Gaussian 09 GINC-KIMIK2151 CBGUSER 000110663 EM64L-G09RevD.01 9-Aug-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 281.2705609999999 0 1 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14038.inp" -scrdir="/scratch/" chk=000110663.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110663 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 32 32 32 31 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 8 12 9 12 4 5 6 7 13 14 12 9 10 17 11 18 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.8286 1.7397 1.8286 1.74 1.9505 1.6291 1.629 1.6155 1.4179 1.4178 1.2871 1.5331 1.5243 1.0971 1.5243 1.0971 1.0959 1.0949 1.0959 1.0959 1.0959 1.0949 1.5139 1.0942 1.0936 1.5139 1.0938 1.0938 1.0936 1.095 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 9 3 3 3 5 5 6 4 4 4 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 19 19 20 9 9 9 22 22 23 1 1 2 5 5 5 15 15 25 6 6 6 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 5 6 7 6 7 7 13 14 12 9 10 17 10 17 17 8 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 7 7 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 95.9177 95.9266 115.1171 115.1123 109.1104 99.8902 108.5521 108.5441 120.0702 120.0902 123.4129 106.988 109.3243 107.6585 113.0563 110.7092 108.9465 106.9842 109.3156 107.6428 113.0469 110.7325 108.9594 111.2635 110.7656 111.8455 106.9895 108.2155 107.5546 111.849 111.2501 110.7654 108.2137 107.5614 106.9954 115.4303 122.2678 122.3019 109.0006 109.4661 109.7357 110.0889 109.7202 108.818 109.0126 109.5569 110.0139 109.5199 110.1556 108.5688 110.9435 110.6199 110.5814 108.8472 108.8394 106.8968 110.933 110.6352 110.6288 108.7924 108.849 106.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 12 8 8 12 12 12 9 9 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 12 12 9 9 9 12 12 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 10 17 2 7 8 11 18 1 7 13 13 13 14 14 14 12 12 12 15 25 26 16 27 28 1 2 2 11 18 2 11 18 2 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35.1821 157.9395 -83.8498 -11.392 168.5946 35.1276 157.8661 -83.9214 -11.3022 168.7112 -62.5934 173.5221 60.0038 62.5863 -173.5258 -60.0014 -173.8379 59.9958 -47.6829 179.9983 -59.5373 59.8211 -179.9952 -60.1633 59.1151 179.9999 -0.0144 -46.2399 -166.6241 70.7901 -166.6431 72.9727 -49.6132 70.7985 -49.5857 -172.1715 58.084 176.9578 -63.073 177.1456 -63.9805 55.9886 -59.319 59.5549 179.524 -63.0568 58.0908 176.9632 55.9882 177.1358 -63.9918 179.5567 -59.2957 59.5767 179.9736 -59.1234 59.1063 59.8929 -179.2041 -60.9744 -59.8397 61.0633 179.293 179.628 -59.5348 58.7238 59.7733 -179.3896 -61.131 -59.569 61.2681 179.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 11026 NPrTT= 51746 LenC2= 9675 LenP2D= 28398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.76D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00236 0.00265 0.00355 0.00415 0.00422 0.00488 0.00607 0.00763 0.01022 0.01436 0.02879 0.03767 0.04360 0.04415 0.04592 0.05223 0.05504 0.05559 0.05660 0.05674 0.05685 0.05723 0.05742 0.05776 0.05835 0.05862 0.06049 0.06548 0.07575 0.08493 0.10725 0.11452 0.12291 0.12602 0.13325 0.13558 0.14008 0.14301 0.15540 0.15746 0.15862 0.15974 0.15985 0.16010 0.16059 0.16073 0.16116 0.16205 0.16285 0.16370 0.16633 0.16892 0.17353 0.19509 0.20054 0.21268 0.21573 0.22271 0.23094 0.23691 0.24775 0.25601 0.26959 0.28626 0.29701 0.30327 0.30646 0.31762 0.32032 0.32402 0.34029 0.34144 0.34152 0.34180 0.34188 0.34224 0.34240 0.34261 0.34294 0.34330 0.34364 0.34400 0.34448 0.34457 0.34682 0.34751 0.35348 0.35510 0.37299 0.40503 0.43055 0.47947 0.48231 0.50780 0.81271 RFO step: Lambda=-8.88806696D-08. 1 2 3 0.00143090 0.00000123 0.00000000 0.00000075 0.00000004 0.00000004 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 R31 R32 R33 R34 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 A56 A57 A58 A59 A60 A61 A62 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 3.61348 3.45955 3.62775 3.49630 3.92809 3.26579 3.26931 3.31858 2.82320 2.81632 2.44712 2.90865 2.90639 2.08791 2.90417 2.08817 2.08601 2.08762 2.08716 2.08717 2.08586 2.08788 2.88340 2.09329 2.08939 2.88354 2.09298 2.09229 2.08995 2.08470 2.08455 2.08973 2.08459 2.08496 1.67103 1.65351 2.05581 2.00892 2.07048 1.73530 1.75908 1.78146 2.05372 2.05802 2.22124 1.86827 1.89550 1.85098 1.98773 1.91535 1.93945 1.87092 1.89193 1.84916 1.98686 1.91731 1.94094 1.93866 1.92315 1.94087 1.87489 1.88918 1.89518 1.94066 1.93714 1.92454 1.88797 1.89575 1.87591 1.98459 2.05662 2.24197 1.85259 1.90220 1.88907 1.95490 1.95519 1.90749 1.85367 1.90193 1.89480 1.95599 1.94954 1.90592 1.91555 1.93172 1.93118 1.89373 1.89613 1.89471 1.91682 1.93088 1.93175 1.89463 1.89474 1.89418 0.64845 2.80174 -1.39567 -0.18282 2.95490 0.67235 2.82410 -1.37440 -0.22408 2.92189 0.82140 -1.36028 3.10210 0.88487 3.09875 -1.38206 0.78767 -1.48379 3.01578 -2.91495 -0.80644 1.26641 -3.04772 -0.93744 1.13667 3.11298 -0.03314 -0.87055 -2.96262 1.13101 -2.96578 1.22534 -0.96423 1.13073 -0.96133 3.13229 0.99929 3.07487 -1.10594 3.07911 -1.12849 0.97388 -1.03026 1.04532 -3.13549 -1.10286 0.99966 3.07644 0.97729 3.07982 -1.12659 -3.12893 -1.02640 1.05038 -3.12038 -1.03065 1.07044 1.08866 -3.10479 -1.00370 -1.06196 1.02777 3.12886 -3.13229 -1.04117 1.05908 1.07580 -3.11626 -1.01601 -1.06937 1.02176 3.12201 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00004 -0.00005 