Gaussian 09 GINC-KIMIK2034 CBGUSER 000200905 EM64L-G09RevD.01 4-Nov-2017 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 207.10096099999993 0 1 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18211.inp" -scrdir="/scratch/" chk=000200905.chk nprocshared=4 mem=7GB #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 000200905 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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 1 1 1 1 2 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 9 6 16 17 7 18 19 7 8 20 21 22 23 10 24 25 11 12 13 26 14 27 15 28 15 29 30 1.6774 1.4903 1.8743 1.8758 1.4484 1.4971 1.105 1.1066 1.4903 1.1068 1.1059 1.3479 1.4906 1.0852 1.0978 1.0996 1.0995 1.5069 1.1098 1.1104 1.4021 1.4024 1.3974 1.0894 1.3976 1.0951 1.399 1.0884 1.3986 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 16 1 1 1 7 7 18 4 4 7 5 5 6 6 6 6 21 21 22 2 2 2 10 10 24 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 112.5739 100.5992 105.9691 119.4187 118.285 97.4629 114.2698 101.8512 111.651 111.3726 113.1385 112.6146 106.3434 101.6512 111.778 111.6048 112.7891 112.9257 106.2397 119.0705 117.1481 123.7814 119.9179 116.8171 123.265 112.7641 111.1476 111.1721 107.1791 107.1907 107.1002 111.1612 101.326 109.9018 112.3503 112.6853 108.821 119.9997 120.0964 119.9003 119.9951 119.8648 120.1396 119.9037 120.0177 120.0684 120.0598 119.9381 120.002 120.1435 119.7748 120.0815 119.9931 119.9941 120.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 16 16 17 17 1 1 18 18 19 19 4 4 8 8 4 4 4 7 7 7 2 2 24 24 25 25 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 24 25 7 8 7 8 7 8 6 20 6 20 6 20 5 20 5 20 21 22 23 21 22 23 11 12 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -30.9117 -159.1527 99.8366 -109.7833 129.1999 10.4846 126.5836 5.5667 -113.1486 -1.9169 -122.9337 118.3509 105.1845 -15.364 -134.1885 -127.4134 112.0381 -6.7864 1.8615 -118.687 122.4885 -66.749 173.6871 58.699 1.5151 -178.4995 121.4912 -58.5234 -117.8779 62.1076 -1.347 178.6689 118.4894 -61.4947 -121.0434 58.9725 -0.1201 179.863 179.8955 -0.1214 -179.3603 60.2579 -58.9461 0.6244 -119.7574 121.0386 -75.4211 103.8873 37.3377 -143.3539 160.7 -19.9916 179.9776 0.2517 0.6678 -179.0581 179.9558 -1.2026 -0.7351 178.1065 -0.1353 179.7791 179.5898 -0.4957 0.2708 -179.8546 -178.5702 1.3044 -0.3303 179.7567 179.7553 -0.1577 0.2623 -179.8247 -179.6118 0.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7142 LenP2D= 23342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00536 0.00828 0.00939 0.01113 0.01263 0.01493 0.01722 0.01762 0.02071 0.02097 0.02105 0.02112 0.02113 0.02118 0.02136 0.02230 0.03282 0.04517 0.05259 0.05978 0.06160 0.06633 0.07189 0.07205 0.07275 0.07328 0.07789 0.08073 0.08165 0.08905 0.10510 0.11784 0.12249 0.14158 0.15799 0.15904 0.15999 0.16000 0.16000 0.16002 0.16014 0.16023 0.16131 0.20278 0.20962 0.21203 0.21997 0.22032 0.22189 0.23101 0.23500 0.24135 0.25011 0.25132 0.31680 0.31720 0.32448 0.32667 0.32929 0.32950 0.33057 0.33157 0.33219 0.33554 0.33737 0.33868 0.34027 0.34339 0.34899 0.34951 0.34985 0.35097 0.35427 0.36140 0.41377 0.41686 0.41752 0.45233 0.45757 0.45925 0.49431 0.52582 0.60615 RFO step: Lambda=-1.55377978D-07. 1 2 3 0.00181449 0.00000202 0.00000000 0.00000081 0.00000025 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.33861 3.03574 3.56128 3.58218 2.83202 2.87880 2.08784 2.08714 2.86569 2.08592 2.08724 2.57980 2.85504 2.07231 2.08558 2.09278 2.09269 2.86480 2.08342 2.08903 2.68099 2.68366 2.66961 2.07303 2.67102 2.07255 2.67491 2.07101 2.67356 2.07081 2.07115 1.97368 1.74200 1.85185 2.10813 2.06872 1.66805 2.02390 1.82739 1.91162 1.89312 1.96685 1.96770 1.89468 1.80461 1.90695 1.89968 1.98135 1.97458 1.89310 2.03994 2.06693 2.17631 2.08476 2.07824 2.12016 1.94592 1.93907 1.93847 1.88744 1.88738 1.86245 1.96526 1.78720 1.89299 1.95561 1.93768 1.91896 2.10818 2.09567 2.07927 2.10400 2.08400 2.09518 2.10062 2.07744 2.10494 2.09448 2.09455 2.09413 2.09696 2.09099 2.09523 2.09103 2.09548 2.09667 -0.49428 -2.75742 1.80189 -1.88138 2.28855 0.22341 2.22915 0.11590 -1.94925 -0.00622 -2.11947 2.09857 1.78226 -0.33284 -2.39721 -2.25957 1.90852 -0.15586 0.00363 -2.11146 2.10735 -1.29000 2.88971 0.86147 0.00774 -3.13523 2.08409 -1.05887 -2.04677 1.09345 0.00036 3.13493 2.06440 -1.08421 -2.05162 1.08296 -0.00566 -3.14006 3.13740 0.00300 3.13959 1.03285 -1.03735 -0.00350 -2.11023 2.10275 -1.45073 1.67858 0.55299 -2.60088 2.70611 -0.44776 3.12822 -0.01208 -0.00121 -3.14151 -3.12946 -0.00768 