Gaussian 09 GINC-KIMIK2131 CBGUSER 000035429 EM64L-G09RevD.01 5-May-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26843.inp" -scrdir="/scratch/" chk=000035429.chk nprocshared=8 mem=31GB #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 000035429 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 6 29 7 5 7 22 5 6 16 17 18 19 20 21 9 10 11 12 10 23 24 13 25 14 26 15 27 15 28 30 1.4214 0.9725 1.2266 1.4375 1.3893 1.016 1.5229 1.5239 1.0969 1.0976 1.0954 1.0952 1.0943 1.0947 1.4908 1.4736 1.3855 1.3855 1.3411 1.0838 1.0876 1.3948 1.0853 1.3949 1.0868 1.3948 1.0861 1.3948 1.0861 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|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 6 5 5 7 5 5 5 6 6 16 3 3 3 4 4 18 1 1 1 4 4 20 2 2 3 10 10 11 7 7 10 8 8 9 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 7 22 22 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 3 9 9 11 12 12 10 23 23 9 24 24 13 25 25 14 26 26 15 27 27 15 28 28 14 30 30 107.0462 123.3565 117.1291 119.5141 112.8069 109.5573 110.1446 109.2436 109.0547 105.7887 112.5281 108.9974 107.3613 109.5726 110.4128 107.834 108.7655 108.0398 108.6197 111.4687 110.8349 109.0281 125.3894 122.5283 112.0823 119.3187 119.3211 121.3601 119.9189 117.0254 123.0389 124.5703 115.2298 120.1973 119.3275 123.2452 117.413 119.3069 121.555 119.138 119.9918 120.046 119.9613 120.0063 120.0051 119.9886 120.0074 119.9944 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 7 7 7 22 22 22 5 5 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 2 2 3 3 11 11 12 12 10 10 12 12 10 10 11 11 7 7 23 23 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 28 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 20 21 4 18 19 4 18 19 2 9 2 9 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 10 23 10 23 9 24 9 24 13 25 13 25 14 26 14 26 8 24 8 24 15 27 15 27 15 28 15 28 14 30 14 30 13 30 13 30 -179.7005 59.1563 -58.9791 90.0016 -31.7589 -148.3101 -89.7882 148.4513 31.9001 -0.0039 179.9841 179.7811 -0.2308 60.8102 -177.7566 -59.1275 -177.2647 -55.8315 62.7976 -61.2961 60.1372 178.7663 -179.2726 -60.2558 61.3801 58.6256 177.6424 -60.7217 -56.5551 62.4618 -175.9023 0.6121 179.1645 -179.3764 -0.824 20.0046 -160.5927 -159.9988 19.4038 -179.9834 1.4298 0.0201 -178.5667 179.9911 0.0844 -0.0124 -179.9191 179.5654 0.1906 1.1037 -178.2711 -0.0229 -179.6892 178.6457 -1.0205 0.0074 -179.9912 179.9164 -0.0822 0.0183 -179.9183 179.6848 -0.2518 -0.0105 179.9261 179.9882 -0.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6250 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00436 0.00463 0.00890 0.01141 0.01347 0.01434 0.01831 0.01901 0.01917 0.02011 0.02154 0.02157 0.02158 0.02159 0.02186 0.02192 0.02222 0.02247 0.02856 0.03570 0.04272 0.04686 0.04934 0.05449 0.05519 0.06029 0.08519 0.09855 0.11145 0.12210 0.13039 0.13520 0.15063 0.16000 0.16000 0.16000 0.16001 0.16003 0.16036 0.16288 0.16774 0.21353 0.21963 0.21995 0.22001 0.22013 0.22154 0.22601 0.23010 0.23712 0.24565 0.25139 0.25508 0.29992 0.30427 0.32546 0.33982 0.34060 0.34227 0.34249 0.34311 0.34385 0.35137 0.35202 0.35249 0.35269 0.35273 0.35366 0.35486 0.35795 0.40312 0.42349 0.43014 0.43482 0.45079 0.46467 0.46617 0.47465 0.47949 0.48636 0.52969 0.56956 0.81205 RFO step: Lambda=-2.12950259D-07. 1 2 3 0.00207780 0.00000199 0.00000000 0.00000114 0.00000024 0.00000024 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 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 2.78194 1.87120 2.40739 2.78425 2.63341 1.92895 2.92373 2.89328 2.09150 2.08689 2.08571 2.09294 2.10168 2.10504 2.81881 2.77868 2.69467 2.69216 2.58153 2.07658 2.07953 2.66101 2.07078 2.66565 2.07265 2.67805 2.07081 2.67181 2.07015 2.07033 1.91415 2.12315 2.08187 2.07813 1.97875 1.89652 1.90819 1.89358 1.91105 1.87274 1.98764 1.86253 1.89482 1.89734 1.92858 1.88962 1.86129 1.93315 1.93209 1.92221 1.92086 1.89440 2.12289 2.15821 2.00208 2.15271 2.06819 2.06228 2.10005 2.06011 2.12302 2.23101 2.03838 2.01380 2.10791 2.09314 2.08213 2.11382 2.07649 2.09287 2.10057 2.09179 2.09083 2.09456 2.09278 2.09584 2.08723 2.09695 2.09901 3.08400 0.99242 -1.10983 1.60098 -0.49257 -2.52578 -1.53139 2.65825 0.62505 0.01141 -3.13390 -3.13939 -0.00151 1.12548 -3.08391 -1.01254 -3.05089 -0.97709 1.09428 -1.01208 1.06172 3.13309 3.08523 -1.09933 0.98862 0.97674 3.07537 -1.11986 -1.06199 1.03663 3.12459 -0.01117 3.13357 3.13422 -0.00423 -0.01707 3.12824 3.12282 -0.01505 3.13798 -0.00478 -0.00191 3.13851 -3.13787 0.00208 0.00211 -3.14113 -3.13794 -0.00002 0.00039 3.13831 0.00049 3.14124 -3.13994 0.00081 -0.00087 3.14068 -3.14081 0.00075 0.00079 3.14145 -3.13996 0.00070 -0.00060 -3.14126 3.14103 0.00037 -0.00008 0.00005 -0.00013 -0.00003 0.00010 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00008 0.00006 0.00005 0.00004 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00008 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00001 -0.00019 -0.00001 0.00009 -0.00001 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00006 0.00007 0.00015 0.00021 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00006 0.00000 0.00006 -0.00006 -0.00006 -0.00008 0.00008 0.00008 -0.00003 0.00001 0.00012 0.00005 0.00008 -0.00009 -0.00005 -0.00011 -0.00012 0.00010 0.00007 -0.00004 0.00005 -0.00006 0.00007 0.00005 -0.00011 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00006 0.00014 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00000 -0.00003 -0.00019 -0.00018 -0.00012 0.00015 0.00016 0.00022 0.00020 0.00019 -0.00014 -0.00014 -0.00034 -0.00027 -0.00049 -0.00034 -0.00026 -0.00049 -0.00032 -0.00025 -0.00047 0.00047 0.00050 0.00043 0.00055 0.00058 0.00052 0.00051 0.00054 0.00047 0.00010 0.00006 0.00011 0.00006 0.00164 0.00170 0.00151 0.00158 -0.00001 0.00009 0.00011 0.00021 -0.00011 0.00011 -0.00023 -0.00001 0.00018 0.00011 0.00023 0.00016 0.00002 0.00008 -0.00008 -0.00002 0.00021 0.00014 -0.00001 -0.00008 -0.00004 0.00010 -0.00010 0.00004 -0.00007 -0.00021 0.00000 -0.00014 -0.00014 0.00007 -0.00013 -0.00012 0.00020 -0.00001 0.00012 0.00011 -0.00003 -0.00003 -0.00001 0.00001 0.00006 0.00002 -0.00007 -0.00029 0.00008 0.00009 0.00004 -0.00001 -0.00001 -0.00013 0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00027 -0.00006 0.00017 -0.00012 0.00016 -0.00026 0.00024 -0.00004 -0.00027 0.00017 0.00019 -0.00036 0.00005 0.00013 0.00002 -0.00006 0.00019 0.00016 0.00000 -0.00015 0.00000 -0.00020 0.00015 0.00003 -0.00019 0.00022 -0.00013 -0.00009 -0.00004 0.00002 0.00002 0.00011 -0.00007 -0.00003 0.00003 -0.00012 0.00010 0.00006 -0.00005 -0.00001 0.00004 -0.00012 0.00008 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00164 -0.00167 -0.00153 0.00111 0.00107 0.00130 0.00244 0.00240 0.00263 0.00061 0.00054 -0.00071 -0.00078 -0.00060 -0.00084 -0.00081 -0.00073 -0.00097 -0.00095 -0.00054 -0.00078 -0.00075 0.00035 0.00057 0.00024 0.00060 0.00082 0.00049 0.00058 0.00080 0.00046 0.00044 0.00009 0.00051 0.00016 -0.00010 -0.00045 -0.00001 -0.00035 0.00004 0.00012 -0.00005 0.00002 0.00005 -0.00017 0.00014 -0.00008 -0.00016 0.00018 0.00020 0.00054 -0.00001 0.00007 -0.00008 0.00000 -0.00018 -0.00008 0.00005 0.00015 -0.00002 0.00004 -0.00010 -0.00004 0.00011 0.00005 0.00002 -0.00005 -0.00031 0.00008 -0.00032 -0.00014 0.00028 -0.00001 0.00008 0.00015 0.00001 0.00000 0.00003 0.00006 0.00012 0.00009 0.00008 -0.00008 0.00010 0.00007 0.00002 -0.00002 -0.00002 -0.00008 0.00005 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00021 -0.00006 0.00023 -0.00018 0.00011 -0.00034 0.00032 0.00003 -0.00030 0.00018 0.00030 -0.00031 0.00013 0.00004 -0.00003 -0.00017 0.00007 0.00026 0.00007 -0.00019 0.00005 -0.00026 0.00022 0.00008 -0.00030 0.00024 -0.00014 -0.00010 -0.00005 0.00003 0.00002 0.00003 -0.00014 0.00011 0.00004 -0.00015 0.00011 0.00005 -0.00001 -0.00004 0.00002 -0.00015 0.00012 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 -0.00170 -0.00166 -0.00156 0.00091 0.00089 0.00118 0.00258 0.00256 0.00285 0.00081 0.00074 -0.00086 -0.00093 -0.00094 -0.00111 -0.00130 -0.00107 -0.00124 -0.00143 -0.00086 -0.00103 -0.00122 0.00082 0.00107 0.00067 0.00115 0.00141 0.00100 0.00108 0.00134 0.00093 0.00054 0.00014 0.00061 0.00022 0.00154 0.00126 0.00150 0.00123 0.00003 0.00020 0.00006 0.00023 -0.00005 -0.00006 -0.00008 -0.00009 0.00002 0.00030 0.00043 0.00071 0.00001 0.00015 -0.00016 -0.00002 0.00003 0.00006 0.00004 0.00007 -0.00006 0.00014 -0.00020 0.00000 0.00004 -0.00016 0.00002 -0.00019 2.78163 1.87128 2.40706 2.78411 2.63370 1.92893 2.92381 2.89344 2.09151 2.08689 2.08574 2.09300 2.10180 2.10513 2.81890 2.77860 2.69477 2.69223 2.58155 2.07657 2.07951 2.66094 2.07083 2.66565 2.07268 2.67805 2.07081 2.67182 2.07016 2.07034 1.91436 2.12309 2.08209 2.07795 1.97885 1.89618 1.90851 1.89361 1.91075 1.87292 1.98794 1.86222 1.89495 1.89738 1.92855 1.88945 1.86136 1.93341 1.93216 1.92203 1.92091 1.89415 2.12311 2.15829 2.00178 2.15295 2.06806 2.06218 2.10000 2.06014 2.12304 2.23104 2.03824 2.01391 2.10795 2.09299 2.08224 2.11388 2.07648 2.09283 2.10059 2.09164 2.09095 2.09455 2.09275 2.09588 2.08722 2.09700 2.09897 3.08230 0.99076 -1.11139 1.60189 -0.49168 -2.52459 -1.52881 2.66081 0.62790 0.01221 -3.13316 -3.14025 -0.00244 1.12454 -3.08501 -1.01384 -3.05196 -0.97832 1.09285 -1.01294 1.06070 3.13187 3.08604 -1.09827 0.98929 0.97790 3.07678 -1.11886 -1.06091 1.03797 3.12552 -0.01063 3.13372 3.13483 -0.00401 -0.01553 3.12950 3.12433 -0.01383 3.13802 -0.00457 -0.00185 3.13875 -3.13793 0.00202 0.00202 -3.14122 -3.13792 0.00027 0.00082 3.13901 0.00050 3.14139 -3.14010 0.00079 -0.00084 3.14074 -3.14077 0.00081 0.00073 3.14159 -3.14016 0.00069 -0.00056 -3.14142 3.14104 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000026 0.006893 0.002078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.146363e-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 