Gaussian 09 GINC-KIMIK2063 CBGUSER 000259308 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5842.inp" -scrdir="/scratch/" chk=000259308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259308 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18 11 18 17 4 5 7 6 12 8 10 9 14 11 17 9 19 20 13 21 13 15 22 23 16 24 16 25 26 27 28 29 30 1.3773 1.449 1.2102 1.4644 1.4239 1.4214 1.4186 1.4201 1.4467 1.4167 1.4476 1.4199 1.4052 1.4921 1.354 1.0901 1.0889 1.3806 1.0924 1.4108 1.3831 1.0885 1.0847 1.3809 1.0888 1.4117 1.089 1.089 1.1049 1.0936 1.094 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 5 3 3 6 3 3 8 4 4 9 3 3 11 5 5 9 6 6 8 5 5 13 1 1 7 4 4 15 10 10 11 6 6 16 12 12 16 14 14 15 2 2 7 1 1 1 28 28 29 1 3 3 3 4 4 4 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 17 17 17 18 18 18 18 18 18 18 5 7 7 6 12 12 8 10 10 9 14 14 11 17 17 9 19 19 8 20 20 13 21 21 7 13 13 15 22 22 11 23 23 16 24 24 16 25 25 15 26 26 7 27 27 28 29 30 29 30 30 118.5221 117.7498 124.4698 117.7718 119.2056 123.2491 117.4955 120.3807 120.7345 118.8636 120.2343 120.3283 119.3882 119.1011 125.5593 115.1435 120.9822 117.7692 121.2374 120.3434 118.0446 121.5895 121.2512 119.0041 119.7444 113.2433 124.0254 122.7207 121.4582 120.2028 118.3339 117.8287 120.8154 121.3458 120.4727 119.0775 120.4486 120.3396 120.2355 119.4249 119.6638 120.773 119.5592 123.8628 121.7443 114.3341 110.3126 110.2845 101.5322 112.2394 111.0555 110.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 11 11 11 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 6 6 3 3 10 10 3 3 8 8 4 4 14 14 4 4 9 9 3 3 17 17 3 3 11 11 5 5 19 19 5 5 21 21 1 1 7 7 4 4 22 22 6 6 24 24 12 12 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 18 18 18 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 7 13 28 29 30 6 12 6 12 8 10 8 10 11 17 11 17 9 14 9 14 15 22 15 22 9 19 9 19 13 21 13 21 8 20 8 20 16 24 16 24 1 13 1 13 2 27 2 27 6 20 6 20 11 23 11 23 10 23 10 23 16 25 16 25 15 26 15 26 14 26 14 26 177.8361 -1.0031 62.9894 -61.5568 -179.2022 11.9917 -165.3758 -169.11 13.5224 -10.3133 171.3789 170.7132 -7.5945 -170.0526 15.2965 8.8454 -165.8055 -5.7425 176.8243 171.7758 -5.6574 -177.9016 2.9337 4.6888 -174.476 2.1528 -176.6432 -179.508 1.6959 1.6203 -178.1619 -176.7128 3.505 -2.6374 179.0607 174.8199 -3.482 2.8258 -177.5794 -174.629 4.9658 176.7006 -4.443 -8.1051 170.7514 45.2903 -137.4618 -129.5471 47.7008 4.5162 -177.2433 -176.7297 1.5108 3.0398 -178.0988 -177.1796 1.6818 177.101 -1.754 -1.6312 179.5138 -0.7996 179.1099 178.3803 -1.7103 1.2078 -179.527 -178.3815 0.8838 -2.2346 178.4911 177.8552 -1.419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 8012 LenP2D= 26956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00446 0.01438 0.01566 0.01631 0.01683 0.01707 0.01751 0.01846 0.01891 0.01963 0.02007 0.02021 0.02033 0.02050 0.02077 0.02116 0.02121 0.02151 0.02155 0.02219 0.02273 0.02290 0.02820 0.06722 0.09994 0.10635 0.15109 0.15964 0.15972 0.15990 0.15994 0.15998 0.16003 0.16012 0.16023 0.16115 0.16278 0.16627 0.21695 0.21909 0.22362 0.22495 0.22723 0.24205 0.24345 0.24520 0.24676 0.25177 0.27947 0.29960 0.32585 0.33235 0.33840 0.34277 0.34391 0.34540 0.34803 0.34922 0.34931 0.34936 0.34946 0.35052 0.35279 0.35834 0.36393 0.37280 0.38972 0.39258 0.39777 0.39935 0.40653 0.41923 0.42125 0.43338 0.44433 0.47027 0.47817 0.49108 0.51616 0.52281 0.55320 0.62744 0.86447 RFO step: Lambda=-6.35677610D-07. 