14176 0.14803 0.15075 0.15921 0.17534 0.17683 0.18811 0.19155 0.19843 0.20351 0.20791 0.21365 0.22914 0.23272 0.23733 0.24552 0.25528 0.26545 0.26757 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4.980943 2.449112 6.276220 1.487168 0.000000 3.739240 2.980681 3.718871 1.391669 6.169165 7.507690 4.993009 8.736049 1.437195 2.549701 0.000000 2.728493 3.702165 5.776222 3.768454 4.862296 6.385588 4.222662 7.305179 1.422454 2.519050 2.460529 0.000000 4.857760 4.396907 4.813233 2.387903 7.264458 8.683987 6.227057 9.813149 2.466183 3.839654 1.421602 2.815190 0.000000 4.133493 4.909812 6.525533 4.236555 6.194398 7.732838 5.626698 8.564549 2.467519 3.819873 2.847967 1.406053 2.446325 0.000000 5.017441 5.185163 6.114658 3.691939 7.278989 8.784654 6.492282 9.741862 2.846090 4.333062 2.459730 2.438278 1.405682 1.416745 0.000000 4.597409 2.537701 1.212073 1.230107 6.733964 7.717795 5.258180 9.167685 3.273542 3.221734 2.511331 4.663193 3.617848 5.334675 4.904174 0.000000 2.651361 4.592060 7.554448 6.895302 1.107051 2.186251 2.162597 2.800147 4.863074 3.954802 6.237414 4.740035 7.235150 5.995885 7.137658 7.013619 0.000000 2.646679 4.645340 7.640937 6.954629 1.107101 2.185964 2.164123 2.809533 4.880348 3.984424 6.273543 4.719719 7.260277 5.972779 7.137903 7.087802 1.780249 0.000000 4.138218 5.216223 7.870947 7.963798 2.184088 1.108774 2.778508 2.180828 6.462192 5.159679 7.685625 6.745877 8.909270 8.109394 9.096366 7.699224 3.099897 2.535182 0.000000 4.135690 5.156449 7.772304 7.901564 2.184066 1.108840 2.768139 2.180268 6.442983 5.128277 7.648437 6.757692 8.882699 8.124981 9.092776 7.618229 2.543295 3.099654 1.775607 0.000000 2.119933 2.711160 5.457128 5.390499 2.201045 2.832771 1.105882 4.271804 4.096294 2.727626 5.187364 4.695026 6.469779 6.078666 6.845875 5.163412 3.103105 2.541101 2.613068 3.149573 0.000000 2.122202 2.618623 5.335826 5.310980 2.201548 2.837142 1.105611 4.267957 4.071023 2.681071 5.139408 4.709726 6.436608 6.095278 6.839827 5.059982 2.536793 3.104326 3.171886 2.606926 1.790100 0.000000 5.152526 6.955351 9.875964 9.471763 2.832038 2.198374 4.251567 1.106130 7.466556 6.480178 8.859555 7.258384 9.859936 8.452596 9.685573 9.478035 3.158626 2.622122 2.547637 3.107194 4.497064 4.832501 0.000000 5.151272 6.909947 9.796093 9.419257 2.832906 2.197608 4.244660 1.106030 7.450768 6.455398 8.827794 7.271155 9.836866 8.469658 9.683842 9.411499 2.612958 3.175813 3.106957 2.544383 4.829873 4.479131 1.786294 0.000000 5.945826 7.382866 10.121978 10.088322 3.531593 2.200679 4.737997 1.105007 8.338219 7.159950 9.665616 8.350314 10.793782 9.632581 10.782710 9.907117 3.817386 3.823245 2.524625 2.525401 4.960537 4.959566 1.786832 1.786824 0.000000 2.315211 3.956821 6.435526 4.656441 4.061034 5.607540 3.720331 6.389895 2.161587 2.695111 3.441550 1.092861 3.907938 2.176508 3.435316 5.407603 3.879395 3.826675 6.037489 6.070743 4.297763 4.339038 6.288981 6.323192 7.461101 0.000000 5.834097 5.061323 4.821951 2.561493 8.259242 9.640301 7.142667 10.819678 3.445826 4.707330 2.160926 3.908778 1.093777 3.445937 2.183407 3.718595 8.252775 8.288219 9.827186 