Gaussian 09 GINC-KIMIK2025 CBGUSER 000009701 EM64L-G09RevD.01 16-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3462.inp" -scrdir="/scratch/" chk=000009701.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009701 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 5 22 13 28 4 10 19 5 7 14 6 15 8 9 16 17 18 11 20 12 21 23 24 25 13 26 13 27 1.4303 0.972 1.361 0.9727 1.4683 1.4524 1.0195 1.5453 1.5299 1.096 1.5139 1.0937 1.3838 1.3836 1.0964 1.0951 1.0962 1.3951 1.086 1.3949 1.0857 1.0925 1.093 1.0971 1.3948 1.0868 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 4 4 10 3 3 3 5 5 7 1 1 1 4 4 6 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 3 3 3 23 23 24 8 8 13 9 9 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 22 28 10 19 19 5 7 14 7 14 14 4 6 15 6 15 15 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 23 24 25 24 25 25 13 26 26 13 27 27 11 12 12 108.6682 108.9049 110.5337 109.6092 109.2768 109.6176 107.974 106.3741 112.5817 111.1194 108.937 110.0163 106.7618 106.7241 113.6862 111.8493 107.4405 119.2141 119.1649 121.621 109.7445 113.2597 111.8026 106.3849 106.3657 108.9179 119.1871 121.5861 119.2269 119.1887 121.8402 118.9681 114.4287 114.4242 107.1713 110.1487 104.9998 104.6903 119.9981 119.2795 120.7224 120.0083 119.669 120.3225 119.9717 120.0315 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 28 28 10 10 10 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 1 1 4 4 15 15 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 26 26 9 9 27 27 1 1 1 2 2 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 15 11 12 5 7 14 5 7 14 23 24 25 23 24 25 1 6 15 1 6 15 1 6 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 11 20 11 20 12 21 12 21 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 11 -27.8281 95.9685 -149.3649 0.019 179.9917 -63.4229 59.548 176.351 57.0863 -179.9428 -63.1399 66.3949 -62.0518 -177.6363 -54.3125 177.2407 61.6563 -58.1644 -177.8326 60.2623 -178.3656 61.9662 -59.9388 59.1262 -60.542 177.5529 162.9152 -78.3665 45.1395 -75.9404 42.7778 166.2839 47.7874 166.5057 -69.9882 115.2314 -64.8092 -123.2695 56.6899 1.0495 -178.9911 179.9777 0.0205 0.0194 -179.9379 -179.9678 0.6722 -0.0094 -179.3694 -0.0097 179.9934 179.9486 -0.0483 -0.0103 -179.8486 179.3683 -0.47 179.9631 -0.0096 -0.04 179.9873 -179.953 0.0197 -0.1158 179.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5512 LenP2D= 18942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.67D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00362 0.00468 0.00510 0.00656 0.00928 0.01629 0.02127 0.02155 0.02157 0.02164 0.02177 0.02199 0.02211 0.02228 0.02309 0.02365 0.03833 0.04787 0.05129 0.05470 0.05641 0.06073 0.06898 0.07017 0.07650 0.08172 0.12165 0.14960 0.15758 0.15932 0.15981 0.15999 0.16002 0.16007 0.16027 0.16058 0.16148 0.16191 0.17563 0.17750 0.18904 0.19963 0.22035 0.22434 0.23602 0.24301 0.24648 0.25734 0.26553 0.29053 0.30068 0.32292 0.33438 0.34067 0.34125 0.34213 0.34324 0.34436 0.34684 0.35063 0.35187 0.35263 0.35303 0.36659 0.37401 0.38514 0.42407 0.43162 0.44431 0.45432 0.46252 0.47151 0.48882 0.50293 0.51323 0.52875 0.53554 RFO step: Lambda=-4.98497884D-07. 1 2 3 0.00180069 0.00000315 0.00000000 0.00000259 0.00000039 0.00000039 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 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 2.80836 1.87155 2.65833 1.86954 2.79740 2.79138 1.94450 2.96525 2.91058 2.09562 2.86713 2.10210 2.67595 2.68885 2.08460 2.09024 2.08568 2.66890 2.07304 2.65906 2.07015 2.11041 2.08657 2.08739 2.67473 2.07488 2.67446 2.06757 1.89405 1.93513 2.05092 1.90166 1.93679 1.96747 1.95095 1.85275 1.94686 1.84787 1.89076 1.81098 1.94385 1.90983 1.98798 1.89968 1.90850 2.11479 2.10215 2.06612 1.93273 1.95663 1.90740 1.87999 1.89732 1.88832 2.11509 2.08706 2.08103 2.11413 2.07925 2.08973 2.00923 1.92399 1.89479 1.88264 1.87648 1.87160 2.08423 2.09697 2.10197 2.08665 2.12302 2.07351 2.14552 2.03754 2.10011 -2.99493 -0.84914 1.26300 0.01220 -3.13587 -1.21910 0.99042 3.04868 1.00210 -3.07156 -1.01330 1.00215 -1.13197 3.10590 -1.20199 2.94708 0.90177 -0.89294 -3.00940 1.13945 -3.10465 1.06208 -1.07226 1.12539 -0.99107 -3.12540 2.96596 -1.21707 0.87635 -1.09654 1.00361 3.09704 0.93058 3.03073 -1.15903 2.33012 -0.82886 -1.91228 1.21193 0.21720 -2.94178 3.11455 -0.02504 -0.01000 3.13359 -3.11763 0.03715 0.00705 -3.12135 0.00556 3.14044 -3.13802 -0.00314 0.00030 -3.13935 3.12862 -0.01102 3.13694 0.00205 0.00207 -3.13282 -3.14022 -0.00493 -0.00052 3.13477 -0.00013 -0.00002 0.00003 0.00003 -0.00001 -0.00013 -0.00003 -0.00009 -0.00001 0.00005 -0.00007 0.00010 0.00009 