Gaussian 09 GINC-KIMIK2078 CBGUSER 000280624 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.0664609999999 0 1 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1716.inp" -scrdir="/scratch/" chk=000280624.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280624 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 11 12 13 8 11 9 12 10 13 11 12 13 14 17 18 15 19 20 16 21 22 23 24 25 26 27 28 29 30 31 1.9057 1.8944 1.8967 1.4678 1.3463 1.4686 1.3471 1.4667 1.3502 1.1952 1.1929 1.1925 1.5122 1.1056 1.1029 1.5119 1.1032 1.1054 1.5124 1.1031 1.1055 1.0966 1.1013 1.0986 1.0969 1.0991 1.1003 1.0968 1.0979 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 8 9 10 2 2 2 14 14 17 3 3 3 15 15 19 4 4 4 16 16 21 1 1 2 1 1 3 1 1 4 8 8 8 23 23 24 9 9 9 26 26 27 10 10 10 29 29 30 1 1 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 11 12 13 14 17 18 17 18 18 15 19 20 19 20 20 16 21 22 21 22 22 2 5 5 3 6 6 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.6927 104.2474 104.4809 120.1097 120.7003 120.8772 109.9599 100.631 107.9836 113.4375 113.0378 110.9578 109.6958 107.8735 100.7852 113.172 113.477 110.9837 109.9901 107.7976 100.8366 113.0264 113.5474 110.8181 97.6575 132.7941 129.4319 100.4593 129.6902 129.7503 100.0541 130.3598 129.4055 111.5753 111.4246 111.6213 107.4188 107.6383 106.9166 111.5136 111.5436 111.5605 107.5497 107.3799 107.0492 111.5091 111.6808 111.4028 107.6747 107.3563 106.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 13 13 11 11 12 12 11 11 11 8 8 12 12 12 9 9 13 13 13 10 10 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 11 11 9 9 9 12 12 10 10 10 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 5 2 5 3 6 3 6 4 7 4 7 14 17 18 1 5 15 19 20 1 6 16 21 22 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 160.1389 -16.0968 -91.772 91.9924 110.4656 -72.9493 2.5605 179.1456 -5.5751 169.8104 99.6901 -84.9244 71.0244 -169.0597 -52.7291 -178.3411 -1.9171 -72.4541 51.2276 167.6163 174.0136 -2.5685 -70.6308 53.0063 169.2055 175.4869 0.0374 172.3504 -67.5857 51.8709 60.5505 -179.3856 -59.929 -66.8935 53.1705 172.6271 -171.84 -51.5698 68.0948 67.6417 -172.0882 -52.4236 -59.9903 60.2798 179.9445 -172.5206 -51.9992 67.5549 66.9475 -172.5311 -52.977 -60.3871 60.1343 179.6884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7605 LenP2D= 23778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.42D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00233 0.00488 0.00576 0.00605 0.00639 0.00753 0.00780 0.00834 0.02247 0.02351 0.02430 0.04793 0.04916 0.05045 0.05085 0.05206 0.05456 0.05506 0.05563 0.05594 0.05659 0.05687 0.05691 0.05856 0.05870 0.05888 0.07537 0.11610 0.11620 0.11899 0.13477 0.13737 0.13750 0.13790 0.14299 0.15742 0.15904 0.15981 0.16000 0.16005 0.16016 0.16034 0.16039 0.16087 0.17360 0.18574 0.19285 0.20688 0.21619 0.22077 0.22736 0.23839 0.24859 0.25033 0.25082 0.25247 0.25797 0.27259 0.29122 0.31171 0.31212 0.31450 0.33079 0.33100 0.33160 0.33344 0.33363 0.33376 0.33551 0.33616 0.33695 0.33813 0.33879 0.34005 0.34042 0.34060 0.34364 0.35909 0.36037 0.37659 0.51645 0.54471 0.55479 0.96381 1.05874 1.08359 RFO step: Lambda=-4.15975839D-09. 1 2 0.00047911 0.00000009 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.64882 3.63267 3.64385 2.84360 2.62028 2.85007 2.61332 2.84851 2.61841 2.35056 2.35300 2.35354 2.89157 2.08107 2.08645 2.89056 2.08573 2.08042 2.89093 2.08575 2.08073 2.08997 2.08356 2.08506 2.08988 2.08484 2.08387 2.08980 2.08524 2.08383 1.66992 1.74577 1.74525 2.03333 2.03304 2.03228 1.93002 1.79976 1.88906 1.96104 1.95071 1.92641 1.93023 1.88668 1.79492 1.95547 1.96160 1.92718 1.93025 1.88753 1.79652 1.95278 1.96267 1.92671 1.86143 2.23028 2.19077 1.96250 2.12686 2.19277 1.96012 2.13591 2.18649 1.91217 1.93662 1.93498 1.88849 1.88856 1.90178 1.91039 1.93479 1.93843 1.88946 1.88702 1.90247 1.91134 1.93547 1.93814 1.88899 1.88756 1.90105 3.11283 0.00999 -1.40359 1.77675 1.94501 -1.24332 0.17778 -3.01054 -0.00613 3.09817 1.69826 -1.48062 1.48752 -2.69577 -0.65465 3.12350 -0.05573 -1.46135 0.68530 2.72394 3.05561 -0.03714 -1.47716 0.66672 2.70596 3.08354 -0.01948 3.05318 -1.14586 0.96998 1.05267 3.13682 -1.03053 -1.12418 0.95997 3.07580 -3.04426 -0.96120 1.15661 1.13277 -3.06735 -0.94955 -1.04927 1.03380 -3.13158 -3.04584 -0.96233 1.15394 1.13191 -3.06776 -0.95149 -1.04822 1.03529 -3.13162 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00009 -0.00002 -0.00003 -0.00004 0.00001 -0.00007 -0.00002 0.00025 0.00020 0.00030 0.00026 0.00023 0.00024 0.00024 -0.00009 -0.00008 -0.00022 -0.00022 -0.00022 -0.00009 -0.00015 0.00016 0.00015 0.00014 -0.00025 -0.00020 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00008 -0.00003 -0.00008 -0.00006 -0.00002 -0.00007 -0.00009 -0.00004 -0.00009 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00015 0.00015 0.00015 0.00033 0.00026 0.00030 0.00023 -0.00016 -0.00013 -0.00012 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00003 0.00006 0.00006 0.00006 -0.00001 0.00006 0.00011 0.00018 0.00014 -0.00004 -0.00007 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00004 0.00004 0.00000 0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00009 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00008 0.00006 0.00014 0.00012 0.00029 0.00027 0.00022 0.00021 0.00009 0.00007 0.00019 0.00017 0.00026 0.00026 0.00026 -0.00006 -0.00005 -0.00015 -0.00016 -0.00015 -0.00010 -0.00008 0.00027 0.00033 0.00028 -0.00029 -0.00027 0.00006 0.00007 0.00003 0.00005 0.00006 0.00002 0.00004 0.00005 0.00001 -0.00012 -0.00006 -0.00012 -0.00011 -0.00005 -0.00011 -0.00013 -0.00006 -0.00013 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 3.64876 3.63261 3.64380 2.84361 2.62032 2.85006 2.61333 2.84855 2.61843 2.35056 2.35304 2.35355 2.89156 2.08107 2.08644 2.89056 2.08573 2.08043 2.89093 2.08575 2.08073 2.08997 2.08357 2.08506 2.08986 2.08484 2.08388 2.08979 2.08524 2.08382 1.66999 1.74582 1.74528 2.03333 2.03307 2.03225 1.92997 1.79978 1.88907 1.96105 1.95073 1.92640 1.93014 1.88671 1.79494 1.95550 1.96163 1.92717 1.93025 1.88752 1.79647 1.95283 1.96268 1.92669 1.86138 2.23035 2.19076 1.96251 2.12686 2.19276 1.96009 2.13595 2.18648 1.91220 1.93661 1.93497 1.88849 1.88858 1.90176 1.91045 1.93477 1.93840 1.88949 1.88701 1.90245 1.91138 1.93545 1.93813 1.88899 1.88756 1.90105 3.11291 0.01005 -1.40346 1.77687 1.94530 -1.24305 0.17801 -3.01034 -0.00604 3.09824 1.69845 -1.48045 1.48778 -2.69552 -0.65439 3.12343 -0.05577 -1.46150 0.68514 2.72379 3.05551 -0.03723 -1.47689 0.66705 2.70624 3.08325 -0.01975 3.05324 -1.14579 0.97000 1.05273 3.13688 -1.03051 -1.12414 0.96002 3.07581 -3.04438 -0.96125 1.15649 1.13266 -3.06740 -0.94966 -1.04939 1.03373 -3.13171 -3.04583 -0.96230 1.15394 1.13190 -3.06776 -0.95152 -1.04825 1.03528 -3.13167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001491 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.321211e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 11 12 13 8 11 9 12 10 13 11 12 13 14 17 18 15 19 20 16 21 22 23 24 25 26 27 28 29 30 31 1.9309 1.9223 1.9282 1.5048 1.3866 1.5082 1.3829 1.5074 1.3856 1.2439 1.2452 1.2454 1.5302 1.1013 1.1041 1.5296 1.1037 1.1009 1.5298 1.1037 1.1011 1.106 1.1026 1.1034 1.1059 1.1032 1.1027 1.1059 1.1035 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 8 9 10 2 2 2 14 14 17 3 3 3 15 15 19 4 4 4 16 16 21 1 1 2 1 1 3 1 1 4 8 8 8 23 23 24 9 9 9 26 26 27 10 10 10 29 29 30 1 1 1 2 3 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 11 12 13 14 17 18 17 18 18 15 19 20 19 20 20 16 21 22 21 22 22 2 5 5 3 6 6 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 95.6791 100.0255 99.9954 116.501 116.4847 116.441 110.5817 103.1184 108.2353 112.3594 111.7673 110.3753 110.5939 108.0989 102.8411 112.0404 112.3915 110.4192 110.5952 108.1473 102.9328 111.886 112.4526 110.3926 106.6522 127.7859 125.5219 112.443 121.8599 125.6366 112.3066 122.3785 125.2768 109.5592 110.9603 110.8663 108.2027 108.2066 108.964 109.4574 110.8553 111.0641 108.2578 108.1185 109.0035 109.5118 110.894 111.0475 108.2311 108.1489 108.