0.00006 3.12184 0.00237 3.13656 -3.14053 -0.00634 -0.00007 -3.13863 -3.12153 0.02309 -0.00235 3.13582 -3.13655 0.00162 0.00121 -3.13696 3.13977 0.00160 -0.00007 0.00022 -0.00001 0.00001 -0.00016 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00046 0.00005 0.00016 -0.00043 0.00006 0.00003 -0.00006 0.00005 -0.00004 0.00000 0.00006 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00007 0.00006 -0.00010 -0.00003 0.00002 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 0.00035 0.00014 -0.00039 -0.00040 0.00016 0.00006 0.00038 -0.00002 -0.00050 0.00025 -0.00003 0.00004 0.00023 -0.00011 -0.00001 -0.00010 0.00008 -0.00017 0.00028 -0.00002 0.00007 -0.00005 0.00010 0.00009 -0.00018 -0.00009 -0.00004 -0.00004 0.00010 0.00011 -0.00002 -0.00030 0.00023 0.00015 0.00017 -0.00018 -0.00002 0.00008 -0.00005 -0.00003 0.00003 -0.00005 0.00002 0.00004 0.00011 -0.00015 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00121 0.00140 0.00138 0.00137 0.00167 0.00153 0.00103 0.00134 0.00119 0.00101 0.00131 0.00117 -0.00091 -0.00094 -0.00121 -0.00064 -0.00067 -0.00094 -0.00101 -0.00104 -0.00131 -0.00145 -0.00163 -0.00178 -0.00075 -0.00076 -0.00137 -0.00139 -0.00105 -0.00106 0.00080 0.00074 0.00076 0.00071 0.00106 0.00101 -0.00004 0.00001 -0.00003 0.00003 -0.00039 -0.00042 -0.00035 -0.00040 -0.00044 -0.00036 0.00019 -0.00027 0.00039 -0.00006 0.00034 -0.00011 -0.00049 -0.00053 -0.00004 -0.00008 0.00057 0.00059 0.00013 0.00015 -0.00006 -0.00007 -0.00002 -0.00003 -0.00012 -0.00025 -0.00015 -0.00027 0.00007 0.00014 0.00008 0.00015 0.00002 -0.00004 0.00015 0.00008 -0.00018 -0.00002 -0.00004 -0.00004 -0.00023 -0.00006 -0.00001 0.00000 -0.00007 -0.00001 0.00000 -0.00007 -0.00005 -0.00004 0.00000 -0.00003 -0.00003 0.00008 0.00008 -0.00002 -0.00006 0.00000 -0.00004 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00007 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-0.00143 -0.00159 -0.00163 -0.00189 -0.00206 -0.00212 -0.00217 -0.00121 -0.00128 -0.00187 -0.00194 -0.00167 -0.00174 0.00122 0.00126 0.00121 0.00125 0.00150 0.00154 -0.00002 -0.00006 0.00006 0.00002 -0.00053 -0.00055 -0.00051 -0.00061 -0.00063 -0.00059 0.00111 0.00084 0.00125 0.00099 0.00101 0.00074 -0.00024 -0.00028 0.00003 -0.00002 0.00028 0.00041 0.00002 0.00015 -0.00015 0.00001 -0.00011 0.00006 0.00007 -0.00006 -0.00007 -0.00021 0.00024 0.00018 0.00007 0.00001 -0.00020 -0.00013 -0.00006 0.00000 3.33819 3.03618 3.56129 3.58230 2.83136 2.87880 2.08787 2.08708 2.86567 2.08588 2.08724 2.57979 2.85505 2.07231 2.08556 2.09275 2.09267 2.86493 2.08344 2.08908 2.68099 2.68356 2.66955 2.07302 2.67106 2.07254 2.67492 2.07100 2.67349 2.07080 2.07114 1.97386 1.74239 1.85143 2.10759 2.06900 1.66815 2.02436 1.82730 1.91115 1.89352 1.96680 1.96774 1.89484 1.80447 1.90697 1.89958 1.98143 1.97443 1.89335 2.03998 2.06698 2.17623 2.08486 2.07824 2.12006 1.94588 1.93906 1.93843 1.88749 1.88743 1.86244 1.96503 1.78742 1.89326 1.95564 1.93755 1.91882 2.10820 2.09566 2.07926 2.10400 2.08397 2.09521 2.10065 2.07758 2.10478 2.09450 2.09456 2.09411 2.09694 2.09100 2.09525 2.09102 2.09549 2.09667 -0.49291 -2.75576 1.80342 -1.87943 2.29087 0.22557 2.23088 0.11799 -1.94731 -0.00461 -2.11750 2.10039 1.78104 -0.33409 -2.39873 -2.26070 1.90735 -0.15729 0.00204 -2.11309 2.10546 -1.29206 2.88760 0.85929 0.00653 -3.13651 2.08222 -1.06082 -2.04844 1.09171 0.00158 3.13619 2.06560 -1.08297 -2.05011 1.08450 -0.00568 -3.14012 3.13746 0.00302 3.13906 1.03230 -1.03787 -0.00411 -2.11087 2.10215 -1.44963 1.67942 0.55424 -2.59990 2.70712 -0.44702 3.12798 -0.01236 -0.00118 -3.14152 -3.12918 -0.00726 0.00007 3.12199 0.00221 3.13658 -3.14064 -0.00628 0.00000 -3.13870 -3.12160 0.02288 -0.00212 3.13600 -3.13648 0.00163 0.00102 -3.13710 3.13971 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000024 0.006917 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.590006e-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 1 1 1 1 2 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 9 6 16 17 7 18 19 7 8 20 21 22 23 10 24 25 11 12 13 26 14 27 15 28 15 29 30 1.7667 1.6064 1.8845 1.8956 1.4986 1.5234 1.1048 1.1045 1.5165 1.1038 1.1045 1.3652 1.5108 1.0966 1.1036 1.1075 1.1074 1.516 1.1025 1.1055 1.4187 1.4201 1.4127 1.097 1.4134 1.0967 1.4155 1.0959 1.4148 1.0958 1.096 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 16 1 1 1 7 7 18 4 4 7 5 5 6 6 6 6 21 21 22 2 2 2 10 10 24 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 113.0836 99.8094 106.1033 120.7872 118.529 95.572 115.9612 104.7018 109.528 108.4677 112.6923 112.7409 108.5573 103.3964 109.2601 108.8439 113.5227 113.1351 108.4666 116.88 118.4265 124.6934 119.4479 119.0743 121.4765 111.4929 111.1006 111.0661 108.1423 108.139 106.7103 112.601 102.3993 108.4602 112.048 111.0207 109.9484 120.79 120.073 119.1333 120.5505 119.4046 120.0448 120.3569 119.0288 120.6044 120.005 120.0088 119.9849 120.147 119.8047 120.0481 119.8071 120.0624 120.