Gaussian 09 GINC-KIMIK2032 CBGUSER 000132333 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.04856419999993 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14227.inp" -scrdir="/scratch/" chk=000132333.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132333 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 31 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 3 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 8 7 9 10 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.5768 1.6235 1.505 1.6601 1.4174 1.4552 1.4649 1.4651 1.4634 1.4631 1.5204 1.0985 1.0979 1.0954 1.0924 1.0958 1.0961 1.0958 1.097 1.0962 1.0943 1.095 1.095 1.0951 1.0947 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 9 1 1 11 5 5 5 8 8 13 3 3 3 7 7 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 1 1 1 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 9 10 10 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.9829 108.6111 105.2376 112.4167 109.003 118.112 119.3574 110.719 110.7213 110.17 117.0774 117.0479 109.3602 110.6763 111.9403 110.2397 109.6077 108.3032 105.9062 108.7472 108.9802 106.9273 110.9219 112.2378 108.9016 110.5343 112.1367 110.6201 108.3797 106.5449 108.4288 110.3059 112.4762 111.9092 107.5935 104.8185 109.3733 109.9628 111.2783 111.4215 108.0386 106.92 109.0655 110.0635 111.4463 111.2249 106.8461 108.0743 109.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 6 2 2 3 3 4 4 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 12 12 12 1 1 1 11 11 11 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 11 12 11 12 11 12 7 15 16 8 13 14 8 13 14 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 3 15 16 3 15 16 3 15 16 50.9247 167.0588 -60.0072 -178.6229 48.6069 -69.8754 157.3544 60.0091 -72.7611 179.9998 -58.9682 58.5972 -178.23 59.1743 -58.4344 59.2744 -63.3213 179.07 58.8164 -62.2397 176.5812 -178.3673 60.5766 -60.6025 171.373 51.2488 -72.3472 48.5581 -71.5662 164.8379 50.4607 -69.2101 168.8283 -173.4057 66.9235 -55.0381 -51.4009 -169.7569 68.3463 172.451 54.0951 -67.8018 179.2589 59.4268 -62.6454 -56.7967 -176.6288 61.299 58.308 -61.5241 176.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5404 LenP2D= 17493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.27D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00233 0.00421 0.00628 0.00836 0.00863 0.00937 0.01289 0.02194 0.02324 0.02498 0.04632 0.05710 0.05780 0.06017 0.07049 0.07092 0.07195 0.07245 0.07458 0.07520 0.07602 0.07647 0.09117 0.09177 0.11348 0.12644 0.13434 0.13598 0.15625 0.15799 0.15984 0.15997 0.16000 0.16003 0.16007 0.16010 0.16017 0.16113 0.16206 0.16481 0.17667 0.18155 0.18799 0.20144 0.21501 0.22031 0.22308 0.24128 0.24480 0.25291 0.30526 0.33664 0.33895 0.33944 0.34035 0.34107 0.34141 0.34156 0.34174 0.34217 0.34226 0.34242 0.34250 0.34256 0.34372 0.34414 0.34659 0.35666 0.36167 0.36440 0.36594 0.36945 0.39700 0.41409 0.43621 0.49699 0.73958 RFO step: Lambda=-2.05705261D-08. 1 2 3 0.00203297 0.00000177 0.00000000 0.00000111 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.30094 3.23545 2.98380 3.28374 2.82519 2.79516 2.79156 2.79093 2.79954 2.79714 2.90124 2.11374 2.08671 2.08355 2.09107 2.08621 2.11502 2.08791 2.08695 2.11681 2.08591 2.08520 2.09639 2.08888 2.08032 2.08935 2.09656 1.80603 1.96758 1.71440 1.96309 1.82322 2.14707 2.09960 1.97322 1.97963 1.95578 2.04672 2.10032 2.01753 1.92915 1.97163 1.90047 1.90925 1.88143 1.86882 1.84123 1.89820 1.90932 1.93096 1.96701 1.91474 1.91658 1.98072 1.91075 1.88768 1.88314 1.88226 1.91129 1.97230 1.93028 1.88562 1.87645 1.88491 1.92328 1.96103 1.89627 1.89622 1.88940 1.89620 1.92138 1.89191 1.95990 1.88898 1.90427 1.89591 0.76826 2.89674 -1.01800 -2.92095 0.74661 -1.06585 2.60171 1.19747 -1.41815 2.78760 -1.42368 0.66740 -2.66519 1.47225 -0.60156 1.36665 -0.77909 -2.85290 0.97283 -1.14210 3.03731 -3.04681 1.12144 -0.98234 -3.04254 1.13779 -0.97770 0.98043 -1.12243 3.04527 0.54224 -1.57500 2.60958 -3.10051 1.06544 -1.03317 -0.55809 -2.62122 