0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00013 0.00022 -0.00023 -0.00001 0.00005 0.00013 0.00013 -0.00015 -0.00015 0.00011 -0.00014 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00008 0.00006 -0.00013 0.00013 0.00009 -0.00003 0.00003 -0.00050 0.00020 -0.00003 -0.00004 -0.00003 0.00006 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-0.00090 -0.00085 0.00002 0.00010 0.00003 -0.00007 0.00003 -0.00007 0.00006 -0.00015 -0.00002 0.00003 -0.00001 -0.00008 0.00001 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00001 0.00001 -0.00012 -0.00005 -0.00015 0.00005 0.00028 -0.00003 0.00018 0.00016 -0.00004 -0.00005 0.00003 0.00000 0.00003 0.00001 0.00013 -0.00008 -0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00009 0.00001 -0.00007 -0.00003 -0.00003 -0.00009 0.00013 0.00003 -0.00007 0.00011 -0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00001 -0.00004 0.00007 0.00000 -0.00002 -0.00002 0.00005 0.00003 -0.00006 0.00000 0.00001 -0.00002 -0.00016 -0.00020 -0.00019 0.00006 0.00013 -0.00007 0.00001 -0.00007 0.00003 -0.00005 0.00114 0.00139 0.00112 0.00032 0.00016 0.00024 0.00003 0.00001 0.00008 -0.00026 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2.08762 2.08714 2.08715 2.08586 2.08788 2.88339 2.09325 2.08943 2.88355 2.09299 2.09226 2.08995 2.08467 2.08454 2.08973 2.08456 2.08496 1.67115 1.65353 2.05574 2.00886 2.07030 1.73528 1.75922 1.78171 2.05371 2.05770 2.22161 1.86820 1.89541 1.85098 1.98779 1.91534 1.93954 1.87108 1.89189 1.84923 1.98682 1.91720 1.94093 1.93868 1.92323 1.94093 1.87484 1.88911 1.89514 1.94063 1.93716 1.92464 1.88796 1.89568 1.87590 1.98446 2.05657 2.24214 1.85259 1.90217 1.88937 1.95479 1.95510 1.90743 1.85379 1.90195 1.89466 1.95590 1.94959 1.90595 1.91556 1.93160 1.93125 1.89377 1.89611 1.89473 1.91683 1.93106 1.93156 1.89464 1.89472 1.89418 0.64792 2.80119 -1.39615 -0.18216 2.95538 0.67270 2.82446 -1.37403 -0.22467 2.92151 0.82197 -1.35959 3.10251 0.88445 3.09819 -1.38242 0.78763 -1.48373 3.01576 -2.91747 -0.80910 1.26384 -3.04610 -0.93584 1.13823 3.11364 -0.03270 -0.87042 -2.96251 1.13126 -2.96553 1.22556 -0.96386 1.13083 -0.96126 3.13250 0.99911 3.07468 -1.10609 3.07882 -1.12878 0.97363 -1.03045 1.04513 -3.13564 -1.10247 1.00003 3.07687 0.97782 3.08032 -1.12602 -3.12859 -1.02609 1.05075 -3.11990 -1.03019 1.07090 1.08924 -3.10424 -1.00315 -1.06116 1.02855 3.12963 -3.13354 -1.04227 1.05797 1.07451 -3.11741 -1.01717 -1.07068 1.02059 3.12083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000015 0.004792 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792237e-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 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 8 12 9 12 4 5 6 7 13 14 12 9 10 17 11 18 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.9122 1.8307 1.9197 1.8502 2.0787 1.7282 1.73 1.7561 1.494 1.4903 1.295 1.5392 1.538 1.1049 1.5368 1.105 1.1039 1.1047 1.1045 1.1045 1.1038 1.1049 1.5258 1.1077 1.1057 1.5259 1.1076 1.1072 1.106 1.1032 1.1031 1.1058 1.1031 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 9 3 3 3 5 5 6 4 4 4 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 19 19 20 9 9 9 22 22 23 1 1 2 5 5 5 15 15 25 6 6 6 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 5 6 7 6 7 7 13 14 12 9 10 17 10 17 17 8 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 7 7 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 95.743 94.7391 117.789 115.1027 118.6295 99.4252 100.7876 102.07 117.6695 117.916 127.2679 107.0439 108.6042 106.0532 113.8885 109.7416 111.1221 107.1959 108.3998 105.9491 113.8389 109.8536 111.2077 111.0771 110.1885 111.2035 107.4233 108.2422 108.5856 111.1916 110.99 110.2681 108.1726 108.6184 107.4818 113.7087 117.8354 128.4555 106.1453 108.9883 108.2357 112.0073 112.0244 109.291 106.2073 108.9724 108.5643 112.0701 111.7002 109.2011 109.7527 110.6794 110.6482 108.5029 108.6403 108.5588 109.8257 110.6311 110.6812 108.5541 108.5604 108.5283 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 12 8 8 12 12 12 9 9 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 12 12 9 9 9 12 12 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 10 17 2 7 8 11 18 1 7 13 13 13 14 14 14 12 12 12 15 25 26 16 27 28 1 2 2 11 18 2 11 18 2 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 37.1535 160.5281 -79.9659 -10.4749 169.3033 38.5229 161.8091 -78.7471 -12.8388 167.4117 47.0628 -77.9383 177.7375 50.6996 177.5451 -79.1863 45.1303 -85.0148 172.7915 -167.0143 -46.2056 72.5598 -174.6216 -53.7112 65.1262 178.3608 -1.8986 -49.879 -169.7455 64.8018 -169.9269 70.2066 -55.2461 64.7861 -55.0804 179.4669 57.2552 176.1772 -63.3658 176.4203 -64.6578 55.7992 -59.0295 59.8925 -179.6505 -63.1893 57.2764 176.2672 55.9947 176.4605 -64.5487 -179.2743 -58.8086 60.1822 -178.7845 -59.0518 61.332 62.3758 -177.8915 -57.5078 -60.8457 58.887 179.2707 -179.4671 -59.6545 60.6809 61.639 -178.5484 -58.2131 -61.2701 58.