9.790239 7.323561 7.278795 10.892227 10.859602 11.778178 5.001412 0.000000 4.751561 5.853128 7.612093 5.330810 6.540526 8.086841 6.207949 8.745742 3.456051 4.690876 3.942482 2.172483 3.439240 1.094517 2.184942 6.425342 6.253346 6.208611 8.521441 8.554845 6.715727 6.750721 8.544916 8.580916 9.839400 2.512202 4.355256 0.000000 6.081856 6.263051 6.980171 4.554642 8.294973 9.815470 7.565008 10.717806 3.941266 5.428251 3.447283 3.433166 2.167117 2.183818 1.095190 5.784245 8.112378 8.108718 10.142313 10.142519 7.922879 7.920625 10.622654 10.624696 11.774226 4.346165 2.514095 2.521847 0.000000 0.7910097 0.2530623 0.1927048 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6517 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.14D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.151916237710 -744.118619926318 0.033296311392 -744.386092810751 -0.267472884433 -744.338389960754 0.047702849997 -744.488074647294 -0.149684686540 -744.509185052101 -0.021110404807 -744.510254056107 -0.001069004006 -744.510949237919 -0.000695181812 -744.510977082879 -0.000027844960 -744.510979981994 -0.000002899115 -744.511052436521 -0.000072454528 -744.511052490633 -0.000000054112 -744.511052611611 -0.000000120978 -744.511052630079 -0.000000018468 -744.511052652066 -0.000000021987 -744.511052652770 -0.000000000704 -744.511052652888 -0.000000000118 -744.511052652889 0.000000000000 -744.511052652920 -0.000000000032 -744.511052653 19 7.423898703968e+02 -3.795991075531e+03 1.280073254832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64081085e-01 -1.33357454e+00 3.89401181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006989556 -0.019984117 0.013710554 0.012018345 0.041020825 -0.029448393 0.007006673 0.043075467 0.048852003 -0.017033941 -0.048134470 -0.082473065 -0.006410560 -0.001040009 0.000533133 -0.001481948 -0.000965497 0.000555285 0.031337810 0.008807415 -0.003135581 0.005585733 0.000430036 0.000264447 0.037519467 0.008843535 -0.005414041 -0.027288583 -0.025437520 0.014134899 -0.021382623 -0.028986090 -0.018054380 -0.004652681 -0.027105580 0.006596325 -0.014822550 -0.001304643 0.002217659 0.002660591 -0.014486513 0.001604143 -0.007974919 -0.004324425 0.003251133 0.006006575 0.060548474 0.051253544 0.000848123 -0.006350659 -0.003074803 -0.000867790 0.001292887 0.006724249 -0.001085781 0.007980000 0.000629277 0.000779474 0.001205611 -0.007854528 -0.000365248 0.007692433 -0.001115097 0.000641182 0.003386811 -0.007417902 -0.000498372 -0.000503965 0.007132819 0.001145791 -0.007070513 -0.000936212 0.007347046 0.001516353 0.000116905 0.006339792 0.003757150 -0.000314700 -0.003528982 0.004763318 -0.001075861 0.000450616 -0.006074564 0.001040303 -0.005303684 -0.002551750 0.001697885 0.082473065 0.018954295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.565755598951 -744.565777146742 -0.000021547792 -744.565776840930 0.000000305812 -744.565777252812 -0.000000411882 -744.565777313567 -0.000000060755 -744.565777321815 -0.000000008249 -744.565777322636 -0.000000000821 -744.565777322720 -0.000000000084 -744.565777322712 0.000000000008 -744.565777323 9 