1.56733 3.10113 1.03799 -1.05664 3.09245 1.04253 -1.10839 -1.00912 -3.05903 1.07324 1.01722 -1.03269 3.09957 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 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 -0.00005 -0.00020 -0.00003 0.00001 0.00015 -0.00001 -0.00001 0.00004 0.00014 0.00020 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00008 -0.00001 0.00002 0.00025 -0.00003 -0.00018 0.00013 -0.00008 0.00006 -0.00002 -0.00001 -0.00027 -0.00020 0.00008 0.00003 -0.00012 0.00002 -0.00004 0.00002 -0.00010 -0.00013 -0.00002 0.00005 0.00011 0.00007 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00004 -0.00005 -0.00007 0.00003 0.00006 0.00008 -0.00007 -0.00012 -0.00002 0.00007 0.00007 0.00007 -0.00046 -0.00039 -0.00045 0.00013 0.00116 0.00004 0.00107 0.00023 0.00127 -0.00038 -0.00044 -0.00044 -0.00061 -0.00072 -0.00068 -0.00057 -0.00067 -0.00064 0.00005 0.00003 0.00007 0.00005 0.00003 0.00007 0.00045 0.00047 0.00047 0.00052 0.00055 0.00055 0.00037 0.00040 0.00038 -0.00064 -0.00061 -0.00063 -0.00122 -0.00120 -0.00120 -0.00026 -0.00024 -0.00023 -0.00056 -0.00038 -0.00059 -0.00046 -0.00027 -0.00048 -0.00045 -0.00026 -0.00047 0.00001 -0.00005 0.00006 0.00013 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00000 -0.00005 0.00008 -0.00005 -0.00002 -0.00003 -0.00007 -0.00004 -0.00016 0.00002 0.00003 -0.00001 0.00007 -0.00004 -0.00005 0.00000 -0.00002 0.00005 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00003 0.00001 -0.00003 -0.00050 -0.00050 -0.00044 0.00035 0.00073 0.00034 0.00072 0.00035 0.00073 0.00017 0.00015 0.00019 -0.00053 -0.00049 -0.00054 -0.00039 -0.00035 -0.00039 0.00006 0.00008 0.00008 -0.00006 -0.00004 -0.00004 -0.00006 -0.00007 -0.00005 0.00006 0.00005 0.00007 0.00025 0.00020 0.00022 -0.00017 -0.00021 -0.00020 -0.00063 -0.00058 -0.00057 -0.00024 -0.00019 -0.00018 -0.00017 -0.00020 -0.00022 -0.00019 -0.00022 -0.00024 -0.00024 -0.00027 -0.00029 -0.00004 -0.00026 0.00003 0.00013 0.00016 -0.00001 0.00001 0.00004 0.00013 0.00018 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00007 -0.00002 -0.00003 0.00025 -0.00008 -0.00010 0.00008 -0.00011 0.00003 -0.00009 -0.00005 -0.00043 -0.00018 0.00011 0.00002 -0.00004 -0.00002 -0.00009 0.00002 -0.00012 -0.00008 -0.00006 0.00002 0.00013 0.00009 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00007 0.00004 0.00004 0.00005 -0.00005 -0.00015 0.00004 0.00004 0.00008 0.00004 -0.00096 -0.00089 -0.00088 0.00048 0.00189 0.00038 0.00179 0.00058 0.00199 -0.00021 -0.00028 -0.00026 -0.00114 -0.00121 -0.00121 -0.00096 -0.00102 -0.00103 0.00011 0.00011 0.00015 -0.00001 -0.00001 0.00003 0.00039 0.00040 0.00042 0.00058 0.00059 0.00061 0.00061 0.00060 0.00060 -0.00081 -0.00082 -0.00083 -0.00185 -0.00178 -0.00176 -0.00050 -0.00043 -0.00041 -0.00073 -0.00058 -0.00081 -0.00065 -0.00050 -0.00072 -0.00069 -0.00054 -0.00076 3.30090 3.23519 2.98383 3.28387 2.82535 2.79516 2.79157 2.79097 2.79967 2.79732 2.90119 2.11379 2.08672 2.08354 2.09106 2.08621 2.11505 2.08791 2.08696 2.11682 2.08590 2.08520 2.09640 2.08886 2.08033 2.08932 2.09656 1.80596 1.96757 1.71437 1.96334 1.82315 2.14698 2.09968 1.97312 1.97967 1.95569 2.04667 2.09989 2.01735 1.92926 1.97165 1.90043 1.90923 1.88135 1.86884 1.84111 1.89812 1.90927 1.93099 1.96713 1.91483 1.91660 1.98068 1.91076 1.88769 1.88316 1.88224 1.91128 1.97226 1.93025 1.88563 1.87650 1.88493 1.92324 1.96101 1.89619 1.89626 1.88944 1.89625 1.92133 1.89177 1.95994 1.88903 1.90435 1.89595 0.76730 2.89586 -1.01888 -2.92048 0.74850 -1.06548 2.60350 1.19805 -1.41616 2.78740 -1.42397 0.66714 -2.66634 1.47104 -0.60277 1.36569 -0.78012 -2.85393 0.97294 -1.14198 3.03746 -3.04682 1.12144 -0.98231 -3.04216 1.13819 -0.97728 0.98101 -1.12183 3.04589 0.54286 -1.57439 2.61018 -3.10132 1.06462 -1.03400 -0.55994 -2.62301 1.56557 3.10063 1.03756 -1.05705 3.09171 1.04195 -1.10919 -1.00976 -3.05953 1.07252 1.01653 -1.03323 3.09881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.007620 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.018434e-08 