Gaussian 09 GINC-KIMIK2032 CBGUSER 000138622 EM64L-G09RevD.01 12-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 162.12379999999996 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22432.inp" -scrdir="/scratch/" chk=000138622.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 000138622 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 7 23 4 5 6 14 15 16 17 18 19 20 21 22 8 9 10 11 24 12 25 13 26 13 27 28 1.2281 1.4516 1.3824 1.0143 1.5329 1.5323 1.5331 1.0962 1.0957 1.0964 1.0943 1.0965 1.0962 1.0964 1.0967 1.0936 1.4856 1.3795 1.3795 1.3948 1.0859 1.3949 1.0849 1.3947 1.0861 1.3951 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 5 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 23 23 4 5 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 8 8 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 122.186 117.0102 120.597 109.3022 109.0758 109.3036 109.7886 109.5703 109.7836 111.1269 111.4467 111.1224 107.8439 107.2384 107.8782 112.9842 111.0188 110.8071 107.2483 106.9236 107.5983 111.1714 110.5469 113.565 107.4345 107.6114 106.1998 125.1287 119.2438 115.6177 118.8625 118.8781 122.2594 118.8715 122.0395 119.0881 118.8659 123.5152 117.5775 120.0017 120.0109 119.9873 119.997 120.0424 119.9584 120.0044 120.0034 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 3 3 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 5 6 4 5 6 1 8 1 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 175.9252 -64.0302 56.0091 1.125 121.1696 -118.7911 0.0093 -178.8407 174.6267 -4.2232 59.3489 179.6629 -59.9826 -60.257 60.057 -179.5885 179.1009 -60.585 59.7695 64.4588 -56.0731 -175.5784 -175.797 63.6711 -55.8342 -55.2841 -175.816 64.6788 52.0165 171.2452 -69.5108 -67.7347 51.494 170.738 171.6202 -69.1511 50.0929 -25.8892 154.0838 153.0328 -26.9942 179.9918 -0.3421 0.0197 179.6858 -179.9812 -2.3813 -0.0092 177.5907 -0.0242 179.9442 -179.7003 0.268 0.0031 179.4676 -177.7394 1.7251 0.0187 -179.8803 -179.9497 0.1513 -0.0081 179.891 -179.473 0.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 5509 LenP2D= 18767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.41D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00321 0.00338 0.00465 0.01001 0.01294 0.01933 0.02010 0.02155 0.02157 0.02159 0.02161 0.02199 0.02254 0.02282 0.02339 0.04741 0.04909 0.05393 0.05586 0.05620 0.05635 0.05673 0.05715 0.05734 0.06178 0.14347 0.15393 0.15588 0.15784 0.15975 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16068 0.16153 0.16165 0.16467 0.22001 0.22036 0.23481 0.23901 0.25118 0.26027 0.27709 0.29362 0.29722 0.29997 0.33971 0.34059 0.34076 0.34090 0.34116 0.34138 0.34286 0.34379 0.34645 0.35236 0.35267 0.35275 0.35330 0.35504 0.35726 0.39072 0.42502 0.43379 0.45682 0.46338 0.46817 0.48694 0.49076 0.50544 0.84583 RFO step: Lambda=-9.89543779D-08. 1 2 0.00095224 0.00000053 0.00000033 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.40935 2.83115 2.61473 1.93049 2.92489 2.93026 2.93288 2.09094 2.08522 2.09219 2.08188 2.08832 2.08870 2.08888 2.08911 2.08257 2.86022 2.67979 2.68339 2.66502 2.06913 2.66969 2.07331 2.67455 2.07034 2.67224 2.07052 2.07062 2.18876 2.03289 2.05728 1.85660 1.91552 1.91801 1.92103 1.92338 1.92805 1.94052 1.91764 1.94293 1.88226 1.89946 1.87897 1.92408 1.93175 1.91616 1.89833 1.89932 1.89356 1.93306 1.91950 1.92106 1.89261 1.89832 1.89865 2.14824 2.11245 2.02243 2.04822 2.15549 2.07912 2.10325 2.05876 2.12114 2.10076 2.10799 2.07359 2.09646 2.09232 2.09440 2.09666 2.09181 2.09465 2.08987 2.09767 2.09558 -3.11764 -1.03992 1.08369 0.12549 2.20321 -1.95636 -0.03527 3.11822 3.00350 -0.12620 1.06434 -3.13647 -1.05668 -1.00978 1.07260 -3.13079 -3.14050 -1.05812 1.02167 1.06572 -1.03528 -3.12522 3.10336 1.00236 -1.08757 -1.05187 3.13031 1.04038 1.04808 3.13980 -1.05176 -0.99242 1.09929 -3.09227 -3.11899 -1.02727 1.06435 -0.37196 2.74055 2.75800 -0.41267 3.13678 0.00505 0.02295 -3.10878 -3.13063 -0.03385 -0.01860 3.07817 -0.00989 3.13521 3.12148 -0.01660 0.00122 3.13053 -3.09643 0.03288 -0.00774 -3.13772 3.13033 0.00036 0.01205 -3.14115 -3.11724 0.01275 -0.00007 -0.00003 0.00003 0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00004 0.00004 0.00004 -0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00010 -0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00006 0.00006 0.00004 -0.00010 -0.00002 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 -0.00002 0.00003 0.00000 0.00005 0.00031 0.00009 