Gaussian 09 GINC-KIMIK2021 CBGUSER 000230483 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.1003609999999 0 1 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30920.inp" -scrdir="/scratch/" chk=000230483.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 000230483 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 31 16 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 30.9737634 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 4 5 8 26 6 7 9 17 10 18 12 13 11 19 11 20 23 14 21 15 22 16 24 16 25 27 1.679 1.656 1.4781 1.8155 1.3892 0.9947 1.3954 1.3947 1.3997 1.0955 1.4001 1.0944 1.4007 1.4037 1.3995 1.0887 1.3992 1.0885 1.0906 1.3974 1.0943 1.3952 1.087 1.3991 1.0903 1.4003 1.0896 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 9 5 5 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 26 6 7 7 9 17 17 10 18 18 12 13 13 11 19 19 11 20 20 10 23 23 14 21 21 15 22 22 16 24 24 16 25 25 15 27 27 94.9994 114.2904 106.307 116.4204 102.6575 118.9529 117.8803 115.8538 118.2491 120.0467 121.7033 118.9849 121.6597 119.3551 119.0011 121.5118 119.4861 122.9346 114.5053 122.4163 119.9376 120.0024 120.0599 119.9249 120.019 120.056 120.4468 119.7672 119.786 117.9762 121.5209 120.5028 118.3236 119.8176 121.8548 120.7284 119.3396 119.9317 120.3802 119.678 119.9418 120.1736 119.9373 119.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 2 2 13 13 2 2 12 12 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 26 26 26 6 7 6 7 6 7 12 13 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 14 21 14 21 15 22 15 22 10 23 10 23 9 23 9 23 16 24 16 24 16 25 16 25 15 27 15 27 14 27 14 27 175.6194 53.6467 -79.6206 -73.4223 46.8796 178.6075 120.9154 -59.4223 -139.9495 39.7127 -9.7524 169.9098 -52.2466 132.0209 -179.8956 0.3044 0.448 -179.3519 -179.9872 -0.3492 -0.3369 179.301 -0.2485 179.8787 179.5561 -0.3167 0.0266 179.9254 -179.6189 0.28 -175.7273 4.1406 -0.3278 179.5401 175.7565 -3.5354 -0.0008 -179.2926 -0.0518 -179.9548 179.821 -0.0821 0.1643 -179.9327 -179.7346 0.1684 0.3008 -179.9286 -179.5686 0.2021 0.3615 -179.7231 179.6381 -0.4464 0.0485 179.876 -179.7208 0.1067 -0.3891 179.7833 179.6957 -0.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6862 LenP2D= 22475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.90D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00907 0.01316 0.01695 0.01977 0.02064 0.02088 0.02093 0.02094 0.02095 0.02095 0.02096 0.02098 0.02105 0.02109 0.02114 0.02119 0.02124 0.02125 0.02156 0.02195 0.02388 0.08417 0.11468 0.14629 0.15294 0.15865 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16016 0.16032 0.16173 0.18764 0.20606 0.21953 0.22000 0.22004 0.22061 0.23457 0.23657 0.23724 0.24971 0.25120 0.26558 0.34180 0.34308 0.34355 0.34652 0.34765 0.34828 0.34901 0.34978 0.35034 0.35159 0.35988 0.40750 0.41697 0.41797 0.42007 0.42326 0.44849 0.45535 0.45708 0.45749 0.46217 0.46396 0.46484 0.47398 0.48628 0.54151 0.57800 RFO step: Lambda=-7.69007795D-08. 1 2 3 0.00200186 0.00000151 0.00000000 0.00000058 0.00000009 0.00000009 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 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 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 3.34074 3.25010 3.00790 3.47243 2.69283 1.87208 2.67213 2.67224 2.66904 2.07017 2.66744 2.06789 2.67388 2.66963 2.67259 2.06911 2.67498 2.06923 2.07044 2.67170 2.06800 2.66835 2.06779 2.67193 2.07068 2.67415 2.07048 2.06970 1.66416 2.00217 1.88942 2.06716 1.77436 2.02221 2.16514 1.99633 2.05520 2.10774 2.12020 2.07750 2.09150 2.11415 2.07646 2.09769 2.10895 2.14515 2.01775 2.11919 2.09558 2.09016 2.09745 2.09678 2.09023 2.09618 2.09984 2.09166 2.09169 2.06902 2.09764 2.11653 2.08008 2.07943 2.12367 2.10985 2.07828 2.09503 2.10056 2.08486 2.09775 2.08759 2.09816 2.09744 2.92577 0.74889 -1.53942 -1.01037 1.11702 -2.92870 2.11756 -1.01429 -2.42570 0.72563 -0.15978 2.99156 -0.66000 2.53111 -3.12812 0.02218 0.00366 -3.12923 3.12993 -0.02541 -0.00155 3.12629 -0.00152 -3.14049 3.13125 -0.00772 -0.00268 3.13712 -3.13043 0.00937 -3.09709 0.04495 -0.00783 3.13421 3.08995 -0.04696 -0.00293 -3.13983 -0.00265 -3.14108 3.13630 -0.00213 0.00479 -3.13997 -3.13500 0.00342 0.01150 -3.13912 -3.13055 0.00201 0.01023 -3.13666 -3.13618 0.00012 -0.00442 