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 281.2705609999999 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941771 0.000000 5.513494 5.027379 0.000000 4.194542 3.108956 1.950517 0.000000 4.780655 3.142724 3.025860 1.629053 0.000000 4.721890 2.907660 3.025696 1.628950 2.493768 0.000000 2.659771 2.660430 2.911623 1.615489 2.634060 2.633843 0.000000 1.828644 2.707743 6.797828 5.143774 5.314273 5.339959 3.900571 0.000000 2.707846 1.828599 6.601008 4.775871 4.917189 4.528222 3.901210 1.533076 0.000000 2.740867 4.110561 8.108534 6.542699 6.824795 6.659469 5.203986 1.524333 2.550363 0.000000 4.110490 2.740651 7.763135 5.848535 5.653354 5.458634 5.204078 2.550190 1.524292 3.196534 0.000000 1.739734 1.739992 4.155355 2.560584 3.155991 3.063355 1.287135 2.650776 2.651113 3.998735 3.998649 0.000000 5.029951 3.955016 3.558405 2.641748 1.417864 3.854148 3.180341 5.597588 5.535174 7.090962 6.224568 3.698192 0.000000 4.914307 3.564380 3.558433 2.641834 3.854178 1.417762 3.180345 5.648025 4.801099 6.758703 5.854524 3.533932 5.150589 0.000000 6.076428 4.620756 4.911752 3.938176 2.387469 4.825900 4.540654 6.266733 6.112250 7.752036 6.459061 4.807577 1.513916 6.214484 0.000000 5.945459 4.162860 4.911766 3.938264 4.825880 2.387557 4.540671 6.328440 5.193241 7.334381 5.966511 4.635331 6.214507 1.513906 7.053179 0.000000 2.400995 2.993167 7.008411 5.343031 5.209965 5.721477 4.188633 1.097122 2.177974 2.147850 2.737400 3.029720 5.256086 6.259144 5.739961 6.983178 0.000000 2.993488 2.400697 6.790488 5.063263 5.485622 4.586743 4.190266 2.178226 1.097066 2.738160 2.147938 3.030553 6.262515 4.529921 6.959998 4.778698 3.086344 0.000000 2.922760 4.865907 8.424554 6.999045 7.291075 7.326996 5.543367 2.176277 3.503122 1.095882 4.177964 4.448296 7.380538 7.453900 8.078339 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7.293038 8.008101 5.315002 1.537996 2.579116 0.000000 4.216474 2.812405 6.277614 6.315018 6.627638 7.891676 5.394064 2.577404 1.536818 3.218798 0.000000 1.830713 1.850162 3.773975 2.741351 3.441063 3.975602 1.294962 2.776416 2.774045 4.139644 4.144479 0.000000 6.459300 5.109093 3.649191 2.759791 1.493974 3.322361 4.105358 7.405990 6.674680 8.674684 7.677333 4.852187 0.000000 5.726268 5.794376 3.618141 2.761955 4.058981 1.490335 3.412738 7.114797 7.295979 8.424834 8.471649 4.595737 4.701756 0.000000 7.028432 5.681855 4.963066 4.033006 2.414101 4.671132 5.042609 7.872744 6.984628 8.991490 7.936546 5.582526 1.525829 6.115731 0.000000 6.926263 7.248261 4.979479 4.046779 5.000119 2.412249 4.706261 8.460243 8.698083 9.689851 9.931736 5.947387 5.420502 1.525902 6.760440 0.000000 2.458779 2.994983 5.903036 5.622150 6.455784 6.810022 4.246794 1.104875 2.176862 2.193373 2.793321 3.087987 7.784179 7.015422 8.414450 8.404813 0.000000 2.988288 2.464180 6.021878 5.361966 5.315177 6.808198 4.241417 2.178398 1.105010 2.798086 2.193514 3.067643 6.501472 7.622057 6.590102 8.945797 3.091396 0.000000 2.966972 4.971236 8.060541 7.277979 7.822353 8.224721 5.615949 2.192045 3.532684 1.103869 4.216270 4.566074 9.259062 8.495141 9.664859 9.684497 2.544416 3.799579 0.000000 3.808712 4.659673 8.114590 7.638605 8.064581 8.871510 6.171038 2.181415 2.875953 1.104723 2.947172 4.933541 9.387073 9.268477 9.673119 10.589444 2.536833 3.199097 1.780232 0.000000 3.026747 4.515433 7.933824 7.031188 7.192042 8.145051 5.475711 2.194097 2.823002 1.104475 3.592170 4.355956 8.555071 8.718909 8.701544 9.922279 3.114496 2.589593 1.789328 1.793892 0.000000 4.504102 3.024624 6.136584 6.443280 7.009963 7.988825 5.578801 2.822255 2.192911 3.594052 1.104481 4.370585 8.046544 8.395498 8.477134 9.891316 2.585382 3.114371 4.424308 3.234907 4.230836 0.000000 4.959656 2.965266 6.210023 6.389948 6.519146 8.055047 5.726314 3.530549 2.189845 4.215836 1.103789 4.567817 7.399148 8.750978 7.538635 10.212395 3.794970 2.541962 5.253605 3.960130 4.421681 1.788482 0.000000 4.650912 3.812941 7.354761 7.271142 7.509217 8.802254 6.216618 2.874397 2.181495 2.946786 1.104860 4.934457 8.594519 9.385684 8.752671 10.819285 3.193440 2.540230 3.959791 2.382186 3.232762 1.794377 1.780945 0.000000 6.778669 4.978594 3.062883 2.877483 2.129775 3.672684 4.400386 7.516111 6.690503 8.871510 7.523138 5.037608 1.107723 4.867847 2.195887 5.715278 7.779549 6.647999 9.501442 9.492264 8.852542 7.789437 7.166897 8.506218 0.000000 7.003350 5.957663 4.061972 3.076464 2.118548 3.025281 4.507908 8.133306 7.544307 9.402775 8.617760 5.458025 1.105660 4.341078 2.194523 4.776273 8.472629 7.397674 9.897462 10.176273 9.297946 8.942615 8.406295 9.538519 1.805208 0.000000 6.191681 5.799284 3.082197 2.935361 4.381544 2.126279 3.848679 7.353395 7.438132 8.751853 8.464381 4.898898 4.851175 1.107556 6.348905 2.196606 7.133340 7.872172 8.877042 9.504556 9.133927 8.280456 8.685914 9.439494 4.763757 4.555557 0.000000 5.006673 5.511596 3.966134 3.020955 4.444091 2.120765 3.071310 6.436152 6.823121 7.679127 8.029944 4.141935 5.354648 1.107193 6.696037 2.191716 6.286375 7.206846 7.646845 8.538700 8.031563 7.918633 8.438901 8.882362 5.557108 5.137732 1.805316 0.000000 8.118674 6.627230 5.572922 4.890844 3.389535 5.395279 6.059369 8.921214 7.976899 10.055081 8.840815 6.628760 2.166080 6.784205 1.105953 7.308035 9.434905 7.592929 10.748934 10.705338 9.766030 9.360960 8.361913 9.670350 2.550420 2.539714 6.935293 7.476159 0.000000 6.946437 6.066538 5.650876 4.358000 2.652177 4.774518 5.117362 7.958402 7.188349 8.961847 8.269217 5.703570 2.175774 6.257833 1.103175 6.769749 8.591606 6.682872 9.576942 9.718587 8.574290 8.883827 7.958413 9.006167 3.109612 2.539992 6.670140 6.773656 1.792904 0.000000 6.739917 5.131776 4.989798 4.228869 2.670894 5.210388 5.037432 7.349971 6.312066 8.426807 7.147375 5.322112 2.175322 6.635320 1.103097 7.458928 7.931295 5.868987 9.189747 9.024804 8.113556 7.746592 6.662529 7.931244 2.531749 3.107769 