0.00024 0.00003 -0.00017 -0.00014 -0.00013 -0.00016 -0.00013 -0.00012 -0.00008 -0.00005 -0.00004 0.00029 0.00036 0.00034 0.00028 0.00035 0.00034 0.00017 0.00024 0.00023 -0.00057 -0.00060 -0.00052 -0.00061 -0.00064 -0.00055 -0.00052 -0.00055 -0.00046 -0.00010 -0.00019 0.00011 0.00002 -0.00004 -0.00007 0.00005 0.00002 0.00004 0.00008 -0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 0.00005 0.00000 0.00018 0.00010 0.00009 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 0.00006 -0.00010 -0.00001 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00011 -0.00017 -0.00014 -0.00008 0.00011 -0.00001 0.00004 0.00008 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00019 -0.00004 0.00021 0.00002 0.00002 -0.00020 0.00005 0.00000 -0.00018 0.00031 0.00006 0.00010 -0.00016 -0.00004 0.00012 -0.00007 0.00005 -0.00012 0.00006 0.00002 -0.00014 0.00012 -0.00002 -0.00005 0.00006 0.00006 -0.00008 0.00003 -0.00004 0.00005 -0.00002 0.00017 0.00004 0.00015 0.00181 0.00168 0.00179 0.00069 0.00071 -0.00096 -0.00094 -0.00051 -0.00053 -0.00052 -0.00033 -0.00035 -0.00034 -0.00045 -0.00047 -0.00046 -0.00058 -0.00053 -0.00043 -0.00080 -0.00075 -0.00065 -0.00071 -0.00066 -0.00056 -0.00007 -0.00018 0.00011 0.00001 -0.00010 0.00019 -0.00005 -0.00016 0.00013 0.00052 0.00090 0.00050 0.00088 0.00011 0.00033 -0.00026 -0.00005 -0.00014 -0.00014 0.00025 0.00026 0.00017 0.00009 -0.00005 -0.00013 -0.00015 -0.00006 -0.00015 -0.00006 -0.00007 -0.00010 0.00001 -0.00003 0.00006 0.00010 -0.00004 0.00000 -0.00011 -0.00008 0.00009 0.00001 0.00018 0.00008 0.00007 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00007 0.00006 -0.00006 0.00000 0.00009 0.00003 0.00000 0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00012 0.00014 -0.00016 -0.00013 -0.00008 0.00021 -0.00004 -0.00003 0.00006 -0.00002 -0.00004 0.00004 0.00004 -0.00004 0.00002 -0.00002 -0.00001 -0.00015 -0.00008 0.00025 0.00002 0.00000 -0.00021 0.00008 -0.00001 -0.00023 0.00037 0.00012 0.00015 -0.00026 -0.00006 0.00012 -0.00006 0.00006 -0.00005 0.00000 0.00000 -0.00011 0.00011 -0.00002 -0.00005 0.00008 0.00006 -0.00010 0.00004 -0.00004 0.00004 0.00000 0.00014 -0.00002 0.00013 0.00185 0.00168 0.00184 0.00100 0.00080 -0.00071 -0.00091 -0.00068 -0.00068 -0.00065 -0.00049 -0.00049 -0.00046 -0.00052 -0.00052 -0.00049 -0.00029 -0.00017 -0.00009 -0.00052 -0.00040 -0.00031 -0.00054 -0.00042 -0.00034 -0.00065 -0.00079 -0.00041 -0.00060 -0.00074 -0.00036 -0.00057 -0.00071 -0.00033 0.00042 0.00071 0.00061 0.00090 0.00007 0.00025 -0.00020 -0.00003 -0.00010 -0.00006 0.00019 0.00023 0.00013 0.00009 -0.00005 -0.00010 -0.00011 -0.00002 -0.00015 -0.00005 -0.00005 -0.00006 0.00000 -0.00002 0.00004 0.00005 -0.00005 -0.00004 2.40924 2.83107 2.61482 1.93050 2.92507 2.93034 2.93295 2.09096 2.08522 2.09222 2.08189 2.08835 2.08863 2.08895 2.08904 2.08257 2.86030 2.67982 2.68339 2.66505 2.06915 2.66964 2.07335 2.67453 2.07034 2.67226 2.07052 2.07063 2.18864 2.03302 2.05712 1.85647 1.91544 1.91822 1.92099 1.92335 1.92811 1.94050 1.91760 1.94297 1.88230 1.89942 1.87898 1.92407 1.93173 1.91601 1.89826 1.89957 1.89358 1.93306 1.91929 1.92113 1.89260 1.89808 1.89902 2.14836 2.11260 2.02216 2.04816 2.15561 2.07907 2.10330 2.05871 2.12113 2.10076 2.10787 2.07370 2.09644 2.09226 2.09448 2.09672 2.09171 2.09469 2.08983 2.09771 2.09558 -3.11750 -1.03994 1.08382 0.12734 2.20490 -1.95452 -0.03427 3.11902 3.00279 -0.12711 1.06365 -3.13715 -1.05733 -1.01027 1.07211 -3.13125 -3.14102 -1.05864 1.02118 1.06542 -1.03546 -3.12531 3.10285 1.00196 -1.08789 -1.05241 3.12989 1.04004 1.04744 3.13901 -1.05218 -0.99303 1.09855 -3.09264 -3.11956 -1.02798 1.06401 -0.37154 2.74126 2.75861 -0.41177 3.13685 0.00531 0.02274 -3.10881 -3.13073 -0.03391 -0.01841 3.07841 -0.00976 3.13530 3.12142 -0.01670 0.00111 3.13051 -3.09657 0.03282 -0.00779 -3.13778 3.13032 0.00034 0.01209 -3.14110 -3.11729 0.01271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000018 0.004007 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572013e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 7 23 4 5 6 14 15 16 17 18 19 20 21 22 8 9 10 11 24 12 25 13 26 13 27 28 1.275 1.4982 1.3837 1.0216 1.5478 1.5506 1.552 1.1065 1.1035 1.1071 1.1017 1.1051 1.1053 1.1054 1.1055 1.1021 1.5136 1.4181 1.42 1.4103 1.0949 1.4127 1.0972 1.4153 1.0956 1.4141 1.0957 1.0957 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 5 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 