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00002 0.00007 0.00002 0.00000 0.00007 0.00001 0.00001 0.00001 0.00003 0.00001 0.00010 -0.00002 -0.00002 -0.00008 0.00011 -0.00001 -0.00003 0.00001 -0.00001 -0.00017 0.00008 0.00009 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00007 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00010 0.00010 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 0.00000 0.00010 0.00001 -0.00027 -0.00027 -0.00006 0.00032 -0.00008 0.00001 -0.00019 0.00000 0.00000 0.00009 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00011 0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00010 -0.00007 0.00045 0.00013 0.00042 -0.00052 0.00027 0.00029 -0.00002 -0.00005 0.00005 -0.00019 0.00020 -0.00038 0.00010 -0.00012 0.00034 0.00001 0.00003 -0.00004 -0.00003 -0.00006 0.00017 0.00005 -0.00010 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00015 -0.00015 0.00017 0.00012 0.00002 -0.00015 -0.00014 -0.00004 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00304 0.00314 0.00345 -0.00025 -0.00023 -0.00281 -0.00303 -0.00265 -0.00172 -0.00194 -0.00156 -0.00109 -0.00111 -0.00114 -0.00205 -0.00207 -0.00210 0.00069 0.00052 0.00010 0.00076 0.00059 0.00017 0.00074 0.00057 0.00015 0.00032 0.00031 0.00035 -0.00018 -0.00018 -0.00014 -0.00022 -0.00023 -0.00018 -0.00018 -0.00053 -0.00023 -0.00058 -0.00006 -0.00041 -0.00024 -0.00024 0.00010 0.00010 0.00012 -0.00045 -0.00022 -0.00079 0.00008 0.00000 0.00007 0.00000 0.00017 0.00003 0.00074 0.00061 -0.00011 -0.00013 -0.00003 -0.00006 -0.00001 0.00001 0.00012 0.00014 -0.00061 -0.00011 -0.00006 0.00004 0.00001 -0.00044 -0.00008 -0.00011 -0.00015 0.00003 0.00011 0.00023 0.00020 -0.00002 0.00007 0.00006 0.00004 0.00001 0.00004 0.00021 -0.00007 0.00019 0.00007 0.00008 0.00021 0.00007 0.00000 0.00003 0.00005 0.00022 0.00049 0.00028 0.00044 -0.00013 0.00032 0.00004 -0.00045 -0.00012 0.00037 -0.00058 0.00000 0.00140 -0.00030 -0.00054 0.00008 0.00008 -0.00006 -0.00001 -0.00010 0.00011 0.00006 0.00007 -0.00015 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00015 0.00017 0.00017 0.00001 0.00017 -0.00025 -0.00013 0.00001 0.00009 0.00005 -0.00013 0.00010 -0.00024 0.00014 -0.00002 0.00015 -0.00013 -0.00142 -0.00214 -0.00112 -0.00018 0.00000 -0.00017 -0.00063 0.00002 0.00111 0.00065 0.00130 -0.00038 -0.00018 -0.00030 -0.00160 -0.00140 -0.00153 -0.00017 0.00039 0.00090 -0.00013 0.00043 0.00094 -0.00026 0.00030 0.00081 -0.00057 -0.00048 -0.00035 -0.00085 -0.00076 -0.00063 -0.00104 -0.00094 -0.00082 0.00140 0.00179 0.00046 0.00085 -0.00040 0.00000 0.00052 0.00028 0.00014 -0.00010 -0.00035 -0.00023 0.00003 0.00016 -0.00008 -0.00007 0.00016 0.00017 -0.00026 0.00004 -0.00038 -0.00009 0.00004 -0.00015 0.00003 -0.00016 0.00014 0.00031 -0.00015 0.00003 -0.00052 -0.00011 0.00004 0.00005 -0.00026 -0.00071 -0.00014 0.00020 -0.00023 0.00004 -0.00008 0.00023 0.00020 0.00007 0.00005 0.00005 0.00008 -0.00002 0.00002 0.00023 -0.00003 0.00030 0.00010 0.00009 0.00021 0.00006 -0.00007 0.00004 0.00015 0.00015 0.00095 0.00041 0.00086 -0.00065 0.00058 0.00033 -0.00047 -0.00018 0.00042 -0.00077 0.00019 0.00101 -0.00021 -0.00066 0.00042 0.00009 -0.00003 -0.00006 -0.00014 0.00006 0.00022 0.00011 -0.00025 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00034 0.00014 0.00019 -0.00040 -0.00027 -0.00003 0.00010 -0.00003 -0.00007 0.00009 -0.00026 0.00017 -0.00001 0.00012 -0.00011 0.00162 0.00100 0.00233 -0.00043 -0.00022 -0.00298 -0.00365 -0.00263 -0.00061 -0.00129 -0.00026 -0.00146 -0.00128 -0.00144 -0.00365 -0.00347 -0.00363 0.00052 0.00091 0.00100 0.00063 0.00102 0.00111 0.00048 0.00087 0.00096 -0.00026 -0.00017 0.00000 -0.00103 -0.00094 -0.00077 -0.00126 -0.00117 -0.00100 0.00122 0.00126 0.00023 0.00027 -0.00046 -0.00042 0.00028 0.00004 0.00024 0.00000 -0.00023 -0.00068 -0.00019 -0.00063 -0.00001 -0.00006 0.00023 0.00017 -0.00009 0.00007 0.00036 0.00052 -0.00006 -0.00028 -0.00001 -0.00022 0.00013 0.00033 -0.00003 0.00017 2.80784 1.87144 2.65838 1.86958 2.79714 2.79067 1.94436 2.96545 2.91036 2.09566 2.86705 2.10233 2.67615 2.68893 2.08465 2.09029 2.08576 2.66887 2.07305 2.65929 2.07012 2.11071 2.08667 2.08748 2.67495 2.07493 2.67438 2.06761 1.89420 1.93528 2.05186 1.90207 1.93765 1.96682 1.95154 1.85309 1.94639 1.84769 1.89118 1.81021 1.94404 1.91084 1.98778 1.89902 1.90892 2.11488 2.10211 2.06607 1.93259 1.95669 1.90762 1.88010 1.89707 1.88831 2.11509 2.08704 2.08105 2.11411 2.07925 2.08976 2.00956 1.92412 1.89498 1.88223 1.87621 1.87157 2.08433 2.09694 2.10190 2.08674 2.12276 2.07368 2.14552 2.03766 2.09999 -2.99331 -0.84814 1.26533 0.01177 -3.13609 -1.22208 