7.409287870701e+02 -3.743972089349e+03 1.255142678331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85928 0.94893 0.90293 0.97463 1.18828 1.25500 0.16795 0.39627 0.46082 1.13252 0.85915 0.97261 0.87360 1.30441 1.04458 1.02768 0.45610 0.20534 0.38443 1.13262 0.85902 0.99370 0.83399 1.15602 1.04561 1.15436 0.36961 0.20358 0.38461 1.15915 0.83108 0.83860 0.58103 1.09813 0.95539 1.04813 0.34316 -0.19549 0.33003 1.17428 0.81423 0.72579 0.61263 0.85430 0.88231 0.93128 0.04598 0.12908 0.20025 1.17430 0.81432 0.72387 0.60867 0.84735 0.88339 0.92162 0.05189 0.13562 0.18346 1.17445 0.81413 0.74949 0.61936 0.72776 0.86885 0.97669 0.01142 0.09925 0.21455 1.17426 0.81437 0.72496 0.68597 0.88659 0.89585 0.91877 0.17023 0.18954 0.22632 1.17429 0.81387 0.74803 0.48062 0.88299 0.91025 0.82882 -0.08292 -0.10903 0.22593 1.17458 0.81383 0.80250 0.22689 0.85033 0.86383 0.74239 0.06035 0.08114 0.16831 1.17439 0.81399 0.76414 0.37465 0.94586 0.81863 0.80613 -0.07890 0.02554 0.19136 1.17440 0.81398 0.75602 0.57163 0.96426 0.90110 0.73877 0.13311 0.04272 0.21730 1.17437 0.81405 0.75456 0.54871 0.93076 0.91361 0.77396 0.16422 0.04807 0.23145 1.17439 0.81415 0.75334 0.53242 0.90806 0.93581 0.76878 -0.04004 0.15492 0.24135 1.17444 0.81414 0.75965 0.52389 0.93550 0.91974 0.74212 0.06333 0.04217 0.22538 1.17449 0.81434 0.78784 0.31754 0.76926 0.93269 0.80670 0.16251 0.09176 0.13758 0.51175 0.28012 0.51183 0.28000 0.51350 0.28778 0.51342 0.28797 0.51260 0.26030 0.51197 0.25874 0.51061 0.27766 0.51065 0.27729 0.51098 0.26861 0.51119 0.21232 0.51185 0.22846 0.51477 0.24868 0.51491 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.286472 -0.260414 -0.133118 0.010785 -0.370129 -0.344489 -0.255951 -0.686859 0.127167 0.215845 0.164210 -0.313290 -0.353756 -0.243187 -0.200372 0.005283 0.208122 0.208173 0.198722 0.198606 0.227096 0.229292 0.211730 0.212058 0.220412 0.276488 0.259680 0.236551 0.237814 0.00000 6.29220218e-01 -1.70882419e+00 3.67677462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5993 -4.3434 0.9345 4.7219 -76.8515 -101.1658 -94.4753 9.6105 -1.1284 1.5589 13.9794 -10.3349 -3.6444 9.6105 -1.1284 1.5589 -46.8737 -76.7606 -10.9293 -11.0270 -16.9871 0.7799 -6.4888 4.6383 16.6558 -0.1941 -5198.9431 -1699.2422 -187.2413 133.5754 -94.2885 143.8839 167.9447 -77.7768 151.2931 -1168.3632 -966.9881 -305.8773 48.0131 -63.0476 -9.5948 0 -744.5657773 7.158E-9 3.855E-5 10.393331,-7.6837736,-2.7095574,7.1451848,-0.8389275,1.1589854 C01 [X(C12H13N1O3)] 0.6292202 -1.7088242 0.3676775 @ 0.000059151 -0.000146758 0.000011969 0.000046315 -0.000115420 0.000028210 -0.000006481 0.000003757 -0.000009500 -0.000071973 0.000027580 0.000007001 -0.000011256 -0.000006670 0.000001047 0.000012960 -0.000001125 -0.000001572 0.000037951 0.000050152 0.000006845 -0.000003412 -0.000000216 -0.000005386 0.000022135 -0.000028017 0.000009905 -0.000126586 0.000219741 -0.000030287 0.000018201 -0.000059030 -0.000018490 0.000005607 0.000034669 -0.000002585 0.000010968 0.000052499 0.000004428 -0.000008077 -0.000008006 -0.000006575 -0.000001213 -0.000010335 0.000003595 0.000013441 0.000009890 