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 16 16 17 17 1 1 18 18 19 19 4 4 8 8 4 4 4 7 7 7 2 2 24 24 25 25 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 14 14 14 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 9 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 24 25 7 8 7 8 7 8 6 20 6 20 6 20 5 20 5 20 21 22 23 21 22 23 11 12 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -28.3203 -157.9887 103.2408 -107.7951 131.1245 12.8003 127.7207 6.6403 -111.6839 -0.3562 -121.4365 120.2393 102.1159 -19.0702 -137.3502 -129.4637 109.3502 -8.9299 0.2083 -120.9778 120.7421 -73.9116 165.5684 49.3584 0.4437 -179.6352 119.4098 -60.6691 -117.2712 62.65 0.0204 179.6183 118.2812 -62.1209 -117.5489 62.049 -0.3243 -179.9123 179.76 0.172 179.885 59.178 -59.436 -0.2006 -120.9075 120.4784 -83.1209 96.1755 31.684 -149.0196 155.0487 -25.6548 179.2336 -0.6921 -0.0694 -179.9951 -179.3046 -0.44 0.0034 178.868 0.1356 179.7118 -179.9392 -0.363 -0.0038 -179.8305 -178.8504 1.3229 -0.1349 179.6694 -179.7112 0.0931 0.0694 -179.7347 179.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.10096099999993 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677397 0.000000 1.490294 2.637018 0.000000 1.874300 2.735551 2.911702 0.000000 1.875759 2.839612 2.896330 2.818644 0.000000 2.628108 3.564020 3.819594 1.497124 2.457919 0.000000 2.620764 3.595016 3.806736 2.453396 1.490258 1.347883 0.000000 4.068562 4.876699 5.184210 2.549449 3.863934 1.490573 2.504563 0.000000 2.628478 1.448429 2.934686 4.066413 3.686015 4.921279 4.767803 6.289358 0.000000 3.131941 2.438153 3.362417 4.840169 3.471784 5.354073 4.811680 6.798712 1.506915 0.000000 4.016292 3.151291 4.571258 5.527757 3.838607 5.765665 5.060470 7.125301 2.519807 1.402083 0.000000 3.488176 3.398958 3.197070 5.353519 3.726975 5.842888 5.195937 7.331895 2.521306 1.402402 2.427534 0.000000 4.983460 4.417464 5.423026 6.554430 4.396255 6.586325 5.657841 7.934967 3.804290 2.424359 1.397395 2.799804 0.000000 4.569817 4.597121 4.330973 6.409075 4.300011 6.654705 5.779933 8.121522 3.804820 2.423696 2.798141 1.397598 2.422726 0.000000 5.218745 5.013043 5.325530 6.946591 4.607884 6.995801 5.995670 8.402855 4.306020 2.799106 2.422489 2.423334 1.399012 1.398608 0.000000 2.502480 3.553137 3.028258 1.105030 3.601369 2.182350 3.218669 2.864290 4.740530 5.577787 6.419932 5.915327 7.432365 7.002635 7.693448 0.000000 2.499886 2.669649 3.585618 1.106636 3.563428 2.177197 3.193868 2.882642 4.042761 5.043382 5.642676 5.783991 6.803320 6.921249 7.372184 1.770295 0.000000 2.506818 2.830443 3.570247 3.569904 1.106842 3.202813 2.173427 4.530302 3.482413 3.004304 3.000609 3.481352 3.484612 3.905980 3.910444 4.488809 4.078648 0.000000 2.503806 3.674411 3.005762 3.598096 1.105887 3.217882 2.174354 4.541615 4.260013 3.786678 4.228420 3.632241 4.512356 3.961110 4.392671 4.163724 4.481291 1.769946 0.000000 3.665155 4.556912 4.789677 3.470132 2.203992 2.144512 1.085157 2.791663 5.671528 5.533624 5.582124 5.876106 5.978260 6.254053 6.305339 4.172577 4.149269 2.614768 2.601815 0.000000 4.778948 5.597184 5.923076 3.499821 4.151726 2.166436 2.667040 1.097842 6.978696 7.305801 7.480747 7.809488 8.142832 8.446229 8.605109 3.874586 3.879435 4.720197 4.726783 2.500215 0.000000 4.470177 5.468108 5.343295 2.842143 4.486635 2.147888 3.224827 1.099558 6.846383 7.426338 7.905141 7.834591 8.728024 8.665232 9.084628 2.717000 3.271863 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5.372458 5.057557 3.587479 1.790425 0.000000 4.569625 5.016041 5.896193 2.897070 4.547914 2.170644 3.273925 1.107403 6.514168 7.257886 7.665747 7.896317 8.619699 8.826389 9.161329 3.308809 2.807058 5.068850 5.364441 3.584641 1.790348 1.777089 0.000000 3.645465 2.042297 4.121344 4.742606 4.732623 5.676376 5.652101 6.916842 1.102496 2.183693 2.732167 3.418384 4.120407 4.603813 4.885751 5.443629 4.372625 4.369398 5.428774 6.546743 7.628431 7.528108 6.815172 0.000000 2.885878 2.125361 2.676225 4.334143 4.294417 5.442397 5.405589 6.811331 1.105466 2.173144 3.434193 2.678630 4.607965 4.075294 4.864466 4.767979 4.301255 4.251258 4.708755 6.393842 