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 1 1 1 1 3 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 8 7 9 10 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7468 1.7121 1.579 1.7377 1.495 1.4791 1.4772 1.4769 1.4815 1.4802 1.5353 1.1185 1.1042 1.1026 1.1065 1.104 1.1192 1.1049 1.1044 1.1202 1.1038 1.1034 1.1094 1.1054 1.1009 1.1056 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 9 1 1 11 5 5 5 8 8 13 3 3 3 7 7 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 1 1 1 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 9 10 10 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 103.4776 112.7342 98.2276 112.4766 104.463 123.0183 120.2983 113.0574 113.4245 112.0577 117.2685 120.3395 115.596 110.5324 112.9659 108.8891 109.3921 107.7983 107.0756 105.4945 108.7589 109.3961 110.6361 112.7013 109.7068 109.8118 113.4866 109.4779 108.1563 107.8962 107.8456 109.5089 113.0047 110.5967 108.0378 107.5128 107.9976 110.1958 112.3585 108.6482 108.6456 108.2544 108.6442 110.0869 108.3987 112.294 108.2308 109.1068 108.6277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 6 2 2 3 3 4 4 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 12 12 12 1 1 1 11 11 11 5 5 5 13 13 13 14 14 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 11 12 11 12 11 12 7 15 16 8 13 14 8 13 14 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 3 15 16 3 15 16 3 15 44.0178 165.9711 -58.3269 -167.3584 42.7774 -61.0688 149.0669 68.61 -81.2543 159.718 -81.571 38.2392 -152.7043 84.3536 -34.4666 78.3033 -44.6388 -163.459 55.7391 -65.4373 174.0249 -174.5695 64.254 -56.2837 -174.3248 65.1904 -56.018 56.1744 -64.3104 174.4812 31.0683 -90.2406 149.5181 -177.646 61.0451 -59.1962 -31.976 -150.1851 89.8015 177.6817 59.4726 -60.5408 177.1841 59.7328 -63.5059 -57.8181 -175.2694 61.4919 58.2823 -59.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.04856419999993 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576758 0.000000 1.623491 2.486934 0.000000 1.504992 2.503162 2.600809 0.000000 5.070186 5.183257 3.675415 6.258422 0.000000 1.660129 2.572573 2.673381 2.715802 5.477136 0.000000 3.930690 4.309874 2.388714 4.968178 1.455212 4.563889 0.000000 2.627002 2.915996 1.417423 3.895827 2.447793 3.197646 1.520403 0.000000 6.310615 6.507464 4.790823 7.360819 1.464926 6.797744 2.402507 3.754834 0.000000 5.333233 5.530797 4.159908 6.669765 1.465082 5.283644 2.402668 2.865589 2.402613 0.000000 2.666330 3.935348 3.290622 3.308240 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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 -76.52640 -24.29436 -18.80081 -18.73019 -14.03509 -13.99736 -9.95691 -9.94167 -9.93902 -9.92306 -9.91288 -9.91093 -6.50450 -4.72184 -4.71934 -4.71832 -1.15660 -1.00511 -0.92206 -0.87891 -0.85781 -0.70517 -0.67477 -0.64896 -0.64773 -0.60826 -0.54193 -0.53430 -0.50146 -0.49404 -0.45366 -0.44240 -0.43923 -0.42937 -0.42155 -0.41011 -0.40243 -0.39235 -0.37843 -0.37512 -0.36511 -0.35208 -0.34808 -0.34594 -0.33076 -0.32857 -0.32350 -0.29646 -0.27679 -0.25781 -0.25166 -0.21735 -0.17169 -0.00691 0.01271 0.06108 0.07152 0.07862 0.08586 0.10112 0.10283 0.10568 0.10925 0.11854 0.12402 0.14269 0.14936 0.15163 0.15274 0.16472 0.17034 0.17306 0.17859 0.18583 0.19228 0.19404 0.19970 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3.761135 3.360367 6.025569 4.909315 1.103441 3.446209 3.100938 4.349731 4.379968 3.125820 6.384581 5.979238 6.918372 5.985682 4.723008 4.446596 0.000000 3.277100 4.644906 4.021508 3.683526 6.586515 2.162343 5.474542 4.798874 7.772743 6.438549 1.109361 2.824003 4.886767 6.059956 5.689219 4.385164 8.137751 7.755037 8.623512 7.461435 6.267634 5.795029 1.797497 0.000000 3.632256 4.651891 3.939708 4.651655 5.515419 2.112777 4.716074 4.129828 6.777555 5.052532 1.105386 2.751280 4.146599 5.559279 5.066798 3.409937 7.335083 6.794390 7.485518 5.992975 4.872592 4.315756 1.789857 1.799060 0.000000 2.858885 2.388291 4.199317 3.818124 6.647175 