Gaussian 09 GINC-KIMIK2131 CBGUSER 000048469 EM64L-G09RevD.01 13-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3570.inp" -scrdir="/scratch/" chk=000048469.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 000048469 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 16 9 10 15 9 15 28 10 15 29 7 8 9 10 11 12 14 13 17 18 19 20 21 22 23 24 25 26 27 16 30 1.2308 1.2308 1.2322 1.3869 1.3897 1.0162 1.3869 1.3897 1.0162 1.5391 1.5356 1.5255 1.5254 1.535 1.5349 1.4801 1.5121 1.0949 1.0953 1.0918 1.1011 1.093 1.0934 1.0935 1.0994 1.0943 1.0933 1.0961 1.2008 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 10 10 15 7 7 7 8 8 9 6 6 6 11 11 12 6 6 6 13 13 17 1 1 4 2 2 5 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 28 28 15 29 29 8 9 10 9 10 10 11 12 14 12 14 14 13 17 18 17 18 18 4 6 6 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 126.9215 116.5348 116.3296 126.9207 116.5371 116.3252 109.2978 107.0232 107.0254 109.5204 109.5236 114.3075 109.524 109.515 109.3755 109.5539 109.432 109.4267 110.9688 112.4007 112.9112 106.4113 107.0589 106.6984 122.3041 122.8783 114.718 122.3055 122.8825 114.7125 114.6622 108.1637 114.7932 103.5918 111.1443 103.119 113.7536 114.0603 109.3404 109.1391 105.0477 104.7286 112.421 113.0634 109.4689 108.0988 106.89 106.5548 122.415 122.4202 115.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 7 14 7 14 14 16 14 16 16 30 16 30 1 1 1 1 -1 -1 -2 -2 179.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9405 179.9559 180.0237 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 15 15 28 28 9 9 28 28 15 15 29 29 10 10 29 29 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 12 12 12 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 17 17 17 18 18 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 14 11 12 14 11 12 14 13 17 18 13 17 18 13 17 18 1 4 1 4 1 4 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 169.2842 -14.2484 -5.1712 171.2962 -179.7589 -2.1792 -5.2936 172.2862 -169.2297 14.3014 5.1881 -171.2809 179.7292 2.1496 5.3012 -172.2784 178.4373 -61.4021 58.5116 59.9173 -179.922 -60.0084 -63.0378 57.1229 177.0365 -175.6103 65.3623 -55.4089 -58.6586 -177.686 61.5428 67.4336 -51.5939 -172.3651 87.4156 -89.0291 -30.9596 152.5957 -154.2713 29.284 -87.4413 89.0048 30.9369 -152.617 154.2469 -29.307 64.9373 179.9482 -65.5528 -55.1996 59.8113 174.3103 -175.1717 -60.1608 54.3383 -64.9281 61.1428 178.0018 55.2143 -178.7149 -61.8558 175.1896 -58.7395 58.1195 -57.5573 65.1898 -176.1912 65.0119 -172.241 -53.6221 178.8216 -58.4313 60.1876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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= 7750 NPrTT= 39718 LenC2= 7380 LenP2D= 25486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.72D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00302 0.00308 0.00359 0.00397 0.00626 0.01231 0.01468 0.01848 0.01862 0.01981 0.02733 0.02896 0.03423 0.03569 0.03895 0.04885 0.04993 0.05089 0.05372 0.05511 0.05689 0.05711 0.05748 0.05819 0.06581 0.06996 0.07651 0.07847 0.08114 0.08277 0.09542 0.12338 0.14324 0.14817 0.15604 0.15705 0.15945 0.15958 0.16001 0.16010 0.16024 0.16056 0.16101 0.16139 0.17086 0.20193 0.22460 0.22804 0.23102 0.23817 0.24968 0.25232 0.25297 0.28229 0.28604 0.28997 0.29740 0.30237 0.32362 0.33409 0.33717 0.34093 0.34238 0.34314 0.34382 0.34414 0.34511 0.34526 0.34671 0.34735 0.35947 0.36555 0.37935 0.43805 0.44938 0.44954 0.45185 0.47388 0.47525 0.87959 0.90126 0.90628 1.06169 RFO step: Lambda=-1.37457726D-07. 