6.815107 7.101416 1.794387 1.791214 0.000000 7.480288 7.911997 5.589133 4.902684 6.016552 3.387601 5.442092 8.972486 9.328665 10.185227 10.519031 6.614240 6.455446 2.166990 7.830809 1.105836 8.805415 9.665704 10.092954 11.063335 10.503525 10.383813 10.861065 11.400260 6.665308 5.826566 2.547603 2.539555 8.364726 7.869008 8.505919 0.000000 6.768986 7.465618 5.637190 4.336936 5.061060 2.655660 4.734137 8.451135 8.761650 9.568111 10.094125 5.988376 5.590991 2.175187 6.783071 1.103120 8.503521 8.906026 9.513037 10.532162 9.709590 10.145160 10.416012 10.915048 6.078811 4.926986 3.109698 2.533070 7.383878 6.613083 7.507734 1.793341 0.000000 7.685477 7.685832 5.065327 4.284946 5.014475 2.665120 5.273654 9.169429 9.251835 10.447784 10.447419 6.536928 5.122694 2.175966 6.451508 1.103313 9.147879 9.455660 10.524746 11.329209 10.638637 10.434397 10.623141 11.376565 5.376985 4.328790 2.537650 3.106837 6.848033 6.515652 7.248170 1.793568 1.791002 0.000000 0.4947367 0.1877326 0.1658126 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 51746 LenC2= 9201 LenP2D= 26465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.40D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 217 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2092.75163483516 -2092.76342765604 -0.011792820886 -2093.16761535037 -0.404187694327 -2093.16865979712 -0.001044446745 -2093.25840290331 -0.089743106197 -2093.26878009808 -0.010377194768 -2093.26947539203 -0.000695293951 -2093.26962726731 -0.000151875273 -2093.26963054952 -0.000003282209 -2093.26992985225 -0.000299302732 -2093.26992991425 -0.000000062003 -2093.26993027783 -0.000000363576 -2093.26993067896 -0.000000401133 -2093.26993070098 -0.000000022026 -2093.26993070333 -0.000000002342 -2093.26993070354 -0.000000000208 -2093.26993070362 -0.000000000087 -2093.26993070352 0.000000000100 -2093.26993070 18 2.088290422753e+03 -8.575800253782e+03 2.581561322279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346957725. IVT= 178674 IEndB= 178674 NGot= 2818572288 MDV= 2477618944 LenX= 2477618944 LenY= 2477566519 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42491156e+00 1.32029781e-01 -1.17841832e+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 31 32 33 34 16 16 16 15 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009022717 0.002037230 0.045557968 0.004836875 -0.001808603 -0.051940022 0.048628111 -0.004426669 0.031979111 0.065120654 -0.007281670 0.021874730 -0.007084457 0.003360818 -0.053841875 -0.003138652 -0.009751445 -0.053838495 -0.058332581 0.014205092 0.048261879 -0.017095639 -0.001216965 -0.011363587 -0.021089907 0.002144640 -0.004420963 -0.004845597 -0.000795607 0.000873282 -0.003354129 0.000808090 -0.003604033 0.010629692 0.000130185 0.008451466 0.003289499 0.029523775 0.005575117 -0.001011961 -0.028454395 0.007163570 -0.000865075 -0.004066845 -0.007669794 -0.000424840 0.003321940 -0.007978365 0.002846254 0.004398977 -0.003994368 -0.001103838 -0.004584177 0.004822847 -0.001397784 0.002712100 0.004453613 -0.003380544 0.001977865 -0.004983170 0.000677183 -0.005364211 0.002477051 0.002319847 0.005285562 -0.001234675 0.002326869 -0.002662264 -0.003977905 -0.006253748 -0.001917565 0.000824177 -0.006778221 0.003752684 0.007002564 0.006748810 0.000635580 0.007673281 0.006483970 -0.001347486 0.007976320 -0.008313836 -0.000533235 0.007097165 0.000428584 0.006380022 0.002985015 0.005715924 -0.000513748 -0.001976243 -0.005718463 0.000191350 -0.002963530 -0.000942784 -0.006206647 0.003552144 -0.005517765 0.000962092 -0.002947934 0.005620266 -0.000896471 -0.001866339 0.065120654 0.016865200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2093.33540369556 -2093.33544220373 -0.000038508179 -2093.33543970888 0.000002494852 -2093.33556228731 -0.000122578431 -2093.33556267169 -0.000000384371 -2093.33556246199 0.000000209698 -2093.33556282011 -0.000000358118 -2093.33556284928 -0.000000029173 -2093.33556285040 -0.000000001126 -2093.33556285086 -0.000000000460 -2093.33556285090 -0.000000000031 -2093.33556285094 -0.000000000040 -2093.33556285 12 2.086257149375e+03 -8.334635237754e+03 2.462853833498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346957725. IVT= 178674 IEndB= 178674 NGot= 2818572288 MDV= 2477618944 LenX= 2477618944 LenY= 2477566519 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V V V V V V V V V V V -88.113406 -88.111239 -88.047127 -76.493129 -18.784156 -18.780329 -14.014833 -10.014186 -9.965042 -9.963764 -9.948378 -9.947444 -9.917534 -9.915767 -9.886940 -9.886347 -7.714505 -7.711926 -7.647725 -6.462677 -5.737483 -5.734695 -5.732764 -5.730321 -5.724189 -5.721803 -5.673926 -5.660659 -5.660127 -4.679080 -4.678760 -4.678382 -0.952589 -0.918079 -0.866292 -0.796168 -0.716875 -0.711928 -0.691006 -0.678133 -0.655993 -0.648519 -0.602128 -0.577614 -0.552774 -0.540022 -0.532490 -0.483574 -0.458723 -0.453415 -0.442697 -0.417368 -0.414850 -0.412350 -0.399085 -0.387284 -0.378923 -0.372250 -0.364306 -0.362309 -0.357188 -0.353186 -0.345231 -0.338578 -0.333343 -0.330772 -0.319991 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1.042184 1.049215 1.073310 1.078070 1.079922 1.082906 1.086447 1.094709 1.111593 1.112180 1.121003 1.156920 1.197273 1.249511 1.260032 1.272983 1.293458 1.364055 1.543667 1.706374 4.607648 4.725932 4.757178 5.088757 5.104577 5.112920 5.127840 5.158609 5.172910 5.209309 5.222754 5.292449 