Gaussian 09 GINC-KIMIK2109 CBGUSER 000152229 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11154.inp" -scrdir="/scratch/" chk=000152229.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152229 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 7 8 23 3 5 6 9 4 8 7 10 15 16 17 18 19 20 11 21 14 22 12 24 13 25 13 26 27 28 29 1.3766 1.3691 1.0106 1.4771 1.5752 1.5723 1.5528 1.4231 1.3758 1.3966 1.4089 1.0966 1.0969 1.097 1.097 1.0965 1.0946 1.3994 1.0811 1.3392 1.0907 1.3997 1.0851 1.3977 1.0848 1.3936 1.0867 1.0871 1.085 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 3 3 3 5 5 6 2 2 4 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 1 1 3 2 2 14 4 4 12 7 7 13 10 10 13 11 11 12 9 9 28 1 1 1 2 2 2 2 2 2 3 3 3 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 14 14 14 8 23 23 5 6 9 6 9 9 4 8 8 7 10 10 15 16 17 16 17 17 18 19 20 19 20 20 4 11 11 3 21 21 14 22 22 12 24 24 13 25 25 13 26 26 12 27 27 28 29 29 110.1803 124.8625 124.9572 115.7039 111.1407 111.4657 103.9427 102.9284 111.1916 126.5628 125.7157 107.7214 107.0576 134.1678 118.7746 110.835 111.7296 111.2706 107.668 107.4307 107.7133 110.3248 111.7795 112.2705 107.5217 106.9942 107.7096 107.1148 130.2284 122.6568 107.9258 119.9109 132.1633 128.8163 114.8038 116.3794 119.2001 121.7269 119.073 117.554 121.4607 120.9854 120.7778 119.533 119.6891 121.0368 119.4066 119.5566 120.0414 122.5794 117.379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 23 23 7 7 23 23 5 5 6 6 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 5 5 6 6 2 2 8 8 2 2 4 4 3 3 10 10 3 3 7 7 1 1 4 4 2 2 22 22 4 4 24 24 7 7 25 25 10 10 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 4 11 4 11 3 21 3 21 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 14 22 14 22 14 22 7 10 7 10 1 21 1 21 1 11 1 11 12 24 12 24 13 25 13 25 28 29 28 29 13 26 13 26 12 27 12 27 11 27 11 27 -0.0211 179.9833 179.988 -0.0076 -0.0156 -179.9741 179.9753 0.0168 177.0365 -2.8598 -64.7447 115.359 59.9017 -119.9946 61.1595 -178.7579 -58.3187 -60.9759 59.1067 179.5459 -177.0248 -56.9422 63.4971 -58.0692 -177.6554 61.1725 67.0399 -52.5463 -173.7184 177.13 57.5438 -63.6283 -119.9976 59.7401 115.3614 -64.9008 4.6203 -175.6419 -179.9697 0.0497 -0.058 179.9613 179.9579 -0.0906 0.0453 179.9968 0.0481 -179.9559 -179.9677 0.0283 179.9336 -0.0325 -0.0453 179.9886 179.9976 -0.0115 0.0026 179.9935 179.8508 0.012 0.1166 -179.7222 0.0326 -179.9772 179.9996 -0.0102 -0.0163 179.9908 179.9927 -0.0002 -0.0013 179.9916 -179.9914 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6226 LenP2D= 21464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00238 0.00367 0.00527 0.01465 0.01576 0.01930 0.02012 0.02024 0.02052 0.02062 0.02092 0.02108 0.02128 0.02136 0.02146 0.02166 0.02217 0.02917 0.03084 0.04813 0.05368 0.05409 0.05561 0.05597 0.05659 0.06764 0.15126 0.15445 0.15689 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16038 0.16114 0.16226 0.16308 0.16871 0.22006 0.22118 0.22777 0.23856 0.24398 0.24782 0.25742 0.26491 0.26646 0.29534 0.32126 0.34028 0.34045 0.34079 0.34143 0.34150 0.34325 0.34796 0.35164 0.35209 0.35404 0.35432 0.35510 0.35702 0.36166 0.39146 0.40049 0.41485 0.44126 0.45384 0.45888 0.45998 0.46566 0.47612 0.50104 0.51376 0.57980 RFO step: Lambda=-1.09622030D-07. 1 2 3 0.00188633 0.00000128 0.00000000 0.00000072 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.64325 2.65179 1.92199 2.89428 2.94600 2.93724 2.89975 2.75975 2.63836 2.72354 2.68877 2.09072 2.08628 2.08945 2.08713 2.08996 2.08604 2.66934 2.05541 2.56284 2.08217 2.66062 2.06781 2.66270 2.07115 2.69601 2.07071 2.07087 2.07109 2.07099 1.90522 2.19036 2.18761 1.92857 1.91415 1.89843 1.89357 1.86548 1.96331 2.21735 2.21163 1.85388 1.87581 2.34213 2.06524 1.93375 1.91658 1.94476 1.88763 1.89344 1.88611 1.91542 1.93680 1.94884 1.88773 1.88053 1.89260 1.87016 2.26940 2.14362 1.91969 2.10275 2.26074 2.22496 1.98386 2.07419 2.08019 2.10252 2.10025 2.04924 2.12309 2.11086 2.11680 2.08739 2.07899 2.11127 2.08641 2.08550 2.11282 2.13599 2.03437 -0.00175 -3.14130 3.13855 -0.00100 -0.00162 3.13804 3.14127 -0.00225 3.03882 -0.13402 -1.15769 1.95266 0.99614 -2.17670 1.05967 -3.13941 -1.05024 -1.03938 1.04472 3.13389 3.12261 -1.07648 1.01269 -1.04446 -3.12986 1.03958 1.06353 -1.02186 -3.13561 3.12355 1.03815 -1.07559 -2.22529 0.93686 1.97537 -1.14567 -0.10115 3.06100 