7.580853 7.224616 6.943267 1.808086 0.000000 4.724047 3.332340 5.515885 5.920088 4.821510 6.277146 5.783206 7.503812 2.755265 2.178168 1.097001 3.440739 2.179670 3.922228 3.443865 6.863805 5.701419 3.949506 5.477330 6.344556 7.900275 8.356057 7.457309 2.534611 3.769737 0.000000 3.340046 3.502631 2.693901 5.213095 3.897873 5.899823 5.361574 7.405199 2.734875 2.175131 3.437613 1.096744 3.924852 2.186115 3.448488 5.614043 5.639679 3.812835 3.747773 6.147366 7.945128 7.815875 7.853450 3.725963 2.447687 4.340755 0.000000 6.268310 5.357906 6.880749 7.676555 5.751126 7.723161 6.843923 8.983419 4.728875 3.450383 2.178399 3.924198 1.095933 3.442216 2.180667 8.616379 7.710264 4.716445 6.061800 7.116825 9.143567 9.877415 9.125891 4.828696 5.565210 2.510062 5.020779 0.000000 5.313094 5.473185 4.921585 7.157195 5.015109 7.433947 6.506320 8.916477 4.719607 3.449111 3.921051 2.176788 3.442664 1.095827 2.180613 7.668951 7.676044 4.615545 4.571694 6.957492 9.198645 9.439549 9.467529 5.549759 4.769676 5.018048 2.516587 4.348988 0.000000 6.502682 6.178596 6.654154 8.189488 5.835355 8.223139 7.163277 9.609864 5.453616 3.937695 3.442605 3.444454 2.181562 2.181643 1.096008 8.952402 8.527185 5.011720 5.675480 7.399329 9.733891 10.356517 10.017523 5.962250 5.939781 4.349530 4.355661 2.512258 2.513655 0.000000 1.0808535 0.2941716 0.2792990 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= 186 186 187 187 187 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7075 LenP2D= 22950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.576186848767 -956.520420304660 0.055766544107 -956.809262642678 -0.288842338018 -956.096234196356 0.713028446322 -956.988921834056 -0.892687637700 -957.030478702959 -0.041556868902 -957.031215932208 -0.000737229249 -957.031310054269 -0.000094122062 -957.031334371293 -0.000024317023 -957.031288340186 0.000046031107 -957.031288303615 0.000000036571 -957.031288716487 -0.000000412872 -957.031288870671 -0.000000154184 -957.031288880497 -0.000000009825 -957.031288881249 -0.000000000752 -957.031288881312 -0.000000000064 -957.031288881331 -0.000000000019 -957.031288881317 0.000000000015 -957.031288881 18 9.539352012879e+02 -4.487491901940e+03 1.456072246830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28802808e-01 1.14932992e+00 -4.40792520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038343139 0.084548832 -0.014623205 0.002209119 0.023451204 0.021120392 -0.019413430 -0.118936391 -0.003476061 -0.003144343 -0.002204474 0.004822518 -0.009766646 -0.000307271 -0.004142900 0.017021488 0.007489252 0.000188967 -0.005534975 0.005047071 -0.011378593 0.008045599 0.005772336 -0.002873193 -0.017187906 0.000721827 0.020170342 0.002596127 -0.004757442 0.011906432 -0.000337433 0.006213595 0.003076657 0.003399601 -0.011510389 0.001569683 -0.003369773 0.010246202 -0.001676102 -0.002188062 -0.008040184 -0.006715593 -0.006576552 0.000096409 -0.008882909 -0.002161872 -0.002184829 -0.002733237 -0.004189202 -0.000012649 -0.001451247 0.000824525 -0.001978229 0.003645744 0.001292873 -0.003057692 0.002790671 0.005752843 0.005570353 -0.004587259 -0.000986914 0.002045768 -0.003816942 0.004129703 -0.003522771 0.001244508 0.001479841 0.002083989 0.004937206 -0.003474476 -0.004293605 -0.002677165 -0.001513020 0.001995246 -0.003310445 0.000783104 0.003412758 0.003474562 0.000610204 0.000745367 0.001202042 -0.002490957 0.004455326 -0.001118275 -0.000937089 -0.003553624 -0.002753737 -0.003215513 0.000464016 -0.003932862 0.118936391 0.017313210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.055254902690 -957.055299755273 -0.000044852583 -957.055298366772 0.000001388501 -957.055222103552 0.000076263220 -957.055222662463 -0.000000558910 -957.055222342265 0.000000320197 -957.055223052360 -0.000000710095 -957.055223068516 -0.000000016156 -957.055223070674 -0.000000002158 -957.055223071051 -0.000000000377 -957.055223071032 0.000000000019 -957.055223071042 -0.000000000010 -957.055223071 12 9.528491222095e+02 -4.417291792242e+03 1.421696966001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.448339 -18.772017 -18.721766 -9.948075 -9.930394 -9.918082 -9.915908 -9.915288 -9.914656 -9.910082 -9.909606 -9.908767 -9.907897 -9.904044 -9.903591 -6.421866 -4.639549 -4.637391 -4.636046 -0.923936 -0.853890 -0.778372 -0.772365 -0.697201 -0.684996 -0.675660 -0.656522 -0.616690 -0.594426 -0.548097 -0.533558 -0.504196 -0.484451 -0.461993 -0.440119 -0.421130 -0.418204 -0.411687 -0.395939 -0.388465 -0.382798 -0.376065 -0.374794 -0.368596 -0.360064 -0.344051 -0.335400 -0.329829 -0.323069 -0.318337 -0.312249 -0.300841 -0.279784 -0.235354 -0.228538 -0.225826 -0.221721 -0.218299 -0.208844 -0.049959 -0.040420 -0.028145 -0.004288 0.018288 0.044509 0.053349 0.078999 0.091316 0.098606 0.108518 0.119906 0.122431 0.128025 0.135984 0.137926 0.139418 0.145097 0.155207 0.156748 0.160208 0.166496 0.176186 0.184422 0.187462 0.193929 0.206430 0.216973 0.224819 0.229001 0.233688 0.242557 0.265217 0.273805 0.280894 0.290615 0.296340 0.306066 0.312538 0.320044 0.329688 0.337930 0.341211 0.342352 0.352937 0.366090 0.368643 0.373037 0.377317 0.389732 0.393565 0.394916 0.404170 0.414438 0.431102 0.435072 0.447693 0.454614 0.462041 0.468243 0.490279 0.498246 0.504650 0.519373 0.531677 0.573603 0.592962 0.605434 0.623396 0.628538 0.639899 0.665185 0.681078 0.694954 0.719842 0.738183 0.760817 0.791008 0.811290 0.815185 0.850509 0.873808 0.879066 0.906857 0.921023 0.929124 0.944064 0.970453 0.992139 0.998107 1.019008 1.029176 1.056041 1.074519 1.090999 1.101217 1.119708 1.132353 1.150007 1.169370 1.182880 1.231392 1.233828 1.257626 1.287555 1.316599 1.341958 1.474125 1.493857 1.679239 4.720139 4.752744 4.831223 6.328671 22.293623 22.376439 22.520578 22.550988 22.582087 22.600227 22.622151 22.633767 22.652457 22.668417 22.704945 22.773852 41.479130 41.529205 166.708619 106.132229 29.118413 29.119794 15.958548 15.957639 15.953804 15.954613 15.956060 15.955437 15.956297 15.955971 15.955227 15.955992 15.954863 15.956345 15.603047 14.667783 14.666695 14.673576 2.510212 2.763663 1.508527 1.512053 1.631577 1.449359 1.607269 1.536479 1.636801 1.606229 1.435294 1.590034 1.694256 1.340818 1.081068 1.310489 1.152675 1.236526 1.327653 1.277836 1.060181 1.361576 1.242616 1.387244 1.340704 1.150048 1.435341 1.309393 1.471186 1.083455 1.843357 1.453743 1.473069 2.033086 1.817627 1.206689 1.643520 1.321874 2.048838 2.079861 1.581521 1.378746 1.405868 2.826474 2.114369 1.593973 1.901440 1.681159 1.194136 1.187147 1.298151 1.534436 1.155367 1.211624 1.274743 1.200711 1.144155 1.289235 1.192614 1.046813 1.237066 1.280819 1.468940 1.213926 1.308170 1.415665 1.673738 1.089208 1.166270 1.036812 1.141665 1.292083 1.269406 1.660606 1.491449 1.268940 1.410677 1.570164 1.518633 1.482533 1.478658 2.183613 1.946347 1.712473 1.745712 1.748413 1.843748 1.635599 1.751927 1.718750 1.867451 1.663092 1.669998 1.786226 1.825573 2.110894 1.677253 1.653993 2.610894 1.980303 2.139355 2.140380 1.990671 2.090714 2.514019 2.534841 2.336178 2.378240 2.514439 2.799208 2.352474 1.907732 2.186027 2.472072 2.406056 2.627872 2.620514 2.691731 2.484537 2.754392 2.865394 2.957556 2.866459 2.919886 3.035818 2.990187 3.072422 2.946830 3.140428 3.051193 2.952098 3.010250 2.558530 2.653557 2.609825 2.648548 2.805925 2.627453 2.705356 2.680768 2.819870 2.634082 2.756763 2.649727 2.858813 2.789645 2.774422 4.003599 3.864728 5.017026 11.503938 11.475598 11.501142 25.503276 57.409274 57.408378 57.409934 57.406708 57.406481 57.400177 57.385032 57.399498 57.386456 57.395203 57.388547 57.381220 105.850694 105.846682 431.501028 9.528491222095D+02 PT1813.800S Sat Nov 4 15:24:12 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 P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.191185 -0.502430 -0.649616 -0.833278 -0.719582 0.458564 -0.343528 -0.808347 -0.502661 0.416554 -0.380352 -0.361755 -0.234606 -0.240061 -0.236558 0.269948 0.279044 0.280503 0.270101 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74228 1.22725 0.95488 1.02605 1.02586 0.38454 1.82992 1.83070 1.82980 0.16556 0.16456 0.16557 0.56239 0.57727 0.56256 0.35316 0.10398 0.33919 1.13250 0.85932 0.94222 0.95331 1.01893 1.16505 1.19370 0.31681 0.46322 0.46151 1.13271 0.85910 0.96043 1.02157 1.17783 0.93564 1.19914 0.49939 0.35477 0.50885 1.17419 0.81416 0.70521 0.83964 0.88082 0.91361 0.92101 0.18866 0.21913 0.18243 1.17421 0.81419 0.71052 0.79043 0.91421 0.91024 0.88307 0.14918 0.20813 0.16717 1.17448 0.81414 0.75982 0.33570 0.88023 0.80244 0.86222 -0.04127 0.04183 -0.07120 1.17443 0.81413 0.74892 0.50759 0.85514 0.82765 0.90585 0.09065 0.21899 0.18305 1.17421 0.81433 0.72489 0.72845 0.88284 0.91159 0.93400 0.16593 0.20616 0.24719 1.17441 0.81411 0.74093 0.70909 0.72482 0.95189 0.91252 0.05910 0.23661 0.15398 1.17441 0.81404 0.75883 0.37581 0.83290 0.89710 0.85533 0.05882 -0.16777 -0.02626 1.17441 0.81406 0.75413 0.54952 0.83081 0.90378 0.87062 0.14289 0.15877 0.17710 1.17441 0.81405 0.75527 0.56036 0.83772 0.91447 0.85340 0.16983 0.18856 0.10117 1.17442 