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 6 29 7 5 7 22 5 6 16 17 18 19 20 21 9 10 11 12 10 23 24 13 25 14 26 15 27 15 28 30 1.4721 0.9902 1.2739 1.4734 1.3935 1.0208 1.5472 1.5311 1.1068 1.1043 1.1037 1.1075 1.1122 1.1139 1.4917 1.4704 1.426 1.4246 1.3661 1.0989 1.1004 1.4081 1.0958 1.4106 1.0968 1.4172 1.0958 1.4139 1.0955 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 6 5 5 7 5 5 5 6 6 16 3 3 3 4 4 18 1 1 1 4 4 20 2 2 3 10 10 11 7 7 10 8 8 9 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 7 22 22 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 3 9 9 11 12 12 10 23 23 9 24 24 13 25 25 14 26 26 15 27 27 15 28 28 14 30 30 109.6726 121.6476 119.2821 119.0683 113.3738 108.6628 109.331 108.494 109.4953 107.2999 113.8833 106.7153 108.5653 108.7097 110.4993 108.2672 106.644 110.7611 110.7008 110.1346 110.0571 108.5413 121.6326 123.6563 114.7107 123.3414 118.4987 118.1598 120.3243 118.0356 121.6399 127.8272 116.7904 115.3821 120.7743 119.9284 119.2973 121.1132 118.974 119.9127 120.3536 119.8508 119.7955 120.0097 119.9077 120.0826 119.5892 120.1464 120.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 29 29 29 7 7 7 22 22 22 5 5 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 2 2 3 3 11 11 12 12 10 10 12 12 10 10 11 11 7 7 23 23 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 5 5 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 20 21 4 18 19 4 18 19 2 9 2 9 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 10 23 10 23 9 24 9 24 13 25 13 25 14 26 14 26 8 24 8 24 15 27 15 27 15 28 15 28 14 30 14 30 13 30 13 176.7001 56.8616 -63.5888 91.7291 -28.2221 -144.7163 -87.7421 152.3066 35.8125 0.6536 -179.559 -179.8741 -0.0867 64.4852 -176.6948 -58.014 -174.8031 -55.983 62.6977 -57.9878 60.8322 179.513 176.7704 -62.9872 56.6438 55.9634 176.2058 -64.1633 -60.8478 59.3947 179.0256 -0.6399 179.5404 179.5776 -0.2421 -0.9778 179.2352 178.9247 -0.8624 179.7932 -0.2737 -0.1095 179.8235 -179.7868 0.1192 0.1207 -179.9732 -179.7909 -0.0013 0.0222 179.8118 0.0282 179.9799 -179.9053 0.0464 -0.0501 179.9479 -179.9552 0.0427 0.0452 179.9917 -179.9065 0.04 -0.0344 -179.9808 179.9677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515057 0.000000 4.289559 2.325664 0.000000 2.395105 3.572421 2.462343 0.000000 3.764763 2.897042 1.437475 1.522925 0.000000 1.421421 4.594119 3.002675 1.523941 2.537901 0.000000 5.128272 1.226641 1.389308 3.328822 2.488515 4.032279 0.000000 8.141289 4.295198 4.881530 6.960119 6.248398 7.204624 3.848216 0.000000 5.985233 2.386134 2.389524 4.557530 3.765043 4.903709 1.490773 2.492566 0.000000 7.038868 2.822211 3.632400 5.644592 4.919282 6.075716 2.452636 1.473607 1.341123 0.000000 8.112748 5.140939 5.158849 7.229560 6.587670 7.187636 4.421739 1.385480 2.942336 2.467901 0.000000 9.380472 5.095177 6.056156 8.107273 7.361698 8.473212 4.899168 1.385545 3.697592 2.467987 2.416053 0.000000 9.356854 6.499763 6.524797 8.593911 7.958626 8.470298 5.811076 2.399633 4.327712 3.747015 1.394841 2.789928 0.000000 10.474992 6.463611 7.255049 9.344293 8.610260 9.585288 6.182089 2.399497 4.872705 3.746987 2.789559 1.394911 2.415919 0.000000 10.464342 7.065390 7.455381 9.559174 8.871741 9.583929 6.565094 2.770653 5.125527 4.244260 2.415758 2.416043 1.394751 1.394807 0.000000 2.630766 4.324515 3.395719 1.096904 2.154274 2.151157 4.255150 7.984260 5.570000 6.629283 8.302585 9.090440 9.673093 10.357182 10.617699 0.000000 2.611914 3.139541 2.742510 1.097623 2.162277 2.149269 3.156648 6.631985 4.389586 5.291184 7.013777 7.702794 8.379696 8.964280 9.262801 1.750188 0.000000 4.545079 2.605416 2.071588 2.153370 1.095430 3.477045 2.630341 6.441603 4.056740 5.031855 6.986534 7.410125 8.367474 8.724274 9.146784 2.455558 2.492270 0.000000 4.089824 3.852099 2.050703 2.163857 1.095213 2.788443 3.300818 6.868964 4.394876 5.630030 7.085902 8.015857 8.411862 9.208863 9.383751 2.512848 3.072810 1.770400 0.000000 2.044793 4.364277 2.713825 2.177255 2.813058 1.094255 3.618308 6.366807 4.203129 5.361265 6.233791 7.675324 7.477692 8.715774 8.629384 3.072866 2.519424 3.817227 3.158052 0.000000 2.052416 5.298232 3.394807 2.169668 2.812425 1.094691 4.631327 7.799595 5.455173 6.716011 7.692338 9.100439 8.941603 10.178256 10.107567 2.501542 3.066096 3.794395 2.617965 1.782367 0.000000 4.403710 3.211089 1.015990 2.993082 2.104875 3.051485 2.086421 4.869653 2.500216 3.839555 4.879806 6.141232 6.180328 7.217892 7.234515 3.940798 3.429038 2.929556 2.295100 2.557473 3.240355 0.000000 5.960139 3.314082 2.526190 4.761489 3.961472 4.813756 2.205773 2.784993 1.083831 2.135012 2.716664 4.112895 4.037327 5.082793 5.052379 5.802662 4.783935 4.472859 4.376527 4.003325 5.212575 2.182686 0.000000 7.303812 2.516788 4.011320 5.778573 5.108600 6.424669 2.655185 2.172741 2.109241 1.087634 3.392768 2.650896 4.555699 4.033651 4.809655 6.679448 5.281571 5.014054 5.931937 5.830127 7.147996 4.452430 3.092331 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3.233469 