3.11030 -0.03665 -0.00521 3.13102 -3.11140 0.03235 0.00422 -3.13521 0.00429 -3.13916 -3.13293 0.00680 3.14098 -0.02355 -0.00642 3.11223 3.13766 -0.00268 -0.00161 3.14123 -3.11564 0.03028 0.00446 -3.13281 0.00122 3.13812 -3.11746 0.01944 -0.00387 -3.14117 3.13649 -0.00081 0.00414 3.14145 -3.13278 0.00453 0.00003 0.00007 0.00002 -0.00007 0.00000 0.00004 0.00000 0.00003 0.00008 0.00008 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00020 0.00010 0.00000 -0.00006 -0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00012 -0.00008 0.00031 -0.00001 -0.00018 -0.00016 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00005 0.00003 0.00001 -0.00005 -0.00009 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00006 -0.00004 0.00009 -0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00009 -0.00012 -0.00023 0.00003 -0.00028 0.00018 -0.00014 -0.00087 -0.00128 -0.00087 -0.00128 -0.00091 -0.00133 0.00009 0.00008 0.00017 0.00013 0.00012 0.00020 0.00043 0.00042 0.00050 0.00027 0.00026 0.00027 0.00036 0.00035 0.00036 0.00004 0.00003 0.00004 -0.00017 -0.00037 -0.00038 -0.00058 -0.00016 -0.00036 -0.00026 -0.00002 0.00009 0.00033 0.00027 0.00062 -0.00007 0.00028 -0.00007 0.00003 -0.00026 -0.00016 -0.00009 0.00004 0.00016 0.00030 0.00017 0.00016 0.00004 0.00003 -0.00003 0.00001 0.00018 0.00021 -0.00005 -0.00003 -0.00018 -0.00016 0.00008 0.00008 0.00009 0.00009 -0.00007 -0.00008 -0.00010 -0.00010 0.00004 0.00013 0.00004 -0.00015 -0.00003 0.00019 0.00004 0.00005 0.00013 0.00015 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00007 -0.00001 0.00004 0.00002 0.00003 0.00005 0.00004 0.00002 0.00004 0.00000 -0.00012 0.00004 0.00008 0.00002 0.00004 0.00003 -0.00010 -0.00012 0.00012 0.00009 0.00007 -0.00017 0.00010 -0.00011 0.00000 -0.00003 -0.00014 -0.00017 0.00010 0.00009 0.00018 0.00005 -0.00001 -0.00030 0.00014 -0.00002 0.00015 0.00001 0.00002 -0.00003 0.00017 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0.00003 0.00005 0.00004 0.00003 0.00004 0.00001 -0.00009 0.00000 0.00009 0.00014 -0.00004 0.00034 -0.00011 -0.00030 -0.00004 0.00009 0.00003 -0.00014 0.00011 -0.00014 0.00002 0.00001 -0.00012 -0.00016 0.00005 0.00000 0.00023 0.00002 0.00002 -0.00030 0.00016 -0.00001 0.00012 0.00000 0.00002 -0.00002 0.00012 -0.00010 -0.00002 0.00018 -0.00004 -0.00016 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00013 0.00011 0.00003 0.00007 -0.00020 -0.00045 -0.00072 -0.00001 -0.00052 0.00051 0.00000 -0.00207 -0.00302 -0.00214 -0.00309 -0.00199 -0.00294 -0.00014 -0.00015 -0.00005 -0.00011 -0.00012 -0.00001 0.00017 0.00017 0.00027 0.00061 0.00039 0.00042 0.00069 0.00047 0.00050 0.00022 0.00000 0.00004 -0.00145 -0.00031 -0.00163 -0.00049 -0.00128 -0.00015 -0.00069 -0.00032 0.00010 0.00046 0.00072 0.00130 -0.00006 0.00051 -0.00011 0.00014 -0.00040 -0.00015 -0.00026 -0.00024 0.00014 0.00015 0.00037 0.00025 0.00005 -0.00006 0.00100 0.00086 -0.00019 -0.00032 -0.00004 0.00003 -0.00005 0.00001 0.00005 0.00005 0.00017 0.00017 -0.00006 -0.00006 -0.00012 -0.00013 2.64327 2.65194 1.92204 2.89392 2.94607 2.93743 2.89974 2.75974 2.63851 2.72368 2.68877 2.09077 2.08628 2.08947 2.08714 2.08997 2.08610 2.66935 2.05538 2.56287 2.08225 2.66063 2.06784 2.66273 2.07117 2.69606 2.07075 2.07089 2.07113 2.07100 1.90513 2.19036 2.18769 1.92871 1.91411 1.89877 1.89347 1.86518 1.96327 2.21745 2.21165 1.85374 1.87592 2.34199 2.06526 1.93376 1.91647 1.94459 1.88768 1.89344 1.88633 1.91544 1.93682 1.94855 1.88788 1.88053 1.89272 1.87016 2.26943 2.14359 1.91981 2.10266 2.26071 2.22513 1.98382 2.07404 2.08017 2.10249 2.10030 2.04923 2.12308 2.11088 2.11681 2.08737 2.07900 2.11129 2.08640 2.08549 2.11268 2.13610 2.03440 -0.00167 -3.14150 3.13810 -0.00173 -0.00162 3.13752 -3.14140 -0.00226 3.03675 -0.13704 -1.15983 1.94957 0.99415 -2.17963 1.05954 -3.13956 -1.05029 -1.03949 1.04460 3.13388 3.12278 -1.07632 1.01296 -1.04386 -3.12947 1.04001 1.06422 -1.02139 -3.13510 3.12377 1.03816 -1.07555 -2.22674 0.93655 1.97374 -1.14617 -0.10243 3.06085 3.10962 -0.03698 -0.00511 3.13148 -3.11068 0.03365 0.00416 -3.13470 0.00418 -3.13902 -3.13334 0.00665 3.14073 -0.02379 -0.00629 3.11238 3.13803 -0.00243 -0.00155 3.14117 -3.11464 0.03114 0.00427 -3.13313 0.00119 3.13815 -3.11751 0.01945 -0.00382 -3.14112 3.13666 -0.00064 0.00408 3.14138 -3.13290 0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.006644 