2.126520 5.888524 4.468198 8.084684 6.581583 3.443238 1.100857 6.013098 6.519385 4.685676 3.855287 8.340803 8.575297 8.689280 7.333997 7.022756 5.624010 4.250254 3.828113 3.735893 0.000000 3.661589 3.757327 4.645416 4.769372 6.498983 2.108660 5.865626 4.708428 7.946417 6.074588 2.749282 1.105637 5.740218 6.699449 5.221284 3.823097 8.417873 8.281150 8.508141 6.821098 6.305900 5.062260 3.735524 3.171122 2.530632 1.787701 0.000000 3.318723 3.695199 4.761421 3.846624 7.484218 2.160504 6.554597 5.341427 8.876517 7.320249 2.819024 1.109449 6.376839 7.187509 5.843705 4.738562 9.190188 9.166740 9.583407 8.185609 7.505555 6.407737 3.827202 2.685568 3.163822 1.800647 1.799149 0.000000 1.3257662 0.3631871 0.3332539 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5390 LenP2D= 17370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.939096526182 -937.738975011205 0.200121514977 -938.166809304645 -0.427834293441 -938.343742997026 -0.176933692381 -938.390712648898 -0.046969651872 -938.391977447917 -0.001264799019 -938.392785746451 -0.000808298535 -938.392894545735 -0.000108799284 -938.392905102863 -0.000010557128 -938.392925072354 -0.000019969490 -938.392923481625 0.000001590729 -938.392925492149 -0.000002010525 -938.392925490005 0.000000002144 -938.392925515633 -0.000000025628 -938.392925516181 -0.000000000548 -938.392925516241 -0.000000000060 -938.392925516252 -0.000000000011 -938.392925516 17 9.359303497546e+02 -4.070870388632e+03 1.266086958160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39997547e-01 -2.21823747e+00 8.64267609e-03 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 15 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004085219 -0.009054354 0.054127679 -0.007006170 0.015336267 -0.099659608 -0.017658673 0.015959353 0.033818833 0.048927151 0.047060012 0.042557436 -0.005688360 -0.002406575 -0.008156695 0.005493199 -0.047686740 -0.008738653 0.008219171 0.010596779 -0.002959108 -0.020616605 -0.012133098 -0.013347428 -0.004258975 0.006943450 -0.007529787 -0.006303691 -0.005458280 -0.013688201 -0.012578930 0.001072519 0.014373796 0.003752971 0.003396712 -0.019463778 0.002638235 -0.006626625 0.013417963 -0.001437820 0.005079531 -0.001752051 -0.005270512 0.001138820 -0.007751946 -0.002988945 -0.010138474 -0.003047126 0.001073517 0.006025912 0.001036644 -0.002916929 -0.004570394 0.013892691 -0.003102166 -0.003560945 -0.003343988 -0.005961857 0.000003899 -0.000759867 0.003281794 -0.007332900 0.012629820 0.006177354 -0.000442977 -0.001780617 -0.004502874 0.001333468 0.005154053 0.008332851 0.001133772 0.005857296 0.000335800 -0.003959926 -0.004901119 0.000489532 0.001973315 -0.005673439 -0.002740613 -0.004875715 0.002692132 0.010226325 0.001193196 0.002995067 0.099659608 0.018061003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.435850577279 -938.435861133575 -0.000010556296 -938.435860322595 0.000000810980 -938.435861245786 -0.000000923191 -938.435861286635 -0.000000040849 -938.435861290091 -0.000000003455 -938.435861291020 -0.000000000930 -938.435861291036 -0.000000000015 -938.435861291023 0.000000000012 -938.435861291 9 9.344840057890e+02 -4.012072921847e+03 1.237947835894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -76.524951 -24.269369 -18.805080 -18.757523 -14.039701 -14.000827 -9.960746 -9.945840 -9.940739 -9.931124 -9.920033 -9.917772 -6.494035 -4.711717 -4.709764 -4.709012 -1.078489 -0.962534 -0.897916 -0.857539 -0.845294 -0.695850 -0.670640 -0.645096 -0.634198 -0.595802 -0.531325 -0.529662 -0.478724 -0.466127 -0.444143 -0.431012 -0.428336 -0.419969 -0.411358 -0.399404 -0.382483 -0.374180 -0.371700 -0.361321 -0.358285 -0.352567 -0.342624 -0.337169 -0.332219 -0.330756 -0.321658 -0.298473 -0.275159 -0.259296 -0.254139 -0.214126 -0.170783 -0.066332 -0.023048 0.026923 0.054178 0.066796 0.073663 0.087859 0.094246 0.096881 0.100145 0.103739 0.109085 0.125183 0.136813 0.147147 0.153954 0.157466 0.160301 0.166876 0.175179 0.178429 0.183900 0.184276 0.195111 0.208624 0.211799 