4.467453 1.943345 5.721670 8.458878 6.403728 7.474553 8.274804 9.742361 9.445163 10.754075 10.620611 3.516449 3.504185 5.345127 4.670517 2.266844 2.274577 4.765390 6.237385 7.842684 7.389407 10.082510 9.549467 11.757108 0.000000 11.429351 8.151402 8.498291 10.601714 9.922082 10.568707 7.640724 3.856764 6.190615 5.330372 3.400004 3.400264 2.153965 2.154057 1.086112 11.667344 10.313956 10.216932 10.405274 9.589260 11.070375 8.231080 6.056670 5.876944 4.270907 4.289464 2.480122 2.480685 11.539043 0.000000 1.4462879 0.1915624 0.1774303 -9.92999 -9.91587 -9.91022 -9.90817 -9.90782 -9.90749 -9.90649 -9.90643 -9.90395 -9.88833 -0.95903 -0.94489 -0.85251 -0.79842 -0.73497 -0.71086 -0.68844 -0.67524 -0.62961 -0.58158 -0.56025 -0.55083 -0.52288 -0.51584 -0.47515 -0.47046 -0.46204 -0.43769 -0.41792 -0.41331 -0.40605 -0.38863 -0.38354 -0.38059 -0.36960 -0.36047 -0.34680 -0.33526 -0.33326 -0.32440 -0.30992 -0.30672 -0.30158 -0.27424 -0.26976 -0.23592 -0.21951 -0.21300 -0.20930 -0.20140 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8.240768 8.099011 9.464135 6.589333 4.733896 2.378219 4.351356 0.000000 10.488746 7.492346 7.307999 9.509170 8.781269 9.455779 6.668341 3.454382 5.178658 4.718506 2.172517 3.914978 1.095823 3.439322 2.180030 10.584039 9.291097 9.153199 9.203762 8.468720 9.839894 6.877398 4.701141 5.632342 2.489818 5.011775 0.000000 11.636683 7.230871 8.346074 10.288157 9.627123 10.773378 7.124340 3.458011 5.945803 4.662640 3.922392 2.175048 3.441468 1.095477 2.179860 11.229562 9.710565 9.549973 10.375737 9.982179 11.448532 8.456101 6.302067 4.741537 5.018135 2.503763 4.347120 0.000000 0.990195 6.429508 5.056905 3.284474 4.576993 2.032028 5.978279 8.915399 6.760931 7.849040 9.090584 10.040293 10.311044 11.160481 11.288234 3.528620 3.548633 5.427468 4.790019 2.393627 2.434653 5.020758 6.649288 8.093702 8.418131 10.144546 10.619089 12.043929 0.000000 12.015942 8.294891 8.765076 10.893821 10.193382 11.074371 7.804441 3.949463 6.377575 5.418871 3.442859 3.440380 2.183596 2.181887 1.095572 11.931561 10.479283 10.353700 10.780277 10.140491 11.612262 8.576310 6.295370 5.967664 4.340156 4.346421 2.511894 2.515125 12.252790 0.000000 1.4934906 0.1759137 0.1676807 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6183 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.259543131770 -670.225014767407 0.034528364363 -670.453847644838 -0.228832877431 -670.498361131992 -0.044513487155 -670.573350575187 -0.074989443194 -670.576160710648 -0.002810135461 -670.576459886445 -0.000299175797 -670.576504210755 -0.000044324310 -670.576510313349 -0.000006102594 -670.576635099601 -0.000124786251 -670.576635015415 0.000000084186 -670.576635331625 -0.000000316210 -670.576635386218 -0.000000054593 -670.576635409627 -0.000000023409 -670.576635410669 -0.000000001042 -670.576635410747 -0.000000000078 -670.576635410737 0.000000000010 -670.576635411 17 6.682566614904e+02 -3.344867989521e+03 1.115605752899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38906321e-01 1.52066243e+00 1.42878341e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017931770 -0.001817327 -0.025252873 0.017191568 -0.047446529 -0.033884080 -0.010653753 0.000093195 0.002220347 0.005275348 0.004089301 -0.006476141 0.009780250 -0.005086599 0.001213889 -0.006515019 -0.009396697 0.008355541 -0.017316884 0.046648639 0.032478518 0.041720767 -0.014174214 -0.002194890 0.019540035 -0.003610284 0.001659035 -0.024403485 0.000283051 -0.004577836 -0.010819453 0.025035850 0.008997260 -0.017107375 -0.010362335 -0.007320820 0.001595569 0.010693910 0.004670151 -0.009612172 -0.008034757 -0.003105186 -0.014052576 0.004503500 0.001204433 0.006782497 -0.001187730 0.001365292 -0.003941395 -0.000509457 -0.003819031 -0.000649866 -0.005587231 -0.001436148 0.005874497 -0.000585177 0.006998462 -0.014128132 -0.000605911 0.004762105 0.001159575 -0.001603451 0.015441623 -0.004693825 0.002091877 0.000652133 -0.003418907 0.007189380 0.005586746 0.006604136 -0.007123379 -0.002244561 0.007828306 -0.000203626 -0.000249738 0.003800570 -0.005343248 -0.001958246 -0.000990037 0.006334687 0.002056119 -0.005392393 -0.003391988 -0.001609140 0.004749841 0.016514241 -0.003863695 -0.006139457 0.002592308 0.000330732 0.047446529 0.012873171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.593418679158 -670.593491067637 -0.000072388479 -670.593481972981 0.000009094655 -670.593492103906 -0.000010130925 -670.593512823458 -0.000020719552 -670.593512870799 -0.000000047341 -670.593512981212 -0.000000110413 -670.593512996437 -0.000000015225 -670.593513009846 -0.000000013409 -670.593513009913 -0.000000000067 -670.593513009986 -0.000000000073 -670.593513010007 -0.000000000021 -670.593513010 12 6.672157446169e+02 -3.309116074400e+03 1.098412094594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758314 -18.722398 -14.025675 -9.995779 -9.946241 -9.934243 -9.926522 -9.918323 -9.916682 -9.916377 -9.916021 -9.914866 -9.914376 -9.913562 -9.892346 -0.935361 -0.923319 -0.839084 -0.788359 -0.730977 -0.706743 -0.684312 -0.673803 -0.626028 -0.582053 -0.556505 -0.547000 -0.520974 -0.512040 -0.471154 -0.464841 -0.455818 -0.435901 -0.415878 -0.410984 -0.401080 -0.384772 -0.381714 -0.374176 -0.366171 -0.354664 -0.342678 -0.330614 -0.326774 -0.317758 -0.313960 -0.304242 -0.303925 -0.275141 -0.271249 -0.235825 -0.218710 -0.211788 -0.208547 -0.198233 -0.091799 -0.046032 -0.016176 0.033301 0.041474 0.045217 0.084935 0.098316 0.100271 0.102770 0.116585 0.124341 0.124866 0.130439 0.131377 0.133711 0.148391 0.155830 0.162317 0.171836 0.180813 0.186937 0.197194 0.208530 0.215301 0.221421 0.232545 0.246698 0.251190 0.259482 0.265281 0.273913 0.281683 0.284580 0.293059 0.302337 0.304059 0.315161 0.325890 0.327288 0.334791 0.343348 0.350225 0.355018 0.359689 0.363226 0.369414 0.376322 0.391034 0.400218 0.415235 0.415583 0.417471 0.423360 0.428851 0.441644 0.456453 0.459002 0.475761 0.485487 0.495111 0.502616 0.519565 0.552196 0.572777 0.583220 0.605513 0.629414 0.641567 0.654426 0.657361 0.686279 0.694923 0.717996 0.729840 0.755857 0.787682 0.810428 0.832873 0.856813 0.867017 0.871808 0.894818 0.909395 0.909740 0.928619 0.948396 0.974109 0.983218 0.987906 1.004649 1.028832 1.047991 1.055230 1.107434 1.115550 1.126769 1.136039 1.175349 1.188724 1.207692 1.254214 1.284543 1.309688 1.329260 1.411689 1.467099 1.491909 1.645218 1.714046 22.270457 22.451264 22.470447 22.510126 22.545066 22.581432 22.593606 22.645885 22.649519 22.680491 22.744056 22.771751 31.497591 41.481893 41.572480 29.119180 29.117866 22.045788 15.957936 15.960705 15.959105 15.955010 15.954042 15.955941 15.955341 15.955198 15.955540 15.955020 15.953962 15.956957 2.426112 2.548646 2.110306 1.492617 1.573343 1.530577 1.603822 1.655020 1.626318 1.583276 1.450070 1.508540 1.526135 1.387575 1.041661 1.355272 1.470711 1.263919 1.286273 1.344524 1.295014 1.297073 1.195856 1.363136 1.433408 1.681953 0.999153 1.518501 1.528199 1.575375 1.476005 1.215436 1.399460 1.839435 1.274500 1.133377 2.135409 2.043960 1.318348 2.341969 1.501882 1.376665 1.692856 1.441791 1.565328 1.523646 1.203084 1.383652 1.302716 1.634062 1.229212 1.246959 1.296305 1.235507 1.324649 1.169883 1.515954 1.395130 1.249549 1.429038 1.423175 1.194310 1.657150 1.227165 1.335856 1.281480 1.401354 1.434633 1.531953 1.292364 1.255965 1.421897 1.293970 1.290343 1.427451 1.332839 1.385953 1.386248 1.845515 1.442780 1.585503 1.867588 1.673373 1.908742 2.276573 1.663070 1.620326 1.440235 1.951550 1.798295 2.325402 1.818686 1.899447 2.005714 2.156673 2.164317 2.173591 2.325161 1.551085 1.691614 2.691749 1.595274 2.173203 2.200899 2.296115 2.624838 2.425928 2.955436 2.227863 2.080308 2.319197 2.252219 2.505306 2.318451 2.727781 2.656840 2.681629 2.384876 2.963063 2.826623 2.805931 2.973049 2.980711 2.853033 3.082906 2.898088 2.917761 2.871018 2.935677 2.820149 2.519611 3.003067 2.787482 2.704523 2.626222 2.764774 2.699179 2.666367 2.611539 2.731276 2.847249 2.808114 2.689772 2.960881 2.770212 2.910894 3.039262 3.369914 4.666498 5.129082 57.411564 57.406834 57.408187 57.406161 57.405533 57.397671 57.397197 57.380342 57.391211 57.396589 57.396124 57.380240 80.073684 105.852241 105.844672 6.672157446169D+02 PT1159.800S Fri May 5 15:17:11 2017 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 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.431922 -0.240323 -0.377871 -0.366831 -0.418697 -0.335664 0.229425 0.474179 -0.389731 -0.246553 -0.378888 -0.403300 -0.255853 -0.238995 -0.240591 0.224266 0.253266 0.262729 0.207648 0.194612 0.180782 0.294400 0.209081 0.268619 0.233952 0.248304 0.231918 0.234786 0.341421 0.235834 0.00000 -9.93424 -9.92652 -9.91832 -9.91668 -9.91638 -9.91602 -9.91487 -9.91438 -9.91356 -9.89235 -0.93536 -0.92332 -0.83908 -0.78836 -0.73098 -0.70674 -0.68431 -0.67380 -0.62603 -0.58205 -0.55650 -0.54700 -0.52097 -0.51204 -0.47115 -0.46484 -0.45582 -0.43590 -0.41588 -0.41098 -0.40108 -0.38477 -0.38171 -0.37418 -0.36617 -0.35466 -0.34268 -0.33061 -0.32677 -0.31776 -0.31396 -0.30424 -0.30393 -0.27514 -0.27125 -0.23582 -0.21871 -0.21179 -0.20855 -0.19823 -0.09180 -0.04603 -0.01618 0.03330 0.04147 0.04522 0.08493 0.09832 0.10027 0.10277 0.11658 0.12434 0.12487 0.13044 0.13138 0.13371 0.14839 0.15583 0.16232 0.17184 0.18081 0.18694 0.19719 0.20853 0.21530 0.22142 0.23254 0.24670 0.25119 0.25948 0.26528 0.27391 0.28168 0.28458 0.29306 0.30234 0.30406 0.31516 0.32589 0.32729 0.33479 0.34335 0.35023 0.35502 0.35969 0.36323 0.36941 0.37632 0.39103 0.40022 0.41524 0.41558 0.41747 0.42336 0.42885 0.44164 0.45645 0.45900 0.47576 0.48549 0.49511 0.50262 0.51956 0.55220 0.57278 0.58322 0.60551 0.62941 0.64157 0.65443 0.65736 0.68628 0.69492 0.71800 0.72984 0.75586 0.78768 0.81043 0.83287 0.85681 0.86702 0.87181 0.89482 0.90940 0.90974 0.92862 0.94840 0.97411 0.98322 0.98791 