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 13 13 11 11 12 12 11 11 11 8 8 12 12 12 9 9 13 13 13 10 10 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 11 11 9 9 9 12 12 10 10 10 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 5 2 5 3 6 3 6 4 7 4 7 14 17 18 1 5 15 19 20 1 6 16 21 22 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 178.3522 0.5726 -80.42 101.8004 111.4408 -71.2368 10.1862 -172.4913 -0.3511 177.5123 97.3033 -84.8333 85.2286 -154.4565 -37.5085 178.9632 -3.1928 -83.7291 39.2648 156.0703 175.0736 -2.1282 -84.6348 38.2003 155.0403 176.6737 -1.116 174.9345 -65.6527 55.5756 60.3136 179.7264 -59.0453 -64.4108 55.002 176.2303 -174.4233 -55.0726 66.2689 64.9028 -175.7465 -54.405 -60.1186 59.2322 -179.4264 -174.5141 -55.1377 66.1158 64.8538 -175.7698 -54.5163 -60.0585 59.3179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.0664609999999 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475508 0.000000 2.515972 4.711282 0.000000 2.512863 3.134470 3.269704 0.000000 2.855765 2.298957 3.887868 3.204861 0.000000 2.810384 4.567208 2.300637 4.681845 3.638483 0.000000 2.819388 4.494206 3.130645 2.299849 4.981222 4.871858 0.000000 3.928565 1.467798 6.037097 4.180769 2.863073 5.755694 5.806192 0.000000 3.962532 6.123394 1.468555 4.528003 5.009382 2.880896 4.229688 7.400220 0.000000 3.960275 4.295413 4.355384 1.466673 4.342089 6.034683 2.879721 5.072444 5.392598 0.000000 1.905748 1.346293 3.634478 2.656795 1.195233 3.521435 4.169942 2.439174 4.967864 3.969275 0.000000 1.894411 3.981817 1.347127 3.569935 3.243053 1.192904 3.710989 5.294359 2.447747 4.908098 2.925811 0.000000 1.896674 3.438582 2.663776 1.350174 3.795011 4.169692 1.192525 4.753325 3.990065 2.450846 3.001402 2.997185 0.000000 4.604303 2.440610 6.597988 5.360107 3.173530 5.785305 6.917637 1.512205 7.862867 6.382442 3.061445 5.631787 5.823924 0.000000 4.585180 6.952611 2.437004 5.594467 6.128022 3.244978 4.754445 8.315400 1.511871 6.515699 5.921062 3.079054 4.761121 8.710028 0.000000 4.602008 4.604780 5.476109 2.440296 5.301978 7.058712 3.200747 5.253077 6.607928 1.512387 4.704986 5.914559 3.071579 6.708321 7.563085 0.000000 4.382210 1.993859 6.676272 4.579247 3.874284 6.498846 5.968307 1.105576 8.097096 5.353405 3.245165 5.970511 5.048828 2.199777 8.926624 5.218344 0.000000 4.341018 2.090562 6.158410 3.990353 2.781783 6.131883 5.924674 1.102905 7.462174 4.646836 2.673167 5.592036 4.847035 2.192835 8.532095 4.910877 1.819607 0.000000 4.384814 6.296587 2.090024 4.987641 4.830870 2.763857 5.104151 7.455368 1.103205 5.879330 5.034468 2.673111 4.669538 7.755011 2.194409 7.200282 8.264578 7.469754 0.000000 4.440214 6.515538 1.996502 4.405079 5.417084 3.882007 4.067470 7.764073 1.105369 4.986709 5.388356 3.249978 3.981780 8.384699 2.199801 6.230805 8.427818 7.703480 1.819966 0.000000 4.379406 5.178538 4.171686 2.087324 4.982077 6.144684 2.794975 6.069127 4.974007 1.103078 4.676676 5.000901 2.686070 7.314725 6.075581 2.192991 6.394022 5.666764 5.538225 4.377999 0.000000 4.431517 4.350592 4.803115 1.995743 4.064806 6.296969 3.887463 4.872815 5.781381 1.105518 3.963478 5.263657 3.255534 6.126493 7.050318 2.201231 5.272701 4.235857 6.080399 5.392251 1.818175 0.000000 5.675205 3.401716 7.661711 6.243927 4.096214 6.846431 7.884920 2.170010 8.914475 7.137703 4.090226 6.716049 6.801058 1.096621 9.792703 7.369651 2.568790 2.601235 8.771518 9.410712 8.118329 6.790045 0.000000 4.569923 2.776775 6.225838 5.346063 2.615616 5.280867 7.012569 2.171667 7.371339 6.408133 2.888011 5.249354 5.859788 1.101256 8.283533 6.970962 3.114773 2.517486 7.126713 7.924186 7.255605 6.064462 1.771547 0.000000 4.526235 2.655829 6.641358 5.744778 3.669923 5.588140 6.991710 2.172070 7.910683 6.897915 3.342709 5.545954 5.965447 1.098575 8.584801 7.172053 2.566706 3.105642 7.847822 8.534013 7.788225 6.792292 1.771870 1.767397 0.000000 5.663147 8.005333 3.398564 6.506119 7.047297 4.165853 5.647318 9.346598 2.169189 7.309766 6.930819 4.108501 5.730015 9.720418 1.096934 8.399483 9.985407 9.516948 2.607083 2.564775 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-12.9792 -5.7669 -0.8119 0.0744 8.4133 -14.0936 111.4934 48.7146 23.6906 55.0537 13.0484 -5.7468 16.4968 -3.6164 11.3489 -2969.5400 -1927.6527 -779.3954 -27.1661 199.1275 -114.1814 -265.6044 198.9870 -280.7100 -894.0464 -705.7463 -408.9350 -112.6598 77.8131 -28.6702 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680550 0.000000 2.763610 4.955846 0.000000 2.768796 3.133115 3.569685 0.000000 2.866813 2.339665 3.871300 3.526102 0.000000 