0.81416 0.75579 0.52130 0.83691 0.90892 0.85750 0.16942 0.12205 0.06616 1.17442 0.81415 0.75589 0.52335 0.82809 0.90555 0.86909 0.11237 0.09961 0.15303 1.17443 0.81417 0.75658 0.53018 0.83809 0.88931 0.87114 0.19023 0.00528 0.16346 0.50209 0.22457 0.50086 0.21399 0.50173 0.21547 0.50200 0.22582 0.51317 0.24019 0.50954 0.25715 0.50668 0.26531 0.50652 0.26450 0.51390 0.26223 0.51006 0.24527 0.51542 0.24680 0.51024 0.20523 0.51599 0.25729 0.51568 0.25412 0.51585 0.25516 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 P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.154484 -0.506591 -0.649420 -0.838854 -0.721362 0.441614 -0.326412 -0.789581 -0.477458 0.426794 -0.376102 -0.369246 -0.226635 -0.235541 -0.232867 0.273342 0.285150 0.282796 0.272184 0.246646 0.233313 0.228009 0.228983 0.223864 0.244676 0.237775 0.284527 0.226725 0.230195 0.228990 0.00000 3.22772910e-01 1.26336363e+00 -5.02903466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8204 3.2111 -1.2783 3.5523 -82.4005 -102.5307 -91.5969 4.0955 2.3562 1.6239 9.7756 -10.3547 0.5791 4.0955 2.3562 1.6239 14.8925 11.5265 -33.9025 -29.1876 23.8620 -23.1617 -19.2726 -4.3027 -20.2477 -6.1064 -4041.9435 -807.1455 -730.4847 -237.5577 53.0978 -190.3404 70.8157 -89.9597 49.4100 -786.0279 -781.2494 -238.5369 18.4511 -35.1660 -54.0506 0 -957.0552231 5.349E-9 4.793E-5 7.2678894,-7.698451,0.4305616,3.0448925,1.7517438,1.2073348 C01 [X(C12H15O2P1)] 0.3227729 1.2633636 -0.5029035 @ 0.000007775 0.000269057 0.000030973 -0.000120300 -0.000095500 -0.000038423 -0.000017995 -0.000219996 0.000016231 0.000008702 -0.000009040 0.000023176 -0.000031626 0.000041814 -0.000043300 -0.000021538 -0.000020381 -0.000011732 0.000009975 -0.000019388 0.000025732 0.000003879 0.000001621 -0.000002207 0.000180917 0.000059417 -0.000025002 -0.000033968 -0.000007533 -0.000038589 0.000001499 0.000013976 -0.000022438 0.000009161 0.000033970 0.000042744 0.000010928 -0.000004594 0.000033514 -0.000031338 0.000024140 -0.000011140 0.000017695 -0.000009887 0.000004021 -0.000010563 -0.000020492 -0.000021430 0.000019388 -0.000012488 -0.000010191 0.000007735 0.000000287 0.000005711 0.000012675 -0.000001477 0.000006044 -0.000004985 0.000003174 0.000011102 0.000001985 -0.000008847 0.000005093 -0.000008383 -0.000002228 -0.000004048 0.000001520 -0.000015569 -0.000008226 -0.000001434 -0.000016159 0.000021709 -0.000007624 -0.000015389 0.000000181 0.000004752 -0.000009202 0.000005899 -0.000012742 0.000003362 -0.000017183 0.000004734 0.000002902 0.000009341 -0.000003662 0.000016759 0.000002221 0.000002838 0.000017693 0.000010217 207.10096099999993 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200905 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.10096099999993 0 1 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6762.inp" -scrdir="/scratch/" chk=000200905-Freq.chk nprocshared=4 mem=7GB #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 000200905 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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| 0.000368 0.000082 0.092579 0.028287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.6904249121 188 432 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10096099999993 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.766718 0.000000 1.606442 2.815576 0.000000 1.884550 2.794156 3.038315 0.000000 1.895609 2.927877 3.013765 2.799750 0.000000 2.707300 3.658681 4.016639 1.523397 2.489765 0.000000 2.687938 3.687765 3.987513 2.462722 1.516460 1.365173 0.000000 4.163539 4.968353 5.398093 2.606640 3.923318 1.510823 2.548373 0.000000 2.772242 1.498642 3.132428 4.175183 3.866588 5.084940 4.943148 6.445199 0.000000 3.376214 2.508064 3.672668 5.034444 3.791592 5.621713 5.103294 7.058493 1.515986 0.000000 4.395808 3.307216 4.978683 5.856779 4.401003 6.211453 5.576245 7.555910 2.552038 1.418719 0.000000 3.620409 3.413263 3.432692 5.475154 3.862676 6.010589 5.345091 7.512020 2.544138 1.420133 2.447713 0.000000 5.372549 4.564889 5.856936 6.908096 4.987929 7.067245 6.213115 8.413251 3.850850 2.458855 1.412699 2.828275 0.000000 4.759125 4.642384 4.614699 6.588191 4.520350 6.892118 6.007197 8.374791 3.845076 2.458355 2.825230 1.413446 2.448718 0.000000 5.527881 5.116368 5.708020 7.233035 5.043516 7.378981 6.413539 8.795413 4.357610 2.841694 2.449357 2.451132 1.415503 1.414786 0.000000 2.482774 3.609262 3.097830 1.104838 3.554774 2.200007 3.213943 2.932596 4.842013 5.773695 6.737392 6.059712 7.787183 7.209330 7.998567 0.000000 2.467800 2.645677 3.662454 