0.000035791 0.000005963 -0.000000933 -0.000003811 -0.000001861 -0.000004067 -0.000004776 -0.000001716 -0.000006269 0.000000237 -0.000001860 0.000000989 -0.000000163 0.000001584 0.000003273 -0.000003228 -0.000002696 -0.000008584 -0.000001193 0.000000693 -0.000005855 -0.000006245 0.000000003 -0.000003619 -0.000005532 -0.000000100 -0.000005003 -0.000004025 0.000008610 0.000000501 -0.000004015 -0.000005039 -0.000000288 0.000001668 -0.000001751 0.000000677 -0.000003465 0.000000440 0.000006468 0.000000154 206.1332999999999 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000142839 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4971.inp" -scrdir="/scratch/" chk=000142839-Freq.chk nprocshared=8 mem=21GB #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 000142839 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 16 16 16 14 12 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 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 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 0 2 0 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 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| 0.000230 0.000055 0.091198 0.031413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.3348220973 186 436 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321174 0.000000 5.302277 3.024312 0.000000 4.379216 2.822905 2.429357 0.000000 2.431770 4.220047 7.195073 6.719434 0.000000 3.828972 5.187669 7.980554 7.890819 1.547736 0.000000 1.494993 2.724728 5.673615 5.353985 1.528131 2.543448 0.000000 4.998950 6.631682 9.488270 9.250489 2.567529 1.543704 3.922133 0.000000 2.394713 2.449793 4.360938 2.504842 4.814658 6.218424 3.771981 7.374934 0.000000 1.394019 1.261878 4.012395 3.003852 3.725711 4.980944 2.449111 6.276220 1.487169 0.000000 3.739240 2.980681 3.718870 1.391668 6.169165 7.507690 4.993008 8.736049 1.437195 2.549701 0.000000 2.728494 3.702164 5.776222 3.768453 4.862296 6.385588 4.222661 7.305180 1.422453 2.519050 2.460529 0.000000 4.857761 4.396908 4.813233 2.387904 7.264459 8.683987 6.227057 9.813150 2.466183 3.839654 1.421604 2.815190 0.000000 4.133493 4.909812 6.525533 4.236556 6.194397 7.732838 5.626697 8.564549 2.467519 3.819873 2.847967 1.406053 2.446325 0.000000 5.017441 5.185163 6.114658 3.691939 7.278990 8.784655 6.492282 9.741863 2.846090 4.333062 2.459731 2.438278 1.405682 1.416746 0.000000 4.597410 2.537702 1.212073 1.230107 6.733965 7.717796 5.258180 9.167686 3.273543 3.221735 2.511331 4.663193 3.617849 5.334675 4.904175 0.000000 2.651361 4.592060 7.554448 6.895302 1.107051 2.186251 2.162597 2.800147 4.863074 3.954802 6.237414 4.740036 7.235150 5.995885 7.137659 7.013620 0.000000 2.646679 4.645340 7.640937 6.954628 1.107101 2.185965 2.164123 2.809534 4.880348 3.984424 6.273542 4.719719 7.260277 5.972778 7.137904 7.087803 1.780249 0.000000 4.138218 5.216223 7.870948 7.963798 2.184088 1.108774 2.778509 2.180829 6.462192 5.159679 7.685625 6.745878 8.909270 8.109394 9.096367 7.699224 3.099897 2.535182 0.000000 4.135690 5.156449 7.772303 7.901563 2.184066 1.108840 2.768139 2.180268 6.442983 5.128276 7.648436 