0.220055 0.222012 0.243165 0.247581 0.256544 0.264292 0.292466 0.303638 0.321961 0.327184 0.333722 0.339637 0.348264 0.357997 0.372845 0.382362 0.387999 0.416053 0.444146 0.451134 0.464422 0.506664 0.543201 0.578324 0.597625 0.624666 0.660707 0.671427 0.695871 0.726781 0.740856 0.788761 0.792818 0.813427 0.844167 0.860003 0.870028 0.897308 0.902788 0.919957 0.931368 0.945598 0.981824 1.003330 1.017502 1.023211 1.031106 1.049931 1.060597 1.076743 1.088622 1.098694 1.110780 1.116871 1.127744 1.162672 1.198206 1.209661 1.252027 1.296324 1.344045 1.443133 1.528194 1.552871 1.883899 4.618494 4.646408 4.704430 6.211517 22.478100 22.495771 22.541732 22.556557 22.583552 22.621199 31.442802 31.504888 41.462329 41.489153 52.924137 166.565262 106.133415 37.169938 29.117632 29.118441 22.048981 22.050511 15.958837 15.958435 15.958504 15.957836 15.957819 15.957991 15.609477 14.676071 14.675051 14.676125 3.697730 2.637989 2.755673 2.006866 1.768358 1.654070 1.456356 1.418854 1.878889 1.619781 1.870214 1.642073 1.612760 1.963410 1.102938 1.421666 1.182089 1.373435 1.326734 1.138784 2.217223 1.497828 1.071925 1.922889 1.389781 1.126051 2.244751 2.248861 1.392737 1.885709 1.453185 2.163461 2.125850 2.257627 2.167366 1.848485 1.674542 3.564031 2.736000 2.452181 1.675694 1.391080 1.650465 1.413955 1.402428 1.394508 1.324959 1.262868 1.254484 1.469495 1.291251 1.350980 1.131756 1.301231 1.268404 1.217814 1.289682 1.225937 1.274190 1.432271 1.423997 1.544285 1.446917 1.234953 1.390837 1.612595 1.252089 1.714911 1.298331 1.266471 1.112984 1.441071 1.938971 2.000145 1.910481 2.041308 2.297751 2.320000 2.048753 2.454492 1.865603 2.376660 2.287870 2.683487 2.419003 2.230187 2.602552 2.479918 2.258610 2.418410 2.465893 2.526290 2.793578 2.491076 2.608402 2.628297 2.522549 3.060123 3.020709 2.937033 3.018230 3.125287 3.253063 3.084510 2.940810 2.885207 2.809801 2.694660 2.728078 2.670632 3.136258 2.595334 2.593461 2.638048 2.692875 2.668059 2.742731 2.733626 2.709618 2.631483 2.628938 2.635664 3.837658 3.286710 4.119995 4.971877 4.741745 6.078778 11.450671 11.468142 11.526869 25.429111 57.398533 57.390097 57.391578 57.395836 57.396721 57.386728 80.074107 80.072644 105.849716 105.848038 135.444786 431.424657 9.344840057890D+02 PT1770.300S 2017-07-15T10:37:53.000+02:00 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 P F O O N N C C C C C C H H H H H H H H H H H H H H H H 1.452493 -0.373202 -0.508308 -0.588721 -0.053809 -0.495398 -0.369781 -0.312477 -0.628900 -0.654917 -0.594872 -0.589574 0.189581 0.247533 0.247359 0.242645 0.233693 0.193876 0.231106 0.227592 0.195820 0.238030 0.246434 0.250729 0.237618 0.256551 0.235166 0.243732 0.00000 -14.00083 -9.96075 -9.94584 -9.94074 -9.93112 -9.92003 -9.91777 -6.49404 -4.71172 -4.70976 -4.70901 -1.07849 -0.96253 -0.89792 -0.85754 -0.84529 -0.69585 -0.67064 -0.64510 -0.63420 -0.59580 -0.53132 -0.52966 -0.47872 -0.46613 -0.44414 -0.43101 -0.42834 -0.41997 -0.41136 -0.39940 -0.38248 -0.37418 -0.37170 -0.36132 -0.35828 -0.35257 -0.34262 -0.33717 -0.33222 -0.33076 -0.32166 -0.29847 -0.27516 -0.25930 -0.25414 -0.21413 -0.17078 -0.06633 -0.02305 0.02692 0.05418 0.06680 0.07366 0.08786 0.09425 0.09688 0.10015 0.10374 0.10908 0.12518 0.13681 0.14715 0.15395 0.15747 0.16030 0.16688 0.17518 0.17843 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74227 1.22728 0.95440 1.02674 1.05139 0.20817 1.83001 1.83169 1.82669 0.16506 0.16499 0.16567 0.56326 0.58424 0.51882 0.24294 0.22632 0.24539 1.13105 0.86136 1.01720 0.95826 1.37761 1.38168 1.13424 0.54052 0.53709 0.46014 1.13245 0.85935 0.93786 0.96727 0.95934 1.25679 1.18019 0.27940 0.47832 0.47427 1.13276 0.85897 0.97418 0.99792 1.10554 1.09473 1.10177 0.43363 0.41358 0.45106 1.15937 0.83101 0.83019 0.71801 0.89116 0.93771 1.18653 0.06816 0.08272 0.38970 1.15928 0.83117 0.80757 0.78716 1.14398 0.91356 0.98919 0.40720 0.23291 0.24247 1.17434 0.81419 0.73423 0.62158 0.82340 0.93338 0.87513 0.03660 0.19619 0.13905 1.17448 0.81409 0.75376 0.61532 