3.13437 -3.13689 0.00189 -0.00664 3.13776 3.14029 0.00150 -0.00006 -0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00014 0.00044 -0.00008 -0.00016 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00008 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00008 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00017 0.00023 -0.00003 0.00008 -0.00008 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00007 0.00009 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00010 0.00005 -0.00002 0.00010 -0.00008 -0.00003 0.00006 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00090 0.00110 0.00114 0.00092 0.00088 0.00092 -0.00038 -0.00032 -0.00031 -0.00025 -0.00037 -0.00031 -0.00016 -0.00015 0.00012 0.00020 0.00005 0.00013 -0.00007 -0.00010 0.00000 -0.00004 -0.00006 0.00002 -0.00014 -0.00006 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00009 0.00000 0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00007 -0.00005 0.00005 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00016 -0.00007 -0.00013 -0.00001 0.00007 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00016 0.00023 -0.00005 0.00009 -0.00005 -0.00019 -0.00008 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00004 0.00135 0.00149 0.00148 0.00096 0.00073 0.00071 -0.00028 -0.00040 -0.00021 -0.00033 -0.00022 -0.00035 -0.00058 -0.00057 -0.00009 -0.00014 0.00004 -0.00001 0.00001 0.00011 -0.00012 -0.00001 0.00005 -0.00012 0.00010 -0.00007 0.00011 0.00006 0.00000 -0.00005 0.00004 -0.00022 0.00003 -0.00023 0.00009 0.00000 0.00010 0.00001 -0.00006 -0.00008 0.00011 0.00009 -0.00002 0.00000 0.00003 0.00005 -0.00008 -0.00015 0.00019 0.00012 -0.00018 -0.00003 -0.00009 0.00006 0.00000 -0.00006 0.00007 0.00001 0.00014 0.00019 -0.00002 0.00004 -0.00052 -0.00021 0.00031 -0.00010 -0.00010 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00013 0.00020 -0.00022 0.00032 -0.00007 -0.00011 -0.00016 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00005 -0.00012 0.00013 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00006 -0.00001 0.00010 -0.00009 -0.00001 0.00006 -0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00226 0.00259 0.00262 0.00188 0.00161 0.00163 -0.00066 -0.00072 -0.00052 -0.00058 -0.00060 -0.00066 -0.00074 -0.00071 0.00003 0.00006 0.00009 0.00012 -0.00006 0.00001 -0.00012 -0.00005 -0.00001 -0.00010 -0.00004 -0.00013 0.00006 0.00002 -0.00001 -0.00005 0.00005 -0.00014 0.00003 -0.00016 0.00004 -0.00002 0.00007 0.00001 -0.00005 -0.00006 0.00005 0.00004 0.00002 0.00003 0.00006 0.00007 -0.00005 -0.00013 0.00014 0.00007 -0.00015 -0.00003 -0.00009 0.00003 -0.00002 -0.00004 0.00005 0.00004 0.00013 0.00014 0.00000 0.00002 3.34022 3.24989 3.00821 3.47233 2.69274 1.87210 2.67211 2.67223 2.66903 2.07017 2.66744 2.06789 2.67392 2.66958 2.67257 2.06910 2.67497 2.06921 2.07043 2.67162 2.06803 2.66839 2.06778 2.67197 2.07067 2.67408 2.07047 2.06969 1.66413 2.00204 1.88961 2.06694 1.77468 2.02214 2.16502 1.99617 2.05523 2.10771 2.12020 2.07750 2.09151 2.11414 2.07647 2.09774 2.10890 2.14504 2.01788 2.11918 2.09557 2.09018 2.09743 2.09676 2.09026 2.09616 2.09985 2.09165 2.09168 2.06904 2.09756 2.11659 2.08007 2.07953 2.12358 2.10984 2.07834 2.09498 2.10057 2.08483 2.09778 2.08759 2.09812 2.09747 2.92802 0.75148 -1.53680 -1.00848 1.11862 -2.92707 2.11690 -1.01501 -2.42622 0.72506 -0.16037 2.99090 -0.66074 2.53040 -3.12809 0.02224 0.00375 -3.12911 3.12988 -0.02540 -0.00167 3.12624 -0.00153 -3.14059 3.13121 -0.00785 -0.00263 3.13714 -3.13044 0.00932 -3.09704 0.04481 -0.00780 3.13405 3.08999 -0.04697 -0.00286 -3.13982 -0.00270 -3.14114 3.13635 -0.00209 0.00482 -3.13993 -3.13494 0.00349 0.01145 -3.13925 -3.13041 0.00208 0.01008 -3.13669 -3.13627 0.00016 -0.00444 3.13433 -3.13684 0.00193 -0.00651 3.13790 3.14029 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.006014 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.945065e-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 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 4 5 8 26 6 7 9 17 10 18 12 13 11 19 11 20 23 14 21 15 22 16 24 16 25 27 1.7678 1.7199 1.5917 1.8375 1.425 0.9907 1.414 1.4141 1.4124 1.0955 1.4115 1.0943 1.415 1.4127 1.4143 1.0949 1.4155 1.095 1.0956 1.4138 1.0943 1.412 1.0942 1.4139 1.0958 