1 2 0.00073008 0.00000039 0.00000027 0.00000011 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 A52 A53 A54 A55 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 2.37194 2.38044 2.37323 2.67119 2.65046 1.93799 2.66087 2.65766 1.93814 3.10106 2.94997 2.91577 2.91134 2.94933 2.94962 2.79778 2.91688 2.08329 2.08613 2.08737 2.08415 2.08472 2.08218 2.08139 2.08627 2.08947 2.08666 2.08715 2.32824 2.03044 2.22077 2.03436 2.02110 2.22782 2.03585 2.01799 1.92958 1.88259 1.88089 1.89466 1.90230 1.97401 1.93285 1.93692 1.91271 1.89739 1.89738 1.88553 1.99005 1.88175 1.87448 1.90108 1.91845 1.89575 2.08208 2.15317 2.04770 2.07935 2.15177 2.05191 1.93673 1.90370 1.95843 1.88188 1.90359 1.87703 1.94396 1.95095 1.88995 1.89751 1.90143 1.87837 1.94867 1.95135 1.91425 1.90143 1.87152 1.87340 2.15136 2.14297 1.98847 3.21856 3.09994 3.11843 3.14429 2.93462 -0.22987 -0.07433 3.04437 -3.08922 0.02319 -0.07941 3.03301 -3.03005 0.12974 0.04925 -3.07415 -3.13959 0.03103 0.06375 -3.04882 -3.06532 -0.95628 1.12472 1.14874 -3.02541 -0.94441 -0.98796 1.12108 -3.08111 -3.08466 1.08534 -0.95462 -1.02289 -3.13608 1.10715 1.13419 -0.97900 -3.01895 1.39505 -1.72263 -0.69628 2.46922 -2.80977 0.35573 -1.35469 1.76788 0.73998 -2.42063 2.84915 -0.31146 1.11640 -3.09610 -1.01812 -1.01591 1.05477 3.13275 -3.06449 -0.99380 1.08418 -0.94737 1.17918 -3.03778 1.18247 -2.97416 -0.90794 -3.04461 -0.91805 1.14817 -1.05167 1.08363 -3.12360 1.05073 -3.09715 -1.02120 3.12585 -1.02203 1.05392 0.00003 0.00004 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00007 0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00005 0.00002 0.00001 0.00002 0.00003 0.00004 0.00002 0.00002 0.00010 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00011 0.00003 0.00004 0.00003 -0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00005 0.00004 -0.00001 -0.00005 -0.00002 0.00011 -0.00008 -0.00004 0.00002 -0.00005 0.00004 0.00003 -0.00005 -0.00005 0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00005 -0.00003 0.00003 -0.00003 0.00004 0.00003 -0.00009 -0.00001 0.00007 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00013 0.00005 -0.00015 -0.00016 0.00066 0.00070 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0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00035 -0.00009 -0.00005 -0.00011 0.00001 -0.00011 -0.00003 0.00007 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00011 0.00004 0.00002 -0.00007 0.00002 -0.00013 0.00011 -0.00021 0.00026 -0.00005 0.00001 -0.00004 -0.00015 0.00016 -0.00005 0.00010 -0.00001 0.00000 -0.00001 0.00022 -0.00015 0.00000 -0.00007 -0.00001 0.00011 -0.00010 0.00010 -0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00008 0.00006 -0.00005 0.00007 -0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00004 -0.00004 0.00006 -0.00001 -0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00011 -0.00016 0.00015 0.00020 -0.00033 -0.00070 0.00062 0.00025 0.00194 0.00042 0.00099 -0.00053 0.00010 0.00009 -0.00044 -0.00044 -0.00160 -0.00009 -0.00106 0.00044 0.00033 0.00014 0.00013 0.00002 -0.00017 -0.00018 0.00006 -0.00012 -0.00013 -0.00131 -0.00111 -0.00114 -0.00110 -0.00089 -0.00093 -0.00095 -0.00074 -0.00078 0.00041 0.00080 0.00036 0.00075 0.00023 0.00062 -0.00036 -0.00035 -0.00067 -0.00066 -0.00036 -0.00035 0.00012 0.00005 0.00002 0.00037 0.00029 0.00026 0.00035 0.00028 0.00025 0.00012 0.00023 0.00014 -0.00006 0.00004 -0.00004 0.00003 0.00013 0.00005 0.00099 0.00097 0.00100 0.00087 0.00085 0.00087 0.00070 0.00068 0.00070 2.37193 2.38043 2.37324 2.67124 2.65043 1.93800 2.66086 2.65766 1.93815 3.10141 2.94988 2.91572 2.91123 2.94934 2.94950 2.79775 2.91695 2.08328 2.08616 2.08735 2.08419 2.08472 2.08218 2.08140 2.08630 2.08952 2.08665 2.08716 2.32826 2.03044 2.22073 2.03425 2.02114 2.22784 2.03579 2.01801 1.92944 1.88270 1.88068 1.89493 1.90225 1.97402 1.93281 1.93677 1.91287 1.89735 1.89748 1.88551 1.99006 1.88174 1.87471 1.90093 1.91845 1.89568 2.08206 2.15327 2.04760 2.07945 2.15172 2.05186 1.93674 1.90373 1.95845 1.88180 1.90365 1.87698 1.94402 1.95093 1.88995 1.89756 1.90138 1.87831 1.94871 1.95130 1.91431 1.90142 1.87146 1.87341 2.15137 2.14293 1.98845 3.21868 3.09978 3.11859 3.14449 2.93429 -0.23056 -0.07371 3.04461 -3.08729 0.02361 -0.07842 3.03248 -3.02995 0.12983 0.04881 -3.07459 -3.14119 0.03093 0.06269 -3.04838 -3.06499 -0.95614 1.12485 1.14876 -3.02558 -0.94459 -0.98790 1.12095 -3.08124 -3.08597 1.08423 -0.95576 -1.02399 -3.13697 1.10622 1.13324 -0.97974 -3.01973 1.39546 -1.72183 -0.69592 2.46997 -2.80954 0.35635 -1.35505 1.76753 0.73931 -2.42129 2.84879 -0.31181 1.11652 -3.09605 -1.01810 -1.01554 1.05507 3.13301 -3.06413 -0.99352 1.08443 -0.94724 1.17941 -3.03764 1.18242 -2.97412 -0.90798 -3.04457 -0.91792 1.14821 -1.05068 1.08461 -3.12260 1.05160 -3.09630 -1.02032 3.12655 -1.02135 1.05462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.003248 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.883921e-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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 16 9 10 15 9 15 28 10 15 29 7 8 9 10 11 12 14 13 17 18 19 20 21 22 23 24 25 26 27 16 30 1.2552 1.2597 1.2559 1.4135 1.4026 1.0255 1.4081 1.4064 1.0256 1.641 1.5611 1.543 1.5406 1.5607 1.5609 1.4805 1.5435 1.1024 1.1039 1.1046 1.1029 1.1032 1.1018 1.1014 1.104 1.1057 1.1042 1.1045 1.2321 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 9 9 15 10 10 15 7 7 7 8 8 9 6 6 6 11 11 12 6 6 6 13 13 17 1 1 4 2 2 5 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 28 28 15 29 29 8 9 10 9 10 10 11 12 14 12 14 14 13 17 18 17 18 18 4 6 6 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 127.2405 116.5604 115.8003 127.6446 116.6458 115.6223 110.5566 107.8644 107.7672 108.5563 108.9935 113.1026 110.7441 110.9772 109.5902 108.7126 108.7118 108.0327 114.0217 107.8165 107.3999 108.9239 109.9189 108.6182 119.2944 123.3673 117.3244 119.138 123.2872 117.566 110.9662 109.0737 112.2099 107.8238 109.0678 107.5457 111.3806 111.781 108.2863 108.7192 108.9437 107.6226 111.6504 111.8038 109.6784 108.9441 107.2302 107.338 123.2639 122.7829 113.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 7 14 7 14 16 14 16 30 16 1 1 1 -1 -1 -2 184.4101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6135 178.673 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 15 15 28 28 9 9 28 28 15 15 29 29 10 10 29 29 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 12 12 12 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 17 17 17 18 18 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 14 11 12 14 11 12 14 13 17 18 13 17 18 13 17 18 1 4 1 4 1 4 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 168.1414 -13.1705 -4.2588 174.4293 -176.9995 1.3285 -4.5496 173.7784 -173.6092 7.4336 2.8216 -176.1356 -179.8853 1.7776 3.6527 -174.6844 -175.6297 -54.7906 64.4418 65.8179 -173.3431 -54.1106 -56.6061 64.233 -176.5346 -176.7379 62.1854 -54.6955 -58.6075 -179.6841 63.4349 64.9843 -56.0923 -172.9732 79.9305 -98.6996 -39.894 141.4759 -160.988 20.3819 -77.6183 101.2921 42.3978 -138.6918 163.2441 -17.8455 63.965 -177.3934 -58.3341 -58.2075 60.434 179.4933 -175.5821 -56.9406 62.1188 -54.2803 67.5622 -174.0521 67.7508 -170.4068 -52.0211 -174.443 -52.6006 65.7851 -60.2564 62.0875 -178.9691 60.2025 -177.4536 -58.5103 179.098 -58.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695839 0.000000 4.588712 4.588762 0.000000 2.294049 4.034504 2.298966 0.000000 4.034574 2.294121 2.299009 2.345625 0.000000 2.424920 2.424976 4.115660 2.453532 2.453474 0.000000 3.176280 3.176586 4.663564 3.197374 3.197103 1.539115 0.000000 2.814895 2.814931 5.495261 3.711596 3.711693 1.535590 2.507798 0.000000 1.230767 3.681159 3.596034 1.386888 2.817047 1.525462 2.463864 2.500105 0.000000 3.681177 1.230793 3.596091 2.817034 1.386925 1.525447 2.463886 2.500141 2.563158 0.000000 3.763053 3.812234 3.849275 2.947431 2.978204 2.510798 1.534971 3.864824 2.889389 2.924159 0.000000 4.554175 2.968744 5.664855 4.540579 3.828292 2.510629 1.534933 2.955765 3.831912 2.858692 2.507845 0.000000 3.093815 3.253497 5.667637 3.982732 4.046146 2.511243 3.857190 1.512095 2.939153 3.031940 5.019501 4.368408 0.000000 2.988900 4.485417 5.667484 3.839083 4.508051 2.463996 1.480147 2.894095 2.859271 3.778844 2.461442 2.461330 4.256939 0.000000 3.588705 