23 23 4 5 6 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 8 8 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 125.4069 116.4758 117.8734 106.3754 109.7514 109.894 110.0669 110.2015 110.4694 111.1839 109.8728 111.3217 107.8456 108.831 107.6568 110.2419 110.681 109.7881 108.7665 108.8231 108.4933 110.7561 109.9791 110.0683 108.4383 108.7656 108.7845 123.0853 121.0347 115.8765 117.3542 123.5003 119.125 120.5071 117.9583 121.5321 120.3646 120.7787 118.8081 120.1185 119.8808 120.0003 120.13 119.8517 120.0145 119.7409 120.1876 120.0681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 23 23 23 3 3 23 23 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 5 6 4 5 6 1 8 1 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 -178.6276 -59.583 62.0909 7.1903 126.2348 -112.0912 -2.0206 178.6608 172.0879 -7.2306 60.982 -179.7066 -60.5432 -57.856 61.4555 -179.3811 -179.9374 -60.626 58.5374 61.061 -59.3174 -179.0619 177.8096 57.4311 -62.3133 -60.2678 179.3538 59.6093 60.0507 179.8974 -60.2617 -56.8617 62.9849 -177.1742 -178.705 -58.8584 60.9826 -21.3117 157.0221 158.022 -23.6443 179.7243 0.2895 1.3148 -178.12 -179.3717 -1.9395 -1.0658 176.3664 -0.5669 179.6345 178.8474 -0.9513 0.0701 179.3661 -177.4122 1.8838 -0.4438 -179.778 179.3546 0.0204 0.6903 -179.9747 -178.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318034 0.000000 2.871117 1.451647 0.000000 4.356318 2.434777 1.532894 0.000000 3.063818 2.430903 1.532336 2.507642 0.000000 2.933549 2.434933 1.533057 2.504868 2.507698 0.000000 1.228133 1.382423 2.481185 3.755010 3.035118 2.971786 0.000000 2.344794 2.427778 3.797829 4.833956 4.386693 4.336365 1.485621 0.000000 2.801667 3.640933 4.902728 6.044628 5.458814 5.124979 2.467545 1.379535 0.000000 3.536705 2.808829 4.243782 4.928912 4.844274 5.106026 2.467673 1.379452 2.416087 0.000000 4.179761 4.782511 6.138010 7.149508 6.715109 6.442410 3.746562 2.388884 1.394804 2.789839 0.000000 4.704151 4.184019 5.625729 6.234854 6.225848 6.427416 3.746644 2.388795 2.789712 1.394863 2.416009 0.000000 4.960770 4.999752 6.440617 7.230808 7.040862 7.001989 4.243893 2.758272 2.415764 2.416100 1.394655 1.395050 0.000000 4.789977 2.700339 2.182344 1.096166 2.765549 3.470820 4.043556 4.938667 6.255866 4.758376 7.249970 6.005789 7.143548 0.000000 5.034941 3.396410 2.185968 1.095669 2.768529 2.769031 4.627825 5.822476 6.989661 5.994138 8.151941 7.316417 8.294135 1.771475 0.000000 4.731140 2.705311 2.182446 1.096375 3.472840 2.757872 4.011193 4.909671 6.055496 4.951445 7.076158 6.158042 7.120382 1.765199 1.772030 0.000000 2.469847 2.762256 2.203462 3.483887 1.094349 2.753873 2.839406 4.202100 5.077777 4.890720 6.377159 6.229224 6.868554 3.798306 3.767472 4.347290 0.000000 3.574128 2.668805 2.180732 2.791855 1.096479 3.471220 3.321712 4.440945 5.624884 4.623825 6.758156 5.950890 6.896340 2.600377 3.165986 3.793713 1.763933 0.000000 3.973341 3.387802 2.177875 2.725330 1.096220 2.797014 4.064550 5.455406 6.495813 5.914818 7.778384 7.300211 8.127228 3.065905 2.530970 3.746526 1.760036 1.769402 0.000000 3.318811 2.645948 2.183226 2.824568 3.468778 1.096405 3.166115 4.296921 4.986529 5.041479 6.218151 6.262405 6.770668 3.816366 3.219082 2.633642 3.738205 4.322823 3.829139 0.000000 3.903204 3.385627 2.175608 2.684343 2.831398 1.096721 4.028675 5.418550 6.213792 6.137660 7.537603 7.475045 8.090006 3.716053 2.492758 2.998200 3.187699 3.839916 2.679801 1.767893 0.000000 2.356904 2.814875 2.210582 3.481026 2.724699 1.093574 2.835153 4.222478 4.790589 5.222450 6.165885 6.507143 6.907544 4.348790 3.742671 3.808343 2.516586 3.740945 3.078272 1.767356 1.751544 0.000000 3.210224 1.014323 2.115076 2.479307 3.176736 3.165679 2.089832 2.584733 3.877842 2.487074 4.804856 3.772961 4.763008 2.494746 3.562200 2.490411 3.671404 3.183532 4.071382 3.145964 4.041218 3.713707 0.000000 2.567287 3.990830 5.044091 6.326254 5.541880 4.976631 2.699689 2.161393 1.085871 3.406132 2.144116 3.875476 3.393535 6.688074 7.173770 6.367997 5.010409 5.880388 6.504879 4.858930 6.023392 4.443789 4.434563 0.000000 3.880869 2.556367 3.866754 4.299234 4.425490 4.981375 2.725325 2.175461 3.414379 1.084913 3.873588 2.126932 3.382047 3.939182 5.363459 4.386568 4.681697 4.042947 5.447156 5.004590 5.921647 5.275638 2.010556 4.326206 0.000000 4.859423 5.737165 7.038546 8.109616 7.597639 7.191821 4.619665 3.376053 2.154170 3.875928 1.086089 3.400165 2.153785 8.271591 9.085508 8.014228 7.169527 