1.4151 1.0956 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 6 5 5 9 5 5 10 2 2 12 6 6 11 7 7 11 9 9 10 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 8 26 6 7 7 9 17 17 10 18 18 12 13 13 11 19 19 11 20 20 10 23 23 14 21 21 15 22 22 16 24 24 16 25 25 15 27 27 95.3491 114.7157 108.2555 118.4398 101.6635 115.8642 124.0532 114.3811 117.7543 120.7648 121.4785 119.0322 119.8342 121.1316 118.9722 120.1889 120.8341 122.9082 115.6085 121.4209 120.0678 119.7573 120.1748 120.1367 119.7611 120.1021 120.3118 119.8431 119.8449 118.546 120.1858 121.2682 119.1797 119.1425 121.6772 120.8853 119.0765 120.0361 120.3535 119.4537 120.1922 119.6099 120.2156 120.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 2 2 13 13 2 2 12 12 6 6 19 19 7 7 20 20 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 8 8 26 26 26 6 7 6 7 6 7 12 13 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 14 21 14 21 15 22 15 22 10 23 10 23 9 23 9 23 16 24 16 24 16 25 16 25 15 27 15 27 14 27 14 167.6342 42.9083 -88.2021 -57.8897 64.0003 -167.8024 121.3271 -58.1148 -138.9825 41.5757 -9.1545 171.4037 -37.8153 145.0219 -179.228 1.2707 0.2096 -179.2917 179.3319 -1.4561 -0.089 179.1231 -0.0874 -179.9367 179.4072 -0.4421 -0.1538 179.7436 -179.3606 0.5368 -177.4503 2.5754 -0.4486 179.5771 177.0409 -2.6904 -0.1679 -179.8992 -0.152 -179.9706 179.6966 -0.122 0.2747 -179.9068 -179.6224 0.1962 0.6588 -179.8586 -179.3672 0.1154 0.586 -179.7173 -179.6898 0.0069 -0.253 179.5862 -179.7306 0.1086 -0.3803 179.7805 179.9252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.1003609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679002 0.000000 1.655989 2.458851 0.000000 1.478148 2.654395 2.665620 0.000000 1.815512 2.797665 2.712186 2.842394 0.000000 2.764257 3.850969 3.901381 3.199331 1.395351 0.000000 2.788715 3.314645 3.056550 4.078496 1.394697 2.436720 0.000000 2.632595 1.389242 3.792719 3.160057 3.439441 4.136629 4.076356 0.000000 4.071268 5.010721 5.021925 4.596518 2.408133 1.399725 2.806842 5.222575 0.000000 4.088259 4.613716 4.399811 5.244929 2.408122 2.807062 1.400132 5.176652 2.429159 0.000000 4.589704 5.318463 5.219594 5.450434 2.774327 2.423433 2.423355 5.662633 1.399495 1.399178 0.000000 3.172992 2.451113 4.530864 3.025336 4.151357 4.504777 5.088043 1.400721 5.670858 6.144406 6.389472 0.000000 3.737724 2.349038 4.726342 4.489090 4.073468 4.770089 4.340835 1.403679 5.584133 5.225339 5.780342 2.457706 0.000000 4.508910 3.695530 5.902644 4.311686 5.237556 5.395048 6.116951 2.398123 6.395081 7.014640 7.132993 1.397358 2.809131 0.000000 4.919791 3.630795 6.052564 5.428858 5.180994 5.621142 5.522973 2.403215 6.325495 6.240810 6.605928 2.816907 1.395250 2.426430 0.000000 5.233619 4.154219 6.549332 5.358449 5.678591 5.895318 6.305646 2.769547 6.695756 7.060589 7.233413 2.430620 2.425626 1.399074 1.400281 0.000000 2.907167 4.087276 4.238758 2.800255 2.179887 1.095537 3.434859 4.211373 2.159373 3.902518 3.412163 4.228851 5.039157 5.067446 5.758097 5.769780 0.000000 2.945780 3.135967 2.731516 4.386007 2.176761 3.432862 1.094351 4.103549 3.901132 2.160172 3.411871 5.277276 4.290277 6.363318 5.585374 6.497109 4.347029 0.000000 4.924885 5.903841 5.969813 5.210431 3.397924 2.160638 3.895497 5.973885 1.088663 3.414487 2.161043 6.235377 6.343632 6.822206 6.926735 7.147823 2.481187 4.989769 0.000000 4.949626 5.298645 5.023004 6.202587 3.397727 3.895545 2.161043 5.902979 3.414353 1.088496 2.160579 6.986873 5.776388 7.829297 6.789927 7.746726 4.990973 2.483370 4.311476 0.000000 2.979082 2.739128 4.308492 2.357243 4.221812 4.498936 5.331062 2.182276 5.784919 6.452399 6.640208 1.094322 3.451425 2.168523 3.911210 3.423417 4.035764 5.555340 6.301988 7.363146 0.000000 3.942658 2.541678 4.632566 4.976271 4.060828 4.941019 3.970128 2.160888 5.620085 4.793703 5.552574 3.432411 1.087049 3.895850 2.174704 3.421925 5.421084 3.734321 6.479734 5.169232 4.336348 0.000000 5.680252 6.367091 6.267387 6.513377 3.864892 3.410399 3.410551 6.650407 2.159492 2.159408 1.090566 7.369269 6.650514 8.018737 7.378509 8.025885 4.308808 4.309283 2.486256 2.486103 7.656859 6.377667 0.000000 5.205996 4.593411 6.634018 4.721717 5.995051 5.989626 6.994651 3.389156 6.997814 7.874196 7.871340 2.152770 3.899424 1.090309 3.413507 