0.76869 0.92013 0.87381 0.03626 0.18547 0.11892 1.17431 0.81435 0.73499 0.68398 0.82000 0.93308 0.91835 0.11375 0.21638 0.20284 1.17430 0.81435 0.73435 0.68835 0.94884 0.79097 0.93437 0.22595 0.08613 0.21556 1.17429 0.81441 0.73466 0.68342 0.95541 0.90602 0.81105 0.21364 0.17233 0.09958 1.17429 0.81442 0.73493 0.68613 0.86458 0.92026 0.88843 0.13568 0.18232 0.16121 0.51023 0.29828 0.51348 0.25103 0.51243 0.23411 0.51394 0.26122 0.51352 0.25442 0.50926 0.29892 0.51288 0.26305 0.51281 0.25803 0.50824 0.30107 0.51534 0.26568 0.50988 0.24471 0.50982 0.25034 0.51011 0.25595 0.50854 0.23015 0.51016 0.25913 0.51039 0.25864 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 P F O O N N C C C C C C H H H H H H H H H H H H H H H H 1.424679 -0.399149 -0.525237 -0.564164 -0.094555 -0.514496 -0.348082 -0.260949 -0.612051 -0.613165 -0.564802 -0.562258 0.191490 0.235489 0.253463 0.224840 0.232058 0.191820 0.224069 0.229156 0.190683 0.218985 0.245407 0.239840 0.233935 0.261313 0.230706 0.230974 0.00000 -9.90984024e-01 -2.24109858e+00 1.86702781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5188 -5.6963 0.4746 6.2464 -77.9173 -85.3785 -84.4662 -13.6052 -3.5673 -2.1546 4.6700 -2.7912 -1.8789 -13.6052 -3.5673 -2.1546 -68.3207 -30.0003 2.1383 -32.4465 -46.7624 -6.1769 -11.6982 -13.6329 -8.7683 -8.6888 -3246.6137 -781.4313 -398.0190 -208.1311 -11.7061 -158.6425 -11.7607 37.5662 0.4962 -721.8383 -643.6901 -198.8996 -3.9499 -0.8106 -51.3247 0 -938.4358613 4.984E-9 1.295E-5 3.4720603,-2.0751682,-1.3968922,-10.1150972,-2.6522372,-1.6019243 C01 [X(C6H16F1N2O2P1)] -0.990984 -2.2410986 0.1867028 @ -0.000056032 0.000020321 -0.000040728 -0.000010369 -0.000018827 0.000012406 0.000039067 -0.000034664 0.000013504 0.000026989 0.000036912 0.000000465 0.000007677 0.000005656 -0.000002534 -0.000004024 -0.000031320 -0.000001727 -0.000001655 -0.000001382 -0.000006237 -0.000008479 0.000018153 -0.000018025 -0.000005157 -0.000000138 0.000004271 -0.000001178 -0.000006437 0.000001171 -0.000008785 0.000005996 -0.000000072 0.000016408 0.000009118 0.000008975 0.000002558 0.000004088 0.000001836 0.000003046 0.000004080 -0.000008049 -0.000001808 -0.000005901 -0.000004244 0.000000391 -0.000002375 0.000001893 -0.000000214 -0.000002676 -0.000002479 0.000001549 0.000000781 0.000003140 -0.000000103 -0.000003617 0.000003858 0.000000860 -0.000004418 0.000007460 -0.000000115 0.000002101 0.000009854 -0.000000490 -0.000002994 0.000009001 0.000003063 0.000007345 -0.000001042 0.000001802 0.000004971 -0.000000464 0.000000277 0.000003751 0.000005703 -0.000003786 -0.000005928 -0.000002769 -0.000000157 -0.000002555 0.000006343 -0.000001334 -0.000000039 -0.000001511 182.04856419999993 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000132333 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H16FN2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.04856419999993 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30425.inp" -scrdir="/scratch/" chk=000132333-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 000132333 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 31 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000042 0.109105 0.032509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.2051885927 160 364 160 53 53 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 28 28 28 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 0 182.04856419999993 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746782 0.000000 1.712128 2.716007 0.000000 1.578961 2.770583 2.737069 0.000000 5.224890 5.490317 3.741672 6.475241 0.000000 1.737680 2.634298 2.727090 2.915956 5.406747 0.000000 4.017968 4.609770 2.412159 5.133106 1.479137 4.402923 0.000000 2.783739 3.107251 1.495026 4.107831 2.477472 3.260162 1.535273 0.000000 6.443027 6.779602 4.827796 7.539159 1.477230 6.760316 2.466090 3.758713 0.000000 5.677684 5.941944 4.446010 7.069207 1.476897 5.394219 2.471022 3.146153 2.449914 0.000000 2.751927 4.034240 3.234018 3.598979 5.534150 1.481451 