3.588693 1.232171 1.389683 1.389668 2.889177 3.567669 4.266084 2.484000 2.484011 3.032202 4.607721 4.520271 4.601885 0.000000 3.348757 5.610404 6.614230 4.649451 5.633379 3.506396 2.680959 3.645702 3.619498 4.915218 3.504173 3.504710 4.896524 1.200812 5.589932 0.000000 3.891496 2.550004 6.115490 4.575384 4.076528 2.199647 2.822741 1.094949 3.473463 2.710756 4.238345 2.659326 2.102593 3.348470 4.901244 4.131389 0.000000 2.670132 3.864048 6.174168 4.155032 4.600136 2.206215 2.751019 1.095330 2.795021 3.474224 4.177543 3.300942 2.111377 2.534016 4.955981 2.951839 1.757236 0.000000 4.442454 3.437351 3.386948 3.137957 2.426342 2.853769 2.224136 4.272169 3.377303 2.661210 1.091810 2.776667 5.293341 3.443564 2.715023 4.547720 4.518185 4.809492 0.000000 4.598271 4.637055 4.735879 3.970663 3.992456 3.458156 2.149966 4.651151 3.876485 3.901395 1.101113 2.717768 5.933695 2.685087 4.054005 3.539086 4.904661 4.820803 1.723235 0.000000 3.367513 4.509805 3.454034 2.425091 3.220600 2.861115 2.226630 4.261378 2.628497 3.437940 1.093002 3.495460 5.250118 2.738048 2.775979 3.573776 4.855799 4.469881 1.802118 1.718556 0.000000 5.141513 2.416906 5.402283 4.696573 3.430443 2.841350 2.214401 3.432874 4.225616 2.571762 2.763636 1.093393 4.649415 3.438516 4.437519 4.545185 3.019618 4.038011 2.583908 3.052105 3.816700 0.000000 4.758310 3.138998 6.455988 5.140551 4.476018 2.815651 2.218202 2.649394 4.210405 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2.703046 2.856048 1.101844 4.591987 3.430812 4.877700 4.542155 2.751486 3.848081 2.645176 3.220031 3.868134 0.000000 4.746894 3.481928 6.923338 5.378285 4.899669 2.955676 2.219297 2.784261 4.294592 3.598160 3.509277 1.101422 4.243355 2.678335 5.722224 3.500520 2.194616 2.836115 3.827070 3.728969 4.393600 1.790572 0.000000 5.325546 4.050206 6.818453 5.543604 5.030522 3.586845 2.176352 4.099276 4.744581 4.031957 2.678664 1.104006 5.599408 2.732419 5.755489 3.561214 3.724637 4.169882 2.981671 2.438850 3.713801 1.795187 1.779950 0.000000 3.977817 2.934183 5.211458 4.063276 3.543339 2.885764 4.411342 2.205552 3.429278 2.790821 5.426578 4.793814 1.105699 5.150001 4.189997 6.037556 2.531815 3.111916 5.383231 6.409863 5.623543 4.601120 4.642705 5.894129 0.000000 2.716618 4.182186 5.293345 3.573828 4.156409 2.901602 4.386167 2.206348 2.721058 3.559335 5.450865 5.178425 1.104215 4.648672 4.263280 5.268340 3.101048 2.538914 5.728857 6.399867 5.393354 5.346294 4.986265 6.201692 1.798500 0.000000 4.082332 4.193264 6.660040 5.051668 5.046874 3.547835 4.810882 2.179577 4.028023 4.071495 6.137581 5.082530 1.104472 5.104288 5.557168 5.707578 2.490500 2.518580 6.351383 6.982270 6.372633 5.180427 4.575194 6.132803 1.779298 1.779335 0.000000 2.493676 5.109991 2.542112 1.025539 3.273865 3.446996 4.257096 4.533923 2.084749 3.863025 4.078850 5.726023 4.660532 4.569000 2.066634 5.207729 5.465519 4.784562 4.382571 4.991183 3.249563 5.936019 6.248658 6.368412 4.818108 4.053840 5.686561 0.000000 5.089617 2.488658 2.534061 3.272652 1.025619 3.444592 4.282982 4.519274 3.855252 2.080836 4.007751 4.826768 4.692658 5.610562 2.068159 6.787117 4.707390 5.464969 3.269367 4.990334 4.086433 4.219266 5.520386 5.572159 4.051957 4.937224 5.689793 4.103223 0.000000 3.994070 6.809841 7.794448 5.650695 6.862453 4.649567 3.784827 4.789841 4.565027 6.095157 4.510554 4.492780 5.987920 2.306016 6.756819 1.074462 5.247925 3.922743 5.576747 4.381581 4.539035 5.563473 4.389222 4.461486 6.878640 5.937164 6.361391 5.892074 7.817077 0.000000 0.7041586 0.4755520 0.4554609 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= 185 185 185 185 185 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 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= 7750 NPrTT= 39718 LenC2= 7335 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.94D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.253772660921 -760.907759588018 0.346013072902 -761.564660521478 -0.656900933460 -761.727207857601 -0.162547336123 -761.731205356478 -0.003997498877 -761.737074323372 -0.005868966894 -761.737591881274 -0.000517557903 -761.737615329871 -0.000023448596 -761.737619305009 -0.000003975138 -761.737545632089 0.000073672920 -761.737544837060 0.000000795030 -761.737546143975 -0.000001306916 -761.737546233441 -0.000000089466 -761.737546272216 -0.000000038774 -761.737546276374 -0.000000004158 -761.737546276736 -0.000000000362 -761.737546276798 -0.000000000062 -761.737546276786 0.000000000012 -761.737546277 18 7.592632553162e+02 -4.178803693257e+03 1.457400960073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14589972e-01 1.34879578e-01 -4.62969900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014955559 0.015672087 0.027182208 0.003145719 -0.034644718 -0.014403051 0.032188373 0.016356988 -0.005760347 0.004512861 0.004752453 0.008525356 0.006796621 -0.008808825 -0.002605392 -0.006009095 -0.016151285 0.018070586 -0.007772041 0.012107152 -0.014346435 0.000047235 -0.009331547 0.011196128 0.005445477 -0.018732365 -0.018297584 -0.007709442 0.024074077 0.017268610 -0.014838014 0.021531109 -0.025938148 -0.013338515 0.002443033 -0.019571593 0.002804155 -0.010811551 0.014482535 0.046249890 -0.027736862 -0.024555726 -0.011744846 -0.005854802 0.005447377 -0.044470678 0.027453074 0.018730146 0.001881630 0.000470618 -0.008316080 -0.001552510 0.009455875 -0.003611917 0.005441957 -0.004920040 0.001888586 -0.004427224 0.000863391 -0.003361108 0.003370531 -0.000205913 0.005459992 0.005793310 -0.003692520 0.001747794 0.000292449 -0.003467942 0.004646706 -0.002330486 0.005557859 -0.001962635 0.005701561 -0.004502561 -0.002402694 0.000823015 0.005323727 0.004097816 -0.002534488 -0.005049473 0.003445505 0.004440171 0.006380264 0.003428530 0.007747078 -0.001866100 -0.003398627 -0.004999133 0.003334795 0.002913461 0.046249890 0.013717638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.761537204611 -761.761562611637 -0.000025407026 -761.761562341734 0.000000269903 -761.761562723658 -0.000000381923 -761.761562815697 -0.000000092039 -761.761562822506 -0.000000006809 -761.761562823392 -0.000000000885 -761.761562823487 -0.000000000095 -761.761562823483 0.000000000004 -761.761562823 9 7.581256812174e+02 -4.114115302100e+03 1.425810027699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.779873 -18.779676 -18.776671 -14.077354 -14.075266 -10.075599 -10.047076 -10.043042 -9.975155 -9.968206 -9.918684 -9.910296 -9.910194 -9.908688 -9.899404 -9.891028 -1.017843 -0.991276 -0.988300 -0.902987 -0.865635 -0.792881 -0.730544 -0.678554 -0.668590 -0.639535 -0.636858 -0.615972 -0.589653 -0.566695 -0.532716 -0.523432 -0.483245 -0.469163 -0.465162 -0.433212 -0.422545 -0.411280 -0.409039 -0.401005 -0.392984 -0.388048 -0.378685 -0.366399 -0.364251 -0.354042 -0.345456 -0.340981 -0.329793 -0.316152 -0.308966 -0.302364 -0.274481 -0.270060 -0.269039 -0.258906 -0.244718 -0.240961 -0.227537 -0.104994 -0.067245 -0.019322 0.000679 0.003237 0.038702 0.060859 0.066969 0.082851 0.092144 0.094439 0.101758 0.113362 0.115814 0.119325 0.125102 0.133373 0.140010 0.146693 0.148232 0.157585 0.167271 0.168273 0.171429 0.172285 0.176147 0.184275 0.190491 0.196736 0.206818 0.215379 0.226132 0.246405 0.248930 0.263173 0.274541 0.282696 0.289492 0.295996 0.308118 0.316028 0.326565 0.338154 0.344197 0.356588 0.366692 0.374525 0.384697 0.391625 0.396754 0.410670 0.420546 0.427687 0.433708 0.449629 0.470610 0.475773 0.482536 0.500994 0.506584 0.515072 0.543246 0.549545 0.558425 0.577958 0.580762 0.597405 0.615007 0.642408 0.657691 0.681020 0.701889 0.714846 0.750222 0.773193 0.799698 0.812803 0.817474 0.823947 0.836699 0.847381 0.858237 0.874197 0.890425 0.913838 0.922892 0.940174 0.963246 0.972287 0.991764 1.008053 1.014631 1.059847 1.078999 1.095444 1.116533 1.127806 1.140313 1.141114 1.177254 1.196009 1.203304 1.225605 1.250922 1.304378 1.317544 1.337373 1.401998 1.422025 1.486123 