7.703441 8.640043 6.930448 8.275144 6.812590 5.820225 2.465947 4.959581 0.000000 5.647538 4.835984 6.232400 6.635386 6.815943 7.170290 4.620200 3.376235 3.875847 2.154619 3.399961 1.086162 2.153893 6.253991 7.720030 6.532362 6.933075 6.409262 7.862746 7.004624 8.176019 7.357023 4.261050 4.961606 2.441160 4.296667 0.000000 6.025638 6.057772 7.504206 8.237150 8.104870 8.069011 5.329980 3.844360 3.400019 3.400265 2.153955 2.154191 1.086088 8.105397 9.311890 8.084242 7.935429 7.917747 9.193137 7.797823 9.156358 7.978726 5.759063 4.288015 4.272374 2.480592 2.480372 0.000000 1.9220497 0.4253178 0.3820992 -9.90949 -9.90852 -9.90801 -9.90627 -9.90326 -9.89089 -9.86984 -9.86753 -0.96054 -0.85327 -0.79554 -0.72788 -0.69063 -0.68735 -0.62884 -0.61478 -0.58586 -0.55774 -0.53422 -0.51351 -0.48868 -0.43827 -0.42486 -0.41394 -0.40373 -0.39423 -0.38462 -0.37835 -0.37289 -0.35087 -0.34793 -0.34048 -0.32268 -0.32179 -0.31362 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13241 0.85926 0.96617 0.84889 1.31693 1.06310 1.03697 0.42822 0.23439 0.37073 1.15913 0.83109 0.82061 0.73374 0.96799 0.99966 1.15915 0.12254 0.18235 0.46807 1.17437 0.81410 0.74059 0.41130 0.76310 0.89586 0.90143 -0.00136 -0.03819 0.00705 1.17422 0.81423 0.72548 0.70666 0.92226 0.88361 0.92105 0.24961 0.16585 0.20700 1.17422 0.81426 0.72593 0.68756 0.92091 0.94096 0.86550 0.20961 0.25065 0.13166 1.17421 0.81427 0.72536 0.68897 0.92032 0.91192 0.89636 0.20809 0.19269 0.19341 1.17443 0.81396 0.79098 0.20441 0.92239 0.85428 0.75983 0.05314 0.07367 0.15295 1.17428 0.81376 0.75761 0.43060 0.92083 0.93418 0.79407 -0.06841 -0.22942 0.19220 1.17434 0.81397 0.75440 0.54147 0.92628 0.95539 0.75688 0.04383 0.19402 0.21302 1.17431 0.81398 0.75062 0.53587 0.93776 0.93076 0.78113 0.12480 0.09905 0.24128 1.17438 0.81411 0.75692 0.50906 0.93563 0.92886 0.76044 0.05621 0.05477 0.23942 1.17438 0.81409 0.75555 0.50882 0.92401 0.93856 0.76288 -0.01216 0.15426 0.23316 1.17439 0.81413 0.75819 0.50391 0.94432 0.91812 0.76015 0.15020 -0.01321 0.22561 0.51460 0.26765 0.51263 0.25337 0.51424 0.26443 0.51075 0.21573 0.51444 0.27563 0.51480 0.27560 0.51420 0.27470 0.51504 0.27673 0.50972 0.21162 0.49942 0.18651 0.51466 0.20944 0.52241 0.24852 0.52033 0.24313 0.52096 0.24613 0.52016 0.24389 0.1996 -3.3835 -1.1422 3.5766 -66.9942 -76.9103 -81.6115 3.2622 0.0194 -2.6281 8.1778 -1.7383 -6.4395 3.2622 0.0194 -2.6281 52.9992 -7.1752 2.3165 25.5725 0.6724 -4.7393 4.0625 2.1342 -2.6048 -4.2574 -2926.1742 -607.9783 -284.4238 -11.6183 -22.5001 -7.0871 -12.4670 1.0372 7.8563 -606.3196 -620.3955 -155.3896 -8.4118 -0.9704 0.6780 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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337969 0.000000 2.951899 1.498178 0.000000 4.425046 2.438788 1.547786 0.000000 3.116897 2.493816 1.550624 2.539107 0.000000 3.130581 2.497143 1.552015 2.542332 2.548801 0.000000 1.274974 1.383658 2.561467 3.783172 3.115977 3.139794 0.000000 2.430272 2.456293 3.892512 4.843517 4.489298 4.522091 1.513562 0.000000 2.860502 3.702953 5.036060 6.125482 5.558590 5.378065 2.504852 1.418082 0.000000 3.702347 2.944159 4.419989 4.977593 5.064482 5.326928 2.584522 1.419990 2.446935 0.000000 4.260633 4.886610 6.302959 7.254915 6.852389 6.708299 3.815254 2.455662 1.410270 2.825386 0.000000 4.867127 4.342249 5.824910 6.318493 6.459271 6.670455 3.869584 2.457713 2.824496 1.412740 2.447126 0.000000 5.094646 5.146757 6.638044 7.340471 7.241515 7.268978 4.352446 2.840369 2.448486 2.449708 1.415310 1.414089 0.000000 4.805436 2.703468 2.204013 1.106480 2.781288 3.515611 4.027251 4.894816 6.269174 4.767404 7.294822 6.055196 7.207262 0.000000 5.129235 3.409776 2.185039 1.103451 2.789351 2.785939 4.680731 5.857500 7.097173 6.062707 8.279308 7.414461 8.420616 1.786120 0.000000 4.813112 2.702145 2.206251 1.107137 3.514466 2.792618 4.038551 4.911631 6.153616 4.957893 7.194900 6.206728 7.220012 1.800241 1.784505 0.000000 2.451792 2.755068 2.190944 3.500143 1.101685 2.795566 2.858360 4.256618 5.109706 5.071097 6.445446 6.415715 7.010368 3.787733 3.805102 4.364449 0.000000 3.626157 2.749200 2.199094 2.770364 1.105092 3.515394 3.401480 4.541139 5.712464 4.857569 6.892092 6.202514 7.105891 2.553055 3.122854 3.794317 1.793958 0.000000 4.026840 3.451476 2.187820 2.796703 1.105292 2.784717 4.148142 5.562592 6.602465 6.138816 7.920993 7.540314 8.334057 3.144974 2.592045 3.814622 1.794755 1.793814 0.000000 3.655749 2.760264 