4.492875 3.794905 6.771120 5.365086 0.000000 2.794442 2.976683 4.061910 3.750255 6.511988 1.480182 5.682812 4.418125 7.936092 6.333804 2.506059 0.000000 4.116140 5.051354 2.624404 5.142899 2.174877 4.246890 1.118545 2.179124 2.975466 2.678523 3.969472 5.604561 0.000000 4.305861 4.925773 2.598302 5.160019 2.112989 5.043128 1.104238 2.147744 2.535853 3.393689 5.173381 6.377526 1.787692 0.000000 3.191414 2.958790 2.123897 4.440876 2.740268 3.922436 2.183086 1.102566 3.911781 3.594811 4.714288 4.884975 3.100955 2.484338 0.000000 2.878112 3.082767 2.135024 4.393626 2.802688 2.750979 2.211959 1.106544 4.244507 2.925452 3.306898 3.734050 2.563857 3.095391 1.806351 0.000000 6.462722 6.758442 4.800531 7.410314 2.122838 7.054425 2.692174 3.899426 1.103973 3.401758 7.174257 8.273874 3.364712 2.305249 3.866855 4.616698 0.000000 6.822537 7.400728 5.185672 7.836197 2.180068 7.043332 2.829739 4.304176 1.119221 2.801192 6.818593 8.293026 2.925454 2.882645 4.678474 4.749323 1.800404 0.000000 7.294484 7.455379 5.745998 8.473320 2.119296 7.522107 3.411384 4.533458 1.104873 2.671533 7.585321 8.592748 3.950078 3.571830 4.551938 4.881690 1.785817 1.797586 0.000000 6.638690 6.715090 5.434107 8.064487 2.119018 6.341940 3.414749 4.048123 2.670875 1.104368 6.380911 7.162886 3.734062 4.215486 4.287530 3.809652 3.659515 3.118149 2.414430 0.000000 6.025857 6.560023 4.790613 7.334455 2.174647 5.599003 2.827408 3.721204 2.794951 1.120169 5.265535 6.607276 2.583178 3.719994 4.386558 3.486140 3.816209 2.683978 3.116008 1.800143 0.000000 5.088327 5.237012 4.129457 6.575412 2.132281 4.604574 2.712995 2.827389 3.408003 1.103817 4.700284 5.393264 2.912451 3.766470 3.308849 2.249215 4.234713 3.827109 3.662997 1.780925 1.799241 0.000000 2.790291 4.276669 2.720393 3.564687 4.920622 2.130955 3.761136 3.360367 6.025569 4.909316 1.103440 3.446209 3.100938 4.349731 4.379968 3.125821 6.384581 5.979238 6.918373 5.985682 4.723008 4.446597 0.000000 3.277099 4.644906 4.021507 3.683526 6.586515 2.162343 5.474542 4.798873 7.772742 6.438549 1.109361 2.824002 4.886767 6.059955 5.689219 4.385165 8.137751 7.755037 8.623512 7.461434 6.267634 5.795028 1.797496 0.000000 3.632256 4.651891 3.939708 4.651656 5.515419 2.112777 4.716075 4.129829 6.777556 5.052533 1.105386 2.751280 4.146600 5.559279 5.066799 3.409938 7.335083 6.794391 7.485518 5.992976 4.872592 4.315757 1.789857 1.799060 0.000000 2.858886 2.388291 4.199317 3.818124 6.647175 2.126520 5.888524 4.468198 8.084684 6.581584 3.443237 1.100857 6.013098 6.519384 4.685676 3.855288 8.340803 8.575296 8.689281 7.333997 7.022756 5.624010 4.250253 3.828112 3.735893 0.000000 3.661590 3.757328 4.645416 4.769373 6.498983 2.108660 5.865626 4.708428 7.946417 6.074588 2.749282 1.105637 5.740218 6.699448 5.221284 3.823098 8.417873 8.281150 8.508141 6.821098 6.305900 5.062260 3.735524 3.171122 2.530632 1.787701 0.000000 3.318724 3.695199 4.761422 3.846624 7.484219 2.160504 6.554598 5.341427 8.876517 7.320250 2.819025 1.109449 6.376840 7.187509 5.843706 4.738563 9.190188 9.166740 9.583407 8.185610 7.505555 6.407738 3.827202 2.685568 3.163822 1.800647 1.799150 0.000000 C6H16FN2O2P 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 0 182.04856419999993 AuxInfo=1/0/N:9,10,11,12,7,8,2,5,6,4,3,1/E:(1,2)(3,4)/CRV:10.1,12.4/rA:28P4FOO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3257661 0.3631871 0.3332539 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= 5886 NPrTT= 28740 LenC2= 5390 LenP2D= 17370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.980181887668 -938.065270732215 -0.085088844547 -937.918487347778 0.146783384437 -937.765891972134 0.152595375644 -938.428908505429 -0.663016533295 -938.429881256206 -0.000972750777 -938.435260787142 -0.005379530936 -938.435604466396 -0.000343679254 -938.435681920622 -0.000077454226 -938.435689052636 -0.000007132014 -938.435814840753 -0.000125788117 -938.435811194232 0.000003646521 -938.435815277991 -0.000004083759 -938.435815356593 -0.000000078601 -938.435815384155 -0.000000027563 -938.435815386626 -0.000000002470 -938.435815386877 -0.000000000251 -938.435815386890 -0.000000000013 -938.435815387 18 9.344841840016e+02 -4.012073198163e+03 1.237948010182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048474. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.52D-15 1.15D-09 XBig12= 1.33D+02 3.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.52D-15 1.15D-09 XBig12= 4.10D+01 2.08D+00. 84 vectors produced by pass 2 Test12= 6.52D-15 1.15D-09 XBig12= 1.41D-01 5.46D-02. 84 vectors produced by pass 3 Test12= 6.52D-15 1.15D-09 XBig12= 4.12D-05 6.70D-04. 41 vectors produced by pass 4 Test12= 6.52D-15 1.15D-09 XBig12= 2.00D-09 6.39D-06. 6 vectors produced by pass 5 Test12= 6.52D-15 1.15D-09 XBig12= 1.51D-13 6.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.110 -0.920 105.601 -2.319 3.267 92.082 191.326 -13.946 177.148 -12.073 14.916 165.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.500S 2017-07-15T10:42:23.000+02:00 -76.52494 -24.26936 -18.80507 -18.75751 -14.03971 -14.00082 -9.96075 -9.94584 -9.94074 -9.93112 -9.92003 -9.91777 -6.49403 -4.71171 -4.70976 -4.70901 -1.07849 -0.96253 -0.89791 -0.85754 -0.84529 -0.69585 -0.67064 -0.64510 -0.63420 -0.59580 -0.53132 -0.52966 -0.47872 -0.46613 -0.44414 -0.43101 -0.42834 -0.41997 -0.41136 -0.39940 -0.38248 -0.37418 -0.37170 -0.36132 -0.35829 -0.35257 -0.34262 -0.33717 -0.33222 -0.33075 -0.32166 -0.29847 -0.27515 -0.25929 -0.25414 -0.21413 -0.17078 -0.06633 -0.02305 0.02692 0.05417 0.06681 0.07366 0.08786 0.09425 0.09688 0.10014 0.10374 0.10908 0.12519 0.13681 0.14714 0.15396 0.15746 0.16030 0.16686 0.17518 0.17843 0.18390 0.18428 0.19511 0.20862 0.21179 0.22005 0.22202 0.24317 0.24758 0.25653 0.26428 0.29246 0.30362 0.32196 0.32718 0.33372 0.33963 0.34826 0.35801 0.37284 0.38235 0.38800 0.41606 0.44418 0.45115 0.46443 0.50668 0.54324 0.57832 0.59760 0.62468 0.66072 0.67144 0.69587 0.72678 0.74087 0.78876 0.79281 0.81343 0.84417 0.86001 0.87003 0.89731 0.90279 0.91995 0.93137 0.94559 0.98182 1.00333 1.01750 1.02321 1.03111 1.04993 1.06060 1.07673 1.08862 1.09869 1.11078 1.11687 1.12774 1.16267 1.19821 1.20966 1.25202 1.29631 1.34405 1.44316 1.52822 1.55287 1.88393 4.61850 4.64640 4.70443 6.21153 22.47810 22.49578 22.54173 22.55656 22.58355 22.62120 31.44279 31.50490 41.46234 41.48916 52.92414 166.56527 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 P F O O N N C C C C C C H H H H H H H H H H H H H H H H 1.424913 -0.399182 -0.525278 -0.564177 -0.094492 -0.514643 -0.348104 -0.260974 -0.612048 -0.613199 -0.564600 -0.562329 0.191476 0.235518 0.253458 0.224844 0.232056 0.191813 0.224062 0.229160 0.190679 0.218995 0.245370 0.239800 0.233893 0.261323 0.230686 0.230980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P F O O N N C C C C C C 1.424913 -0.399182 -0.525278 -0.564177 -0.094492 -0.514643 0.078890 0.217328 0.035883 0.025634 0.154462 0.160660 0.00000 -1.17783604e+00 2.15360285e+00 -1.20656726e-01 1.33109695e+02 -9.19842579e-01 1.05601415e+02 -2.31940531e+00 3.26727312e+00 9.20815996e+01 -22.3190 -12.1777 -1.4599 -0.0012 -0.0007 0.0008 7.3971 23.7304 38.4315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8886 23.6125 38.3787 55.0270 82.4438 97.8574 137.4995 167.7707 174.4678 194.1026 202.1248 212.0870 222.8788 231.3403 274.4502 282.8045 317.3118 344.2917 380.9202 387.9377 397.4124 451.3076 456.2814 585.6287 682.8504 727.3454 803.6342 828.6280 936.6796 955.7302 1032.5144 1035.5701 1058.9555 1062.9468 1072.8322 1084.4060 1091.3095 1091.8136 1131.6720 1136.2793 1166.6017 1186.0875 1240.1829 1264.4851 1267.9886 1287.5859 1326.2595 1380.3170 1420.0949 1425.9628 1443.6286 1444.9537 1461.1257 1463.3305 1467.1993 1471.7930 1475.7611 1477.8588 1479.3506 1482.1460 1485.4962 1494.6456 2852.9370 2862.0298 2879.6451 2954.2284 2957.8377 3002.9994 3023.5141 3028.5579 3041.3362 3044.6439 3053.4610 3080.9580 3085.3214 3091.2113 3094.5171 3115.8321 2.6769 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