1.612797 1.733471 1.775856 22.306872 22.373415 22.473199 22.494840 22.564420 22.597693 22.637336 22.650678 22.664658 22.687406 22.771740 31.445550 31.463020 41.501161 41.541718 41.566578 29.116491 29.117434 29.116343 22.042815 22.042847 15.958754 15.956143 15.956084 15.960432 15.957037 15.950176 15.957040 15.955457 15.955644 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16.9009 4.2221 -2035.9060 -1097.6168 -1029.8928 -190.3965 -156.1636 24.8302 5.1665 -50.1367 1.3264 -458.4380 -471.2567 -352.3687 36.1468 -20.2373 27.7553 0 -761.7615628 7.716E-9 3.654E-5 -1.8918784,-0.1653503,2.0572288,-2.4972116,1.093668,-3.1000105 C01 [X(C11H14N2O3)] -0.4402952 0.0320504 -0.3808042 @ -0.000010554 0.000030702 0.000017813 -0.000015986 -0.000021281 -0.000032919 0.000051606 -0.000015558 0.000042816 0.000011829 0.000001986 -0.000037500 -0.000024646 0.000027404 0.000002687 0.000137107 -0.000017936 0.000054218 -0.000089841 0.000017317 -0.000041987 -0.000004314 0.000034726 -0.000034415 -0.000012621 -0.000045396 0.000019488 -0.000017716 -0.000004432 0.000046886 0.000024461 -0.000058781 0.000049261 0.000055694 0.000005250 0.000068861 -0.000004621 -0.000003237 -0.000013384 0.000065327 -0.000067245 -0.000046102 -0.000044446 0.000089490 -0.000107607 -0.000081816 0.000044271 0.000017437 0.000004529 -0.000011120 0.000001775 -0.000008227 -0.000005814 0.000016584 -0.000021463 -0.000006390 -0.000017786 -0.000021816 0.000030727 -0.000038227 -0.000016632 0.000023691 -0.000000860 0.000004822 -0.000009669 -0.000012120 -0.000019992 -0.000015454 0.000012125 -0.000030577 -0.000001770 -0.000019021 0.000050363 -0.000010773 0.000000174 0.000014542 0.000007595 0.000018399 0.000018190 -0.000020270 0.000018408 -0.000006878 0.000018269 0.000009756 0.000009974 0.000000153 -0.000016571 -0.000016298 -0.000016454 0.000021813 208.12929999999994 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000048469 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5055.inp" -scrdir="/scratch/" chk=000048469-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 000048469 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000893 0.000168 0.084250 0.023359 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.161365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.4180081450 188 440 188 59 59 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 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827952 0.000000 4.635460 4.636709 0.000000 2.304299 4.091419 2.340217 0.000000 4.073503 2.301462 2.338316 2.354851 0.000000 2.467098 2.467891 4.249121 2.526085 2.522684 0.000000 3.233493 3.211394 5.061556 3.445883 3.466455 1.641012 0.000000 2.891701 2.915427 5.523020 3.728761 3.714352 1.561055 2.632265 0.000000 1.255177 3.746434 3.662354 1.413532 2.833121 1.542961 2.574318 2.520051 0.000000 3.737518 1.259672 3.659684 2.840461 1.408071 1.540615 2.570867 2.525044 2.572873 0.000000 3.925519 3.749598 4.463699 3.367046 3.323533 2.634970 1.560720 4.004906 3.105561 3.003684 0.000000 4.611352 3.102217 6.185945 4.836150 4.237531 2.638784 1.560869 3.058628 3.959562 3.089657 2.536781 0.000000 3.282355 3.439321 5.570296 3.977393 3.992288 2.604077 4.040151 1.543549 3.027142 3.100537 5.236989 4.527872 0.000000 2.980415 4.569549 5.973110 4.003941 4.704447 2.552269 1.480521 3.087883 2.918316 3.870729 2.471915 2.461499 4.487918 0.000000 3.620975 3.630773 1.255858 1.402561 1.406375 2.994902 3.906392 4.283939 2.522854 2.525769 3.551470 5.046932 4.454859 4.846583 0.000000 3.387924 5.762347 6.921240 4.831416 5.850785 3.650157 2.710405 3.930727 3.727537 5.055740 3.517414 3.495937 5.230089 1.232054 5.842598 0.000000 3.947748 2.599530 6.138942 4.579002 4.063220 2.169183 2.842714 1.102428 3.467101 2.697541 4.246025 2.663968 2.168323 3.478318 4.910245 4.366027 0.000000 2.659729 3.937304 6.184304 4.127858 4.583756 2.164768 2.772677 1.103931 2.746994 3.464430 4.243725 3.282574 2.182259 2.655235 4.948547 3.202331 1.791952 0.000000 