2.787944 4.626064 2.338672 4.808528 3.226548 0.000000 2.800233 4.558509 3.206823 2.337578 5.010824 4.810413 0.000000 4.127506 1.504768 6.140260 4.103951 2.801522 5.690407 5.890510 0.000000 4.187931 6.305979 1.508190 4.932648 4.855261 2.801774 4.531529 7.385360 0.000000 4.193842 4.425546 4.555037 1.507368 4.891954 6.155788 2.796060 5.179388 5.758796 0.000000 1.930871 1.386594 3.754676 2.858258 1.243865 3.343570 4.160562 2.459477 5.013843 4.322345 0.000000 1.922326 4.104473 1.382909 3.690024 3.029494 1.245153 3.593023 5.314966 2.459134 4.988694 2.856258 0.000000 1.928243 3.409832 2.866687 1.385603 3.808959 4.147235 1.245439 4.713721 4.335487 2.460096 2.956806 2.949611 0.000000 4.856654 2.494909 6.934327 5.463058 3.336140 5.968031 7.042652 1.530153 8.075458 6.646510 3.221674 5.893823 5.872407 0.000000 4.841701 7.267386 2.497454 5.995688 6.023388 3.350517 5.044073 8.475981 1.529620 6.806500 6.029061 3.207247 5.122288 9.074426 0.000000 4.867387 4.722769 5.790382 2.496962 5.808904 7.226506 3.352647 5.399779 7.093986 1.529815 5.030588 6.061057 3.216599 6.880407 8.013464 0.000000 4.689684 2.056528 6.824833 4.292665 3.796077 6.591372 6.070733 1.101253 8.148692 5.141946 3.274888 6.091185 4.987621 2.199134 9.220638 5.058436 0.000000 4.413504 2.126769 5.973431 3.970120 2.512710 5.679090 6.014482 1.104101 7.109205 4.947543 2.582802 5.295945 4.797948 2.193952 8.336894 5.381299 1.810654 0.000000 4.464559 6.306133 2.127697 5.353574 4.533818 2.505653 5.322604 7.241626 1.103722 6.298741 4.940635 2.590742 4.909325 7.784651 2.196593 7.670507 8.106389 6.899491 0.000000 4.798711 6.761353 2.055403 4.937465 5.332660 3.791088 4.621983 7.774698 1.100913 5.499592 5.519749 3.275360 4.522580 8.607648 2.198798 6.908268 8.473840 7.391601 1.810546 0.000000 4.461346 5.238728 4.278651 2.127617 5.470981 6.194223 2.492480 6.127963 5.345401 1.103732 4.938610 4.981785 2.585670 7.547506 6.283668 2.194853 6.167151 5.891024 6.029695 4.963359 0.000000 4.799394 4.668220 4.956165 2.056074 4.861587 6.485503 3.783742 5.145402 6.026605 1.101074 4.533740 5.403072 3.274989 6.631928 7.234571 2.199849 5.133682 4.698067 6.434102 5.672992 1.810395 0.000000 5.914791 3.449242 7.892646 6.250621 4.161781 6.952584 7.987518 2.167400 8.993438 7.311970 4.200817 6.900521 6.805876 1.105966 10.057097 7.487262 2.539955 2.559257 8.652192 9.473688 8.271515 7.175891 0.000000 4.709008 2.805106 6.529521 5.630568 2.851552 5.299986 7.131990 2.182675 7.532710 6.923948 3.045664 5.420699 5.940188 1.102575 8.517984 7.369621 3.112326 2.519538 7.123246 8.127848 7.734203 6.889473 1.789041 0.000000 4.922028 2.723669 7.274152 5.844363 3.995331 6.213885 7.148063 2.182088 8.477376 7.055254 3.613007 6.151278 6.063799 1.103368 9.335566 7.134827 2.550575 3.108883 8.254161 9.085368 7.932496 7.191010 1.789727 1.795489 0.000000 5.908599 8.261670 3.450880 6.940005 6.851490 4.177947 6.051602 9.409666 2.165587 7.670914 6.981852 4.191737 6.148690 9.978341 1.105915 8.936595 10.188061 9.201000 2.564220 2.536948 7.093411 8.020884 10.930548 9.363111 10.286082 0.000000 4.902137 7.449792 2.721402 5.888690 6.502094 4.006330 4.560920 8.747791 2.181390 6.552755 6.321724 3.587265 4.900579 9.456036 1.103249 7.657711 9.390386 8.668535 3.110108 2.551309 5.913113 7.100687 10.465962 9.007079 9.655683 1.790169 0.000000 4.641808 7.094723 2.813706 6.282153 5.904201 2.876860 5.320222 8.326502 2.183634 7.268404 5.874365 3.033487 5.310787 8.764549 1.102738 8.391260 9.110904 8.293065 2.521171 3.112959 6.859609 7.746595 9.775978 8.159941 8.936050 1.788180 1.795968 0.000000 5.931093 5.765638 6.608630 3.450757 6.769144 8.197933 4.176664 6.321458 7.816666 2.166425 6.069476 7.014655 4.198678 7.825603 8.741071 1.105872 5.911575 6.221566 8.428895 7.502782 2.562633 2.538544 8.354463 8.343216 8.116996 9.606944 8.333082 9.209776 0.000000 4.937076 4.195951 6.247927 2.722300 5.555895 7.385109 4.013116 4.656783 7.611487 2.182212 4.765311 6.304225 3.601238 6.134573 8.596915 1.103463 4.164080 4.700033 8.070283 7.517035 3.109474 2.553708 6.652731 6.739949 6.382081 9.550679 8.336872 8.881767 1.790005 0.000000 4.672130 4.879492 5.757827 2.811862 6.135200 7.176787 2.882630 5.768147 7.107980 2.183581 5.202623 5.992445 3.043697 7.163073 7.842847 