0.98677 3.04605 1.00149 -3.07285 -1.01356 1.00069 -1.13325 3.10446 -1.20564 2.94361 0.89813 -0.89243 -3.00849 1.14045 -3.10402 1.06310 -1.07115 1.12586 -0.99020 -3.12445 2.96571 -1.21724 0.87635 -1.09757 1.00267 3.09626 0.92933 3.02956 -1.16003 2.33134 -0.82760 -1.91205 1.21220 0.21674 -2.94219 3.11483 -0.02500 -0.00977 3.13359 -3.11786 0.03647 0.00687 -3.12199 0.00555 3.14038 -3.13780 -0.00297 0.00021 -3.13928 3.12898 -0.01050 3.13687 0.00177 0.00206 -3.13304 -3.14009 -0.00460 -0.00055 3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000039 0.009225 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.434042e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 5 22 13 28 4 10 19 5 7 14 6 15 8 9 16 17 18 11 20 12 21 23 24 25 13 26 13 27 1.4861 0.9904 1.4067 0.9893 1.4803 1.4771 1.029 1.5691 1.5402 1.109 1.5172 1.1124 1.4161 1.4229 1.1031 1.1061 1.1037 1.4123 1.097 1.4071 1.0955 1.1168 1.1042 1.1046 1.4154 1.098 1.4153 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 13 4 4 10 3 3 3 5 5 7 1 1 1 4 4 6 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 3 3 3 23 23 24 8 8 13 9 9 13 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 22 28 10 19 19 5 7 14 7 14 14 4 6 15 6 15 15 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 23 24 25 24 25 25 13 26 26 13 27 27 11 12 12 108.5211 110.8747 117.509 108.957 110.9697 112.7276 111.7815 106.155 111.5469 105.8751 108.3323 103.7616 111.3743 109.4252 113.903 108.8437 109.349 121.1684 120.4441 118.3802 110.7371 112.1068 109.286 107.7155 108.7087 108.1927 121.1857 119.5797 119.2345 121.1305 119.1323 119.7329 115.1202 110.2363 108.5633 107.8671 107.5144 107.2348 119.4178 120.1473 120.4338 119.5561 121.6402 118.8036 122.9294 116.7423 120.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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|-DE/DX = 0.0|-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 22 22 22 28 28 10 10 10 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 14 14 14 3 3 3 5 5 5 14 14 14 1 1 4 4 15 15 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 26 26 9 9 27 1 1 1 2 2 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 13 13 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 15 11 12 5 7 14 5 7 14 23 24 25 23 24 25 1 6 15 1 6 15 1 6 15 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 11 20 11 20 12 21 12 21 13 26 13 26 13 27 13 27 2 12 2 12 2 11 2 -171.597 -48.6522 72.3646 0.6993 -179.6721 -69.8495 56.747 174.6766 57.4162 -175.9874 -58.0577 57.4188 -64.8572 177.9548 -68.8687 168.8553 51.6674 -51.162 -172.4257 65.2857 -177.8836 60.8526 -61.4359 64.4799 -56.7839 -179.0725 169.9372 -69.7331 50.2113 -62.8271 57.5027 177.4471 53.3184 173.6482 -66.4075 133.5061 -47.49 -109.5654 69.4385 12.4448 -168.5513 178.4508 -1.4348 -0.5731 179.5413 -178.6271 2.1285 0.4041 -178.8402 0.3186 179.9341 -179.7954 -0.1799 0.017 -179.8714 179.2569 -0.6315 179.7331 0.1174 0.1187 -179.4971 -179.9212 -0.2823 -0.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 0 166.11249999999995 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207674 0.000000 2.854425 7.837063 0.000000 2.438552 6.420555 1.468266 0.000000 1.430257 5.642188 2.463172 1.545281 0.000000 2.363542 4.128313 3.830170 2.561109 1.513876 0.000000 3.804380 6.417268 2.425457 1.529922 2.558169 3.096666 0.000000 3.393191 3.658424 4.825904 3.637737 2.500369 1.383844 3.782689 0.000000 2.947855 3.658886 4.426186 3.078045 2.499521 1.383586 3.667816 2.415998 0.000000 3.453133 8.336815 1.452406 2.400268 2.903411 4.308926 2.821885 4.958945 5.239378 0.000000 4.551700 2.386355 6.095583 4.797501 3.782171 2.396688 4.801379 1.395057 2.789855 6.314529 0.000000 4.230023 2.387155 5.784065 4.388073 3.781416 2.396339 4.711134 2.789679 1.394888 6.536840 2.415918 0.000000 4.889488 1.361043 6.499141 5.101661 4.281145 2.767270 5.195815 2.416070 2.416128 6.995890 1.394806 1.394900 0.000000 2.710116 6.343284 2.065003 1.095971 2.193053 2.840270 2.151772 4.108298 2.833680 3.322518 5.081102 4.119157 5.085490 0.000000 2.035220 6.060687 2.744063 2.200474 1.093710 2.116724 2.835493 2.522542 3.376278 2.594538 3.915634 4.512924 4.725836 3.107883 0.000000 4.207110 5.619263 3.362915 2.162434 2.933239 2.918807 1.096407 3.533160 3.216804 3.886735 4.282896 4.025604 4.494970 2.406561 3.367539 0.000000 4.083977 6.533757 2.868875 2.205237 2.733605 3.266916 1.095077 3.580392 4.153091 2.699219 4.659185 5.112159 5.325948 3.080335 2.579410 1.754617 0.000000 4.609133 7.348372 2.587267 2.188200 3.506655 4.151861 1.096236 4.874862 4.580765 3.009782 5.852767 5.609894 6.173208 2.577819 3.773950 1.755324 1.783070 0.000000 2.472377 