4.600839 3.240960 4.121046 3.575306 2.816795 2.909781 2.211260 4.311690 3.570097 2.674517 1.104586 2.770956 5.417226 3.438573 3.315091 4.557575 4.407820 4.791138 0.000000 4.717936 4.614310 5.419659 4.378363 4.383965 3.591551 2.185675 4.808414 4.068726 4.022599 1.102882 2.759865 6.154965 2.683168 4.597690 3.496028 4.942263 4.896496 1.783882 0.000000 3.502309 4.341911 3.883644 2.735396 3.323602 2.881123 2.225875 4.346630 2.764169 3.352679 1.103187 3.520122 5.401930 2.772302 3.095282 3.644417 4.824843 4.521501 1.798140 1.779592 0.000000 5.146640 2.361460 5.953572 4.966448 3.830500 2.840337 2.214575 3.316631 4.288653 2.703046 2.856048 1.101844 4.591987 3.430812 4.877699 4.542155 2.751486 3.848081 2.645176 3.220031 3.868135 0.000000 4.746894 3.481928 6.923338 5.378285 4.899669 2.955676 2.219297 2.784261 4.294591 3.598160 3.509278 1.101422 4.243356 2.678336 5.722224 3.500520 2.194616 2.836114 3.827071 3.728970 4.393601 1.790573 0.000000 5.325546 4.050206 6.818453 5.543604 5.030522 3.586844 2.176351 4.099276 4.744580 4.031957 2.678665 1.104005 5.599407 2.732419 5.755489 3.561214 3.724636 4.169881 2.981671 2.438850 3.713801 1.795187 1.779950 0.000000 3.977817 2.934182 5.211458 4.063277 3.543339 2.885764 4.411342 2.205552 3.429278 2.790820 5.426579 4.793815 1.105699 5.150001 4.189997 6.037557 2.531816 3.111917 5.383231 6.409862 5.623543 4.601121 4.642706 5.894129 0.000000 2.716617 4.182186 5.293345 3.573828 4.156409 2.901602 4.386167 2.206347 2.721057 3.559334 5.450864 5.178425 1.104214 4.648671 4.263280 5.268340 3.101048 2.538914 5.728857 6.399866 5.393353 5.346293 4.986264 6.201691 1.798500 0.000000 4.082332 4.193264 6.660040 5.051669 5.046875 3.547835 4.810882 2.179576 4.028023 4.071494 6.137582 5.082530 1.104473 5.104287 5.557168 5.707578 2.490500 2.518580 6.351383 6.982270 6.372633 5.180427 4.575193 6.132802 1.779299 1.779336 0.000000 2.493676 5.109991 2.542112 1.025539 3.273866 3.446997 4.257096 4.533923 2.084750 3.863025 4.078850 5.726023 4.660531 4.568999 2.066635 5.207728 5.465519 4.784562 4.382571 4.991183 3.249563 5.936019 6.248658 6.368412 4.818108 4.053840 5.686561 0.000000 5.089617 2.488659 2.534060 3.272651 1.025618 3.444592 4.282981 4.519274 3.855252 2.080836 4.007750 4.826768 4.692657 5.610561 2.068159 6.787116 4.707390 5.464968 3.269367 4.990333 4.086433 4.219266 5.520386 5.572158 4.051956 4.937223 5.689793 4.103222 0.000000 3.994069 6.809841 7.794447 5.650694 6.862453 4.649567 3.784827 4.789842 4.565027 6.095157 4.510554 4.492779 5.987920 2.306016 6.756819 1.074462 5.247925 3.922743 5.576747 4.381581 4.539035 5.563473 4.389222 4.461485 6.878640 5.937164 6.361390 5.892074 7.817076 0.000000 C11H14N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,12,14,8,9,10,15,7,6,4,5,1,2,3/E:(3,4)(7,8)(12,13)(14,15)/CRV:1.2,5.2,7.3,8.3,9.3,14.1,15.1,16.1/rA:30O1O1O1NNCCCC3C3CCCC2C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s7;s3s4s5;s14;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s5;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7041585 0.4755520 0.4554609 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= 7750 NPrTT= 39718 LenC2= 7335 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.94D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.277199522109 -760.788606864543 0.488592657566 -761.462088883221 -0.673482018678 -761.754560713157 -0.292471829935 -761.755532751347 -0.000972038190 -761.760720046347 -0.005187295000 -761.761337257922 -0.000617211575 -761.761416070277 -0.000078812355 -761.761428427725 -0.000012357448 -761.761431649000 -0.000003221275 -761.761614036521 -0.000182387521 -761.761614549709 -0.000000513188 -761.761614388604 0.000000161104 -761.761614638496 -0.000000249892 -761.761614668678 -0.000000030182 -761.761614668986 -0.000000000308 -761.761614669420 -0.000000000434 -761.761614669418 0.000000000002 -761.761614669420 -0.000000000002 -761.761614669 19 7.581254133251e+02 -4.114114789068e+03 1.425809752929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 17766 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 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= 8.18D-15 1.08D-09 XBig12= 2.83D+02 8.46D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.31D+02 2.31D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 8.85D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 7.47D-04 4.60D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 1.25D-07 3.41D-05. 