6.757692 8.882699 8.124980 9.092776 7.618229 2.543295 3.099654 1.775607 0.000000 2.119932 2.711159 5.457128 5.390498 2.201046 2.832772 1.105883 4.271804 4.096293 2.727625 5.187363 4.695025 6.469779 6.078665 6.845875 5.163412 3.103105 2.541101 2.613068 3.149573 0.000000 2.122202 2.618623 5.335827 5.310980 2.201548 2.837143 1.105611 4.267957 4.071023 2.681071 5.139408 4.709726 6.436608 6.095277 6.839827 5.059982 2.536792 3.104326 3.171886 2.606926 1.790101 0.000000 5.152525 6.955350 9.875964 9.471763 2.832038 2.198374 4.251567 1.106130 7.466556 6.480178 8.859555 7.258384 9.859936 8.452596 9.685573 9.478036 3.158626 2.622122 2.547637 3.107194 4.497064 4.832501 0.000000 5.151272 6.909947 9.796094 9.419256 2.832905 2.197608 4.244660 1.106030 7.450768 6.455397 8.827794 7.271155 9.836866 8.469657 9.683842 9.411500 2.612958 3.175813 3.106957 2.544384 4.829873 4.479130 1.786294 0.000000 5.945826 7.382866 10.121979 10.088322 3.531593 2.200679 4.737998 1.105006 8.338220 7.159950 9.665616 8.350315 10.793782 9.632581 10.782711 9.907118 3.817386 3.823245 2.524625 2.525402 4.960538 4.959567 1.786832 1.786824 0.000000 2.315212 3.956821 6.435527 4.656441 4.061035 5.607541 3.720331 6.389895 2.161587 2.695111 3.441550 1.092861 3.907939 2.176508 3.435316 5.407604 3.879396 3.826675 6.037489 6.070743 4.297763 4.339038 6.288980 6.323192 7.461102 0.000000 5.834097 5.061322 4.821950 2.561493 8.259242 9.640301 7.142666 10.819678 3.445826 4.707330 2.160926 3.908778 1.093777 3.445938 2.183407 3.718595 8.252775 8.288218 9.827186 9.790239 7.323560 7.278794 10.892227 10.859601 11.778178 5.001412 0.000000 4.751561 5.853128 7.612093 5.330810 6.540526 8.086842 6.207948 8.745743 3.456050 4.690876 3.942483 2.172483 3.439240 1.094517 2.184942 6.425343 6.253346 6.208611 8.521441 8.554844 6.715727 6.750721 8.544915 8.580916 9.839400 2.512201 4.355256 0.000000 6.081856 6.263051 6.980171 4.554643 8.294974 9.815470 7.565008 10.717807 3.941266 5.428251 3.447284 3.433166 2.167116 2.183819 1.095189 5.784246 8.112378 8.108718 10.142313 10.142519 7.922879 7.920625 10.622654 10.624696 11.774227 4.346165 2.514095 2.521847 0.000000 C12H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:8,6,5,14,15,12,13,7,16,9,11,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,13.2,14.1,15.1/rA:29OO1O1N2CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;;s1s2s9;s4s9;s9;s11;s12;s13s14;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7910096 0.2530622 0.1927048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6517 LenP2D= 21352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.14D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.229244246063 -744.122753961631 0.106490284433 -744.355317710932 -0.232563749301 -744.239459314921 0.115858396011 -744.542294412552 -0.302835097631 -744.560162508679 -0.017868096126 -744.565111710166 -0.004949201488 -744.565739914366 -0.000628204200 -744.565813411341 -0.000073496975 -744.565818877131 -0.000005465790 -744.565793129939 0.000025747192 -744.565792692784 0.000000437155 -744.565793345103 -0.000000652319 -744.565793344856 0.000000000246 -744.565793384554 -0.000000039698 -744.565793388601 -0.000000004047 -744.565793388733 -0.000000000132 -744.565793388733 0.000000000000 -744.565793388743 -0.000000000010 -744.565793389 19 7.409287106600e+02 -3.743971805905e+03 1.255142479759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626952. IVT= 125308 IEndB= 125308 NGot= 2818572288 MDV= 2667214845 LenX= 2667214845 LenY= 2667179808 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 5.15D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 2.50D+02 3.33D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 1.41D+00 1.44D-01. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 1.07D-03 3.63D-03. 59 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 1.94D-07 4.47D-05. 14 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 1.49D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.61D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.972 -7.960 194.155 1.073 0.084 74.951 297.328 -19.366 445.259 3.028 0.543 117.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046S 2017-07-17T17:17:53.000+02:00 -18.81167 -18.81019 -18.76834 -14.03798 -10.03945 -10.03876 -9.98769 -9.95845 -9.94407 -9.93032 -9.92776 -9.92498 -9.92367 -9.90429 -9.90382 -9.88947 -1.01524 -1.01009 -0.93614 -0.89198 -0.79922 -0.73720 -0.71508 -0.71144 -0.67004 -0.62191 -0.59153 -0.57715 -0.53721 -0.53065 -0.50356 -0.47678 -0.44810 -0.43677 -0.43288 -0.42614 -0.41798 -0.41746 -0.40508 -0.40265 -0.38770 -0.37567 -0.37506 -0.36139 -0.34748 -0.34631 -0.33369 -0.32338 -0.31722 -0.30264 -0.30058 -0.29344 -0.29135 -0.26378 -0.26274 -0.24841 -0.23276 -0.21856 -0.09843 -0.06263 -0.01814 -0.00906 0.02466 0.04238 0.06296 0.08061 0.08363 0.10419 0.10854 0.11701 0.12230 0.12715 0.13828 0.13935 0.14445 0.15377 0.16933 0.17089 0.17650 0.18120 0.18880 0.19565 0.19921 0.20890 0.22179 0.22438 0.23242 0.24820 0.25795 0.25845 0.26098 0.26850 0.27290 0.27389 0.27618 0.29589 0.29816 0.30233 0.30879 0.32470 0.32773 0.33121 0.33517 0.34525 0.34824 0.35822 0.36444 0.36667 0.39676 0.39771 0.40008 0.40187 0.40733 0.42133 0.43235 0.45911 0.47007 0.47501 0.48627 0.50097 0.51490 0.52190 0.54258 0.58288 0.59851 0.60663 0.61161 0.62458 0.63213 0.66768 0.69941 0.72071 0.72626 0.79308 0.79959 0.81477 0.83912 0.84410 0.84900 0.85927 0.86973 0.87725 0.91579 0.93285 0.94406 0.96012 0.97162 0.97811 0.99838 1.01598 1.03850 1.05235 1.05890 1.07821 1.09222 1.11390 1.11705 1.12257 1.13690 1.17274 1.21099 1.23281 1.23643 1.31372 1.35283 1.42489 1.46263 1.62086 1.69324 1.76283 22.25831 22.39486 22.47725 22.48590 22.55906 22.56426 22.57206 22.62825 22.65130 22.65601 22.66812 22.75542 31.49353 41.46932 41.51219 41.55501 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.286492 -0.260417 -0.133106 0.010915 -0.370208 -0.344528 -0.255950 -0.686825 0.127370 0.215881 0.163855 -0.313175 -0.353733 -0.243212 -0.200393 0.005227 0.208152 0.208194 0.198739 0.198616 0.227104 0.229277 0.211723 0.212055 0.220407 0.276447 0.259695 0.236564 0.237817 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 15 16 O O O N C C C C C C C C C C C C -0.286492 -0.260417 -0.133106 