2.160660 5.485962 7.304898 7.300073 8.742650 2.487063 4.986153 8.740017 0.000000 5.829504 4.500328 6.869590 6.451919 5.906935 6.348270 6.052974 3.395034 6.884539 6.616358 7.006534 3.906499 2.153941 3.412739 1.089620 2.161284 6.586358 6.069798 7.473004 7.030947 5.000790 2.508578 7.672883 4.311431 0.000000 2.273392 2.782901 0.994690 2.912425 3.646560 4.778497 4.030860 4.093112 5.962346 5.383536 6.210522 4.706035 5.102938 6.090009 6.397220 6.816817 4.981789 3.611922 6.877744 5.970090 4.373748 5.068077 7.261119 6.759853 7.246216 0.000000 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2.180216 3.454668 1.094281 4.335765 3.932197 2.184798 3.446895 5.442348 4.696677 6.613326 6.025285 6.870184 4.349506 0.000000 4.966624 6.047631 6.037208 5.197154 3.429731 2.174590 3.932950 6.368541 1.094927 3.446747 2.180763 6.523423 7.025012 7.304171 7.762805 7.891887 2.522255 5.027109 0.000000 5.008122 5.429452 5.091203 6.315858 3.428673 3.931324 2.173919 6.225988 3.446106 1.094988 2.181177 7.221733 6.362590 8.200203 7.469752 8.319666 5.026625 2.516003 4.350700 0.000000 2.996046 2.751218 4.399686 2.372969 4.251782 4.523862 5.376544 2.181012 5.815325 6.497229 6.681710 1.094341 3.453681 2.191469 3.933163 3.456649 4.035649 5.588803 6.329031 7.413511 0.000000 4.207801 2.583090 4.847881 5.262828 4.605447 5.553336 4.562616 2.167640 6.329963 5.486970 6.299235 3.446598 1.094228 3.921229 2.194062 3.454262 5.945886 4.212184 7.199439 5.847685 4.341180 0.000000 5.739877 6.517982 6.344689 6.570807 3.902867 3.440071 3.440877 7.040184 2.177779 2.178940 1.095627 7.650974 7.351530 8.482692 8.226865 8.755460 4.354886 4.351630 2.509841 2.509969 7.700074 7.152699 0.000000 5.348691 4.655883 6.789726 4.819126 6.260819 6.314927 7.261806 3.423453 7.364838 8.187743 8.231601 2.169162 3.923040 1.095758 3.439724 2.179652 5.802241 7.510813 7.693057 9.049680 2.514428 5.016933 9.120478 0.000000 6.126899 4.571394 7.101153 6.745434 6.528086 7.113353 6.703135 3.428151 7.804089 7.435424 7.950470 3.934547 2.171577 3.440491 1.095649 2.182295 7.285409 6.569623 8.450985 7.841447 5.028776 2.525501 8.690191 4.348874 0.000000 2.312161 2.735804 0.990665 3.162255 3.671311 4.849292 4.029271 4.061581 6.035552 5.400620 6.264027 4.735792 5.028543 6.110718 6.337359 6.802795 5.042406 3.555040 6.966790 5.973186 4.445223 4.962910 7.318924 6.802218 7.160385 0.000000 6.557579 5.332969 7.858890 6.576436 7.183851 7.421956 7.804417 3.911188 8.242891 8.588313 8.787788 3.450385 3.444762 2.181148 2.181764 1.095240 7.223855 7.908094 8.661727 9.239166 4.361574 4.362884 9.565437 2.513590 2.516608 7.882941 0.000000 0.7429306 0.2972629 0.2660726 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6770 LenP2D= 21954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.70D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1029.34180972238 -1029.25488100334 0.086928719034 -1029.56482961059 -0.309948607245 -1028.83232511612 0.732504494469 -1029.76034305909 -0.928017942969 -1029.79901180405 -0.038668744965 -1029.80537181094 -0.006360006887 -1029.80554090461 -0.000169093669 -1029.80557191093 -0.000031006316 -1029.80557468308 -0.000002772151 -1029.80546810320 0.000106579876 -1029.80546859456 -0.000000491355 -1029.80546846614 0.000000128413 -1029.80546877025 -0.000000304105 -1029.80546878548 -0.000000015237 -1029.80546878650 -0.000000001015 -1029.80546878664 -0.000000000142 -1029.80546878664 -0.000000000003 -1029.80546879 18 1.026514083024e+03 -4.789593856674e+03 1.547748032680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09968344e-01 -1.02489013e+00 5.23220694e-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 15 8 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 0.037810141 -0.033818377 0.080814809 -0.013560784 0.004807890 0.017285204 0.014849775 0.029905978 0.019224982 -0.018622626 0.035196876 -0.117913743 -0.004661163 0.009871338 -0.004274751 -0.000264237 -0.003115457 -0.014769926 0.000535572 0.001212321 0.015876151 -0.013430670 -0.008255912 0.010020747 0.002181923 -0.004637238 -0.006589002 0.001420602 -0.000368060 0.008040144 0.007086059 -0.009611367 0.000519951 0.002439806 0.007715496 -0.007315685 -0.000678077 -0.000062693 -0.000595862 -0.004753603 -0.001588383 -0.009183938 -0.004202253 -0.008949238 0.006790082 -0.007763682 -0.006321971 -0.003629478 -0.001573445 0.002707656 0.001241024 -0.001182539 0.001789062 -0.001646215 0.001082178 -0.002182450 -0.003492525 0.001293478 -0.000790608 0.004093464 0.000891861 0.000169776 0.002108588 0.002541899 0.000675058 0.003750732 0.002177450 -0.002812367 0.000375484 -0.001503948 0.000403989 -0.003286293 -0.001560711 -0.003089197 0.002522782 0.003495893 -0.005698013 0.001481760 -0.004048898 -0.003154109 -0.001448488 0.117913743 0.018764189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.82995141464 -1029.82997186373 -0.000020449087 -1029.82996278791 0.000009075819 -1029.82997272558 -0.000009937673 -1029.82997311744 -0.000000391859 -1029.82997312872 -0.000000011276 -1029.82997312978 -0.000000001060 -1029.82997312986 -0.000000000079 -1029.82997312986 -0.000000000007 -1029.82997312987 -0.000000000006 -1029.82997313 10 1.025330433069e+03 -4.713496165875e+03 1.510468426484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.504399 -18.801168 -18.799765 -18.750397 -9.970639 -9.946508 -9.934560 -9.934017 -9.931560 -9.929524 -9.929108 -9.910948 -9.909579 -9.908646 -9.905754 -9.904826 -6.474966 -4.692026 -4.691828 -4.689003 -0.979580 -0.942733 -0.886506 -0.801950 -0.774677 -0.711365 -0.699697 -0.679398 -0.674400 -0.612518 -0.570821 -0.561385 -0.551371 -0.533249 -0.492249 -0.488800 -0.452325 -0.440498 -0.426160 -0.415432 -0.409599 -0.397789 -0.395617 -0.386586 -0.378106 -0.368782 -0.350566 -0.338277 -0.330585 -0.327830 -0.324716 -0.312647 -0.305326 -0.295702 -0.282301 -0.259560 -0.249544 -0.247859 -0.240305 -0.228474 -0.208962 -0.081938 -0.060102 -0.045463 -0.039713 -0.030246 0.007289 0.036507 0.066352 0.070544 0.085744 0.094888 0.104882 0.110892 0.118988 0.128519 0.132804 0.137951 0.140177 0.150459 0.155751 0.161076 0.175278 0.198511 0.204990 0.221050 0.226844 0.243759 0.253947 0.257052 0.266220 0.273755 0.277867 0.293894 0.307284 0.319623 0.325248 0.329580 0.336342 0.342463 0.348799 0.355428 0.359093 0.362199 0.371554 0.373535 0.380451 0.387969 0.391385 0.398108 0.401789 0.407865 0.418132 0.425766 0.428341 0.436213 0.442124 0.446791 0.456994 0.465511 0.480761 0.502112 0.514288 0.552357 0.577688 0.580450 0.591428 0.597955 0.613270 0.622730 0.634093 0.639796 0.643818 0.655091 0.664896 0.699081 0.706985 0.725001 0.739559 0.755389 0.791041 0.823754 0.834308 0.876493 0.887501 0.893209 0.906838 0.911207 0.928692 0.938369 0.961088 0.989402 0.999511 1.015202 1.038605 1.066657 1.097114 1.105500 1.113380 1.154534 1.182697 1.233858 1.256445 1.300715 1.341770 1.447101 1.470725 1.503916 1.552751 1.739954 4.650965 4.681185 4.769638 6.291940 22.265066 22.292754 22.517053 22.522143 22.531594 22.554601 22.616116 22.626880 22.651432 22.665954 22.749371 22.766422 41.430882 41.495936 41.546565 166.659732 106.132952 29.116692 29.117623 29.118636 15.957965 15.953648 15.954889 15.954993 15.956178 15.955873 15.955947 15.956375 15.956169 15.954937 15.956307 15.954640 15.607378 14.671129 14.674112 14.675419 2.529229 2.706447 2.819105 1.518177 1.560394 1.696311 1.621584 1.620757 1.780891 1.984200 1.482153 1.602346 1.535775 1.692332 1.311058 1.499373 1.444478 1.479055 1.430846 1.490003 1.414382 1.257203 1.475753 1.959127 1.207095 1.497354 1.033780 1.774891 1.533088 1.618923 1.552295 1.719996 1.615586 1.992809 2.041138 1.422449 1.157171 2.138155 2.156664 1.169473 1.541503 1.624697 1.393575 2.667635 1.582761 1.911504 2.230141 2.331766 1.957398 1.777984 1.847981 1.688664 1.590401 1.566462 1.423494 1.213281 1.171730 1.346226 1.219477 1.459983 1.384017 1.891908 1.445136 1.139022 1.251046 0.975356 1.180293 1.366880 1.309264 1.310080 1.396361 1.290369 1.338551 1.391345 1.410547 1.434373 1.426175 1.635135 1.655698 1.714225 1.849363 1.876505 1.627716 1.548363 1.603020 1.611374 1.598753 1.649587 1.750703 1.806024 1.797914 2.183056 2.028522 2.148988 2.042675 2.056442 1.993631 2.149998 1.761927 1.893352 1.865902 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74227 1.22727 0.95470 1.02584 1.04528 0.26242 1.82867 1.83049 1.82993 0.16556 0.16537 0.16472 0.54917 0.56633 0.56865 0.32656 0.36677 0.14066 1.13239 0.85937 0.93620 0.94884 1.02367 1.21249 1.17796 0.31601 0.46684 0.46901 1.13237 0.85949 0.93791 0.95591 1.17087 1.07418 1.19308 0.48211 0.35260 0.50659 1.13271 0.85905 