1.102717 5.430414 5.924569 7.775729 7.009287 2.519380 3.113606 7.864381 7.649120 7.264388 8.809903 7.380710 8.157863 1.788472 1.795216 0.000000 0.5151251 0.3327558 0.2270713 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7534 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.02826290879 -1142.64586486059 0.382398048204 -1143.27636534937 -0.630500488785 -1143.34078673377 -0.064421384397 -1143.43497543337 -0.094188699600 -1143.44402413157 -0.009048698196 -1143.44435088279 -0.000326751227 -1143.44449062519 -0.000139742398 -1143.44450636953 -0.000015744337 -1143.44459016058 -0.000083791046 -1143.44459007726 0.000000083320 -1143.44459046640 -0.000000389145 -1143.44459061827 -0.000000151867 -1143.44459066795 -0.000000049687 -1143.44459066985 -0.000000001898 -1143.44459066993 -0.000000000076 -1143.44459066999 -0.000000000063 -1143.44459067000 -0.000000000010 -1143.44459067 18 1.140212916457e+03 -5.338314288563e+03 1.731846495084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18262795e-01 -6.45622574e-01 -1.29907286e+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 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000406547 0.009823993 0.045641295 0.025058111 -0.012924366 0.008698097 -0.021619160 -0.014637500 -0.019089512 0.012116911 0.004229284 -0.026420352 -0.006926787 0.052972600 -0.051692471 -0.016660345 0.071550100 0.029093022 -0.039301859 -0.063860933 0.018469229 0.009101657 -0.007303027 -0.001889832 -0.005814820 -0.001262489 -0.008912526 -0.000245900 0.000994481 -0.010684042 -0.022226397 -0.047364290 0.047149957 0.038372582 -0.065841647 -0.022085624 0.029505230 0.071643718 -0.001577631 0.000570780 0.012467871 0.001197223 -0.006926845 0.001030676 0.009984089 0.003984360 -0.011204332 0.003394664 0.003902997 0.004589080 -0.004670273 0.003507712 0.001130773 -0.001996152 -0.003339646 0.000792482 -0.000994572 -0.005594681 0.004808609 0.001002788 -0.000058346 -0.002301668 -0.002945730 -0.001948226 -0.006549919 -0.002451520 0.005691971 -0.000161825 -0.001829730 -0.000652438 -0.000183590 -0.002102490 0.000599931 -0.002551288 0.003989973 -0.005055835 0.000827769 -0.002638259 0.000838523 -0.004233950 -0.001226480 0.001000349 0.002676247 0.000008446 0.000217880 -0.002328865 -0.005335723 0.003702187 0.003639934 -0.000458443 -0.002206444 -0.000467929 0.000372582 0.071643718 0.021043979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.48709200025 -1143.48712763415 -0.000035633898 -1143.48712705490 0.000000579245 -1143.48712811453 -0.000001059629 -1143.48712813270 -0.000000018168 -1143.48712817164 -0.000000038945 -1143.48712817365 -0.000000002009 -1143.48712817366 -0.000000000009 -1143.48712817366 0.000000000001 -1143.48712817367 -0.000000000010 -1143.48712817 10 1.138917473717e+03 -5.269119933692e+03 1.698137647274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 0.74254 1.22679 0.96087 1.01974 1.02483 0.82476 1.82601 1.82561 1.83547 0.16676 0.16667 0.16387 0.51280 0.51211 0.63101 0.20053 0.13875 0.65969 1.13245 0.85922 0.95674 0.88572 0.98256 1.21015 1.21138 0.14569 0.42224 0.42933 1.13245 0.85923 0.95654 0.88483 1.02210 1.20203 1.18031 0.20673 0.40211 0.37789 1.13245 0.85923 0.95660 0.88446 1.21216 1.16926 1.02203 0.41650 0.38411 0.18779 1.13257 0.85911 0.98071 0.85530 1.27545 1.05131 1.04068 0.41741 0.24730 0.32515 1.13257 0.85910 0.98057 0.85932 1.22957 1.05160 1.08420 0.39782 0.23096 0.36527 1.13256 0.85911 0.97998 0.85876 1.04666 1.08110 1.23931 0.33016 0.25602 0.41176 1.17447 0.81420 0.75277 0.61037 0.78479 0.89616 0.88637 0.10694 0.11902 0.12819 1.17447 0.81419 0.75327 0.60871 0.70321 0.93050 0.93285 0.05102 0.15689 0.14338 1.17447 0.81420 0.75312 0.60776 0.96250 0.79531 0.80943 0.13564 0.08204 0.13468 1.17469 0.81398 0.80033 0.41162 0.82041 0.83030 0.77682 0.09704 0.10499 0.17221 1.17468 0.81401 0.79998 0.41742 0.84932 0.83472 0.75025 0.12892 0.09668 0.15038 1.17469 0.81397 0.80243 0.41565 0.75722 0.86839 0.80225 0.13668 0.10116 0.14156 1.17422 0.81442 0.72808 0.67421 0.92267 0.88898 0.90873 0.20719 0.15593 0.18227 1.17422 0.81442 0.72786 0.67458 0.89318 0.93497 0.89294 0.16414 0.21911 0.16334 1.17422 0.81442 0.72804 0.67355 0.89501 0.89256 0.93262 0.16181 0.16121 0.22251 0.51561 