9 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 1.41D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 3.01D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.581 -0.172 127.006 13.275 -11.155 121.458 307.043 5.598 238.067 53.327 -51.966 223.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.700S 2017-05-13T01:45:43.000+02:00 -18.77988 -18.77968 -18.77667 -14.07735 -14.07528 -10.07560 -10.04709 -10.04305 -9.97518 -9.96821 -9.91869 -9.91028 -9.91021 -9.90867 -9.89941 -9.89102 -1.01785 -0.99128 -0.98830 -0.90300 -0.86564 -0.79289 -0.73054 -0.67856 -0.66860 -0.63953 -0.63686 -0.61597 -0.58966 -0.56670 -0.53273 -0.52343 -0.48325 -0.46917 -0.46517 -0.43321 -0.42255 -0.41128 -0.40904 -0.40101 -0.39299 -0.38805 -0.37867 -0.36640 -0.36424 -0.35404 -0.34545 -0.34098 -0.32979 -0.31615 -0.30897 -0.30237 -0.27448 -0.27007 -0.26904 -0.25891 -0.24473 -0.24097 -0.22754 -0.10501 -0.06726 -0.01933 0.00067 0.00322 0.03869 0.06085 0.06695 0.08285 0.09214 0.09446 0.10177 0.11337 0.11581 0.11932 0.12511 0.13336 0.13999 0.14669 0.14823 0.15759 0.16727 0.16826 0.17143 0.17227 0.17615 0.18428 0.19048 0.19674 0.20683 0.21537 0.22613 0.24642 0.24892 0.26317 0.27451 0.28269 0.28949 0.29598 0.30810 0.31603 0.32657 0.33816 0.34420 0.35659 0.36666 0.37452 0.38470 0.39162 0.39675 0.41067 0.42051 0.42771 0.43371 0.44962 0.47056 0.47577 0.48253 0.50098 0.50657 0.51503 0.54323 0.54952 0.55848 0.57794 0.58078 0.59738 0.61503 0.64239 0.65774 0.68100 0.70188 0.71484 0.75019 0.77319 0.79969 0.81279 0.81746 0.82393 0.83669 0.84737 0.85825 0.87418 0.89043 0.91379 0.92285 0.94018 0.96323 0.97229 0.99176 1.00806 1.01463 1.05984 1.07901 1.09545 1.11652 1.12781 1.14030 1.14110 1.17727 1.19600 1.20334 1.22562 1.25093 1.30437 1.31754 1.33736 1.40198 1.42202 1.48610 1.61278 1.73346 1.77584 22.30686 22.37341 22.47319 22.49483 22.56442 22.59770 22.63735 22.65067 22.66466 22.68739 22.77173 31.44554 31.46301 41.50116 41.54171 41.56657 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.193070 -0.215861 -0.217182 -0.379007 -0.381272 0.084566 0.129048 -0.424116 0.144412 0.135537 -0.742502 -0.733070 -0.723459 0.254715 0.152840 -0.528307 0.241130 0.252988 0.234191 0.239924 0.241996 0.263360 0.238275 0.221961 0.225986 0.238268 0.225581 0.363834 0.363942 0.285289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.193070 -0.215861 -0.217182 -0.015173 -0.017330 0.084566 0.129048 0.070003 0.144412 0.135537 -0.026391 -0.009474 -0.033624 0.254715 0.152840 -0.243018 0.00000 4.93106767e-01 -3.94300317e-02 -3.08134989e-01 1.62581222e+02 -1.72281524e-01 1.27005899e+02 1.32751386e+01 -1.11551796e+01 1.21457610e+02 -12.2209 -3.8640 -0.0008 -0.0007 -0.0004 11.0159 38.1247 52.4290 100.5603 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 37.2577 52.2389 100.5542 121.4579 145.0231 150.2408 158.7724 171.6162 186.8355 213.5523 222.7217 235.7125 249.0290 303.6409 310.2280 339.1823 350.7720 367.9663 372.3707 386.9466 446.4515 484.0982 526.7702 541.2791 585.7984 620.1874 632.4579 638.3218 651.1044 653.2393 687.8010 708.3420 750.4355 773.6511 782.5064 799.1524 894.4268 919.9594 935.2682 954.7110 967.3018 996.6366 1019.8031 1076.3102 1105.7767 1137.0622 1147.0056 1162.7860 1199.8686 1223.9643 1290.9331 1304.8342 1336.6137 1367.1558 1374.8710 1375.5909 1389.7364 1392.3465 1410.2216 1448.9313 1462.5399 1471.5477 1479.1235 1481.4275 1487.8768 1495.7522 1609.4761 1646.6703 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