2.201501 2.771011 3.515896 1.105390 3.447932 4.606219 5.419033 5.325064 6.655440 6.582939 7.163562 3.797612 3.110093 2.562612 3.815622 4.369992 3.794602 0.000000 4.031338 3.455840 2.191660 2.809063 2.782004 1.105507 4.164117 5.588401 6.447660 6.359923 7.794080 7.724698 8.358132 3.821346 2.598756 3.169542 3.133075 3.796156 2.560137 1.793611 0.000000 2.462360 2.750073 2.190224 3.501370 2.799279 1.102050 2.875117 4.280815 4.898241 5.326713 6.277938 6.620417 7.027433 4.362537 3.804988 3.793901 2.593982 3.814486 3.147651 1.794486 1.794794 0.000000 3.226020 1.021571 2.157034 2.461486 3.268386 3.182580 2.068768 2.567030 3.911435 2.571984 4.888733 3.903448 4.888401 2.517877 3.552134 2.430456 3.694200 3.311702 4.166327 3.169857 4.103763 3.608502 0.000000 2.509049 3.976325 5.104370 6.369640 5.533947 5.190905 2.653832 2.160035 1.094935 3.427819 2.191542 3.918966 3.450655 6.653936 7.246276 6.454350 4.921383 5.853139 6.504964 5.298392 6.209370 4.515235 4.409220 0.000000 4.049779 2.688830 4.028069 4.304379 4.667991 5.156249 2.835128 2.194216 3.448392 1.097150 3.921582 2.166422 3.434870 3.919436 5.387654 4.321316 4.894216 4.316337 5.693344 5.188141 6.105578 5.359731 2.092209 4.340197 0.000000 4.914509 5.836617 7.200054 8.229690 7.712612 7.465701 4.679170 3.446312 2.174545 3.920954 1.095578 3.440585 2.180365 8.326141 9.228382 8.161632 7.207149 7.812453 8.759122 7.401086 8.538398 6.926513 5.907535 2.528814 5.017029 0.000000 5.828485 5.014783 6.445712 6.720704 7.082203 7.407118 4.757315 3.448653 3.920040 2.176529 3.440882 1.095670 2.179494 6.319016 7.814827 6.567486 7.157025 6.704256 8.138504 7.288706 8.427285 7.472812 4.419035 5.014359 2.487032 4.347263 0.000000 6.164763 6.220251 7.715438 8.362272 8.319152 8.345209 5.448020 3.936095 3.441773 3.442424 2.182498 2.180117 1.095726 8.188416 9.451622 8.199915 8.088868 8.144445 9.414234 8.199746 9.437672 8.104194 5.906163 4.360613 4.336347 2.514073 2.511184 0.000000 1.8611935 0.4040869 0.3619737 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= 158 158 158 158 158 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 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= 5480 LenP2D= 18583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.081104547111 -557.083072576320 -0.001968029209 -557.273511906330 -0.190439330010 -556.723761370462 0.549750535868 -557.361487816327 -0.637726445865 -557.408009076598 -0.046521260272 -557.409939919436 -0.001930842838 -557.409992660047 -0.000052740610 -557.410003849623 -0.000011189576 -557.410050365357 -0.000046515735 -557.410049798850 0.000000566507 -557.410050703159 -0.000000904309 -557.410050731783 -0.000000028624 -557.410050757813 -0.000000026030 -557.410050759478 -0.000000001665 -557.410050759511 -0.000000000033 -557.410050759507 0.000000000003 -557.410050760 17 5.554326840459e+02 -2.862609839934e+03 9.672669574646e+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. 7.85432823e-02 -1.33116129e+00 -4.49357874e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024150488 0.057554979 0.015723500 0.009427243 -0.000931046 -0.000327031 -0.017665574 0.010388730 0.003167106 0.004128351 -0.004583124 -0.001358514 -0.006733871 0.000491644 0.010660535 -0.009726022 0.007861392 -0.008758559 0.017782502 -0.042076343 -0.013054343 -0.033883557 -0.002613436 -0.000555135 0.017149253 0.017832336 -0.005047169 0.016084918 -0.023500470 0.002990341 0.007423921 0.009169438 -0.002396032 0.004628511 -0.012789888 0.002196315 0.013101155 -0.004343069 -0.001053184 0.000870722 -0.005411073 0.005641193 -0.003700549 0.002125110 0.000663106 0.001039292 -0.000653446 -0.007531942 0.004477382 0.004443683 -0.002070000 0.001453816 -0.005769678 0.003077262 -0.006768616 -0.000236424 -0.000916449 0.002447369 -0.002210616 -0.005582716 -0.006999885 -0.001933387 -0.000435738 0.005364293 0.001553899 0.004307110 0.004855979 -0.002199502 -0.002072972 -0.007039245 0.003580564 0.001197795 -0.006862024 -0.002280391 0.002264312 0.004489562 0.004478120 -0.001513242 0.002350070 -0.006199268 0.001145314 0.006455493 -0.001748735 -0.000360860 0.057554979 0.011545462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.424922991766 -557.424938992022 -0.000016000256 -557.424938351200 0.000000640822 -557.424939128872 -0.000000777672 -557.424939146791 -0.000000017920 -557.424939152602 -0.000000005811 -557.424939152969 -0.000000000367 -557.424939152985 -0.000000000016 -557.424939152981 0.000000000004 -557.424939153 9 