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.193438e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 7 8 23 3 5 6 9 4 8 7 10 15 16 17 18 19 20 11 21 14 22 12 24 13 25 13 26 27 28 29 1.3987 1.4033 1.0171 1.5316 1.559 1.5543 1.5345 1.4604 1.3962 1.4412 1.4228 1.1064 1.104 1.1057 1.1045 1.106 1.1039 1.4126 1.0877 1.3562 1.1018 1.4079 1.0942 1.409 1.096 1.4267 1.0958 1.0959 1.096 1.0959 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 3 3 3 5 5 6 2 2 4 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 1 1 3 2 2 14 4 4 12 7 7 13 10 10 13 11 11 12 9 9 28 1 1 1 2 2 2 2 2 2 3 3 3 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 14 14 14 8 23 23 5 6 9 6 9 9 4 8 8 7 10 10 15 16 17 16 17 17 18 19 20 19 20 20 4 11 11 3 21 21 14 22 22 12 24 24 13 25 25 13 26 26 12 27 27 28 29 29 109.1608 125.4986 125.3406 110.499 109.6728 108.7719 108.4938 106.8843 112.4894 127.0451 126.7169 106.2194 107.476 134.194 118.3293 110.7956 109.8121 111.4263 108.1531 108.4858 108.066 109.7456 110.9704 111.6604 108.1589 107.7466 108.438 107.1526 130.0272 122.8201 109.9903 120.479 129.5306 127.4805 113.6669 118.8425 119.1862 120.4655 120.3352 117.4127 121.644 120.9433 121.2835 119.5989 119.1171 120.9668 119.5427 119.4901 121.0556 122.3833 116.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 23 23 7 7 23 23 5 5 6 6 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 5 5 6 6 2 2 8 8 2 2 4 4 3 3 10 10 3 3 7 7 1 1 4 4 2 2 22 22 4 4 24 24 7 7 25 25 10 10 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 4 11 4 11 3 21 3 21 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 14 22 14 22 14 22 7 10 7 10 1 21 1 21 1 11 1 11 12 24 12 24 13 25 13 25 28 29 28 29 13 26 13 26 12 27 12 27 11 27 11 -0.1001 -179.9832 179.8255 -0.0575 -0.0926 179.7966 -180.0183 -0.1292 174.1115 -7.6787 -66.3307 111.8792 57.0746 -124.7155 60.7149 -179.8751 -60.1744 -59.5519 59.8581 179.5588 178.9122 -61.6778 58.0229 -59.8433 -179.3276 59.5638 60.9359 -58.5484 -179.657 178.966 59.4817 -61.627 -127.4998 53.678 113.1801 -65.6421 -5.7954 175.3824 178.2072 -2.1001 -0.2984 179.3943 -178.2702 1.8536 0.2419 -179.6343 0.2458 -179.8608 -179.5039 0.3895 179.965 -1.3496 -0.368 178.3174 179.7749 -0.1538 -0.0921 179.9792 -178.5132 1.735 0.2553 -179.4966 0.0702 179.801 -178.617 1.1138 -0.2215 -179.9758 179.7077 -0.0466 0.2373 179.9917 -179.4948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651331 0.000000 2.219631 1.477066 0.000000 2.230967 2.590602 1.423086 0.000000 4.327726 1.575172 2.584783 3.950847 0.000000 4.555117 1.572294 2.515753 3.223294 2.479267 0.000000 1.376615 3.703619 2.267537 1.396620 4.805363 4.412895 0.000000 1.369133 2.539094 1.375769 2.260487 2.979414 3.592808 2.251665 0.000000 4.563262 1.552776 2.504288 3.179263 2.446779 2.578431 4.391298 3.614327 0.000000 3.557441 3.289331 2.608457 1.408875 4.832129 3.535312 2.414499 3.655075 3.456179 0.000000 2.518301 4.988553 3.611883 2.453207 6.180950 5.551562 1.399427 3.621681 5.519596 2.830509 0.000000 4.121449 4.667829 3.812570 2.422407 6.187425 4.859803 2.764000 4.612617 4.785420 1.399661 2.429910 0.000000 3.722836 5.356580 4.194060 2.800325 6.750503 5.711318 2.391990 4.597194 5.656874 2.428497 1.397711 1.393640 0.000000 5.693073 2.609849 3.607395 3.966046 3.514378 2.992223 5.291266 4.846245 1.339157 3.769605 6.251527 5.002542 6.103760 0.000000 4.281288 2.216431 2.880324 4.260741 1.096637 2.712206 4.933520 2.947128 3.433254 5.264859 6.315872 6.565896 7.005190 4.472971 0.000000 5.400049 2.227904 3.520697 4.796073 1.096852 2.709284 5.782458 4.064505 2.658751 5.480152 7.129902 6.872451 7.579121 3.395696 1.770827 0.000000 4.264914 2.222201 2.866869 4.226925 1.096965 3.467709 4.901000 2.948271 2.709151 5.221822 6.275571 6.517090 6.957501 3.907642 1.768234 1.771604 0.000000 4.441594 2.207617 2.763583 3.512498 2.758724 1.096958 4.464500 3.519613 3.528782 4.019221 5.604498 5.236951 5.908985 4.079091 2.534958 3.119377 3.771065 0.000000 5.571229 2.225683 3.470898 4.247260 2.654044 1.096470 5.475198 4.507117 2.829201 4.443040 6.618245 5.772117 6.718819 2.940342 2.961192 2.417902 3.690671 1.769123 0.000000 4.745166 2.230375 2.815626 3.014270 3.470229 1.094552 4.282185 4.042990 2.883344 2.904017 5.216950 4.131083 5.128348 2.978405 3.759197 3.708036 4.370733 1.761594 1.769305 0.000000 2.125885 2.990289 2.249034 3.328121 2.839923 4.058326 3.263201 1.081073 