6.298213 7.306224 7.360841 7.442364 22.396215 22.467039 22.487400 22.495121 22.553366 22.614652 22.618720 22.623003 22.623928 31.515161 41.448272 41.532787 166.670166 191.497707 191.600279 191.696731 121.095955 121.096005 121.096337 106.133026 29.117631 29.117622 22.044418 15.957407 15.958549 15.958455 15.960413 15.960400 15.956812 15.956751 15.956714 15.956721 18.392539 18.393122 18.392929 15.609130 17.453096 17.453919 17.460220 17.460610 17.472508 17.472745 17.448747 17.469216 17.469856 14.674994 14.675241 14.675459 2.488268 2.649015 2.021563 1.594464 1.827606 1.780079 1.736519 1.560454 1.988573 2.122577 1.645132 1.878870 1.533021 1.658507 1.490316 1.864834 1.375208 1.618771 1.398851 1.178802 1.035108 1.111625 1.526132 1.719696 1.470990 1.337436 1.195008 1.443994 1.432244 1.399736 1.301402 1.233241 1.309685 1.143451 1.204061 1.220132 1.614698 1.929770 1.938853 2.126167 2.046848 2.124892 2.026100 1.930418 1.911549 1.819556 1.866804 1.947977 2.347517 2.934442 2.607527 2.452479 2.247961 2.440165 2.440380 1.747515 1.231462 1.718838 1.178605 1.433782 1.347263 1.248574 1.133928 1.279993 1.121731 1.018723 1.368930 1.866939 1.091391 1.117878 1.096228 1.046683 1.251175 1.161090 1.221546 1.349882 1.138999 1.193262 1.259885 1.293309 1.453615 1.353242 1.368919 1.608564 1.143481 1.408780 1.483465 1.425507 1.475748 1.489164 1.288057 1.220257 1.352950 1.313252 1.292513 1.634911 1.996149 1.758276 1.959038 1.981661 2.324070 2.644694 2.627260 2.469666 2.680638 2.508896 1.834431 2.559177 1.779960 2.391827 2.734256 2.444651 2.685882 2.488723 2.425676 2.582077 2.486362 2.462717 2.654403 2.451955 2.633372 2.556602 2.638574 2.472635 2.624893 2.669305 2.849728 2.736524 2.744758 2.828606 2.742794 2.682410 3.022301 2.978711 3.214233 3.011707 2.844076 2.918606 2.809204 3.026241 2.977050 3.012395 2.981788 2.600809 2.709248 2.892991 2.557254 2.534582 2.536309 2.637327 2.658291 2.944252 2.603534 2.618840 2.764756 2.613370 3.036717 2.715469 2.832550 2.690346 2.792473 3.999060 4.879278 5.200251 11.790058 11.507522 11.488108 13.849076 13.875660 13.850625 13.860370 13.843211 13.855487 13.824467 13.813218 13.860306 25.431992 29.532120 29.720237 29.766946 57.400853 57.413779 57.405420 57.405100 57.405085 57.370726 57.389395 57.381530 57.381602 80.068994 105.851709 105.846439 431.506208 494.980337 495.165620 495.272415 2.086257149375D+03 PT20404.100S Wed Aug 9 21:13:21 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 31 32 33 34 S S S P O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.429554 0.455751 -0.171374 0.644883 -0.454665 -0.455341 -0.170210 -0.420750 -0.422234 -0.678141 -0.675036 -0.625443 -0.203960 -0.201455 -0.670599 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74111 1.22724 0.97900 1.00694 1.09107 0.85618 1.78875 1.79788 1.80731 0.21214 0.21102 0.20955 0.57781 0.69201 0.81251 0.29495 0.56844 0.81599 0.74112 1.22722 0.97929 1.00664 1.09563 0.83949 1.79241 1.79331 1.80764 0.21177 0.21167 0.20944 0.62339 0.63250 0.81691 0.40971 0.45733 0.83312 0.74113 1.22723 0.97877 1.00926 1.07617 0.92370 1.80453 1.79628 1.79238 0.21107 0.21231 0.21286 0.76074 0.65647 0.60764 0.91495 0.71508 0.61457 0.74232 1.22720 0.95564 1.02508 1.02074 0.48929 1.82877 1.82893 1.82958 0.16594 0.16519 0.16442 0.54399 0.55150 0.56742 0.38616 0.37688 0.33152 1.13249 0.85929 0.94521 0.95757 1.11801 1.21897 1.04607 0.38230 0.42391 0.38445 1.13248 0.85932 0.94222 0.96087 1.20441 1.07762 1.10558 0.45981 0.35126 0.37464 1.15971 0.83039 0.86481 0.82836 0.90915 1.08179 0.94976 -0.00036 0.32065 0.31327 1.17444 0.81408 0.71772 0.71227 0.83905 0.80972 0.92486 0.07579 0.06088 0.24732 1.17445 0.81407 0.71759 0.71402 0.76668 0.87011 0.93391 0.10600 0.02833 0.25172 1.17422 0.81436 0.72369 0.69512 0.85571 0.93132 0.92704 0.11910 0.22275 0.20651 1.17422 0.81436 0.72360 0.69475 0.90841 0.88673 0.91950 0.18977 0.16093 0.19838 1.17465 0.81407 0.77129 0.61633 0.89173 0.84556 0.75613 0.03179 0.25539 0.24487 1.17446 0.81426 0.75031 0.60366 0.76397 0.87744 0.92585 0.08658 0.12271 0.08447 1.17446 0.81426 0.74949 0.60250 0.94411 0.85279 0.77145 0.13228 0.08452 0.08670 1.17423 0.81437 0.72785 0.67408 0.92529 0.91693 0.87433 0.20913 0.20424 0.13577 1.17423 0.81437 0.72775 0.67394 0.89456 0.89737 0.92428 0.16968 0.17314 0.20814 0.50980 0.18874 0.50973 0.19013 0.50778 0.25167 0.50869 0.26319 0.50696 0.25918 0.50689 0.25866 0.50751 0.24991 0.50887 0.26465 0.51093 0.26334 0.51441 0.25812 0.51142 0.26252 0.51403 0.26256 0.50688 0.28634 0.50844 0.25756 0.50857 0.26018 0.50704 0.28573 0.50840 0.25695 0.50863 0.26208 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 31 32 33 34 S S S P O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.310099 0.311399 -0.255155 0.799421 -0.468279 -0.468205 -0.257529 -0.376138 -0.376897 -0.669840 -0.670661 -0.401819 -0.203697 -0.212561 -0.656208 -0.657452 0.301465 0.300143 0.240553 0.228121 0.233863 0.234453 0.242579 0.226480 0.225725 0.227462 0.226068 0.223404 0.206779 0.234000 0.231247 0.207234 0.234658 0.229286 0.00000 -1.62374544e+00 2.58456492e-01 -1.26242500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1271 0.6569 -0.3209 4.1914 -94.3436 -123.9253 -128.4509 -7.9349 -4.7663 -9.5184 21.2296 -8.3520 -12.8776 -7.9349 -4.7663 -9.5184 20.1491 -9.3827 35.8915 51.0595 12.9674 9.9065 49.7475 0.6267 18.1282 -21.2056 -5708.8807 -1903.2235 -1194.0844 278.1610 111.2802 283.1696 132.3420 