0.96461 1.01245 1.18596 1.16924 0.95923 0.48273 0.48680 0.35225 1.17434 0.81403 0.73891 0.60244 0.83406 0.85157 0.93580 0.12807 0.13159 -0.05436 1.17441 0.81403 0.75660 0.55530 0.81531 0.84116 0.94502 0.13144 0.07357 0.18350 1.17441 0.81404 0.75767 0.54790 0.81826 0.85435 0.93022 0.12470 0.09483 0.12525 1.17449 0.81406 0.77520 0.31471 0.76934 0.81217 0.93520 0.06212 0.06050 -0.06733 1.17442 0.81416 0.75752 0.51689 0.82074 0.85040 0.93231 0.14090 0.12348 0.07102 1.17442 0.81415 0.75721 0.51808 0.82124 0.84395 0.93807 0.14147 0.08492 0.11698 1.17445 0.81415 0.76005 0.53101 0.82410 0.85771 0.91106 0.19801 0.17933 -0.03280 1.17436 0.81413 0.75177 0.54216 0.86906 0.85410 0.90392 0.11765 0.20773 0.10907 1.17437 0.81412 0.75280 0.53908 0.86901 0.82531 0.92609 0.12535 0.16389 0.17974 1.17443 0.81415 0.75690 0.52567 0.85275 0.81779 0.92887 0.07893 0.12028 0.13303 1.17443 0.81418 0.75751 0.51343 0.85672 0.82853 0.91535 0.10154 0.19172 0.04019 1.17441 0.81420 0.75431 0.52710 0.87486 0.83378 0.89856 0.18611 0.18319 0.00277 0.50963 0.20879 0.51197 0.21611 0.51441 0.24598 0.51460 0.24673 0.50600 0.19525 0.51164 0.23840 0.51479 0.24827 0.51539 0.25589 0.51574 0.25535 0.46854 0.13415 0.51563 0.25547 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 P O 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 1.239333 -0.542768 -0.665118 -0.605032 -0.156466 -0.290355 -0.241632 0.349532 -0.201823 -0.210469 -0.217071 -0.343950 -0.369770 -0.202790 -0.193596 -0.249291 0.281581 0.271925 0.239607 0.238680 0.298741 0.249959 0.236942 0.228714 0.228910 0.397312 0.228895 0.00000 3.15241515e-01 -1.07044902e+00 7.13458862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8013 -2.7208 1.8134 3.3665 -90.9583 -96.1963 -95.5935 -6.1868 2.6295 4.6115 3.2911 -1.9469 -1.3441 -6.1868 2.6295 4.6115 -16.7703 5.9383 20.6051 -0.1592 -71.3025 -5.1185 -4.5895 -25.1347 23.8682 3.7305 -3885.2583 -1048.0948 -719.0652 24.5910 -86.9563 -9.9851 104.1564 -109.3075 52.8351 -783.7776 -697.3647 -334.4737 -11.8018 -58.9494 -8.5862 0 -1029.8299731 2.686E-9 2.634E-5 2.4468196,-1.4475071,-0.9993124,-4.5997461,1.9549386,3.4285356 C01 [X(C12H11O3P1)] 0.3152415 -1.070449 0.7134589 @ 0.000004706 -0.000097444 0.000117810 0.000004772 0.000123414 -0.000015527 0.000029617 -0.000005058 -0.000042006 -0.000012289 0.000021617 -0.000035747 -0.000018601 0.000003404 -0.000028703 -0.000002892 -0.000000138 0.000007863 0.000000963 0.000020800 -0.000026118 0.000024645 -0.000053079 -0.000023250 0.000001723 0.000008075 -0.000007604 0.000004245 -0.000000074 0.000002674 -0.000003321 0.000010705 0.000001114 -0.000023119 -0.000019159 -0.000008959 0.000014495 0.000016086 0.000004966 0.000021924 0.000007562 0.000011199 -0.000007698 -0.000014348 -0.000012815 -0.000001652 -0.000007107 0.000033244 -0.000000139 -0.000005935 -0.000003874 0.000005740 -0.000001547 0.000001170 -0.000002874 -0.000002068 0.000004121 0.000004940 0.000006885 -0.000008589 -0.000005318 -0.000000808 0.000001819 -0.000004696 -0.000001753 -0.000001008 -0.000000060 0.000006202 -0.000002357 -0.000007169 -0.000010036 0.000009165 0.000006557 0.000002221 0.000007930 -0.000038491 -0.000009268 0.000007229 0.000003990 0.000000852 0.000006253 223.1003609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230483 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.1003609999999 0 1 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31539.inp" -scrdir="/scratch/" chk=000230483-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 000230483 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 31 16 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 30.9737634 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000285 0.000053 0.083879 0.027126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.999468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.8673534450 190 440 190 61 61 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 27 27 27 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 0 223.1003609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.767845 0.000000 1.719879 2.578789 0.000000 1.591714 2.830531 2.845871 0.000000 1.837530 2.921814 2.759041 2.908938 0.000000 2.792128 3.983760 3.958570 3.202648 1.414031 0.000000 2.834508 3.441068 3.116263 