4.102503 4.707709 4.583834 5.693625 5.641195 5.401091 2.589906 3.921025 2.620528 3.866125 4.828057 4.717091 0.000000 4.549090 2.240902 2.829310 3.511667 2.762289 3.559967 4.507673 3.653069 1.090678 3.938874 5.620779 5.155422 5.871486 2.069019 3.793671 3.065012 2.570161 4.409125 3.835028 3.913228 4.040615 0.000000 1.010631 4.579785 3.192581 3.205881 5.073084 5.483770 2.122957 2.116957 5.501276 4.474624 2.868093 4.863693 4.222294 6.666761 4.913786 6.166176 4.901683 5.270547 6.487251 5.711673 2.489645 5.396617 0.000000 4.415081 3.144827 2.972676 2.184115 4.714297 3.148266 3.412073 4.234287 3.045638 1.085131 3.915251 2.147701 3.402116 3.009538 5.258742 5.162287 5.217249 3.842944 3.870801 2.365467 5.210865 3.715115 5.383347 0.000000 2.857453 5.875249 4.436298 3.436476 6.938043 6.487277 2.172550 4.155101 6.465815 3.915352 1.084843 3.415603 2.166037 7.270339 6.985236 7.940226 6.947247 6.442054 7.567362 6.217757 4.980950 6.480518 2.819089 5.000068 0.000000 5.206579 5.403753 4.737754 3.407448 6.964837 5.430652 3.850721 5.644144 5.344811 2.153972 3.409220 1.086738 2.150233 5.301932 7.398663 7.544584 7.346817 5.883283 6.236271 4.561162 6.722370 5.768956 5.946659 2.462635 4.307049 0.000000 4.645423 6.437312 5.278737 3.887342 7.837502 6.741156 3.381755 5.622852 6.685248 3.408257 2.151124 2.149077 1.087054 7.055343 8.081795 8.661618 8.031337 6.920213 7.735913 6.096239 6.644750 6.875686 5.005181 4.288962 2.490015 2.468122 0.000000 6.415987 3.574015 4.461106 4.717046 4.342583 4.076630 5.975697 5.634885 2.103678 4.415570 6.841954 5.506116 6.614532 1.085025 5.369968 4.154129 4.546581 5.162149 3.963045 4.019901 6.174546 2.367256 7.360899 3.659359 7.843805 5.696897 7.500268 0.000000 6.108206 2.910836 3.963805 4.224762 3.888363 2.687548 5.614359 5.282002 2.127897 3.839207 6.519020 5.042583 6.251483 1.082952 4.696876 3.672115 4.517912 3.767356 2.475420 2.460116 5.874780 3.060050 7.109130 2.907988 7.575026 5.223918 7.174648 1.852241 0.000000 1.2061986 0.5466457 0.4221901 -9.89261 -9.88939 -9.88790 -9.88753 -9.88603 -9.88422 -9.87857 -9.87700 -9.87209 -0.90972 -0.76601 -0.75083 -0.70093 -0.66869 -0.66230 -0.64324 -0.60899 -0.57220 -0.56374 -0.52803 -0.51276 -0.48789 -0.45862 -0.43410 -0.42299 -0.40591 -0.39646 -0.39034 -0.37806 -0.37480 -0.37329 -0.35686 -0.33647 -0.32674 -0.32458 -0.31609 -0.30818 -0.29397 -0.28840 -0.28185 -0.27422 -0.23690 -0.21686 -0.19962 -0.17209 -0.03730 -0.01008 0.00348 0.03832 0.05477 0.09540 0.09948 0.11650 0.11922 0.12673 0.13272 0.13669 0.13987 0.15184 0.15743 0.15994 0.16631 0.17736 0.18410 0.19652 0.19767 0.20340 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15907 0.83115 0.82780 0.70052 0.99570 0.99960 1.15697 0.10523 0.15005 0.45189 1.17434 0.81389 0.72368 0.58127 0.86971 0.86545 0.85354 0.02200 0.04000 -0.01878 1.17421 0.81388 0.74662 0.35430 0.91316 0.90148 0.84391 -0.24861 -0.15215 0.23175 1.17421 0.81372 0.75149 0.43192 0.91379 0.93457 0.82333 -0.11228 -0.05782 0.20632 1.17427 0.81423 0.72535 0.71458 0.88839 0.89178 0.92315 0.20244 0.19152 0.22405 1.17425 0.81423 0.72445 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3.3516 -1.3990 -2.6511 -0.4711 8.1788 -7.7077 3.3516 -1.3990 -2.6511 -60.0152 -29.2941 9.2234 -24.3595 -10.9428 2.4989 2.8269 -1.2762 4.9234 4.1499 -2412.0990 -900.8360 -317.5224 0.4502 -16.5437 39.6118 -19.3258 22.3192 14.7971 -533.1254 -485.7798 -230.9528 -9.8854 1.4867 11.4289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778315 0.000000 2.293022 1.531586 0.000000 2.285329 2.678341 1.460397 0.000000 4.324434 1.558954 2.539366 3.952595 0.000000 4.609378 1.554318 2.522795 3.277682 2.526555 0.000000 1.398749 3.830529 2.339676 1.441238 4.818329 4.484946 0.000000 1.403266 2.617608 1.396158 2.284959 2.937127 3.600687 2.283447 0.000000 4.644712 1.534483 2.492586 3.173112 2.484864 2.568109 4.446951 3.659980 0.000000 3.619138 3.381239 2.655971 1.422834 4.870220 3.636542 2.459236 3.694738 3.435535 0.000000 2.548194 5.126479 3.695259 2.505858 6.209259 5.642789 1.412553 3.668145 5.582280 2.882789 0.000000 4.171993 4.768768 3.868110 2.441418 6.225699 4.963774 2.793626 4.652137 4.782707 1.407938 2.467686 0.000000 3.762712 5.487567 4.272067 2.842704 6.792199 5.819610 2.411099 4.644442 5.699300 2.470578 1.409041 1.426668 0.000000 5.829759 2.593554 3.646704 4.039702 3.543674 2.978757 5.424273 4.925240 1.356196 3.844790 6.404776 