5.545086593799e+02 -2.830326601024e+03 9.516849743850e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.723992 -14.021067 -9.995802 -9.954276 -9.922218 -9.919207 -9.915877 -9.915425 -9.912526 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13250 0.85920 0.96915 0.86910 1.30273 1.03511 1.04182 0.44466 0.25256 0.38603 1.15920 0.83107 0.82161 0.75098 0.95686 0.99962 1.14172 0.13088 0.19354 0.45526 1.17448 0.81408 0.74024 0.44469 0.73220 0.88758 0.89533 0.01415 -0.03356 0.01330 1.17426 0.81425 0.72442 0.71436 0.91983 0.87298 0.91577 0.24888 0.15652 0.21308 1.17425 0.81429 0.72491 0.69796 0.91614 0.93827 0.85589 0.20097 0.24187 0.13023 1.17425 0.81429 0.72473 0.69760 0.91592 0.90629 0.88661 0.20004 0.19364 0.17675 1.17452 0.81401 0.78851 0.25119 0.90289 0.84114 0.74877 0.06129 0.07088 0.16178 1.17437 0.81387 0.75325 0.48355 0.90003 0.91812 0.78044 -0.06666 -0.23448 0.22117 1.17440 0.81401 0.75545 0.56236 0.91621 0.95215 0.73622 0.03367 0.18826 0.21933 1.17439 0.81403 0.75061 0.55766 0.92630 0.91817 0.76638 0.11457 0.09094 0.25006 1.17442 0.81415 0.75605 0.52484 0.92730 0.92439 0.75276 0.05640 0.04676 0.24589 1.17442 0.81414 0.75541 0.52087 0.91126 0.93552 0.75742 -0.01064 0.13856 0.24153 1.17444 0.81416 0.75822 0.52355 0.93749 0.91170 0.74772 0.14302 -0.01965 0.23768 0.51002 0.27039 0.50969 0.26067 0.51019 0.27455 0.50639 0.22160 0.51068 0.28202 0.51063 0.28489 0.51082 0.28465 0.51046 0.28554 0.50622 0.22246 0.49816 0.19278 0.50983 0.21611 0.51719 0.26565 0.51552 0.25322 0.51587 0.25624 0.51555 0.25308 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.292888 -0.440730 0.317495 -0.754346 -0.694778 -0.690117 0.185022 0.256341 -0.352060 -0.363100 -0.222956 -0.238490 -0.228337 0.219600 0.229638 0.215265 0.272015 0.207298 0.204475 0.204530 0.204005 0.271316 0.309057 0.274061 0.217165 0.231260 0.227892 0.231368 0.00000 2.82678998e-02 -1.40181971e+00 -4.70679366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0718 -3.5631 -1.1963 3.7592 -65.3015 -77.6692 -82.3612 3.1973 0.3210 -2.0195 9.8091 -2.5586 -7.2506 3.1973 0.3210 -2.0195 51.4013 -9.4672 2.0342 26.5498 0.2964 -3.4254 1.0313 1.0852 -2.5588 -2.3562 -3051.5381 -637.5558 -282.1027 0.3900 -26.2222 7.4682 -20.3326 -1.9953 -3.7584 -635.9428 -655.3825 -161.8925 -7.6059 -2.0196 7.9151 0 -557.4249392 4.018E-9 3.832E-5 7.2928391,-1.9022218,-5.3906172,2.3770935,0.2386799,-1.5014223 C01 [X(C11H15N1O1)] 0.0282679 -1.4018197 -0.4706794 @ 0.000021615 -0.000071908 -0.000003229 -0.000051675 -0.000113714 0.000054543 0.000036670 0.000094404 -0.000029197 -0.000010876 -0.000056580 -0.000023833 -0.000043505 0.000034650 0.000051215 -0.000087646 0.000073927 0.000016191 -0.000020945 0.000178924 0.000004644 -0.000051956 -0.000068399 0.000022300 0.000034420 -0.000004151 -0.000023975 0.000081149 -0.000034264 -0.000008890 0.000017921 -0.000020580 0.000008505 -0.000026975 0.000033084 0.000002833 0.000000721 0.000008736 -0.000003385 0.000001916 -0.000000834 0.000000809 -0.000003516 0.000010724 0.000005497 -0.000000931 0.000006023 -0.000005924 0.000028247 -0.000004966 -0.000001204 0.000001441 -0.000005677 0.000004649 0.000024870 -0.000013047 -0.000022322 0.000020410 0.000012493 -0.000020023 0.000024206 -0.000045765 0.000004042 0.000038420 -0.000014520 -0.000022988 0.000032781 0.000012321 -0.000023240 -0.000008465 0.000004686 0.000013025 -0.000037451 0.000005953 -0.000003930 -0.000006682 0.000001114 0.000002399 -0.000014015 -0.000010554 0.000001835 -0.000000151 -0.000012082 -0.000000348 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138622 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25848.inp" -scrdir="/scratch/" chk=000138622-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 000138622 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000038 0.025215 0.007187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.7080477951 160 372 160 48 48 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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337968 0.000000 2.951898 1.498178 0.000000 4.425046 2.438788 1.547787 0.000000 3.116897 2.493815 1.550624 2.539106 0.000000 3.130579 2.497143 1.552015 2.542333 2.548801 0.000000 1.274974 1.383658 2.561467 3.783172 3.115977 3.139793 0.000000 2.430272 2.456293 3.892512 4.843517 4.489299 4.522091 1.513562 0.000000 2.860503 3.702953 5.036060 6.125482 5.558589 5.378064 2.504852 1.418082 0.000000 3.702347 2.944159 4.419988 4.977592 5.064482 5.326928 