1.104466 3.535055 2.200319 3.201462 2.947169 4.055071 5.116902 5.830921 5.806422 7.010274 6.990515 7.525077 1.793660 0.000000 2.488406 2.860902 3.635236 3.547206 1.103823 3.238054 2.203231 4.598460 3.597947 3.229043 3.542161 3.468138 4.033460 3.968886 4.230079 4.441332 4.043416 0.000000 2.483107 3.755615 3.047584 3.542049 1.104520 3.230250 2.199046 4.588487 4.450154 4.169189 4.869976 3.848387 5.243217 4.311029 4.994434 4.061432 4.421157 1.791857 0.000000 3.747880 4.657071 4.985953 3.487321 2.262402 2.151668 1.096622 2.814500 5.862155 5.846708 6.143115 6.040568 6.599447 6.504884 6.773080 4.176492 4.166987 2.689866 2.684131 0.000000 4.865705 5.681721 6.129329 3.545756 4.202536 2.173116 2.693913 1.103640 7.133066 7.566222 7.935798 7.972395 8.652084 8.686679 9.008449 3.929534 3.940500 4.787505 4.776467 2.503165 0.000000 4.564928 5.567999 5.552086 2.895778 4.547717 2.171114 3.276635 1.107451 7.012065 7.712999 8.352074 8.062874 9.237387 8.977635 9.529238 2.788776 3.329080 5.372458 5.057557 3.587479 1.790425 0.000000 4.569625 5.016041 5.896193 2.897069 4.547914 2.170644 3.273925 1.107403 6.514167 7.257885 7.665746 7.896317 8.619699 8.826390 9.161329 3.308809 2.807058 5.068849 5.364440 3.584642 1.790348 1.777089 0.000000 3.645465 2.042297 4.121344 4.742607 4.732622 5.676376 5.652101 6.916842 1.102496 2.183693 2.732167 3.418384 4.120407 4.603813 4.885751 5.443629 4.372625 4.369397 5.428774 6.546743 7.628430 7.528108 6.815172 0.000000 2.885879 2.125361 2.676226 4.334144 4.294417 5.442397 5.405590 6.811332 1.105466 2.173144 3.434194 2.678630 4.607965 4.075295 4.864466 4.767979 4.301255 4.251259 4.708756 6.393842 7.580853 7.224617 6.943267 1.808087 0.000000 4.724048 3.332340 5.515886 5.920088 4.821510 6.277146 5.783206 7.503813 2.755265 2.178168 1.097001 3.440739 2.179670 3.922229 3.443866 6.863805 5.701419 3.949507 5.477329 6.344556 7.900275 8.356058 7.457309 2.534611 3.769738 0.000000 3.340046 3.502631 2.693901 5.213095 3.897873 5.899823 5.361574 7.405199 2.734875 2.175131 3.437613 1.096743 3.924852 2.186116 3.448488 5.614043 5.639679 3.812836 3.747773 6.147366 7.945128 7.815876 7.853450 3.725963 2.447687 4.340755 0.000000 6.268310 5.357906 6.880750 7.676556 5.751126 7.723161 6.843923 8.983419 4.728876 3.450384 2.178399 3.924199 1.095934 3.442217 2.180668 8.616379 7.710264 4.716445 6.061800 7.116825 9.143567 9.877415 9.125891 4.828696 5.565211 2.510062 5.020779 0.000000 5.313094 5.473185 4.921585 7.157196 5.015108 7.433946 6.506320 8.916477 4.719607 3.449111 3.921051 2.176788 3.442663 1.095827 2.180612 7.668951 7.676045 4.615545 4.571694 6.957492 9.198644 9.439550 9.467529 5.549759 4.769677 5.018048 2.516587 4.348988 0.000000 6.502682 6.178596 6.654154 8.189489 5.835355 8.223139 7.163277 9.609864 5.453617 3.937696 3.442606 3.444454 2.181562 2.181643 1.096008 8.952402 8.527185 5.011721 5.675480 7.399329 9.733891 10.356517 10.017523 5.962250 5.939782 4.349531 4.355661 2.512259 2.513655 0.000000 C12H15O2P 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 0 207.10096099999993 AuxInfo=1/0/N:8,15,13,14,11,12,7,5,9,4,6,10,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1,15.4/rA:30P4OO1CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s2;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0808534 0.2941716 0.2792990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7075 LenP2D= 22950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.607544518955 -956.371709942872 0.235834576083 -956.692610963431 -0.320901020559 -956.250765286793 0.441845676638 -957.044777910534 -0.794012623740 -957.053500233817 -0.008722323284 -957.054862603984 -0.001362370167 -957.054966190113 -0.000103586128 -957.055039936766 -0.000073746653 -957.055046037537 -0.000006100772 -957.055047919292 -0.000001881755 -957.055212438199 -0.000164518907 -957.055212635377 -0.000000197178 -957.055212556632 0.000000078744 -957.055212793695 -0.000000237063 -957.055212813037 -0.000000019342 -957.055212814341 -0.000000001304 -957.055212814490 -0.000000000148 -957.055212814481 0.000000000009 -957.055212814499 -0.000000000018 -957.055212814 20 9.528493101560e+02 -4.417292633362e+03 1.421697685479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.33D+02 7.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 4.55D+01 1.94D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 1.61D-01 5.46D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 4.61D-05 6.88D-04. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 5.08D-09 6.74D-06. 