145.1795 142.5317 -1299.0750 -1228.4260 -511.7665 -9.9762 63.7981 123.4775 0 -2093.3355629 4.896E-9 2.776E-5 15.7837168,-6.2095347,-9.5741821,-5.8993769,-3.5436578,-7.0766929 C01 [X(C9H18N1O2P1S3)] -1.6237454 0.2584565 -0.1262425 @ -0.000010224 -0.000044629 0.000004950 -0.000020094 -0.000027339 -0.000006651 0.000007088 0.000013305 -0.000000042 -0.000077565 -0.000076186 -0.000044436 0.000034836 0.000063716 0.000048161 0.000031222 0.000052260 -0.000035215 -0.000025150 0.000029641 -0.000003092 -0.000033906 0.000066936 0.000004797 0.000032031 -0.000063195 -0.000005550 0.000024129 0.000012081 -0.000008116 -0.000001991 0.000010023 0.000001559 0.000106674 0.000071974 0.000003781 -0.000048482 -0.000051682 -0.000015234 0.000002218 -0.000061062 0.000065992 -0.000001285 -0.000007787 0.000005103 -0.000000310 -0.000022014 0.000002283 0.000002753 0.000006536 0.000000367 -0.000005059 -0.000013730 0.000008262 -0.000007560 -0.000007358 -0.000000710 -0.000004330 -0.000006705 -0.000002724 -0.000011601 -0.000008268 0.000010282 -0.000005754 0.000000656 -0.000009435 -0.000002153 0.000002642 -0.000005501 -0.000008645 0.000009722 0.000008303 -0.000016069 -0.000003415 -0.000022621 0.000027046 0.000003022 -0.000000700 -0.000001198 0.000026073 -0.000005275 0.000004973 0.000016157 -0.000015116 -0.000000602 -0.000003719 -0.000006122 -0.000001980 -0.000010274 0.000011643 0.000003594 0.000000269 -0.000011099 0.000008142 0.000007038 0.000003335 0.000008576 0.000001557 0.000013829 -0.000009324 0.000013754 0.000004991 281.2705609999999 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000110663 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H18NO2PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.2705609999999 0 1 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15267.inp" -scrdir="/scratch/" chk=000110663-Freq.chk nprocshared=8 mem=21GB #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 000110663 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 32 32 32 31 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000232 0.000060 0.084975 0.029474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.1886920247 228 504 228 79 79 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 34 34 34 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 0 0 0 0 281.2705609999999 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081955 0.000000 5.535059 3.660518 0.000000 4.406988 3.509685 2.078653 0.000000 4.984696 3.997815 3.264503 1.728182 0.000000 5.294533 5.125970 3.219494 1.730046 2.637973 0.000000 2.691163 2.842545 3.301945 1.756116 2.684517 2.710646 0.000000 1.912168 2.793130 6.054916 5.482668 6.044833 6.703763 4.014021 0.000000 2.784031 1.919721 5.564045 5.177866 5.468389 6.657553 4.049030 1.539193 0.000000 2.810389 4.227246 7.579353 6.878975 7.293038 8.008101 5.315002 1.537997 2.579116 0.000000 4.216474 2.812405 6.277614 6.315018 6.627638 7.891676 5.394064 2.577404 1.536819 3.218798 0.000000 1.830714 1.850162 3.773976 2.741351 3.441064 3.975603 1.294962 2.776415 2.774044 4.139644 4.144479 0.000000 6.459300 5.109093 3.649191 2.759792 1.493974 3.322360 4.105358 7.405990 6.674680 8.674684 7.677333 4.852187 0.000000 5.726268 5.794376 3.618141 2.761955 4.058982 1.490336 3.412738 7.114796 7.295979 8.424834 8.471649 4.595737 4.701757 0.000000 7.028432 5.681856 4.963066 4.033006 2.414100 4.671131 5.042609 7.872743 6.984628 8.991490 7.936546 5.582527 1.525829 6.115731 0.000000 6.926263 7.248261 4.979479 4.046779 5.000119 2.412249 4.706261 8.460242 8.698082 9.689851 9.931736 5.947387 5.420503 1.525901 6.760440 0.000000 2.458779 2.994982 5.903036 5.622149 6.455784 6.810021 4.246793 1.104875 2.176862 2.193373 2.793322 3.087986 7.784179 7.015421 8.414449 8.404812 0.000000 2.988288 2.464180 6.021879 5.361967 5.315177 6.808198 4.241417 2.178398 1.105010 2.798086 2.193514 3.067643 6.501472 7.622058 6.590102 8.945796 3.091396 0.000000 2.966972 4.971235 8.060541 7.277978 7.822353 8.224721 5.615949 2.192045 3.532684 1.103869 4.216270 4.566074 9.259062 8.495140 9.664859 9.684496 2.544415 3.799579 0.000000 3.808711 4.659672 8.114590 7.638604 8.064581 8.871510 6.171037 2.181415 2.875953 1.104723 2.947172 4.933541 9.387073 9.268476 9.673119 10.589443 2.536832 3.199097 1.780232 0.000000 3.026747 4.515433 7.933825 7.031188 7.192043 8.145051 5.475711 2.194097 2.823002 1.104475 3.592170 4.355956 8.555071 8.718909 8.701544 9.922279 3.114496 2.589593 1.789328 1.793892 0.000000 4.504103 3.024624 6.136584 6.443280 7.009963 7.988824 5.578801 2.822256 2.192911 3.594052 1.104481 4.370584 8.046544 8.395498 8.477134 9.891315 2.585383 3.114371 4.424308 3.234907 4.230836 0.000000 4.959657 2.965266 6.210024 6.389948 6.519146 8.055047 5.726314 3.530549 2.189845 4.215836 1.103788 4.567817 7.399149 8.750978 7.538636 10.212395 3.794970 2.541961 5.253605 3.960130 4.421680 1.788481 0.000000 4.650913 3.812940 7.354762 7.271143 7.509217 8.802255 6.216618 2.874398 2.181496 2.946786 1.104860 4.934456 8.594519 9.385684 8.752671 10.819285 3.193441 2.540230 3.959791 2.382186 3.232762 1.794376 1.780945 0.000000 6.778670 4.978594 3.062883 2.877483 2.129774 3.672683 4.400386 7.516111 6.690503 8.871511 7.523138 5.037609 1.107722 4.867847 2.195887 5.715277 7.779549 6.647999 9.501442 9.492264 8.852542 7.789437 7.166898 8.506218 0.000000 7.003350 5.957662 4.061971 3.076464 2.118548 3.025280 4.507908 8.133305 7.544306 