1.00465 1.02883 1.04799 1.05523 1.10743 1.11555 1.12677 1.13604 1.17535 1.18872 1.20769 1.25421 1.28454 1.30969 1.32926 1.41169 1.46710 1.49191 1.64522 1.71405 22.27046 22.45126 22.47045 22.51013 22.54507 22.58143 22.59361 22.64588 22.64952 22.68049 22.74406 22.77175 31.49759 41.48189 41.57248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13238 0.85947 0.94645 0.91903 1.23258 1.04772 1.14948 0.45430 0.28866 0.42078 1.13251 0.85921 0.97168 0.85817 1.29722 1.02989 1.05108 0.46067 0.26961 0.35391 1.15918 0.83113 0.82426 0.71728 0.96491 1.02682 1.11060 0.13273 0.24917 0.37785 1.17428 0.81424 0.72933 0.59785 0.91472 0.85680 0.89660 0.16337 0.06089 0.14813 1.17431 0.81429 0.73106 0.63247 0.77555 0.94255 0.91683 0.05732 0.19378 0.15803 1.17444 0.81430 0.74449 0.60314 0.86156 0.90696 0.80447 0.15809 0.14013 0.10680 1.17454 0.81409 0.79042 0.21732 0.88759 0.82768 0.77220 0.08422 0.07063 0.11769 1.17438 0.81395 0.75900 0.41394 0.90713 0.87196 0.82064 -0.11441 -0.15268 0.03441 1.17436 0.81400 0.74884 0.55934 0.90479 0.87866 0.83365 0.07469 0.16838 0.22409 1.17444 0.81392 0.76131 0.54731 0.91129 0.88722 0.79351 -0.01969 0.17546 0.19150 1.17438 0.81402 0.75237 0.55590 0.92484 0.86987 0.81509 0.11948 0.13756 0.20861 1.17441 0.81403 0.75493 0.55632 0.91421 0.88087 0.80839 0.07074 0.20124 0.21069 1.17442 0.81412 0.75520 0.52754 0.90832 0.88311 0.81286 -0.01488 0.17932 0.19519 1.17441 0.81414 0.75510 0.53038 0.92280 0.87022 0.81274 0.07789 0.08394 0.19256 1.17443 0.81416 0.75748 0.52968 0.93055 0.86471 0.80174 0.13924 0.07324 0.15078 0.51005 0.26770 0.50974 0.23966 0.50790 0.22821 0.51428 0.28009 0.51593 0.29352 0.51566 0.30584 0.49913 0.21128 0.51638 0.28060 0.50791 0.22605 0.51791 0.25979 0.51504 0.24695 0.51591 0.25696 0.51570 0.25372 0.49072 0.16858 0.51549 0.25269 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 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.450847 -0.283968 -0.393921 -0.356210 -0.396202 -0.314368 0.243618 0.471683 -0.380791 -0.236279 -0.372119 -0.385824 -0.235202 -0.234174 -0.235995 0.222244 0.250594 0.263890 0.205624 0.190550 0.178495 0.289584 0.203020 0.266043 0.222306 0.238007 0.227137 0.230585 0.340697 0.231820 0.00000 -4.91216895e-01 1.72723570e+00 1.19782802e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2485 4.3902 3.0446 5.4865 -79.0060 -85.3594 -90.8198 9.5652 13.8565 4.5997 6.0557 -0.2977 -5.7580 9.5652 13.8565 4.5997 -121.1227 29.4011 -6.2038 12.7856 42.1214 36.4230 -11.1542 -1.3573 -3.8564 -19.4497 -7091.3081 -655.4329 -367.7232 95.5160 367.4205 132.0536 -23.5109 38.2436 4.5486 -1068.7891 -1351.6227 -160.9376 49.2274 -39.2455 7.2237 0 -670.593513 4.731E-9 5.675E-5 4.5023,-0.2213323,-4.2809676,7.1115078,10.3019526,3.4197921 C01[X(C12H15N1O2)] -0.4912169 1.7272357 1.197828 @ -0.000026483 -0.000070116 0.000098875 -0.000024015 0.000111153 0.000054403 0.000103618 0.000009444 0.000155793 -0.000014643 -0.000043676 -0.000040997 -0.000009860 0.000040270 -0.000030236 0.000086150 0.000029501 -0.000141315 -0.000072183 -0.000183717 -0.000119534 0.000209358 -0.000038369 0.000020633 0.000082329 0.000021705 0.000017088 -0.000130320 -0.000002143 -0.000031004 -0.000161444 0.000087856 0.000023051 -0.000079309 0.000002980 -0.000009772 0.000038849 -0.000037786 -0.000005470 0.000013710 -0.000004811 -0.000003736 0.000003298 -0.000001505 0.000009949 -0.000001823 -0.000003346 0.000043917 0.000010009 0.000034818 -0.000005904 -0.000030087 -0.000001319 -0.000017030 0.000008093 -0.000032355 0.000014076 -0.000032731 0.000015047 0.000037210 0.000002711 0.000010135 0.000020768 -0.000019158 0.000028480 -0.000062857 -0.000005984 -0.000013127 0.000008892 0.000001289 0.000002350 0.000006010 0.000033856 -0.000005456 -0.000007344 0.000011093 -0.000006605 -0.000009345 0.000018590 0.000003391 0.000004666 0.000001637 -0.000005655 -0.000000740 -0.000013336 0.000054446 -0.000026601 -0.000003215 -0.000001590 -0.000003445 190.13389999999993 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035429 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11748.inp" -scrdir="/scratch/" chk=000035429-Freq.chk nprocshared=8 mem=31GB #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 000035429 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000206 0.000055 0.078608 0.031670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.064261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.8947473562 180 420 180 55 55 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654182 0.000000 4.453955 2.329600 0.000000 2.408838 3.568784 2.531872 0.000000 3.820122 2.839844 1.473360 1.547170 0.000000 1.472139 4.688301 3.118913 1.531060 2.572435 0.000000 5.332104 1.273934 1.393543 3.394737 2.503465 4.178146 0.000000 8.505594 4.356360 4.977694 7.085490 6.343146 7.492666 3.888950 0.000000 6.270814 2.440129 2.430004 4.654093 3.820144 5.118686 1.491653 2.547964 0.000000 7.338580 2.889877 3.690236 5.736896 4.974279 