8.087939 1.019502 2.049369 2.635749 4.047944 3.323431 5.132007 4.551988 2.031389 6.401149 5.946062 6.744127 2.367961 3.003910 4.157318 3.776808 3.555699 0.000000 3.651547 4.529248 4.865826 3.898187 2.720540 2.160692 3.940195 1.085957 3.405237 4.676259 2.145907 3.875564 3.394886 4.599772 2.277601 3.911201 3.450753 5.007071 5.213993 0.000000 2.879632 4.526965 4.140078 2.922518 2.723587 2.162827 3.752351 3.406634 1.085655 5.200681 3.875347 2.142719 3.392835 2.326607 3.769015 3.400634 4.460834 4.495830 4.148082 4.313524 0.000000 0.972020 6.512663 2.733930 2.397002 1.969887 2.823195 3.891773 4.052482 3.006320 3.687832 5.111911 4.329667 5.224249 2.295634 2.798693 4.263022 4.403667 4.550070 2.202545 4.454163 2.580733 0.000000 3.068179 8.051090 2.148361 2.763569 2.641428 4.030734 3.330642 4.506792 5.130261 1.092495 5.898785 6.387603 6.711208 3.753107 2.019023 4.290397 3.008200 3.795269 2.412430 4.081299 5.238021 3.558740 0.000000 4.237830 8.371224 2.148720 2.729775 3.369863 4.567524 2.513816 5.041662 5.536344 1.093017 6.333956 6.734122 7.076996 3.697504 2.967447 3.579467 2.134471 2.554845 2.975149 4.688631 5.605243 4.512174 1.791891 0.000000 4.185632 9.409660 2.062505 3.334571 3.888363 5.345091 3.786875 6.017761 6.228106 1.097086 7.385734 7.557887 8.062422 4.115004 3.580978 4.872438 3.698687 3.754908 2.351855 5.695667 6.092773 4.324689 1.737110 1.733917 0.000000 5.435619 2.641341 6.935661 5.694826 4.646256 3.378799 5.561789 2.147181 3.876611 6.984736 1.086818 3.405653 2.162300 6.075221 4.581091 5.062260 5.250679 6.599670 7.277941 2.456827 4.962137 6.077946 6.493823 6.919508 8.045943 0.000000 4.954314 2.635682 6.447838 5.077049 4.649197 3.380965 5.427378 3.876358 2.151102 7.345661 3.402873 1.086694 2.158062 4.601556 5.477713 4.675033 5.959606 6.217504 6.558805 4.962255 2.458615 4.879662 7.276600 7.568646 8.331648 4.308088 0.000000 6.661014 0.972697 8.284875 6.895283 6.027830 4.537530 6.794342 3.779102 4.328076 8.633834 2.390421 3.188282 1.912185 6.950342 6.286408 6.032797 6.759514 7.752925 8.575475 4.472237 5.283701 7.078137 8.275326 8.607161 9.714904 2.217331 3.579505 0.000000 1.9804787 0.3884300 0.3817091 -9.92899 -9.90384 -9.90288 -9.90278 -9.90000 -9.89975 -9.89691 -9.87953 -0.99296 -0.95104 -0.83635 -0.78856 -0.70821 -0.68787 -0.67228 -0.61627 -0.61201 -0.57205 -0.54613 -0.52639 -0.50383 -0.46562 -0.45395 -0.44182 -0.43000 -0.40282 -0.39216 -0.38546 -0.37661 -0.36794 -0.36445 -0.34861 -0.33428 -0.33224 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85948 0.94365 0.90704 1.32979 1.02503 1.10922 0.51361 0.27650 0.31681 1.13223 0.85950 0.94672 0.88110 1.04742 1.26297 1.17623 0.27196 0.46450 0.36851 1.15940 0.83088 0.84316 0.74437 0.98332 0.97881 1.08299 0.20881 0.12347 0.27106 1.17436 0.81406 0.73409 0.57096 0.80286 0.89558 0.90168 0.03357 0.18387 0.11821 1.17435 0.81389 0.73830 0.62027 0.90710 0.72340 0.95517 0.12906 0.03961 0.24582 1.17429 0.81389 0.75594 0.33958 0.90960 0.82262 0.90072 -0.18000 0.07727 -0.28740 1.17420 0.81429 0.72477 0.69240 0.93896 0.86280 0.92863 0.25596 0.12868 0.22960 1.17434 0.81400 0.75234 0.53675 0.92202 0.80516 0.91306 0.13568 0.22195 0.19565 1.17432 0.81399 0.75145 0.51991 0.92682 0.80857 0.90919 0.11413 0.23456 0.13130 1.17419 0.81437 0.73054 0.69844 0.93350 0.93389 0.84926 0.22818 0.21021 0.12824 1.17428 0.81409 0.74470 0.52631 0.93060 0.83640 0.89260 0.14915 0.25157 0.11056 1.17430 0.81409 0.74797 0.53363 0.92505 0.81841 0.90741 0.07549 0.21750 0.17193 1.17438 0.81402 0.77858 0.26493 0.77877 0.84742 0.94243 -0.00556 0.12632 -0.03236 0.52408 0.22416 0.52516 0.23264 0.51341 0.24780 0.51528 0.26726 0.51062 0.24429 0.51368 0.24348 0.52074 0.24134 0.52188 0.24480 0.49985 0.16473 0.52219 0.25966 0.51766 0.23725 0.51745 0.24965 0.51937 0.26086 0.51585 0.23374 0.49368 0.15263 0.1904 1.3835 -0.8655 1.6430 -78.7302 -79.1907 -75.2856 5.4801 -4.7442 -9.2324 -0.9947 -1.4552 2.4499 5.4801 -4.7442 -9.2324 58.7220 -6.8933 -0.2676 4.6576 11.0915 -54.1512 21.9785 -1.4189 11.3359 -1.6730 -3076.5860 -453.2123 -401.6608 150.8617 -94.2345 20.1814 -13.2693 -0.8143 -8.7926 -548.3866 -586.9132 -141.4981 -55.5117 -25.8778 4.8229 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 0 166.11249999999995 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452367 0.000000 2.774678 7.972278 0.000000 2.404207 6.531657 1.480320 0.000000 1.486120 5.762880 2.539369 1.569140 0.000000 2.480736 4.246241 3.890706 2.587171 1.517220 0.000000 3.802704 6.487666 2.501136 1.540215 2.570929 3.098507 0.000000 3.672298 3.751184 4.899632 3.608137 2.555592 1.416051 3.622030 0.000000 2.975422 3.697603 4.556048 3.253684 