0.25747 0.51077 0.25428 0.51023 0.24822 0.51547 0.25704 0.51036 0.25054 0.51542 0.25611 0.50647 0.27564 0.50787 0.23760 0.50810 0.25980 0.50641 0.27384 0.50775 0.25596 0.50824 0.24211 0.50642 0.27357 0.50819 0.26218 0.50813 0.24061 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 P O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.561201 -0.235483 -0.224232 -0.224598 -0.184989 -0.190991 -0.195438 -0.273273 -0.268485 -0.269141 -0.002387 -0.016351 -0.013990 -0.656703 -0.658770 -0.655947 0.226913 0.234942 0.241554 0.227495 0.239096 0.228467 0.217880 0.254529 0.232095 0.219759 0.236296 0.249658 0.220009 0.229623 0.251261 0.00000 5.01251258e-01 -5.31897998e-01 -1.37574028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2741 -1.3519 -3.4968 3.9596 -75.3386 -106.5827 -98.0031 -1.6443 -0.9643 7.5224 17.9696 -13.2746 -4.6950 -1.6443 -0.9643 7.5224 -26.1616 113.1574 27.0931 24.8622 70.2581 -0.7630 -1.4571 20.1617 -16.0327 10.1950 -3128.2762 -2079.4813 -772.0741 0.7384 186.5091 -91.6762 -258.0791 202.3597 -297.7838 -948.5523 -734.2728 -422.3666 -127.8644 67.7243 -15.1084 0 -1143.4871282 3.227E-9 7.617E-6 13.3599318,-9.8693226,-3.4906092,-1.222529,-0.7169621,5.5926985 C01 [X(C9H15O6P1)] 0.5012513 -0.531898 -1.3757403 @ 0.000013089 -0.000001377 -0.000011134 0.000008928 -0.000004320 0.000002432 -0.000007018 0.000003594 0.000006975 -0.000002056 0.000015269 -0.000009295 0.000004883 0.000003434 -0.000003395 -0.000001908 0.000028985 0.000015817 -0.000008536 -0.000009275 -0.000003591 0.000002049 0.000000833 -0.000004197 0.000003955 0.000003376 0.000004809 0.000002998 -0.000015674 0.000001406 -0.000019005 -0.000000420 0.000009061 0.000008060 -0.000033856 -0.000006939 0.000002025 0.000006682 0.000014629 0.000005439 -0.000007048 -0.000003802 -0.000004978 -0.000001627 0.000000264 -0.000005055 0.000000964 -0.000008680 0.000000940 -0.000002877 -0.000006017 0.000000448 -0.000001647 -0.000001387 -0.000000227 0.000000267 0.000003744 -0.000000889 0.000003944 0.000002521 -0.000005671 0.000006574 -0.000005792 -0.000004770 0.000005267 -0.000001793 -0.000000418 -0.000001712 -0.000000827 0.000001669 -0.000002444 0.000001156 0.000001311 -0.000004461 -0.000002690 0.000005225 0.000002061 0.000011793 0.000004285 0.000001216 0.000004654 0.000004778 0.000000376 0.000007640 -0.000003743 0.000000935 -0.000004410 -0.000003891 0.000001108 -0.000005592 -0.000001917 0.000001852 -0.000007364 235.0664609999999 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000280624 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.0664609999999 0 1 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2614.inp" -scrdir="/scratch/" chk=000280624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280624 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000037 0.101750 0.030956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.5776845743 198 456 198 66 66 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 31 31 31 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680551 0.000000 2.763610 4.955847 0.000000 2.768796 3.133116 3.569685 0.000000 2.866813 2.339665 3.871301 3.526102 0.000000 2.787943 4.626064 2.338672 4.808528 3.226549 0.000000 2.800233 4.558509 3.206824 2.337578 5.010824 4.810413 0.000000 4.127506 1.504768 6.140260 4.103951 2.801521 5.690408 5.890510 0.000000 4.187931 6.305980 1.508190 4.932648 4.855262 2.801773 4.531530 7.385361 0.000000 4.193842 4.425546 4.555037 1.507368 4.891954 6.155788 2.796060 5.179387 5.758797 0.000000 1.930872 1.386594 3.754677 2.858258 1.243864 3.343571 4.160562 2.459476 5.013844 4.322344 0.000000 1.922326 4.104474 1.382909 3.690025 3.029495 1.245153 3.593024 5.314966 2.459134 4.988694 2.856259 0.000000 1.928243 3.409832 2.866688 1.385603 3.808958 4.147235 1.245439 4.713720 4.335487 2.460096 2.956805 2.949611 0.000000 4.856654 2.494909 6.934327 5.463058 3.336139 5.968032 7.042652 1.530154 8.075458 6.646509 3.221674 5.893824 5.872407 0.000000 4.841701 7.267386 2.497454 5.995689 6.023388 3.350517 5.044073 8.475981 1.529619 6.806501 6.029062 3.207246 5.122289 9.074427 0.000000 4.867387 4.722768 5.790382 2.496962 5.808903 7.226505 3.352645 5.399778 7.093986 1.529814 5.030587 6.061057 3.216599 6.880407 