0.010915 0.046137 0.052827 0.200431 -0.042640 0.127370 0.215881 0.163855 -0.036727 -0.094038 -0.006647 0.037424 0.005227 0.00000 -6.77200460e-01 -1.72988448e+00 -4.93389649e-03 1.87971933e+02 -7.96031904e+00 1.94155144e+02 1.07306042e+00 8.35713586e-02 7.49508329e+01 -6.5040 -0.0002 0.0005 0.0006 3.5039 6.3696 23.6561 49.5033 56.3596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5426 49.4963 56.3317 57.8734 75.5160 95.2161 110.6668 124.7726 177.3767 184.2482 224.3334 231.3842 270.4652 290.5797 357.0143 413.0959 418.3625 436.0165 457.3550 508.2775 509.8742 523.1224 551.2038 650.5820 676.4804 737.3533 740.6630 761.8082 782.4759 797.0048 809.4506 890.8809 897.4365 915.5771 931.5969 975.4485 999.6854 1034.6999 1037.7693 1044.3442 1081.7361 1098.4186 1124.4889 1141.1360 1147.6022 1175.2340 1212.6748 1238.0022 1268.0410 1271.3675 1275.6494 1288.0680 1344.7487 1368.2871 1377.1675 1391.8278 1409.6161 1453.0257 1469.1562 1472.8077 1477.9685 1480.7217 1491.0003 1512.4291 1560.6326 1587.8068 1621.1954 2273.1451 2971.2526 2976.8176 2990.9782 3004.2452 3014.6523 3045.5983 3071.3627 3078.0461 3080.2379 3140.7737 3158.3617 3174.4298 3185.0479 3.7495 5.0549 1.9831 5.5736 5.4321 7.3251 2.3450 3.2356 3.9754 3.9954 5.3630 1.1574 5.5957 6.0085 8.4892 3.4053 7.4929 3.5438 6.5522 8.7741 11.6085 3.6842 7.4066 6.7351 4.5294 6.8313 1.0702 2.9903 1.5541 1.1589 7.3467 1.4384 2.9699 2.9385 1.1655 1.3716 1.3372 3.8778 2.7646 4.6688 2.2494 3.7868 2.6461 1.7109 1.4845 1.0650 1.3443 3.2538 1.3995 1.1642 1.4163 1.0822 1.4577 3.0595 2.4042 1.2234 2.2991 2.7531 1.0815 1.0664 1.0421 1.0646 1.0921 6.3585 6.8622 8.5509 7.5784 12.7125 1.0587 1.0367 1.0597 1.0567 1.1003 1.1036 1.1031 1.0995 1.1060 1.0866 1.0915 1.0961 1.0978 0.0012 0.0073 0.0037 0.0110 0.0183 0.0391 0.0169 0.0297 0.0737 0.0799 0.1590 0.0365 0.2412 0.2989 0.6375 0.3424 0.7727 0.3969 0.8075 1.3355 1.7781 0.5940 1.3259 1.6796 1.2213 2.1883 0.3459 1.0225 0.5606 0.4337 2.8361 0.6726 1.4093 1.4513 0.5959 0.7689 0.7874 2.4460 1.7542 3.0002 1.5508 2.6919 1.9713 1.3127 1.1519 0.8667 1.1648 2.9382 1.3258 1.1088 1.3579 1.0578 1.5531 3.3748 2.6865 1.3963 2.6916 3.4247 1.3754 1.3628 1.3412 1.3753 1.4304 8.5695 9.8472 12.7015 11.7354 38.7022 5.5067 5.4124 5.5856 5.6194 5.8919 6.0311 6.1312 6.1373 6.1825 6.3153 6.4151 6.5075 6.5615 0.0099 0.4502 0.1882 1.1423 0.1643 2.4926 0.0251 1.7664 1.0004 2.3916 6.7982 0.1756 0.4809 8.1284 0.6557 20.6213 6.3163 0.2574 6.3499 28.8217 11.2798 10.0389 17.7776 3.9770 19.2976 8.0036 9.2568 36.9026 48.6034 0.1511 13.7347 1.6604 29.3274 2.6792 0.4290 3.1452 0.0202 54.7888 35.6876 220.6492 13.3924 51.9817 1.4609 30.3973 2.5220 10.4260 0.0900 369.5900 7.7191 1.4840 54.0427 0.1470 2.4121 8.8546 6.8502 8.8725 25.3691 18.2627 0.5819 0.6000 13.4009 4.7958 18.0551 36.6438 30.8476 68.0443 168.3514 1219.8090 25.1611 31.1666 20.3205 32.9916 5.5609 3.8245 9.9146 48.3581 111.8879 3.2793 13.3940 9.1517 9.8761 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.16 0.01 0.00 -0.09 0.01 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.02 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