9.402775 8.617759 5.458025 1.105659 4.341078 2.194523 4.776273 8.472628 7.397674 9.897461 10.176272 9.297946 8.942614 8.406295 9.538519 1.805207 0.000000 6.191682 5.799284 3.082197 2.935361 4.381544 2.126279 3.848679 7.353394 7.438132 8.751853 8.464381 4.898898 4.851175 1.107556 6.348905 2.196605 7.133339 7.872172 8.877041 9.504556 9.133927 8.280456 8.685914 9.439494 4.763757 4.555557 0.000000 5.006674 5.511596 3.966134 3.020955 4.444091 2.120766 3.071311 6.436152 6.823121 7.679128 8.029945 4.141936 5.354648 1.107192 6.696037 2.191714 6.286376 7.206846 7.646845 8.538700 8.031563 7.918634 8.438902 8.882362 5.557107 5.137732 1.805315 0.000000 8.118674 6.627230 5.572922 4.890844 3.389534 5.395279 6.059369 8.921213 7.976898 10.055081 8.840814 6.628760 2.166080 6.784206 1.105953 7.308035 9.434904 7.592929 10.748933 10.705337 9.766030 9.360959 8.361913 9.670350 2.550420 2.539714 6.935293 7.476159 0.000000 6.946437 6.066538 5.650876 4.358000 2.652177 4.774517 5.117363 7.958402 7.188348 8.961847 8.269217 5.703570 2.175774 6.257833 1.103174 6.769749 8.591606 6.682872 9.576942 9.718586 8.574290 8.883827 7.958413 9.006167 3.109612 2.539991 6.670140 6.773656 1.792904 0.000000 6.739918 5.131777 4.989798 4.228870 2.670894 5.210388 5.037433 7.349971 6.312066 8.426807 7.147374 5.322112 2.175322 6.635320 1.103098 7.458928 7.931295 5.868987 9.189747 9.024804 8.113556 7.746591 6.662529 7.931244 2.531750 3.107769 6.815108 7.101416 1.794387 1.791214 0.000000 7.480288 7.911997 5.589133 4.902684 6.016552 3.387602 5.442092 8.972486 9.328665 10.185227 10.519031 6.614241 6.455446 2.166989 7.830809 1.105836 8.805415 9.665704 10.092953 11.063334 10.503525 10.383813 10.861065 11.400260 6.665307 5.826566 2.547603 2.539555 8.364726 7.869007 8.505920 0.000000 6.768986 7.465618 5.637190 4.336937 5.061061 2.655660 4.734138 8.451135 8.761650 9.568112 10.094126 5.988377 5.590992 2.175187 6.783071 1.103120 8.503521 8.906027 9.513037 10.532162 9.709590 10.145160 10.416012 10.915048 6.078811 4.926986 3.109698 2.533070 7.383878 6.613083 7.507735 1.793341 0.000000 7.685477 7.685832 5.065326 4.284945 5.014474 2.665120 5.273654 9.169428 9.251834 10.447783 10.447419 6.536928 5.122694 2.175965 6.451507 1.103313 9.147878 9.455659 10.524745 11.329208 10.638637 10.434397 10.623141 11.376565 5.376984 4.328790 2.537649 3.106836 6.848033 6.515651 7.248169 1.793569 1.791001 0.000000 C9H18NO2PS3 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 0 0 0 0 281.2705609999999 AuxInfo=1/0/N:15,16,10,11,13,14,8,9,12,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/CRV:9.3,10.2,13.4,14.1/rA:34SSS1P4OON2CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s1;s2s8;s8;s9;s1s2s7;s5;s6;s13;s14;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4947367 0.1877326 0.1658126 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= 11026 NPrTT= 51746 LenC2= 9201 LenP2D= 26465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.40D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2092.83618155145 -2092.77666462170 0.059516929751 -2093.16612476117 -0.389460139471 -2093.15955060382 0.006574157349 -2093.32539923021 -0.165848626389 -2093.33284940995 -0.007450179741 -2093.33495921365 -0.002109803703 -2093.33535706233 -0.000397848677 -2093.33540324902 -0.000046186694 -2093.33540583342 -0.000002584391 -2093.33556672986 -0.000160896439 -2093.33556701719 -0.000000287333 -2093.33556688010 0.000000137090 -2093.33556726227 -0.000000382168 -2093.33556728160 -0.000000019338 -2093.33556728237 -0.000000000767 -2093.33556728272 -0.000000000347 -2093.33556728273 -0.000000000015 -2093.33556728273 0.000000000003 -2093.33556728 19 2.086257206441e+03 -8.334635357254e+03 2.462853891505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.10D+02 9.37D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.01D+00 1.39D-01. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.11D-04 3.01D-03. 65 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.30D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.76D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.04D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.840 -1.940 174.879 5.021 16.201 162.505 422.585 -6.498 302.965 11.763 76.040 367.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.900S Wed Aug 9 21:17:13 2017 -88.11341 -88.11126 -88.04711 -76.49312 -18.78415 -18.78031 -14.01485 -10.01421 -9.96505 -9.96378 -9.94837 -9.94744 -9.91754 -9.91578 -9.88693 -9.88634 -7.71451 -7.71194 -7.64771 -6.46267 -5.73749 -5.73471 -5.73277 -5.73034 -5.72419 -5.72182 -5.67391 -5.66064 -5.66011 -4.67907 -4.67875 -4.67837 -0.95258 -0.91807 -0.86630 -0.79618 -0.71688 -0.71193 -0.69101 -0.67813 -0.65600 -0.64852 -0.60213 -0.57761 -0.55277 -0.54002 -0.53250 -0.48357 -0.45873 -0.45341 -0.44270 -0.41736 -0.41485 -0.41235 -0.39909 -0.38728 -0.37893 -0.37226 -0.36431 -0.36230 -0.35719 -0.35319 -0.34523 -0.33857 -0.33334 -0.33078 -0.31998 -0.31651 -0.30985 -0.28925 -0.28786 -0.28220 -0.24764 -0.24150 -0.23486 -0.22678 -0.22386 -0.20168 -0.19495 -0.07582 -0.05959 -0.05389 -0.00021 0.00203 0.00872 0.01521 0.04782 0.07034 0.08110 0.08955 0.09036 0.09341 0.10225 0.10613 0.11369 0.11697 0.12325 0.12624 0.13739 0.14092 0.15184 0.17266 0.17298 0.17424 0.17686 0.17715 0.17855 0.19119 0.19442 0.19600 0.19875 0.20019 0.20308 0.23372 0.23684 0.25358 0.26117 0.26947 0.27162 0.27900 0.28046 0.28709 0.28855 