8.013464 0.000000 4.689685 2.056528 6.824834 4.292666 3.796076 6.591373 6.070733 1.101253 8.148693 5.141946 3.274888 6.091186 4.987621 2.199134 9.220639 5.058436 0.000000 4.413504 2.126768 5.973431 3.970120 2.512709 5.679090 6.014481 1.104100 7.109205 4.947543 2.582801 5.295945 4.797947 2.193952 8.336894 5.381299 1.810654 0.000000 4.464559 6.306134 2.127696 5.353574 4.533818 2.505654 5.322605 7.241627 1.103721 6.298742 4.940636 2.590742 4.909325 7.784652 2.196592 7.670506 8.106389 6.899491 0.000000 4.798711 6.761354 2.055403 4.937465 5.332661 3.791088 4.621984 7.774698 1.100914 5.499593 5.519750 3.275360 4.522581 8.607649 2.198797 6.908268 8.473840 7.391601 1.810545 0.000000 4.461347 5.238729 4.278652 2.127618 5.470981 6.194223 2.492479 6.127963 5.345402 1.103733 4.938610 4.981785 2.585671 7.547507 6.283668 2.194852 6.167152 5.891024 6.029696 4.963359 0.000000 4.799395 4.668220 4.956166 2.056075 4.861587 6.485503 3.783741 5.145402 6.026606 1.101074 4.533740 5.403073 3.274990 6.631928 7.234571 2.199849 5.133683 4.698068 6.434102 5.672993 1.810395 0.000000 5.914791 3.449241 7.892645 6.250621 4.161780 6.952584 7.987517 2.167400 8.993438 7.311969 4.200816 6.900522 6.805875 1.105965 10.057097 7.487261 2.539954 2.559256 8.652192 9.473688 8.271515 7.175890 0.000000 4.709008 2.805105 6.529521 5.630568 2.851552 5.299987 7.131990 2.182675 7.532710 6.923947 3.045664 5.420699 5.940187 1.102574 8.517984 7.369620 3.112326 2.519538 7.123246 8.127848 7.734204 6.889473 1.789041 0.000000 4.922028 2.723669 7.274152 5.844363 3.995331 6.213885 7.148063 2.182089 8.477376 7.055254 3.613007 6.151278 6.063798 1.103369 9.335566 7.134827 2.550575 3.108883 8.254162 9.085369 7.932497 7.191011 1.789727 1.795489 0.000000 5.908599 8.261670 3.450880 6.940005 6.851490 4.177947 6.051603 9.409666 2.165586 7.670914 6.981853 4.191737 6.148690 9.978342 1.105914 8.936595 10.188062 9.201000 2.564220 2.536948 7.093411 8.020885 10.930548 9.363111 10.286083 0.000000 4.902136 7.449792 2.721401 5.888689 6.502094 4.006330 4.560921 8.747790 2.181390 6.552755 6.321724 3.587264 4.900579 9.456036 1.103250 7.657710 9.390386 8.668535 3.110108 2.551309 5.913113 7.100687 10.465962 9.007079 9.655683 1.790169 0.000000 4.641808 7.094724 2.813706 6.282153 5.904202 2.876861 5.320222 8.326502 2.183633 7.268405 5.874366 3.033487 5.310787 8.764549 1.102738 8.391260 9.110904 8.293065 2.521171 3.112959 6.859609 7.746595 9.775978 8.159941 8.936050 1.788180 1.795968 0.000000 5.931094 5.765638 6.608631 3.450757 6.769144 8.197933 4.176663 6.321457 7.816667 2.166425 6.069476 7.014655 4.198678 7.825603 8.741071 1.105872 5.911575 6.221566 8.428895 7.502783 2.562633 2.538544 8.354462 8.343215 8.116997 9.606945 8.333082 9.209776 0.000000 4.937077 4.195952 6.247928 2.722301 5.555895 7.385109 4.013116 4.656783 7.611488 2.182212 4.765311 6.304226 3.601238 6.134573 8.596916 1.103463 4.164081 4.700034 8.070283 7.517036 3.109474 2.553708 6.652731 6.739949 6.382082 9.550679 8.336872 8.881767 1.790004 0.000000 4.672130 4.879492 5.757828 2.811862 6.135200 7.176787 2.882629 5.768146 7.107980 2.183581 5.202623 5.992445 3.043697 7.163073 7.842847 1.102716 5.430414 5.924569 7.775729 7.009287 2.519380 3.113606 7.864380 7.649120 7.264388 8.809904 7.380710 8.157863 1.788473 1.795216 0.000000 C9H15O6P 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,16,8,9,10,11,12,13,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:31POOOO1O1O1CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4;s1s2s5;s1s3s6;s1s4s7;s8;s9;s10;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151251 0.3327558 0.2270713 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= 8515 NPrTT= 42575 LenC2= 7534 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1143.03796474678 -1142.22701601326 0.810948733516 -1143.05972809541 -0.832712082150 -1143.46848709128 -0.408758995869 -1143.47532446857 -0.006837377288 -1143.48565620678 -0.010331738214 -1143.48660825631 -0.000952049529 -1143.48704998901 -0.000441732700 -1143.48710871606 -0.000058727050 -1143.48710887398 -0.000000157921 -1143.48711275709 -0.000003883108 -1143.48710511755 0.000007639541 -1143.48710526875 -0.000000151198 -1143.48710524539 0.000000023360 -1143.48710530575 -0.000000060367 -1143.48710531083 -0.000000005081 -1143.48710531118 -0.000000000343 -1143.48710531120 -0.000000000018 -1143.48710531120 -0.000000000002 -1143.48710531 19 1.138917519775e+03 -5.269119791883e+03 1.698137482222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.04D-09 XBig12= 2.51D+02 5.