6.303811 2.479695 1.470414 1.366086 0.000000 8.814606 5.333389 5.384876 7.596171 6.841019 7.753139 4.581185 1.425957 3.094052 2.549574 0.000000 9.591043 5.125483 6.174973 8.147144 7.453452 8.666293 4.951321 1.424630 3.789603 2.488112 2.445475 0.000000 10.093017 6.684669 6.785207 8.977634 8.245272 9.072507 5.982562 2.463943 4.498976 3.830788 1.408148 2.819156 0.000000 10.780956 6.523764 7.431578 9.451840 8.763666 9.867651 6.274452 2.469047 5.007144 3.794907 2.826919 1.410602 2.446649 0.000000 11.013023 7.201015 7.698700 9.826652 9.117273 10.053939 6.714549 2.853894 5.298056 4.323364 2.451142 2.446178 1.417162 1.413861 0.000000 2.596395 4.264241 3.459398 1.106773 2.171309 2.155021 4.295927 8.078336 5.646321 6.688635 8.644881 9.091539 10.035283 10.425895 10.856099 0.000000 2.651578 3.147823 2.776482 1.104335 2.178180 2.166158 3.200771 6.677448 4.429866 5.328148 7.320082 7.620110 8.678649 8.936575 9.412720 1.780850 0.000000 4.575654 2.444796 2.079518 2.169664 1.103712 3.506387 2.583655 6.431216 4.035778 4.994686 7.114815 7.402028 8.519096 8.763946 9.263519 2.460202 2.501035 0.000000 4.138594 3.796180 2.106304 2.195571 1.107538 2.823256 3.328987 7.024061 4.489595 5.724081 7.376871 8.204989 8.760755 9.472150 9.723578 2.533416 3.101107 1.791967 0.000000 2.136542 4.513117 2.834290 2.180213 2.854731 1.112160 3.791874 6.704067 4.454576 5.636026 6.852835 7.916290 8.129511 9.047478 9.146608 3.083716 2.505346 3.855449 3.213572 0.000000 2.137150 5.331126 3.460804 2.180559 2.804084 1.113941 4.721902 8.075944 5.634198 6.911824 8.223883 9.321815 9.536708 10.501605 10.602942 2.523046 3.092383 3.791653 2.598030 1.807114 0.000000 4.594062 3.232541 1.020754 3.074043 2.164234 3.185426 2.089524 5.006962 2.555317 3.918230 5.136923 6.324290 6.493294 7.471772 7.549154 4.034767 3.453215 2.970042 2.405345 2.682068 3.343162 0.000000 6.294606 3.389530 2.607560 4.911343 4.080883 5.075953 2.230119 2.853270 1.098881 2.156083 2.857725 4.249999 4.228412 5.274364 5.270552 5.950783 4.855437 4.528926 4.554279 4.284024 5.456524 2.281140 0.000000 7.482714 2.489565 3.980860 5.753485 5.048036 6.539567 2.607474 2.198122 2.089486 1.100443 3.505371 2.659919 4.661966 4.069074 4.893156 6.605010 5.219967 4.852201 5.901041 6.006591 7.223514 4.452770 3.090719 0.000000 8.200591 5.236935 4.822276 7.065724 6.295552 7.080384 4.275965 2.189371 2.818905 2.794791 1.095810 3.443993 2.166530 3.922658 3.438665 8.129158 6.920030 6.704686 6.722616 6.153785 7.453724 4.401964 2.214889 3.877077 0.000000 9.612161 4.835175 6.270498 8.068398 7.414696 8.749552 4.939695 2.178615 4.043605 2.678274 3.438721 1.096799 3.915953 2.176196 3.439659 8.937870 7.457424 7.220264 8.240768 8.099012 9.464135 6.589333 4.733896 2.378219 4.351356 0.000000 10.488746 7.492347 7.307999 9.509170 8.781270 9.455780 6.668342 3.454382 5.178659 4.718506 2.172517 3.914979 1.095824 3.439322 2.180030 10.584040 9.291098 9.153200 9.203762 8.468721 9.839894 6.877399 4.701142 5.632342 2.489819 5.011776 0.000000 11.636683 7.230870 8.346073 10.288156 9.627123 10.773378 7.124340 3.458010 5.945802 4.662639 3.922391 2.175048 3.441467 1.095477 2.179860 11.229562 9.710565 9.549972 10.375736 9.982179 11.448532 8.456101 6.302066 4.741537 5.018134 2.503763 4.347121 0.000000 0.990195 6.429508 5.056905 3.284474 4.576993 2.032028 5.978279 8.915399 6.760931 7.849040 9.090584 10.040293 10.311044 11.160481 11.288234 3.528620 3.548633 5.427468 4.790019 2.393627 2.434653 5.020758 6.649287 8.093701 8.418130 10.144546 10.619089 12.043928 0.000000 12.015941 8.294891 8.765075 10.893820 10.193383 11.074371 7.804441 3.949462 6.377575 5.418870 3.442859 3.440380 2.183596 2.181887 1.095572 11.931561 10.479283 10.353700 10.780277 10.140491 11.612262 8.576309 6.295370 5.967664 4.340156 4.346421 2.511894 2.515125 12.252789 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,4,11,12,10,9,5,6,8,7,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1/rA:30OO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s3;;s7;s8s9;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;s13;s14;s1;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4934909 0.1759137 0.1676807 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= 7260 NPrTT= 36945 LenC2= 6183 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.293663330074 -670.183272677683 0.110390652391 -670.455178201080 -0.271905523397 -670.518282747357 -0.063104546277 -670.588499887187 -0.070217139830 -670.593009307732 -0.004509420545 -670.593428144746 -0.000418837014 -670.593494696684 -0.000066551938 -670.593505002935 -0.000010306251 -670.593505195136 -0.000000192201 -670.593504847809 0.000000347327 -670.593505372887 -0.000000525077 -670.593505380536 -0.000000007650 -670.593505414069 -0.000000033533 -670.593505414938 -0.000000000869 -670.593505415008 -0.000000000070 -670.593505415012 -0.000000000004 -670.593505415 17 6.672157847448e+02 -3.309116210432e+03 1.098412172916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 4160749568 MDV= 4027940744 LenX= 4027940744 LenY= 4027907903 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663892. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 6.58D+02 2.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.25D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 4.02D-01 7.82D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.38D-04 1.07D-03. 56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.66D-08 2.54D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 2.43D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 7.91D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.862 12.917 126.473 21.104 -22.346 95.635 442.139 21.208 247.134 58.603 -74.489 174.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.100S Fri May 5 15:19:29 2017 -18.75831 -18.72240 -14.02567 -9.99578 -9.94624 -9.93424 -9.92652 -9.91832 -9.91668 -9.91638 -9.91602 -9.91487 -9.91438 -9.91356 -9.89234 -0.93536 -0.92332 -0.83908 -0.78836 -0.73098 -0.70674 -0.68431 -0.67380 -0.62603 -0.58205 -0.55650 -0.54700 -0.52097 -0.51204 -0.47115 -0.46484 -0.45582 -0.43590 -0.41588 -0.41098 -0.40108 -0.38477 -0.38171 -0.37417 -0.36617 -0.35466 -0.34268 -0.33061 -0.32677 -0.31776 -0.31396 -0.30424 -0.30393 -0.27514 -0.27125 -0.23583 -0.21871 -0.21179 -0.20855 -0.19823 -0.09180 -0.04603 -0.01617 0.03330 0.04148 0.04522 0.08493 0.09832 0.10027 0.10277 0.11659 0.12434 0.12487 0.13044 0.13138 0.13371 0.14840 0.15583 0.16232 0.17184 0.18082 0.18694 0.19719 0.20853 0.21530 0.22142 0.23255 0.24670 0.25120 0.25949 0.26529 0.27392 0.28169 0.28459 0.29306 0.30234 0.30407 0.31516 0.32589 0.32730 0.33479 0.34335 0.35023 0.35502 0.35969 0.36322 0.36941 0.37632 0.39102 0.40021 0.41524 0.41557 0.41747 0.42337 0.42887 0.44165 0.45645 0.45901 0.47576 0.48549 0.49511 0.50263 0.51957 0.55219 0.57278 0.58322 0.60551 0.62941 0.64157 0.65440 0.65735 0.68627 0.69493 0.71801 0.72984 0.75586 0.78769 0.81043 0.83288 0.85682 0.86702 0.87181 0.89482 0.90940 0.90974 0.92862 0.94840 0.97412 0.98322 0.98791 1.00465 1.02883 1.04799 1.05522 1.10744 1.11556 1.12678 1.13605 1.17535 1.18873 1.20769 1.25422 1.28455 1.30969 1.32926 1.41170 1.46710 1.49191 1.64522 1.71405 22.27046 22.45127 22.47045 22.51013 22.54507 22.58143 22.59361 22.64589 22.64952 22.68049 22.74406 22.77175 31.49759 41.48189 41.57248 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 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.450848 -0.283974 -0.393962 -0.356151 -0.396186 -0.314365 0.243658 0.471666 -0.380781 -0.236263 -0.372140 -0.385812 -0.235168 -0.234172 -0.236002 0.222231 0.250570 0.263887 0.205613 0.190547 0.178487 0.289582 0.203006 0.266035 0.222315 0.237994 0.227125 0.230584 0.340697 0.231826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.110150 -0.283974 -0.104380 0.116650 0.073315 0.054668 0.243658 0.471666 -0.177775 0.029772 -0.149825 -0.147818 -0.008043 -0.003588 -0.004176 0.00000 4.79619525e-01 1.76541082e+00 -1.14577825e+00 2.60862453e+02 1.29169354e+01 1.26472965e+02 2.11044987e+01 -2.23458351e+01 9.56352033e+01 -2.9814 -0.0006 -0.0005 0.0002 2.0678 7.9107 12.0187 28.0665 36.9552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2311 28.0491 36.9408 67.4058 81.9942 93.9377 112.3428 163.0561 207.7385 236.7443 258.1704 273.6483 278.6302 306.8848 377.9316 402.8229 476.3438 495.7289 507.1897 534.3214 568.6003 616.0326 679.5745 691.3845 701.2576 774.0606 786.1478 830.5621 846.0387 871.3680 874.6156 904.8730 924.0558 965.2822 977.5638 987.5482 990.5969 995.2252 1012.6071 1026.1695 1058.0188 1083.0110 1089.7788 1108.5149 1173.5318 1183.1599 1185.9895 1191.1485 1212.0586 1216.4696 1271.7938 1283.2123 1293.8638 1322.0692 1332.6534 1334.4641 1363.3279 1386.0539 1410.3847 1440.1496 1443.2872 1463.9908 1478.9118 1484.9294 1487.5950 1582.9060 1584.9847 1611.3102 1656.0023 2916.8083 2968.1523 2994.7113 3009.7996 3072.1416 3082.7074 3096.0505 3104.6996 3123.8891 3127.2510 3139.9802 3150.6241 3166.6247 3554.9801 3566.1415 4.2086 6.2765 4.9046 2.4973 3.7004 4.4239 3.3195 2.9524 4.0621 4.8698 2.6489 1.2140 3.2610 3.2797 3.5580 2.7542 1.7725 4.0142 1.6051 2.9277 5.6068 6.4210 3.6668 3.5808 1.7751 2.0067 1.6675 2.3643 1.2941 2.1348 1.8658 2.6616 1.4468 3.7176 1.3884 5.0719 4.4371 1.3120 1.2255 2.2051 2.1511 1.6037 3.0792 1.9043 1.0673 1.2007 1.4858 1.1742 1.3329 1.6829 1.2587 1.1585 1.9613 1.5606 1.3217 1.2758 1.2882 6.9204 1.4508 2.2651 1.1690 1.1040 1.7558 1.1074 2.1939 5.6974 6.7586 5.9697 5.6521 1.0555 1.1049 1.0636 1.0616 1.0987 1.1030 1.0923 1.0877 1.0854 1.0874 1.0916 1.0964 1.1016 1.0777 1.0665 0.0003 0.0029 0.0039 0.0067 0.0147 0.0230 0.0247 0.0462 0.1033 0.1608 0.1040 0.0536 0.1492 0.1820 0.2994 0.2633 0.2370 0.5812 0.2433 0.4925 1.0680 1.4357 0.9977 1.0085 0.5143 0.7084 0.6072 0.9609 0.5457 0.9550 0.8409 1.2840 0.7279 2.0409 0.7817 2.9143 2.5653 0.7656 0.7404 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