0.29364 0.29770 0.30145 0.30768 0.32756 0.33021 0.33422 0.33979 0.35820 0.36101 0.39475 0.40807 0.42727 0.43625 0.44477 0.44946 0.45482 0.46039 0.47623 0.48689 0.49794 0.52812 0.54148 0.55887 0.58186 0.59405 0.60215 0.60913 0.61665 0.62772 0.64125 0.66623 0.68020 0.71076 0.75310 0.76929 0.79023 0.79790 0.83053 0.83675 0.86196 0.87895 0.88050 0.88642 0.90356 0.91074 0.94026 0.96577 0.96868 0.97708 0.98773 0.99970 1.02525 1.04219 1.04922 1.07331 1.07808 1.07993 1.08290 1.08645 1.09470 1.11159 1.11218 1.12101 1.15691 1.19730 1.24951 1.26003 1.27296 1.29345 1.36404 1.54367 1.70637 4.60764 4.72593 4.75720 5.08875 5.10457 5.11291 5.12783 5.15863 5.17291 5.20932 5.22276 5.29244 6.29823 7.30625 7.36084 7.44236 22.39620 22.46703 22.48741 22.49513 22.55336 22.61465 22.61871 22.62301 22.62394 31.51515 41.44829 41.53280 166.67018 191.49773 191.60027 191.69672 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 31 32 33 34 S S S P O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.310127 0.311368 -0.255157 0.799624 -0.468270 -0.468199 -0.257452 -0.376026 -0.376986 -0.669861 -0.670666 -0.402122 -0.203742 -0.212663 -0.656178 -0.657411 0.301461 0.300197 0.240558 0.228131 0.233865 0.234466 0.242588 0.226489 0.225733 0.227474 0.226074 0.223426 0.206775 0.234001 0.231233 0.207222 0.234645 0.229276 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 S S S P O O N C C C C C C C C C 0.310127 0.311368 -0.255157 0.799624 -0.468270 -0.468199 -0.257452 -0.074565 -0.076789 0.032693 0.032877 -0.402122 0.249465 0.236837 0.015831 0.013732 0.00000 -1.63242524e+00 1.04895186e-01 -2.12683303e-01 2.69839815e+02 -1.93989146e+00 1.74879262e+02 5.02138600e+00 1.62009851e+01 1.62504911e+02 -9.2666 -4.0250 -0.0028 0.0009 0.0010 6.5788 11.4289 20.9884 26.7250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0624 20.6857 26.6474 37.1943 40.6592 52.3950 70.0522 77.6691 97.0366 107.7569 129.0618 186.1980 191.6653 205.9759 212.9095 223.0506 239.7176 256.5375 264.5433 266.9766 280.6249 305.6959 316.0962 331.0777 386.5410 392.9167 417.7777 429.3701 436.7990 480.3054 526.9281 534.9959 636.3697 651.2571 686.1664 699.7966 736.3745 809.1708 810.1976 811.4928 849.1450 873.6948 883.2204 958.3213 1014.6641 1018.9704 1026.8862 1055.4863 1076.5784 1077.5578 1105.0408 1106.6670 1135.2231 1135.4209 1152.1593 1200.3277 1246.6411 1254.1599 1255.0102 1282.4880 1338.5476 1355.5419 1356.1671 1391.3285 1393.5155 1394.9536 1397.3233 1457.0650 1457.9712 1466.5879 1469.6264 1472.6373 1477.8985 1478.8830 1482.6198 1488.0278 1488.7248 1566.7315 2980.0878 2986.3351 2989.2394 2991.3912 2994.6270 2994.8457 3027.0791 3042.9462 3043.2252 3053.1096 3083.7914 3088.1832 3091.2161 3091.4326 3094.4763 3096.4878 3107.8699 3109.0644 4.9179 3.6350 3.1624 2.6435 2.0429 2.8847 7.5243 4.8982 3.9057 5.5911 7.1780 5.0035 1.1225 2.6851 1.2339 1.8791 1.5708 2.1022 2.0032 3.6360 3.5621 4.9556 2.7620 5.9041 5.9596 5.4314 6.0960 13.1734 7.1636 10.8566 12.3644 10.9914 3.7891 3.1270 6.6051 7.0993 13.0922 1.2251 1.1357 4.2486 2.1550 4.2902 3.7321 1.2794 1.5400 2.5427 2.7789 1.3805 2.4736 2.7758 2.2037 2.1778 1.4350 1.4327 2.0773 1.2575 1.2403 1.1391 1.1404 1.3079 1.4227 1.2540 1.2568 1.2049 1.2470 1.2490 1.1892 1.0404 1.0404 1.0549 1.0416 1.0451 1.0540 1.0520 1.0429 1.0770 1.0798 12.5744 1.0552 1.0553 1.0357 1.0356 1.0371 1.0374 1.0848 1.0880 1.1082 1.1071 1.0994 1.0989 1.0981 1.0983 1.1007 1.0998 1.1019 1.1022 0.0001 0.0009 0.0013 0.0022 0.0020 0.0047 0.0218 0.0174 0.0217 0.0383 0.0704 0.1022 0.0243 0.0671 0.0330 0.0551 0.0532 0.0815 0.0826 0.1527 0.1653 0.2728 0.1626 0.3813 0.5246 0.4940 0.6269 1.4309 0.8053 1.4756 2.0227 1.8536 0.9041 0.7814 1.8323 2.0484 4.1827 0.4726 0.4392 1.6484 0.9155 1.9295 1.7153 0.6923 0.9342 1.5555 1.7265 0.9062 1.6892 1.8989 1.5855 1.5715 1.0896 1.0883 1.6247 1.0675 1.1357 1.0556 1.0583 1.2675 1.5019 1.3576 1.3619 1.3742 1.4268 1.4319 1.3680 1.3015 1.3030 1.3368 1.3254 1.3354 1.3564 1.3556 1.3507 1.4050 1.4100 18.1855 5.5215 5.5449 5.4524 5.4597 5.4798 5.4821 5.8568 5.9358 6.0470 6.0805 6.1601 6.1748 6.1823 6.1841 6.2099 6.2132 6.2710 6.2771 1.5545 1.2319 1.0840 1.0574 0.8954 4.1451 1.2680 2.7737 0.2709 2.7325 3.7909 1.4536 0.0363 1.2734 0.1780 6.0854 0.9844 9.7441 1.2248 8.9263 4.4742 2.6994 0.1933 6.0666 3.0009 1.7550 60.2426 35.1005 7.7977 13.2837 9.6414 54.9485 7.6564 8.0925 95.5560 119.8463 114.1585 7.3945 10.5255 64.9616 1.6410 226.4778 148.8483 9.0258 24.6708 156.9022 107.7561 12.7859 0.4241 1.3877 17.2226 9.7339 1.7312 6.5389 0.8813 3.4571 49.7780 0.2724 1.6622 0.0791 0.7950 8.8466 7.7733 22.2301 24.7594 28.0958 20.9212 12.4456 11.9257 2.8403 25.9213 13.8151 5.2650 7.6561 9.6047 8.7975 9.7592 1019.3674 28.2809 28.9354 9.7917 41.9890 36.4548 20.8382 2.9912 8.4527 14.9823 13.1849 18.5517 18.4171 28.7338 29.8997 0.5617 41.8056 32.8787 32.8083 16 16 16 15 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.08 0.10 0.03 0.07 -0.09 0.05 -0.08 0.05 0.01 -0.04 0.04 -0.07 -0.02 0.05 0.02 0.00 -0.02 0.01 -0.08 0.08 0.00 0.05 0.01 0.04 0.06 -0.11 0.01 0.02 0.01 0.04 0.17 -0.19 0.01 -0.04 0.03 -0.13 0.04 0.04 0.07 -0.01 -0.06 -0.22 0.05 0.08 0.05 0.02 -0.13 -0.04 0.14 0.05 0.07 -0.02 -0.16 -0.02 0.01 0.10 0.01 0.10 -0.04 0.04 -0.06 -0.04 0.00 0.26 -0.15 0.06 0.18 -0.28 0.04 0.17 -0.21 -0.11 0.01 0.05 -0.10 0.10 0.00 0.12 -0.03 -0.06 0.08 -0.02 -0.02 -0.26 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