7 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 5.25D-13 7.14D-08. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 3.55D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.198 -19.928 136.649 13.595 0.294 134.421 271.559 -63.555 269.216 41.508 13.123 291.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.300S Sat Nov 4 15:31:13 2017 -76.44834 -18.77200 -18.72177 -9.94807 -9.93035 -9.91808 -9.91591 -9.91525 -9.91463 -9.91008 -9.90960 -9.90875 -9.90789 -9.90404 -9.90359 -6.42186 -4.63955 -4.63739 -4.63604 -0.92393 -0.85389 -0.77837 -0.77235 -0.69719 -0.68499 -0.67565 -0.65652 -0.61668 -0.59442 -0.54809 -0.53355 -0.50419 -0.48444 -0.46200 -0.44011 -0.42113 -0.41820 -0.41168 -0.39593 -0.38846 -0.38279 -0.37606 -0.37479 -0.36859 -0.36007 -0.34405 -0.33540 -0.32983 -0.32306 -0.31833 -0.31224 -0.30083 -0.27978 -0.23534 -0.22853 -0.22581 -0.22170 -0.21830 -0.20884 -0.04995 -0.04041 -0.02814 -0.00430 0.01828 0.04450 0.05333 0.07900 0.09133 0.09861 0.10851 0.11990 0.12244 0.12803 0.13599 0.13793 0.13942 0.14511 0.15521 0.15672 0.16022 0.16648 0.17619 0.18442 0.18747 0.19393 0.20644 0.21697 0.22483 0.22901 0.23371 0.24256 0.26521 0.27382 0.28094 0.29062 0.29634 0.30611 0.31252 0.32003 0.32969 0.33794 0.34123 0.34238 0.35294 0.36610 0.36864 0.37306 0.37738 0.38976 0.39358 0.39493 0.40419 0.41442 0.43117 0.43512 0.44782 0.45470 0.46205 0.46827 0.49034 0.49824 0.50466 0.51941 0.53170 0.57357 0.59294 0.60547 0.62341 0.62853 0.63991 0.66521 0.68105 0.69494 0.71982 0.73817 0.76083 0.79101 0.81132 0.81518 0.85050 0.87379 0.87902 0.90685 0.92104 0.92912 0.94407 0.97045 0.99215 0.99812 1.01902 1.02916 1.05603 1.07451 1.09101 1.10121 1.11968 1.13234 1.15000 1.16936 1.18287 1.23141 1.23386 1.25762 1.28757 1.31659 1.34196 1.47414 1.49385 1.67921 4.72013 4.75273 4.83121 6.32867 22.29363 22.37647 22.52058 22.55099 22.58209 22.60023 22.62216 22.63376 22.65247 22.66843 22.70498 22.77386 41.47914 41.52921 166.70862 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 P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.153746 -0.506449 -0.649302 -0.838721 -0.721150 0.441995 -0.326493 -0.789786 -0.477768 0.427054 -0.376085 -0.369289 -0.226613 -0.235572 -0.232864 0.273342 0.285147 0.282799 0.272180 0.246630 0.233339 0.228030 0.229006 0.223899 0.244763 0.237717 0.284560 0.226700 0.230201 0.228986 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 P O O C C C C C C C C C C C C 1.153746 -0.506449 -0.649302 -0.280233 -0.166171 0.441995 -0.079863 -0.099412 -0.009106 0.427054 -0.138368 -0.084730 0.000087 -0.005370 -0.003879 0.00000 4.50216611e-01 1.19835651e+00 5.61137040e-01 1.79198155e+02 -1.99283647e+01 1.36649417e+02 1.35949911e+01 2.94053900e-01 1.34420968e+02 -11.7513 -2.9892 -0.0008 0.0011 0.0013 7.4617 23.1841 33.5636 37.1035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9903 32.1138 37.0988 48.9509 114.2029 144.7147 164.9761 189.0785 215.6404 242.2692 261.7770 294.3865 326.9527 340.1391 376.2167 403.0994 422.2596 475.2684 484.7372 558.6437 587.6639 615.2058 617.8126 677.4493 704.1821 746.5989 759.7400 773.9773 813.2704 855.6067 858.4153 860.4591 880.4561 907.5139 936.0257 961.7345 966.5548 981.1822 989.4337 999.9178 1005.8265 1026.4997 1035.0087 1046.6379 1089.4228 1114.2197 1136.6866 1147.6006 1172.5136 1189.7521 1213.5277 1220.0190 1221.8760 1240.3472 1319.5717 1329.9481 1338.1082 1383.5093 1396.1331 1418.8454 1424.5660 1440.8258 1459.2716 1463.1262 1468.9985 1483.8911 1592.2093 1612.4840 1667.8497 2967.8591 3013.2904 3015.9379 3017.9115 3042.5987 3078.3443 3081.8531 3085.0658 3090.8751 3119.9078 3124.9838 3135.1301 3135.6498 3146.9574 3163.0205 4.7210 3.5051 4.2532 3.9322 4.3187 3.7216 1.8595 1.9659 3.5659 3.3707 2.2440 6.4849 3.5984 2.3007 4.0560 2.8134 2.0335 5.6377 4.9079 5.4182 4.7496 6.0600 6.1252 4.7804 1.8416 4.5987 2.0299 1.2679 3.4822 1.5555 1.6939 2.1877 1.7100 4.6646 1.6381 1.6130 1.7374 1.4967 4.3051 1.4576 2.9726 2.2282 1.5597 1.6296 1.5283 1.1669 1.2456 1.7885 1.0547 1.1272 1.5564 2.9146 1.1357 1.6608 2.1601 1.2557 1.2021 7.9821 1.2455 1.0864 1.0868 2.1346 1.0459 1.1505 1.0648 2.1806 6.0478 5.9903 6.3950 1.0370 1.0577 1.0597 1.0580 1.0970 1.1033 1.1035 1.0989 1.1060 1.0856 1.0879 1.0937 1.0924 1.0964 1.1016 0.0015 0.0021 0.0034 0.0056 0.0332 0.0459 0.0298 0.0414 0.0977 0.1166 0.0906 0.3311 0.2266 0.1568 0.3382 0.2693 0.2136 0.7503 0.6795 0.9963 0.9664 1.3513 1.3775 1.2926 0.5380 1.5103 0.6903 0.4475 1.3570 0.6709 0.7354 0.9543 0.7810 2.2635 0.8456 0.8790 0.9563 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