4.191174 1.414090 2.467265 0.000000 2.824380 1.424985 3.963262 3.380114 3.765392 4.502529 4.386367 0.000000 4.113185 5.154013 5.088363 4.610688 2.435736 1.412397 2.838029 5.611786 0.000000 4.140696 4.748853 4.466142 5.340159 2.434306 2.836350 1.411550 5.519745 2.454531 0.000000 4.644305 5.466242 5.293047 5.509417 2.807240 2.448802 2.450019 6.046152 1.414272 1.415541 0.000000 3.308025 2.494706 4.681508 3.167510 4.376980 4.767686 5.306455 1.414954 5.950706 6.388516 6.663869 0.000000 3.997466 2.401360 4.936564 4.757978 4.585966 5.358951 4.864927 1.412710 6.250404 5.835388 6.457840 2.466172 0.000000 4.690840 3.761514 6.079527 4.470547 5.571623 5.803375 6.444626 2.431634 6.849665 7.398683 7.575973 1.413804 2.827288 0.000000 5.199791 3.703738 6.277427 5.702841 5.743203 6.303179 6.096576 2.436123 7.119844 6.939663 7.407267 2.838907 1.412029 2.445179 0.000000 5.487296 4.238023 6.766279 5.590836 6.167540 6.499899 6.793365 2.815949 7.392282 7.651291 7.921001 2.459736 2.452716 1.413925 1.415101 0.000000 2.894858 4.180818 4.260298 2.720524 2.177351 1.095487 3.453340 4.534162 2.189713 3.931662 3.448853 4.470223 5.558789 5.460092 6.383389 6.343667 0.000000 2.972635 3.229084 2.771240 4.508819 2.180216 3.454668 1.094281 4.335765 3.932197 2.184798 3.446895 5.442347 4.696677 6.613326 6.025285 6.870183 4.349506 0.000000 4.966624 6.047631 6.037209 5.197154 3.429731 2.174590 3.932950 6.368541 1.094926 3.446747 2.180762 6.523423 7.025012 7.304171 7.762804 7.891886 2.522255 5.027109 0.000000 5.008122 5.429452 5.091203 6.315858 3.428673 3.931324 2.173919 6.225988 3.446106 1.094987 2.181177 7.221732 6.362590 8.200203 7.469751 8.319665 5.026625 2.516003 4.350700 0.000000 2.996046 2.751218 4.399687 2.372969 4.251782 4.523862 5.376544 2.181011 5.815325 6.497229 6.681710 1.094341 3.453681 2.191469 3.933162 3.456649 4.035648 5.588803 6.329031 7.413510 0.000000 4.207801 2.583091 4.847882 5.262829 4.605447 5.553336 4.562616 2.167641 6.329963 5.486970 6.299235 3.446598 1.094228 3.921229 2.194062 3.454262 5.945886 4.212184 7.199438 5.847685 4.341181 0.000000 5.739877 6.517982 6.344689 6.570807 3.902867 3.440071 3.440877 7.040185 2.177779 2.178940 1.095627 7.650974 7.351531 8.482692 8.226864 8.755459 4.354886 4.351631 2.509841 2.509969 7.700074 7.152698 0.000000 5.348691 4.655883 6.789727 4.819127 6.260820 6.314927 7.261807 3.423452 7.364838 8.187743 8.231601 2.169163 3.923040 1.095758 3.439724 2.179652 5.802241 7.510813 7.693057 9.049680 2.514429 5.016934 9.120478 0.000000 6.126899 4.571394 7.101153 6.745434 6.528086 7.113353 6.703135 3.428151 7.804088 7.435424 7.950470 3.934546 2.171576 3.440490 1.095649 2.182295 7.285408 6.569623 8.450984 7.841446 5.028775 2.525501 8.690191 4.348873 0.000000 2.312161 2.735803 0.990665 3.162254 3.671311 4.849292 4.029271 4.061581 6.035552 5.400620 6.264028 4.735791 5.028543 6.110717 6.337359 6.802795 5.042406 3.555040 6.966791 5.973186 4.445223 4.962911 7.318924 6.802219 7.160385 0.000000 6.557579 5.332969 7.858890 6.576436 7.183851 7.421956 7.804417 3.911188 8.242891 8.588312 8.787788 3.450385 3.444762 2.181148 2.181764 1.095239 7.223854 7.908094 8.661726 9.239165 4.361573 4.362884 9.565437 2.513589 2.516607 7.882941 0.000000 C12H11O3P 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 0 223.1003609999999 AuxInfo=1/0/N:16,11,14,15,9,10,12,13,6,7,8,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:27P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s6;s7;s9s10;s8;s8;s12;s13;s14s15;s6;s7;s9;s10;s12;s13;s11;s14;s15;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7429306 0.2972629 0.2660726 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= 7503 NPrTT= 38043 LenC2= 6770 LenP2D= 21954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.70D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1029.36272057925 -1029.03921620015 0.323504379106 -1029.41228509227 -0.373068892126 -1028.87292050782 0.539364584455 -1029.81812646734 -0.945205959520 -1029.81723375657 0.000892710767 -1029.82948905109 -0.012255294515 -1029.82985248305 -0.000363431957 -1029.82988830317 -0.000035820122 -1029.82989751518 -0.000009212017 -1029.83002802911 -0.000130513930 -1029.83002185464 0.000006174470 -1029.83002924471 -0.000007390066 -1029.83002923754 0.000000007171 -1029.83002931444 -0.000000076898 -1029.83002931648 -0.000000002045 -1029.83002931691 -0.000000000432 -1029.83002931694 -0.000000000028 -1029.83002931693 0.000000000010 -1029.83002932 19 1.025330161955e+03 -4.713495661616e+03 1.510468116899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121566. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 3.32D+02 7.85D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 8.41D+01 1.26D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 4.46D-01 7.49D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 3.06D-04 1.93D-03. 68 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 6.99D-08 2.31D-05. 8 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 4.54D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.47D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.463 4.082 134.674 11.787 6.971 150.306 281.192 7.818 251.936 39.615 29.775 352.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.600S Thu Jan 4 09:25:44 2018 -76.50441 -18.80117 -18.79977 -18.75041 -9.97064 -9.94652 -9.93457 -9.93403 -9.93157 -9.92953 -9.92911 -9.91095 -9.90957 -9.90865 -9.90575 -9.90482 -6.47497 -4.69203 -4.69184 -4.68901 -0.97958 -0.94273 -0.88651 -0.80195 -0.77468 -0.71137 -0.69970 -0.67940 -0.67440 -0.61252 -0.57083 -0.56139 -0.55137 -0.53325 -0.49225 -0.48880 -0.45233 -0.44050 -0.42617 -0.41543 -0.40961 -0.39779 -0.39562 -0.38659 -0.37810 -0.36879 -0.35057 -0.33828 -0.33059 -0.32784 -0.32472 -0.31265 -0.30533 -0.29570 -0.28230 -0.25957 -0.24955 -0.24787 -0.24031 -0.22847 -0.20896 -0.08195 -0.06011 -0.04546 -0.03971 -0.03025 0.00727 0.03650 0.06634 0.07054 0.08573 0.09488 0.10488 0.11089 0.11898 0.12852 0.13280 0.13795 0.14017 0.15046 0.15575 0.16107 0.17528 0.19848 0.20495 0.22106 0.22685 0.24374 0.25391 0.25705 0.26620 0.27375 0.27785 0.29386 0.30725 0.31963 0.32522 0.32958 0.33633 0.34244 0.34879 0.35543 0.35909 0.36222 0.37156 0.37353 0.38045 0.38793 0.39138 0.39810 0.40178 0.40786 0.41814 0.42579 0.42832 0.43621 0.44212 0.44681 0.45698 0.46548 0.48076 0.50212 0.51431 0.55235 0.57768 0.58045 0.59144 0.59795 0.61329 0.62273 0.63411 0.63981 0.64377 0.65509 0.66489 0.69906 0.70699 0.72499 0.73955 0.75539 0.79102 0.82376 0.83429 0.87648 0.88750 0.89320 0.90684 0.91118 0.92869 0.93837 0.96108 0.98936 0.99950 1.01521 1.03856 1.06670 1.09709 1.10549 1.11335 1.15452 1.18270 1.23385 1.25645 1.30069 1.34177 1.44709 1.47073 1.50391 1.55275 1.73994 4.65098 4.68118 4.76964 6.29194 22.26506 22.29275 22.51705 22.52214 22.53158 22.55460 22.61611 22.62688 22.65142 22.66595 22.74936 22.76642 41.43088 41.49593 41.54656 166.65972 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 P O 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 1.239065 -0.542652 -0.665098 -0.604926 -0.156686 -0.290066 -0.241607 0.349324 -0.201837 -0.210419 -0.217041 -0.343759 -0.369761 -0.202772 -0.193656 -0.249248 0.281493 0.271933 0.239614 0.238666 0.298742 0.249940 0.236933 0.228715 0.228916 0.397321 0.228865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O C C C C C C C C C C C C 1.239065 -0.542652 -0.267777 -0.604926 -0.156686 -0.008573 0.030326 0.349324 0.037777 0.028246 0.019892 -0.045017 -0.119821 0.025943 0.035260 -0.020383 0.00000 -4.11991231e-01 -1.13340086e+00 -5.47945562e-01 1.79463495e+02 4.08205566e+00 1.34674166e+02 1.17872306e+01 6.97130900e+00 1.50305502e+02 -0.0024 -0.0017 -0.0014 4.6510 7.4963 10.3067 22.7107 27.9396 33.0531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5464 27.9070 32.9799 99.9717 111.9723 133.1868 174.6690 205.6885 235.5672 253.7718 283.9155 314.4018 348.8046 387.2945 398.0493 411.4656 447.8465 485.5858 500.1780 539.8496 606.5061 610.1110 641.0276 686.5143 695.0336 699.9968 727.2713 764.4385 766.0600 825.9304 839.1735 860.5624 915.2320 938.5034 971.2264 985.1763 986.2589 986.3926 990.2984 1007.5764 1014.6371 1022.4744 1028.0598 1035.5069 1077.6592 1084.4309 1105.2261 1162.3015 1171.2366 1177.1550 1188.7089 1193.0281 1312.9817 1316.4497 1379.9887 1384.3850 1430.4969 1441.0193 1467.4983 1472.0251 1590.1761 1592.4725 1596.8714 1603.2712 3130.1610 3134.4725 3140.3514 3144.7059 3153.9111 3157.1674 3164.7269 3166.8049 3174.2173 3174.5902 3600.1032 6.0495 3.8119 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