2.584521 1.419990 2.446935 0.000000 4.260633 4.886610 6.302959 7.254915 6.852388 6.708299 3.815254 2.455662 1.410270 2.825386 0.000000 4.867127 4.342249 5.824910 6.318494 6.459271 6.670455 3.869585 2.457713 2.824496 1.412741 2.447126 0.000000 5.094646 5.146757 6.638044 7.340471 7.241514 7.268978 4.352446 2.840369 2.448486 2.449709 1.415311 1.414088 0.000000 4.805436 2.703468 2.204013 1.106480 2.781287 3.515611 4.027251 4.894816 6.269174 4.767403 7.294822 6.055197 7.207262 0.000000 5.129235 3.409777 2.185040 1.103451 2.789352 2.785940 4.680731 5.857501 7.097173 6.062707 8.279308 7.414462 8.420616 1.786120 0.000000 4.813111 2.702145 2.206251 1.107137 3.514465 2.792619 4.038551 4.911631 6.153616 4.957892 7.194900 6.206728 7.220012 1.800241 1.784504 0.000000 2.451792 2.755068 2.190944 3.500142 1.101685 2.795565 2.858360 4.256619 5.109707 5.071097 6.445446 6.415716 7.010369 3.787732 3.805102 4.364448 0.000000 3.626157 2.749200 2.199094 2.770364 1.105092 3.515393 3.401480 4.541139 5.712464 4.857569 6.892092 6.202515 7.105891 2.553055 3.122855 3.794316 1.793958 0.000000 4.026839 3.451476 2.187820 2.796703 1.105292 2.784716 4.148141 5.562592 6.602464 6.138815 7.920993 7.540315 8.334057 3.144974 2.592046 3.814622 1.794755 1.793814 0.000000 3.655748 2.760264 2.201501 2.771011 3.515896 1.105390 3.447932 4.606219 5.419033 5.325063 6.655439 6.582939 7.163562 3.797612 3.110094 2.562613 3.815621 4.369992 3.794602 0.000000 4.031338 3.455840 2.191660 2.809063 2.782004 1.105508 4.164118 5.588402 6.447660 6.359923 7.794080 7.724699 8.358132 3.821346 2.598757 3.169542 3.133074 3.796155 2.560137 1.793612 0.000000 2.462359 2.750073 2.190223 3.501370 2.799279 1.102050 2.875117 4.280815 4.898242 5.326713 6.277938 6.620417 7.027433 4.362537 3.804988 3.793901 2.593981 3.814486 3.147651 1.794486 1.794795 0.000000 3.226019 1.021571 2.157034 2.461486 3.268386 3.182579 2.068767 2.567030 3.911434 2.571983 4.888733 3.903449 4.888401 2.517878 3.552134 2.430457 3.694200 3.311702 4.166327 3.169857 4.103763 3.608502 0.000000 2.509049 3.976325 5.104370 6.369640 5.533947 5.190904 2.653832 2.160035 1.094936 3.427819 2.191542 3.918966 3.450655 6.653936 7.246277 6.454350 4.921383 5.853139 6.504964 5.298391 6.209370 4.515235 4.409220 0.000000 4.049779 2.688830 4.028069 4.304379 4.667991 5.156249 2.835129 2.194216 3.448392 1.097150 3.921582 2.166422 3.434870 3.919436 5.387654 4.321315 4.894216 4.316337 5.693343 5.188140 6.105578 5.359731 2.092208 4.340198 0.000000 4.914509 5.836617 7.200054 8.229690 7.712612 7.465701 4.679170 3.446312 2.174545 3.920955 1.095579 3.440586 2.180366 8.326141 9.228383 8.161632 7.207150 7.812454 8.759122 7.401085 8.538399 6.926513 5.907535 2.528813 5.017030 0.000000 5.828485 5.014783 6.445711 6.720704 7.082202 7.407118 4.757315 3.448653 3.920039 2.176529 3.440882 1.095669 2.179493 6.319016 7.814827 6.567486 7.157025 6.704256 8.138503 7.288705 8.427285 7.472812 4.419035 5.014359 2.487032 4.347263 0.000000 6.164763 6.220251 7.715438 8.362272 8.319152 8.345209 5.448020 3.936095 3.441773 3.442425 2.182498 2.180117 1.095726 8.188417 9.451623 8.199915 8.088868 8.144445 9.414234 8.199746 9.437672 8.104194 5.906163 4.360613 4.336348 2.514073 2.511185 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,8,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8611937 0.4040869 0.3619737 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= 5480 LenP2D= 18583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 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 -557.109029949202 -557.051281743347 0.057748205855 -557.269633450351 -0.218351707004 -557.314355397267 -0.044721946915 -557.417338046801 -0.102982649535 -557.423827578677 -0.006489531875 -557.424693607329 -0.000866028652 -557.424820316869 -0.000126709540 -557.424831987680 -0.000011670811 -557.424926228190 -0.000094240510 -557.424926399041 -0.000000170850 -557.424926481645 -0.000000082604 -557.424926532896 -0.000000051250 -557.424926545546 -0.000000012651 -557.424926546286 -0.000000000740 -557.424926546475 -0.000000000188 -557.424926546500 -0.000000000026 -557.424926546496 0.000000000004 -557.424926546 18 5.545087485574e+02 -2.830326852435e+03 9.516851295361e+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= 6.18D-15 1.15D-09 XBig12= 2.76D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 9.33D+01 2.23D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.74D-01 8.16D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 6.99D-05 8.02D-04. 