2.552309 1.422879 3.884492 2.438279 0.000000 3.553077 8.772005 1.477135 2.528484 3.189219 4.618700 3.030259 5.331487 5.580269 0.000000 4.840698 2.479316 6.182130 4.803817 3.857630 2.463942 4.684568 1.412319 2.824057 6.704042 0.000000 4.326979 2.402825 5.907898 4.538644 3.851367 2.464698 4.890194 2.823736 1.407114 6.901079 2.455464 0.000000 5.099000 1.406729 6.603583 5.178280 4.357852 2.840871 5.224792 2.441669 2.438768 7.382013 1.415409 1.415262 0.000000 2.617209 6.313372 2.081980 1.108957 2.154988 2.761738 2.162520 3.975471 2.904185 3.425862 4.968919 4.152794 5.034790 0.000000 2.132027 6.241077 2.832375 2.197075 1.112384 2.158175 2.817597 2.635036 3.453291 2.928383 4.043250 4.618217 4.848548 3.077739 0.000000 4.170409 5.565800 3.449278 2.189139 2.846877 2.790157 1.103121 3.128258 3.407421 4.089574 3.939626 4.165956 4.389166 2.464054 3.221702 0.000000 4.146465 6.853667 2.871028 2.208622 2.826320 3.440244 1.106108 3.634588 4.508481 2.842430 4.779441 5.476309 5.585606 3.101118 2.620576 1.784075 0.000000 4.572660 7.310890 2.676626 2.171018 3.522602 4.114040 1.103695 4.691728 4.717793 3.216082 5.674360 5.694883 6.111952 2.528644 3.806221 1.793340 1.789950 0.000000 2.369899 8.186876 1.028986 2.059084 2.717564 4.091899 3.385735 5.248973 4.591068 2.080539 6.514362 5.988817 6.821158 2.343620 3.134212 4.216682 3.803999 3.616203 0.000000 3.973921 4.643593 4.914285 3.799025 2.764463 2.177671 3.644629 1.097004 3.435594 5.034228 2.170574 3.920719 3.432766 4.427948 2.384809 3.345402 3.323295 4.726382 5.357197 0.000000 2.729538 4.571347 4.277523 3.172042 2.747805 2.177687 4.096828 3.429968 1.095476 5.485217 3.919460 2.170031 3.431794 2.541355 3.805368 3.802198 4.867804 4.773024 4.133311 4.340075 0.000000 0.990381 6.196422 3.734461 3.280666 2.030878 2.581636 4.561282 3.597871 3.018396 4.362755 4.651853 4.211042 4.897800 3.476099 2.469270 4.796986 4.813846 5.423292 3.313202 3.925720 2.911905 0.000000 3.304309 8.542099 2.197666 2.873942 2.954992 4.375825 3.425082 4.931192 5.497342 1.116783 6.340260 6.788789 7.144520 3.877337 2.365957 4.365787 3.016365 3.898478 2.573930 4.496865 5.534148 3.922816 0.000000 4.381110 8.903896 2.128241 2.847302 3.692366 4.950178 2.749197 5.473767 5.970495 1.104165 6.793439 7.199318 7.552433 3.779257 3.355099 3.826650 2.350783 2.749724 2.985086 5.083984 5.991748 5.186037 1.795285 0.000000 4.197877 9.798851 2.107354 3.446887 4.129240 5.606628 4.034249 6.386573 6.485563 1.104599 7.766122 7.844184 8.403978 4.188201 3.902402 5.113019 3.893090 4.041119 2.366136 6.092762 6.267422 4.995264 1.791602 1.778218 0.000000 5.777569 2.746277 7.021835 5.677945 4.735613 3.455897 5.378713 2.181236 3.922020 7.389257 1.097977 3.452105 2.187088 5.943376 4.727752 4.622555 5.304234 6.355532 7.418324 2.499524 5.017396 5.548150 6.953907 7.384725 8.467146 0.000000 5.020692 2.592541 6.608017 5.292258 4.739890 3.464174 5.704228 3.917620 2.189129 7.720632 3.437235 1.094112 2.166141 4.720738 5.595164 4.968225 6.396608 6.399311 6.606613 5.014541 2.524475 4.900010 7.683123 8.052093 8.611991 4.343239 0.000000 7.021522 0.989316 8.479254 7.036511 6.221050 4.720512 6.851428 3.942349 4.421196 9.151294 2.542410 3.244947 1.987317 6.942293 6.549762 5.915915 7.082135 7.701488 8.761368 4.663310 5.378418 6.739822 8.855434 9.212538 10.208243 2.386953 3.564950 0.000000 1.9616123 0.3704796 0.3535502 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= 157 157 157 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5482 LenP2D= 18725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.157677349695 -594.238228676562 -0.080551326867 -594.427159503714 -0.188930827152 -594.435172382623 -0.008012878909 -594.440775011845 -0.005602629222 -594.441445560239 -0.000670548394 -594.441468860530 -0.000023300291 -594.441472053728 -0.000003193198 -594.441481937200 -0.000009883472 -594.441482042700 -0.000000105500 -594.441482093586 -0.000000050886 -594.441482169604 -0.000000076018 -594.441482172550 -0.000000002946 -594.441482172669 -0.000000000120 -594.441482172682 -0.000000000013 -594.441482172694 -0.000000000012 -594.441482173 16 5.925145165348e+02 -3.008185207667e+03 1.010673235295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49208865e-02 5.44295612e-01 -3.40518839e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014095523 -0.026427767 -0.018572205 0.027720817 -0.003403614 0.018322135 -0.002277851 0.006801055 0.007814458 -0.008865893 0.012427554 -0.007583623 0.028449181 0.014081878 0.009953010 -0.037447421 0.005946042 -0.006907271 0.015807653 0.004916690 0.008267215 0.011392252 0.006776851 -0.007199661 0.015215259 -0.003040147 0.010707088 -0.033687425 -0.003992885 -0.009114401 -0.003021149 0.005066666 -0.012182513 0.003039070 -0.008070302 0.017053564 -0.014696134 -0.000202315 -0.004927313 0.007214078 -0.005102001 0.006004879 -0.006180945 0.002533123 -0.003493503 0.006176310 0.001567238 0.001290630 -0.000732253 0.001395126 -0.005048702 -0.006133082 -0.001588792 0.001402693 -0.005113649 -0.009733679 0.001071695 -0.004949617 0.001064070 -0.004683638 -0.003906978 -0.002745834 0.004300742 -0.001212253 -0.010600393 0.015309063 0.007785584 -0.000205771 -0.011839866 0.004897250 0.003551558 0.003438232 -0.007765564 -0.000740139 -0.001720278 0.006040023 0.003553844 -0.005314877 0.005639333 -0.000565210 0.003388406 0.010708929 0.006737152 -0.009735958 0.037447421 0.010818926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.469546985479 -594.469586486126 -0.000039500648 -594.469586232894 0.000000253232 -594.469545308292 0.000040924602 -594.469545328498 -0.000000020206 -594.469545445252 -0.000000116754 -594.469545499506 -0.000000054254 -594.469545504393 -0.000000004887 -594.469545504467 -0.000000000074 -594.469545504474 -0.000000000007 -594.469545504475 0.000000000000 -594.469545504 11 5.914993809075e+02 -2.972353174580e+03 9.935702932497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -18.797046 -18.759407 -13.966428 -9.972902 -9.948553 -9.922331 -9.915498 -9.914681 -9.912026 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85947 0.94230 0.92940 1.21616 0.96385 1.25378 0.44710 0.24987 0.47350 1.13231 0.85944 0.94883 0.89908 1.01773 1.24510 1.19045 0.27640 0.45665 0.40604 1.15937 0.83102 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0.48720 0.16895 0.51328 0.29090 0.51479 0.25296 0.51312 0.26448 0.51333 0.26779 0.51117 0.23785 0.48496 0.16150 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.467796 -0.432031 -0.285035 -0.114456 -0.264893 0.465684 -0.739031 -0.426721 -0.357912 -0.657061 -0.380896 -0.347189 0.278169 0.244446 0.202949 0.235717 0.205160 0.241210 0.285357 0.233453 0.263169 0.343844 0.195823 0.232245 0.222402 0.218874 0.250974 0.353545 0.00000 6.17886493e-01 2.74769948e-01 -1.16019629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5705 0.6984 -2.9489 3.4133 -79.3582 -76.7132 -76.2683 4.8016 -1.7441 -3.2451 -1.9116 0.7334 1.1783 4.8016 -1.7441 -3.2451 65.8897 -17.4290 -11.5701 14.5954 22.4941 -55.2384 18.7728 -6.3574 -7.9871 -8.0063 -3149.5323 -482.3502 -366.7706 213.0234 -124.5092 39.1332 40.3266 -17.5118 8.0809 -615.9262 -638.3087 -133.3435 -45.7490 -11.0796 16.8042 0 -594.4695455 4.679E-9 6.494E-5 -1.4212402,0.5452365,0.8760037,3.5698407,-1.2966597,-2.4126445 C01 [X(C10H15N1O2)] 0.6178865 0.2747699 -1.1601963 @ -0.000034927 0.000164526 0.000086490 0.000011095 -0.000014183 0.000035719 0.000058147 -0.000082807 -0.000252818 -0.000090823 0.000045835 0.000046698 0.000113969 -0.000215125 -0.000076876 -0.000161149 -0.000026758 0.000074779 0.000070847 -0.000032764 -0.000025326 0.000102241 0.000049157 -0.000030399 -0.000004990 -0.000014807 0.000004630 -0.000021425 -0.000067484 0.000214842 -0.000075989 0.000012626 -0.000048749 0.000045294 0.000026217 0.000000065 0.000017542 -0.000036504 0.000047147 0.000037699 -0.000036584 0.000021696 -0.000036746 0.000141169 -0.000059691 -0.000000790 -0.000001266 0.000008456 0.000000136 0.000009399 -0.000016350 -0.000011393 0.000009272 -0.000000467 -0.000038480 0.000042773 0.000039977 -0.000015494 0.000003059 -0.000004671 -0.000028143 -0.000001095 0.000010799 -0.000005483 -0.000002083 0.000026582 0.000029907 0.000017860 -0.000077255 0.000012191 0.000019854 -0.000018247 -0.000000456 -0.000004215 -0.000021988 0.000020213 0.000002822 0.000005268 -0.000014453 -0.000015876 0.000017017 0.000021462 0.000006985 -0.000007331 166.11249999999995 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000009701 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24307.inp" -scrdir="/scratch/" chk=000009701-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000009701 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000272 0.000083 0.062853 0.023676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.338490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.8139621525 160 372 160 49 49 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 28 28 28 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 0 166.11249999999995 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452367 0.000000 2.774678 7.972278 0.000000 2.404207 6.531656 1.480320 0.000000 1.486120 5.762880 2.539369 1.569140 0.000000 2.480737 4.246241 3.890707 2.587171 1.517221 0.000000 3.802703 6.487666 2.501136 1.540214 2.570929 3.098507 0.000000 