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 2.31D+02 4.27D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 7.11D-01 8.39D-02. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 5.45D-04 3.94D-03. 63 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 9.76D-08 3.69D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 8.32D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 1.41D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.830 0.393 156.215 1.196 -1.806 112.658 269.192 -2.798 292.596 5.290 -25.997 222.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516.200S 2018-03-24T16:21:41.000+01:00 -76.37723 -18.81948 -18.81761 -18.81684 -18.77727 -18.77660 -18.77598 -10.04032 -10.03865 -10.03815 -9.96636 -9.96469 -9.96333 -9.90198 -9.89846 -9.89780 -6.35534 -4.57260 -4.57231 -4.56578 -1.02106 -1.01663 -1.01603 -0.94524 -0.94480 -0.94302 -0.71837 -0.70847 -0.70829 -0.65686 -0.60510 -0.60358 -0.57958 -0.51386 -0.51312 -0.49464 -0.46912 -0.45845 -0.43411 -0.42718 -0.42347 -0.41412 -0.41257 -0.40839 -0.40628 -0.39321 -0.38803 -0.36633 -0.36172 -0.36005 -0.35548 -0.35043 -0.34938 -0.34079 -0.33088 -0.32559 -0.31016 -0.30229 -0.29694 -0.27685 -0.27119 -0.26553 -0.26308 -0.23930 -0.23390 -0.22276 -0.07425 -0.06987 -0.05504 0.00011 0.00845 0.02592 0.05417 0.06766 0.08476 0.08710 0.09146 0.09717 0.10004 0.10578 0.11265 0.14828 0.14924 0.15153 0.15269 0.15344 0.15690 0.16824 0.17072 0.17556 0.18494 0.18963 0.19070 0.19362 0.19615 0.19929 0.22502 0.23499 0.24042 0.24690 0.24900 0.25569 0.26034 0.26923 0.27180 0.27523 0.27741 0.28590 0.30207 0.30355 0.31069 0.33708 0.35034 0.35383 0.37081 0.37729 0.38080 0.39714 0.40429 0.42026 0.44310 0.44610 0.46481 0.48333 0.49942 0.50568 0.51514 0.52938 0.54334 0.55596 0.61189 0.62925 0.63621 0.66433 0.68167 0.70956 0.72825 0.76403 0.77229 0.79354 0.80079 0.81762 0.82710 0.82943 0.84283 0.86095 0.86742 0.87324 0.88087 0.90751 0.91205 0.92856 0.95871 0.97045 1.00626 1.01589 1.03432 1.06673 1.06832 1.07130 1.07859 1.08019 1.08371 1.10152 1.11005 1.12586 1.14311 1.21907 1.23251 1.25721 1.26301 1.31164 1.62261 1.64245 1.65977 1.68138 1.69976 1.71433 4.67693 4.72562 4.74110 6.52601 22.35988 22.40824 22.41602 22.47151 22.47448 22.47596 22.60315 22.60786 22.60833 41.47678 41.49124 41.49716 41.50972 41.51645 41.51864 166.94012 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 P O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.561005 -0.235513 -0.224287 -0.224605 -0.185086 -0.191041 -0.195394 -0.273270 -0.268474 -0.269208 -0.002102 -0.016203 -0.014030 -0.656655 -0.658749 -0.655879 0.226893 0.234948 0.241556 0.227492 0.239111 0.228472 0.217872 0.254516 0.232083 0.219748 0.236291 0.249646 0.220003 0.229610 0.251250 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 P O O O O O O C C C C C C C C C 0.561005 -0.235513 -0.224287 -0.224605 -0.185086 -0.191041 -0.195394 0.188571 0.200575 0.198375 -0.002102 -0.016203 -0.014030 0.047815 0.046937 0.044983 0.00000 6.95101327e-01 9.94431152e-01 9.77237824e-01 1.79830353e+02 3.92579080e-01 1.56215199e+02 1.19568795e+00 -1.80562218e+00 1.12657666e+02 -20.4676 0.0021 0.0024 0.0027 3.6460 5.4874 7.4574 14.3592 35.4592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8458 13.3181 35.4539 38.2186 47.7837 56.1622 78.4470 87.1152 92.9772 108.4650 117.7925 124.6723 183.9250 191.9409 195.0034 227.1504 252.8878 264.0620 302.1914 307.9918 324.1330 368.3813 384.9356 415.6958 428.7254 450.4416 462.1793 607.2474 614.8372 632.7700 728.3848 729.1235 731.9342 796.2293 798.8229 803.4381 814.3206 814.9233 815.2797 997.1365 998.0177 999.8379 1028.7262 1044.1244 1093.8735 1095.9112 1096.3331 1099.0718 1153.3313 1153.5164 1155.0370 1270.3036 1270.7002 1271.5628 1346.0879 1346.6981 1347.4955 1391.5865 1392.4927 1394.2121 1456.5184 1457.7621 1458.7839 1462.6912 1463.2437 1463.3605 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