5.103201 6.249146 0.000000 4.200351 2.208863 2.804793 4.234322 1.106360 2.770262 4.891314 2.829268 3.465576 5.293259 6.291351 6.586940 7.010049 4.507504 0.000000 5.412577 2.194508 3.495057 4.827142 1.104009 2.756878 5.822770 4.033201 2.728828 5.557189 7.189594 6.953436 7.660428 3.441826 1.789961 0.000000 4.258010 2.216359 2.809761 4.189753 1.105689 3.506848 4.885096 2.922136 2.723189 5.198796 6.266772 6.491986 6.945831 3.914174 1.795082 1.788431 0.000000 4.464466 2.189905 2.760937 3.575334 2.763893 1.104461 4.527475 3.490669 3.515701 4.147910 5.695191 5.370507 6.032686 4.070318 2.547065 3.111630 3.786148 0.000000 5.647825 2.206685 3.493524 4.304797 2.763184 1.105957 5.558870 4.543855 2.833081 4.532053 6.715815 5.865978 6.825159 2.889335 3.101875 2.532024 3.787989 1.790066 0.000000 4.751433 2.213839 2.787611 3.019640 3.507872 1.103887 4.303245 4.010798 2.859411 2.975742 5.260016 4.206160 5.197255 2.993070 3.795910 3.777866 4.385827 1.783716 1.792753 0.000000 2.168072 3.029363 2.250644 3.354799 2.757230 4.030601 3.305917 1.087675 4.141094 4.748074 4.644337 5.739205 5.699735 5.451934 2.408906 3.834126 2.592621 3.788456 4.832590 4.661889 0.000000 4.540941 2.219477 2.736200 3.378417 2.811536 3.547069 4.440106 3.639382 1.101836 3.774210 5.548430 5.000921 5.764350 2.120149 3.823306 3.181142 2.594123 4.383973 3.873241 3.858497 4.060547 0.000000 1.017075 4.707108 3.268362 3.269869 5.064696 5.534101 2.154794 2.157480 5.594776 4.546745 2.908909 4.927548 4.273198 6.813159 4.818059 6.167180 4.900303 5.283252 6.561142 5.716183 2.545553 5.411502 0.000000 4.476151 3.202225 2.997555 2.191023 4.752566 3.266824 3.460470 4.264345 2.972470 1.094236 3.976738 2.176199 3.460988 3.030747 5.308894 5.243841 5.180789 3.999104 3.968205 2.490291 5.235213 3.507724 5.454094 0.000000 2.890465 6.025095 4.531845 3.501934 6.969762 6.580356 2.195674 4.213960 6.548913 3.978788 1.096004 3.464979 2.185123 7.440452 6.954588 7.999087 6.950247 6.527980 7.669744 6.260845 5.057772 6.437009 2.862374 5.072691 0.000000 5.266726 5.508702 4.801318 3.435605 7.023510 5.557847 3.889206 5.694239 5.341615 2.169571 3.449328 1.095772 2.181169 5.403123 7.449454 7.651238 7.332588 6.048843 6.349306 4.671397 6.777099 5.612534 6.018633 2.501901 4.356869 0.000000 4.693925 6.575693 5.366206 3.938345 7.887884 6.857594 3.410391 5.681277 6.734783 3.453722 2.170023 2.185301 1.095855 7.209796 8.095191 8.752616 8.026635 7.055203 7.848911 6.174467 6.716302 6.774848 5.065431 4.353018 2.512965 2.499334 0.000000 6.562848 3.578102 4.504210 4.766915 4.405600 4.074430 6.097254 5.733750 2.138680 4.432724 6.974849 5.547366 6.719491 1.095972 5.436715 4.245613 4.586429 5.165653 3.933245 4.025700 6.261348 2.453249 7.525263 3.598306 8.001894 5.721712 7.611458 0.000000 6.278717 2.891851 4.039166 4.381391 3.890689 2.667104 5.816372 5.371852 2.152290 4.050880 6.761713 5.286971 6.517369 1.095920 4.708206 3.663627 4.506287 3.752589 2.354210 2.530367 5.909619 3.114239 7.281924 3.112313 7.825118 5.491107 7.455655 1.864491 0.000000 1.1849116 0.5333373 0.4094562 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6555 NPrTT= 33235 LenC2= 6210 LenP2D= 21361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.048742327326 -558.128535285321 -0.079792957995 -558.284359905823 -0.155824620502 -557.926392277863 0.357967627960 -558.295373373483 -0.368981095620 -558.335887199837 -0.040513826353 -558.336355889274 -0.000468689438 -558.336382742166 -0.000026852892 -558.336386282505 -0.000003540339 -558.336250903691 0.000135378814 -558.336251240084 -0.000000336393 -558.336251133703 0.000000106381 -558.336251360910 -0.000000227207 -558.336251364319 -0.000000003409 -558.336251364716 -0.000000000397 -558.336251364787 -0.000000000071 -558.336251364785 0.000000000002 -558.336251365 17 5.561357647625e+02 -3.014339973115e+03 1.041061640346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 2818572288 MDV= 2712824221 LenX= 2712824221 LenY= 2712794880 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31147797e-01 -9.61371796e-01 8.10741413e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025180296 -0.023725727 0.004625345 0.050636235 0.021292453 -0.009139479 0.023635206 -0.002839795 0.001750221 0.008760934 0.023023065 -0.003738646 -0.013850924 -0.004404670 0.002697856 -0.005812545 0.000307514 0.005831167 -0.024523386 -0.008222393 0.002676534 0.010133988 -0.009804387 0.000934503 -0.012222217 -0.015017417 -0.005742569 0.000669074 0.009265795 -0.002311854 -0.005912269 -0.003766882 0.000867074 0.015156547 0.013232058 -0.002809431 -0.018852340 -0.009861089 0.002603823 0.002858779 0.009100982 -0.002877326 -0.001339665 -0.004897267 -0.005400114 0.001231990 0.005180778 -0.000582968 -0.000155062 -0.002644049 0.006380968 -0.001679318 -0.005184736 -0.001960983 0.005638161 0.001686202 0.001781385 -0.004869030 0.004877027 -0.000531325 0.005695846 -0.001132684 -0.000018581 -0.002352258 -0.007227112 0.005893396 -0.003687352 -0.004827174 0.000824763 0.005766412 0.002645566 0.000394355 -0.006031299 -0.004695632 0.001016992 -0.001142200 0.005829823 -0.000747108 -0.006014234 0.001391678 0.000187587 0.002675510 0.005514420 0.004898787 0.000765713 0.004903653 -0.007504371 0.050636235 0.010127693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.348759510967 -558.348777943486 -0.000018432519 -558.348777744872 0.000000198614 -558.348778037354 -0.000000292482 -558.348778053915 -0.000000016561 -558.348778056450 -0.000000002535 -558.348778056760 -0.000000000310 -558.348778056766 -0.000000000006 -558.348778056783 -0.000000000017 -558.348778057 9 5.553565160793e+02 -2.993718215567e+03 1.031220575650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 2818572288 MDV= 2712824221 LenX= 2712824221 LenY= 2712794880 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.038108 -9.931487 -9.926420 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15912 0.83116 0.82445 0.72792 0.97921 0.98818 1.15603 0.13284 0.15225 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0.60513 0.77543 0.91177 0.93157 0.28206 0.14128 0.21214 0.51160 0.27915 0.51081 0.25812 0.51143 0.27141 0.51091 0.26733 0.51136 0.27763 0.51225 0.25455 0.51609 0.21635 0.51484 0.25655 0.49452 0.20438 0.51532 0.23981 0.51526 0.25905 0.51656 0.26513 0.51637 0.26389 0.51250 0.27970 0.51415 0.26281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.414126 0.100088 0.384833 0.103820 -0.734591 -0.758603 0.210811 -0.430810 -0.083168 -0.387273 -0.359355 -0.275527 -0.218137 -0.598158 0.209253 0.231069 0.217166 0.221766 0.211010 0.233197 0.267563 0.228610 0.301095 0.244874 0.225689 0.218315 0.219742 0.207800 0.223045 0.00000 -6.13376395e-02 -9.33252214e-01 5.19400573e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1559 -2.3721 0.1320 2.3809 -79.6063 -70.9934 -87.7276 3.6554 -1.5542 -2.0064 -0.1638 8.4490 -8.2852 3.6554 -1.5542 -2.0064 -62.1201 -30.5086 9.3237 -23.9151 -10.7462 0.7987 3.1478 -1.0344 4.8487 2.9913 -2482.0781 -926.3539 -311.0452 -3.1340 -14.1465 35.1644 -17.3738 28.5778 7.7482 -542.7768 -502.9029 -237.1729 -11.5992 3.6221 7.6725 0 -558.3487781 5.034E-9 3.562E-5 -0.1218136,6.2816557,-6.1598421,2.7176846,-1.1554877,-1.4917149 C01 [X(C13H15N1)] -0.0613376 -0.9332522 0.0519401 @ -0.000051605 -0.000062806 -0.000017526 -0.000098662 -0.000053055 0.000050208 0.000187171 0.000125806 0.000009943 0.000010148 0.000021186 0.000011807 0.000047781 -0.000008065 0.000010801 0.000065531 -0.000006490 -0.000085593 -0.000076976 -0.000020205 0.000024381 0.000000184 -0.000036665 -0.000023620 -0.000030465 0.000027173 -0.000057039 -0.000006034 -0.000011506 -0.000012277 0.000024695 -0.000007701 -0.000002461 0.000019798 0.000003553 -0.000002803 -0.000016281 -0.000015090 -0.000002387 0.000010670 -0.000001917 -0.000010369 -0.000008727 -0.000001513 -0.000006126 -0.000002362 0.000027634 -0.000006578 -0.000017688 0.000012973 0.000011338 -0.000014954 0.000001345 0.000004566 0.000003153 0.000000790 0.000020027 -0.000026471 -0.000003366 0.000016279 0.000004340 0.000013088 0.000010725 0.000003047 -0.000009110 0.000027685 -0.000010905 -0.000017309 0.000020256 0.000012143 0.000006309 0.000005874 -0.000007703 -0.000016007 0.000000351 -0.000009149 0.000010184 -0.000007978 -0.000010942 -0.000002460 -0.000001360 0.000003026 0.000007775 0.000017411 -0.000002762 0.000015448 -0.000005534 170.14579999999995 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000152229 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10314.inp" -scrdir="/scratch/" chk=000152229-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152229 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000036 0.006252 0.001288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.901533e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.7923598198 