3.672298 3.751184 4.899632 3.608137 2.555592 1.416051 3.622031 0.000000 2.975422 3.697603 4.556047 3.253683 2.552309 1.422880 3.884491 2.438279 0.000000 3.553077 8.772005 1.477135 2.528484 3.189219 4.618701 3.030258 5.331488 5.580269 0.000000 4.840697 2.479316 6.182130 4.803817 3.857630 2.463941 4.684568 1.412318 2.824057 6.704042 0.000000 4.326979 2.402825 5.907898 4.538645 3.851367 2.464698 4.890194 2.823736 1.407115 6.901080 2.455464 0.000000 5.099000 1.406729 6.603583 5.178280 4.357852 2.840871 5.224791 2.441669 2.438768 7.382013 1.415408 1.415262 0.000000 2.617209 6.313372 2.081980 1.108957 2.154988 2.761739 2.162520 3.975471 2.904185 3.425862 4.968919 4.152794 5.034790 0.000000 2.132027 6.241077 2.832376 2.197075 1.112384 2.158175 2.817596 2.635036 3.453291 2.928383 4.043249 4.618217 4.848547 3.077739 0.000000 4.170409 5.565800 3.449279 2.189140 2.846878 2.790157 1.103122 3.128258 3.407421 4.089575 3.939626 4.165956 4.389166 2.464054 3.221703 0.000000 4.146465 6.853666 2.871029 2.208622 2.826321 3.440244 1.106107 3.634589 4.508481 2.842431 4.779440 5.476309 5.585605 3.101118 2.620577 1.784075 0.000000 4.572660 7.310890 2.676627 2.171018 3.522603 4.114040 1.103695 4.691728 4.717792 3.216082 5.674359 5.694883 6.111952 2.528644 3.806221 1.793340 1.789950 0.000000 2.369900 8.186876 1.028985 2.059084 2.717564 4.091900 3.385735 5.248974 4.591068 2.080539 6.514362 5.988818 6.821158 2.343620 3.134213 4.216682 3.803999 3.616203 0.000000 3.973922 4.643593 4.914285 3.799024 2.764464 2.177671 3.644629 1.097005 3.435594 5.034229 2.170574 3.920719 3.432766 4.427949 2.384809 3.345402 3.323295 4.726382 5.357197 0.000000 2.729538 4.571347 4.277523 3.172043 2.747804 2.177687 4.096828 3.429968 1.095475 5.485218 3.919460 2.170031 3.431794 2.541356 3.805368 3.802199 4.867804 4.773024 4.133312 4.340075 0.000000 0.990381 6.196423 3.734461 3.280666 2.030878 2.581637 4.561281 3.597871 3.018396 4.362755 4.651853 4.211043 4.897800 3.476099 2.469270 4.796986 4.813847 5.423292 3.313202 3.925720 2.911905 0.000000 3.304310 8.542099 2.197667 2.873942 2.954992 4.375825 3.425081 4.931192 5.497341 1.116784 6.340259 6.788789 7.144520 3.877338 2.365957 4.365787 3.016365 3.898478 2.573930 4.496865 5.534149 3.922816 0.000000 4.381111 8.903896 2.128242 2.847302 3.692366 4.950179 2.749197 5.473768 5.970495 1.104165 6.793439 7.199318 7.552433 3.779257 3.355099 3.826651 2.350784 2.749724 2.985086 5.083984 5.991748 5.186037 1.795285 0.000000 4.197878 9.798851 2.107354 3.446887 4.129241 5.606629 4.034248 6.386573 6.485563 1.104599 7.766122 7.844185 8.403978 4.188201 3.902403 5.113020 3.893090 4.041119 2.366136 6.092762 6.267422 4.995264 1.791602 1.778218 0.000000 5.777568 2.746277 7.021834 5.677944 4.735613 3.455896 5.378712 2.181235 3.922019 7.389257 1.097977 3.452105 2.187088 5.943375 4.727751 4.622554 5.304234 6.355531 7.418324 2.499524 5.017395 5.548150 6.953906 7.384725 8.467146 0.000000 5.020691 2.592542 6.608016 5.292258 4.739890 3.464174 5.704227 3.917620 2.189129 7.720632 3.437235 1.094112 2.166141 4.720738 5.595164 4.968225 6.396607 6.399310 6.606612 5.014542 2.524474 4.900011 7.683123 8.052093 8.611991 4.343239 0.000000 7.021522 0.989315 8.479254 7.036511 6.221049 4.720511 6.851428 3.942348 4.421196 9.151294 2.542410 3.244946 1.987317 6.942293 6.549761 5.915915 7.082135 7.701487 8.761368 4.663310 5.378417 6.739822 8.855433 9.212538 10.208243 2.386953 3.564950 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,10,8,9,11,12,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:28OONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s4;s5;s7;s7;s7;s3;s8;s9;s1;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9616124 0.3704796 0.3535502 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= 5886 NPrTT= 29721 LenC2= 5482 LenP2D= 18725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.208829394029 -594.274513964193 -0.065684570164 -594.451154022394 -0.176640058201 -594.464659498862 -0.013505476468 -594.468957243427 -0.004297744566 -594.469478931030 -0.000521687602 -594.469501063435 -0.000022132405 -594.469504187415 -0.000003123980 -594.469533883821 -0.000029696407 -594.469534024105 -0.000000140284 -594.469534055649 -0.000000031544 -594.469534183616 -0.000000127967 -594.469534187143 -0.000000003527 -594.469534187229 -0.000000000087 -594.469534187268 -0.000000000039 -594.469534187247 0.000000000021 -594.469534187 16 5.914993458154e+02 -2.972353175123e+03 9.935703329678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 3.46D+02 1.