45 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 1.49D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.37D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 4.73D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.440 -1.252 127.519 3.282 2.890 78.096 282.739 -3.814 273.477 9.588 2.411 119.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.600S 2017-07-12T12:58:03.000+02:00 -18.72399 -14.02107 -9.99580 -9.95428 -9.92221 -9.91920 -9.91587 -9.91542 -9.91252 -9.90894 -9.89590 -9.87668 -9.87652 -0.93616 -0.84170 -0.78350 -0.72536 -0.68599 -0.68171 -0.62706 -0.61370 -0.58221 -0.55379 -0.53165 -0.50598 -0.48287 -0.43855 -0.42253 -0.40852 -0.40021 -0.39211 -0.38120 -0.37929 -0.36707 -0.35023 -0.34543 -0.33670 -0.32703 -0.32033 -0.31473 -0.31178 -0.30514 -0.29472 -0.29272 -0.23485 -0.23070 -0.21208 -0.19429 -0.06899 -0.04522 0.01155 0.05366 0.08715 0.09754 0.10196 0.11108 0.11874 0.12486 0.12706 0.12919 0.13710 0.15506 0.15778 0.16296 0.16463 0.17026 0.17424 0.19199 0.19578 0.20319 0.21022 0.21224 0.22074 0.24292 0.26253 0.26493 0.26703 0.28009 0.28222 0.28578 0.29599 0.29878 0.30742 0.31848 0.33212 0.33915 0.34990 0.35370 0.36433 0.37163 0.37790 0.38313 0.38907 0.39262 0.39573 0.40522 0.41264 0.42033 0.43753 0.44332 0.46554 0.47378 0.49033 0.49893 0.51791 0.52859 0.54377 0.58507 0.60822 0.61089 0.62179 0.65012 0.66314 0.69696 0.72234 0.75686 0.80550 0.80949 0.85208 0.86477 0.90540 0.92365 0.94390 0.94479 0.96095 0.97035 0.97675 1.01290 1.03597 1.04394 1.06922 1.09301 1.12547 1.13600 1.14003 1.16111 1.17984 1.18590 1.21232 1.24308 1.25197 1.26122 1.28529 1.31424 1.47596 1.49314 1.72324 22.28520 22.49963 22.51343 22.54857 22.59315 22.63324 22.63415 22.64751 22.66551 22.67414 22.76980 31.52273 41.58464 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.292884 -0.440685 0.317442 -0.754358 -0.694714 -0.690040 0.185020 0.256335 -0.352020 -0.363127 -0.222955 -0.238480 -0.228346 0.219587 0.229618 0.215276 0.272008 0.207281 0.204448 0.204525 0.203995 0.271305 0.309059 0.274031 0.217164 0.231262 0.227883 0.231370 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 N C C C C C C C C C C C -0.292884 -0.131626 0.317442 -0.089877 -0.010977 -0.010216 0.185020 0.256335 -0.077988 -0.145963 0.008306 -0.010597 0.003024 0.00000 -3.34081965e-02 1.42079292e+00 -4.09566831e-01 1.76439947e+02 -1.25202531e+00 1.27518874e+02 3.28161364e+00 2.88955459e+00 7.80964951e+01 -9.3480 -2.6994 -0.0004 0.0004 0.0005 5.2356 35.6668 55.0007 97.5487 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 35.6085 54.9867 97.5338 116.5140 177.3769 190.7219 214.7900 247.6172 259.4444 274.0921 316.4508 336.7031 385.8297 403.1216 418.3246 445.1496 467.4279 504.6786 514.9248 614.8669 657.9251 690.1353 704.1689 755.5776 793.1692 847.9712 855.4723 909.7982 916.2389 924.9325 935.8005 953.2204 982.9499 989.3158 1004.4044 1025.9945 1035.0666 1038.3977 1081.6317 1122.2598 1172.5398 1188.5756 1216.9142 1231.9309 1235.6834 1289.2499 1314.3404 1371.6953 1375.5386 1383.7187 1399.6552 1431.2130 1449.4021 1456.0220 1465.9578 1473.0393 1476.6929 1485.0909 1495.3864 1502.2564 1571.7322 1603.8741 1610.4301 2971.9503 2982.5260 2987.2139 3063.3529 3076.1572 3080.6023 3091.7292 3105.0371 3109.2902 3114.1253 3130.2018 3143.1623 3156.8158 3168.5594 3540.6460 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5.4273 5.4483 6.0821 6.1332 6.1478 6.1831 6.2483 6.2631 6.2137 6.2742 6.3566 6.4327 6.5095 7.9546 0.7201 2.2631 1.1421 5.4407 1.3951 0.2222 5.9416 0.1191 0.0954 1.1219 7.9282 0.9028 2.5896 0.1136 1.7107 2.2098 1.5037 1.7276 75.9599 0.5549 10.9800 4.2684 102.7738 0.2024 18.5350 7.6611 4.0540 1.6448 0.6200 5.0929 2.1806 0.6475 1.4712 0.4259 1.6489 7.6838 0.0412 0.0346 15.3747 0.3570 0.8225 5.7638 30.2267 70.6433 40.9538 116.9206 2.5970 34.1893 40.3569 1.1954 48.2544 7.4870 0.7005 189.7185 3.7840 1.0132 22.0000 9.5594 147.0603 14.1382 75.2067 49.8626 3.1772 24.5301 36.4226 30.0878 26.3646 32.2766 25.8528 63.9152 3.1698 16.1159 11.1399 1.5912 23.8751 17.3749 21.4096 10.9359 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 -0.01 -0.02 -0.02 -0.01 0.00 -0.02 -0.03 -0.02 -0.15 0.01 0.14 0.01 -0.01 -0.09 0.07 0.00 -0.02 0.04 0.00 -0.02 0.02 0.01 0.02 -0.17 0.00 -0.04 0.20 0.02 0.04 -0.20 0.01 -0.02 0.18 0.02 0.02 -0.03 -0.03 0.04 -0.22 -0.03 0.00 -0.16 -0.04 -0.12 -0.18 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