170 396 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778315 0.000000 2.293022 1.531586 0.000000 2.285329 2.678341 1.460396 0.000000 4.324434 1.558955 2.539367 3.952595 0.000000 4.609377 1.554318 2.522795 3.277682 2.526555 0.000000 1.398749 3.830528 2.339676 1.441238 4.818330 4.484946 0.000000 1.403267 2.617607 1.396158 2.284959 2.937127 3.600687 2.283447 0.000000 4.644712 1.534484 2.492586 3.173112 2.484865 2.568109 4.446951 3.659980 0.000000 3.619138 3.381239 2.655971 1.422834 4.870221 3.636541 2.459235 3.694738 3.435534 0.000000 2.548194 5.126479 3.695259 2.505858 6.209259 5.642788 1.412553 3.668145 5.582279 2.882789 0.000000 4.171993 4.768768 3.868110 2.441418 6.225699 4.963774 2.793626 4.652138 4.782707 1.407937 2.467686 0.000000 3.762711 5.487566 4.272066 2.842703 6.792199 5.819609 2.411098 4.644442 5.699299 2.470577 1.409041 1.426669 0.000000 5.829759 2.593555 3.646704 4.039702 3.543674 2.978756 5.424273 4.925239 1.356196 3.844790 6.404776 5.103201 6.249146 0.000000 4.200351 2.208863 2.804794 4.234323 1.106360 2.770263 4.891314 2.829268 3.465576 5.293259 6.291351 6.586940 7.010049 4.507504 0.000000 5.412577 2.194508 3.495058 4.827143 1.104009 2.756879 5.822771 4.033201 2.728829 5.557189 7.189594 6.953437 7.660428 3.441826 1.789961 0.000000 4.258011 2.216360 2.809762 4.189754 1.105690 3.506848 4.885096 2.922136 2.723189 5.198797 6.266772 6.491986 6.945831 3.914173 1.795082 1.788431 0.000000 4.464465 2.189905 2.760938 3.575334 2.763893 1.104462 4.527475 3.490670 3.515701 4.147911 5.695191 5.370507 6.032686 4.070319 2.547066 3.111630 3.786148 0.000000 5.647824 2.206685 3.493524 4.304796 2.763184 1.105956 5.558869 4.543854 2.833080 4.532053 6.715814 5.865978 6.825158 2.889334 3.101875 2.532023 3.787989 1.790065 0.000000 4.751433 2.213839 2.787611 3.019641 3.507872 1.103886 4.303245 4.010798 2.859410 2.975743 5.260016 4.206160 5.197255 2.993069 3.795911 3.777866 4.385827 1.783716 1.792753 0.000000 2.168072 3.029362 2.250644 3.354799 2.757230 4.030601 3.305917 1.087674 4.141094 4.748073 4.644337 5.739205 5.699734 5.451933 2.408906 3.834125 2.592621 3.788455 4.832589 4.661889 0.000000 4.540941 2.219477 2.736200 3.378417 2.811537 3.547069 4.440106 3.639381 1.101837 3.774210 5.548430 5.000921 5.764349 2.120149 3.823306 3.181143 2.594122 4.383974 3.873241 3.858497 4.060546 0.000000 1.017075 4.707107 3.268362 3.269868 5.064696 5.534100 2.154793 2.157479 5.594775 4.546744 2.908909 4.927548 4.273197 6.813159 4.818059 6.167180 4.900304 5.283251 6.561141 5.716183 2.545553 5.411501 0.000000 4.476151 3.202224 2.997554 2.191023 4.752566 3.266824 3.460470 4.264345 2.972469 1.094237 3.976738 2.176199 3.460988 3.030747 5.308895 5.243841 5.180789 3.999104 3.968205 2.490291 5.235212 3.507723 5.454094 0.000000 2.890466 6.025094 4.531845 3.501934 6.969762 6.580355 2.195674 4.213960 6.548912 3.978788 1.096003 3.464979 2.185122 7.440452 6.954588 7.999088 6.950248 6.527981 7.669744 6.260846 5.057772 6.437008 2.862374 5.072691 0.000000 5.266726 5.508701 4.801317 3.435604 7.023510 5.557846 3.889205 5.694239 5.341614 2.169571 3.449328 1.095772 2.181169 5.403123 7.449454 7.651238 7.332588 6.048843 6.349306 4.671397 6.777098 5.612533 6.018632 2.501901 4.356868 0.000000 4.693925 6.575693 5.366205 3.938344 7.887884 6.857594 3.410391 5.681277 6.734782 3.453721 2.170023 2.185301 1.095855 7.209796 8.095191 8.752616 8.026635 7.055203 7.848911 6.174467 6.716301 6.774847 5.065430 4.353018 2.512965 2.499334 0.000000 6.562848 3.578103 4.504210 4.766915 4.405601 4.074430 6.097255 5.733750 2.138680 4.432725 6.974849 5.547366 6.719491 1.095973 5.436715 4.245613 4.586429 5.165653 3.933245 4.025700 6.261347 2.453250 7.525263 3.598306 8.001894 5.721712 7.611458 0.000000 6.278716 2.891851 4.039166 4.381390 3.890689 2.667103 5.816372 5.371852 2.152290 4.050880 6.761713 5.286971 6.517368 1.095920 4.708206 3.663627 4.506286 3.752589 2.354210 2.530366 5.909618 3.114239 7.281923 3.112312 7.825117 5.491107 7.455654 1.864492 0.000000 C13H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,5,6,9,12,13,10,11,8,4,3,7,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29NCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s1s3;s2;s4;s7;s10;s11s12;s9;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1849116 0.5333374 0.4094562 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= 