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 8.44D+01 2.38D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 2.68D-01 5.96D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.05D-04 1.02D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 8.38D-09 1.30D-05. 3 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 6.05D-13 8.67D-08. 1 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.59D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.845 -6.787 103.933 -4.781 -14.991 93.025 306.349 -21.237 190.984 -14.811 -51.002 169.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.600S 2017-04-16T18:39:39.000+02:00 -18.79704 -18.75941 -13.96643 -9.97290 -9.94855 -9.92233 -9.91550 -9.91468 -9.91202 -9.90981 -9.90800 -9.90116 -9.87661 -0.97430 -0.92540 -0.80799 -0.78154 -0.70412 -0.68459 -0.66579 -0.60975 -0.59712 -0.56753 -0.54263 -0.50239 -0.49645 -0.46341 -0.44556 -0.42325 -0.41398 -0.39936 -0.38745 -0.38259 -0.37709 -0.35969 -0.35050 -0.33988 -0.33277 -0.32880 -0.31767 -0.30357 -0.29961 -0.29540 -0.28961 -0.27476 -0.23491 -0.22526 -0.20157 -0.15424 -0.04545 -0.03579 0.02796 0.04947 0.08338 0.08790 0.09429 0.10014 0.11127 0.12200 0.12207 0.13831 0.14184 0.15073 0.15484 0.16463 0.16818 0.17512 0.17959 0.18797 0.19768 0.20365 0.21273 0.21526 0.22501 0.23123 0.26302 0.26822 0.28101 0.28811 0.29563 0.30977 0.31720 0.33137 0.33854 0.34505 0.35270 0.35681 0.36017 0.37299 0.38584 0.38823 0.40038 0.40939 0.41360 0.42190 0.42974 0.44804 0.45655 0.46712 0.48261 0.50104 0.50705 0.51991 0.52832 0.57661 0.60715 0.61555 0.63087 0.63656 0.65705 0.69586 0.70750 0.71164 0.72090 0.74012 0.77267 0.80359 0.83404 0.85610 0.88023 0.89924 0.91448 0.93157 0.94583 0.96019 0.97544 1.01537 1.02985 1.04371 1.04865 1.05951 1.08061 1.11102 1.12536 1.13553 1.15038 1.16158 1.18077 1.19806 1.24958 1.31733 1.36958 1.39260 1.46441 1.49338 1.71029 1.73128 22.29214 22.49905 22.54813 22.56947 22.59051 22.62846 22.66247 22.67243 22.70961 22.77465 31.51955 41.51387 41.51958 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 O O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.467824 -0.432027 -0.285088 -0.114146 -0.265158 0.465898 -0.739078 -0.426700 -0.358045 -0.657188 -0.380841 -0.347194 0.278128 0.244396 0.203040 0.235697 0.205165 0.241178 0.285375 0.233458 0.263155 0.343836 0.195878 0.232272 0.222439 0.218860 0.250968 0.353543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.123988 -0.078484 0.000287 0.130250 -0.062117 0.465898 -0.057038 -0.193241 -0.094890 -0.006598 -0.161981 -0.096226 0.278128 0.00000 5.89082538e-01 -6.07536415e-01 1.04244307e+00 1.81844867e+02 -6.78701687e+00 1.03933050e+02 -4.78069099e+00 -1.49909526e+01 9.30249768e+01 -9.6872 0.0004 0.0008 0.0010 1.8526 4.3064 41.8285 48.4485 63.3131 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 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 41.7401 48.3727 63.2266 97.7236 165.8702 180.9289 196.7510 219.5572 269.8076 285.8867 302.6594 325.4102 350.4131 359.5227 390.8692 408.8398 420.8610 498.3487 506.9101 542.1161 573.8850 633.4287 709.2786 729.6723 776.1310 803.4571 827.5156 835.2763 853.6865 878.7362 929.3177 956.8944 964.2862 1002.6155 1013.5637 1054.3567 1073.6231 1103.5331 1114.4053 1142.8196 1162.2180 1175.3245 1183.0090 1206.7688 1216.5017 1247.8415 1278.9189 1293.6125 1317.9859 1327.1330 1356.3331 1384.2471 1395.6860 1426.6722 1432.7150 1466.4675 1469.2752 1478.1332 1486.7022 1498.5660 1501.6652 1593.3852 1623.8318 2883.2016 2946.9697 2986.3605 2989.9255 3024.9436 3075.4595 3081.7458 3099.8947 3109.2916 3133.3499 3141.2814 3170.2094 3455.2087 3567.3431 3581.7245 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5.5229 5.6399 5.7916 6.1267 6.1454 6.2275 6.1925 6.3421 6.3296 6.4903 7.5524 7.9937 8.0573 0.2625 1.5146 0.0784 1.7109 0.2038 0.4399 1.0647 2.1301 6.0721 3.2233 52.9720 78.7283 37.2558 141.9339 11.1448 0.2948 0.7557 31.2207 20.6431 15.9065 35.2650 1.4993 152.6826 21.8049 23.3654 40.9855 21.6037 13.6052 24.3710 3.6900 5.2353 74.1071 2.7516 0.6565 4.4076 2.4467 9.8971 77.8314 13.6770 236.4451 29.9966 2.3953 57.6701 14.1867 18.8573 35.2247 6.7520 11.2420 1.7252 14.3092 12.0041 18.6249 13.4253 10.1260 3.7668 28.3465 8.5769 0.7703 2.6447 79.5220 36.8605 14.5941 30.1189 101.8624 36.4644 8.7287 49.4802 59.6804 44.6679 27.5313 29.2919 17.5073 19.2540 4.2622 5.8055 3.4208 4.6337 42.8244 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.08 -0.02 -0.02 -0.10 0.01 -0.04 -0.03 0.10 -0.02 0.09 0.00 0.00 0.07 -0.01 -0.01 0.04 -0.01 0.08 0.14 -0.14 -0.03 0.08 0.06 0.01 -0.03 -0.06 0.05 -0.23 0.03 -0.03 0.04 0.07 0.00 -0.08 -0.06 -0.02 -0.05 0.01 -0.12 0.20 0.03 -0.01 0.08 -0.01 0.07 0.26 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