6555 NPrTT= 33235 LenC2= 6210 LenP2D= 21361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.081219469098 -558.152148941479 -0.070929472382 -558.292549301531 -0.140400360052 -557.882645757733 0.409903543798 -558.300706211906 -0.418060454173 -558.348434326627 -0.047728114720 -558.348839895127 -0.000405568500 -558.348865162649 -0.000025267522 -558.348869518606 -0.000004355957 -558.348763772821 0.000105745785 -558.348764014663 -0.000000241842 -558.348763964698 0.000000049964 -558.348764144135 -0.000000179436 -558.348764151261 -0.000000007126 -558.348764151717 -0.000000000456 -558.348764151805 -0.000000000088 -558.348764151814 -0.000000000009 -558.348764152 17 5.553565924904e+02 -2.993718406105e+03 1.031220689643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 4.00D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 7.41D+01 1.46D+00. 87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 6.06D-01 8.66D-02. 87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 1.50D-04 9.75D-04. 49 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.85D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 1.40D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 9.99D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.790 4.242 166.612 1.461 -4.426 85.631 302.794 6.951 365.342 5.260 -20.396 134.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444S Sat Sep 2 11:45:27 2017 -14.03811 -9.93148 -9.92642 -9.92032 -9.89985 -9.89783 -9.89614 -9.89501 -9.89469 -9.89160 -9.88930 -9.88400 -9.88289 -9.87691 -0.89169 -0.75731 -0.74867 -0.69578 -0.66090 -0.66012 -0.63964 -0.61199 -0.56567 -0.55738 -0.52556 -0.51086 -0.48209 -0.45811 -0.43245 -0.41897 -0.40463 -0.39591 -0.38936 -0.37586 -0.37283 -0.36505 -0.35253 -0.33883 -0.32984 -0.32591 -0.31232 -0.30634 -0.28921 -0.28629 -0.28225 -0.28200 -0.23791 -0.21745 -0.19439 -0.17403 -0.03851 -0.01732 -0.00366 0.03120 0.05277 0.09202 0.09911 0.11250 0.11521 0.12357 0.12821 0.13100 0.13788 0.14544 0.15370 0.15816 0.16047 0.16909 0.17761 0.18478 0.19187 0.19521 0.20935 0.21684 0.22038 0.22451 0.22593 0.24455 0.25548 0.26186 0.26400 0.27950 0.28352 0.29109 0.30210 0.31514 0.32182 0.33970 0.34095 0.34860 0.35469 0.35720 0.37027 0.37419 0.38099 0.39105 0.39791 0.40481 0.41775 0.42061 0.42728 0.43344 0.43686 0.44206 0.45823 0.46839 0.48188 0.48898 0.50461 0.51916 0.52710 0.55593 0.56034 0.57395 0.58282 0.59239 0.60515 0.63367 0.63430 0.63814 0.65661 0.70294 0.72057 0.74735 0.81046 0.83151 0.84298 0.85810 0.86844 0.90754 0.92159 0.94620 0.96585 0.98592 0.99149 1.00480 1.03004 1.07682 1.08985 1.09785 1.11413 1.12418 1.15683 1.16298 1.16774 1.19798 1.21569 1.23360 1.24431 1.27404 1.31312 1.32496 1.36527 1.43239 1.47303 1.49048 22.31785 22.46859 22.52602 22.58430 22.59218 22.60160 22.63849 22.66913 22.69639 22.70405 22.72243 22.76647 22.80994 31.50861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.414124 0.100089 0.384795 0.103880 -0.734619 -0.758641 0.210817 -0.430789 -0.083170 -0.387317 -0.359333 -0.275536 -0.218138 -0.598149 0.209264 0.231076 0.217173 0.221776 0.211019 0.233202 0.267568 0.228612 0.301094 0.244873 0.225677 0.218317 0.219741 0.207802 0.223042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.113029 0.100089 0.384795 0.103880 -0.077107 -0.092644 0.210817 -0.163221 0.145443 -0.142443 -0.133656 -0.057219 0.001602 -0.167305 0.00000 -7.87676593e-02 9.31977675e-01 -5.09049378e-02 1.75790467e+02 4.24227916e+00 1.66612269e+02 1.46089438e+00 -4.42584223e+00 8.56305149e+01 -8.9063 -2.5002 0.0006 0.0008 0.0009 7.5067 47.2099 82.0014 101.6847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0294 81.9925 101.6732 150.1008 217.3267 219.6790 237.1145 273.0951 281.8570 295.5850 314.1755 343.0558 417.5854 423.6981 435.5689 479.5030 502.0402 559.4362 575.1637 577.9866 642.3200 646.5918 694.0030 748.4941 759.2311 768.4751 799.7802 807.6052 850.6963 867.7472 916.6149 929.4639 931.7495 933.7595 971.9960 998.1624 1010.7797 1013.0900 1014.8913 1044.2644 1100.8408 1124.9471 1149.9674 1162.8749 1177.2245 1225.6671 1247.2105 1254.2829 1290.8288 1300.8944 1332.2420 1370.9954 1380.9348 1389.7822 1417.2202 1419.7239 1457.1929 1465.7817 1469.5792 1481.3245 1482.4246 1489.5521 1548.6534 1581.7316 1629.8208 1647.9664 2973.7572 2981.5100 3068.5235 3073.7399 3075.3003 3085.0473 3089.0212 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