1 2 3 0.00181523 0.00000333 0.00000000 0.00000188 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.64584 2.77284 2.39128 2.77558 2.73354 2.75310 2.73837 2.70404 2.72948 2.69477 2.72755 2.70142 2.71328 2.81784 2.60464 2.07161 2.07115 2.63444 2.07197 2.68732 2.64645 2.05685 2.06490 2.64256 2.07203 2.69088 2.06949 2.07031 2.09822 2.09060 2.09080 2.07780 2.07492 2.04481 2.18422 2.05403 2.08056 2.15448 2.04538 2.11197 2.09717 2.07405 2.10071 2.09540 2.08551 2.06897 2.20742 1.98597 2.10955 2.06331 2.11027 2.09823 2.07185 2.11147 2.12623 2.06751 2.08922 2.03310 2.12323 2.12649 2.12288 2.08992 2.07033 2.07086 2.09739 2.11431 2.11099 2.06945 2.10235 2.10493 2.08550 2.09275 2.08223 2.10312 2.09747 2.22883 2.08226 1.96825 1.94026 1.94385 1.82750 1.92003 1.91304 1.91709 3.04104 -0.07205 1.12338 -1.02453 -3.09548 0.20603 -2.85340 -2.95363 0.27012 -0.18454 2.95991 2.97374 -0.16499 -2.89088 0.48295 0.23256 -2.67679 -0.08465 3.11739 2.97988 -0.10127 3.13458 0.00515 0.07360 -3.05583 0.03466 -3.09580 -3.10976 0.04297 0.00006 -3.11892 -3.13873 0.02547 -0.07028 3.13220 3.01121 -0.06950 0.05504 -3.11654 -3.02664 0.08497 3.02535 -0.14481 -0.31990 2.79313 0.02153 3.06738 -2.89727 0.14858 0.09634 -3.10754 -3.05668 0.02262 0.09505 -3.08415 -3.06942 0.03456 3.09073 -0.01287 -0.02083 -3.12443 0.00219 -3.14120 3.13175 -0.01164 0.02295 3.13558 -3.08810 0.02454 -0.05215 3.11831 3.09125 -0.02148 0.00000 0.00003 -0.00004 0.00013 0.00001 0.00023 0.00003 0.00005 0.00004 -0.00003 0.00000 0.00000 0.00021 -0.00006 -0.00008 0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00010 0.00017 -0.00007 0.00000 0.00011 -0.00011 0.00007 0.00009 -0.00017 0.00004 0.00006 -0.00011 -0.00010 0.00009 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00017 -0.00023 0.00006 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00009 0.00029 0.00007 0.00014 0.00001 0.00020 -0.00007 -0.00022 -0.00001 -0.00024 -0.00003 0.00002 -0.00024 -0.00001 -0.00003 -0.00002 -0.00016 0.00000 -0.00013 -0.00003 -0.00010 -0.00001 -0.00009 -0.00001 -0.00012 -0.00002 -0.00003 -0.00028 -0.00001 -0.00004 0.00000 -0.00042 -0.00009 0.00031 -0.00022 -0.00008 0.00031 -0.00023 0.00012 0.00005 -0.00017 0.00007 0.00005 -0.00012 0.00007 0.00017 -0.00018 -0.00002 0.00022 -0.00020 0.00003 0.00017 -0.00021 0.00012 -0.00004 -0.00008 0.00025 -0.00036 0.00013 0.00013 0.00019 -0.00032 -0.00015 -0.00002 0.00017 0.00009 -0.00004 -0.00005 0.00008 -0.00016 0.00009 -0.00012 -0.00003 0.00015 -0.00005 -0.00027 0.00035 0.00000 0.00002 -0.00005 -0.00008 0.00006 0.00007 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-0.00014 -0.00016 -0.00078 0.00035 -0.00019 0.00093 0.00043 0.00068 -0.00013 0.00011 -0.00026 0.00001 -0.00044 -0.00017 0.00022 0.00049 0.00009 0.00036 0.00064 0.00037 -0.00056 -0.00083 0.00027 0.00021 0.00067 0.00062 -0.00029 -0.00003 -0.00026 -0.00001 0.00021 -0.00005 0.00027 0.00001 2.64606 2.77289 2.39140 2.77577 2.73364 2.75346 2.73856 2.70405 2.72943 2.69469 2.72741 2.70137 2.71354 2.81748 2.60454 2.07158 2.07114 2.63433 2.07197 2.68718 2.64647 2.05670 2.06481 2.64249 2.07202 2.69076 2.06948 2.07029 2.09807 2.09057 2.09075 2.07782 2.07510 2.04455 2.18477 2.05375 2.08057 2.15488 2.04499 2.11227 2.09741 2.07351 2.10088 2.09559 2.08514 2.06882 2.20778 1.98588 2.10955 2.06334 2.11024 2.09814 2.07192 2.11150 2.12625 2.06735 2.08936 2.03345 2.12266 2.12674 2.12311 2.09003 2.06999 2.07073 2.09745 2.11439 2.11109 2.06931 2.10240 2.10502 2.08530 2.09286 2.08205 2.10318 2.09759 2.22877 2.08211 1.96849 1.94020 1.94386 1.82748 1.92015 1.91296 1.91710 3.03796 -0.07627 1.12731 -1.02072 -3.09169 0.20536 -2.85451 -2.95329 0.27003 -0.18384 2.96034 2.97350 -0.16551 -2.89175 0.48149 0.23271 -2.67724 -0.08450 3.11751 2.98048 -0.10070 3.13436 0.00453 0.07295 -3.05689 0.03442 -3.09587 -3.10972 0.04317 0.00039 -3.11846 -3.13867 0.02566 -0.06998 3.13224 3.01156 -0.06941 0.05495 -3.11665 -3.02678 0.08481 3.02457 -0.14446 -0.32010 2.79406 0.02197 3.06805 -2.89740 0.14869 0.09608 -3.10753 -3.05712 0.02246 0.09528 -3.08366 -3.06933 0.03492 3.09138 -0.01250 -0.02139 -3.12526 0.00246 -3.14099 3.13242 -0.01102 0.02266 3.13555 -3.08836 0.02453 -0.05194 3.11826 3.09151 -0.02147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000050 0.007805 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.763949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 18 11 18 17 4 5 7 6 12 8 10 9 14 11 17 9 19 20 13 21 13 15 22 23 16 24 16 25 26 27 28 29 30 1.4001 1.4673 1.2654 1.4688 1.4465 1.4569 1.4491 1.4309 1.4444 1.426 1.4434 1.4295 1.4358 1.4911 1.3783 1.0962 1.096 1.3941 1.0964 1.4221 1.4004 1.0884 1.0927 1.3984 1.0965 1.424 1.0951 1.0956 1.1103 1.1063 1.1064 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 5 3 3 6 3 3 8 4 4 9 3 3 11 5 5 9 6 6 8 5 5 13 1 1 7 4 4 15 10 10 11 6 6 16 12 12 16 14 14 15 2 2 7 1 1 1 28 28 29 1 3 3 3 4 4 4 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 17 17 17 18 18 18 18 18 18 18 5 7 7 6 12 12 8 10 10 9 14 14 11 17 17 9 19 19 8 20 20 13 21 21 7 13 13 15 22 22 11 23 23 16 24 24 16 25 25 15 26 26 7 27 27 28 29 30 29 30 30 118.884 117.159 125.1463 117.687 119.2075 123.4426 117.1916 121.0067 120.159 118.8341 120.3619 120.0574 119.4909 118.5434 126.4758 113.7879 120.8684 118.2192 120.9093 120.2195 118.7082 120.9784 121.8239 118.4598 119.7037 116.4882 121.6519 121.839 121.632 119.7433 118.6212 118.6513 120.1718 121.141 120.9508 118.5707 120.4561 120.6034 119.4906 119.9059 119.3029 120.5001 120.1761 127.7027 119.305 112.7725 111.169 111.3747 104.708 110.0096 109.6092 109.841 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 18 18 11 11 11 5 5 7 7 4 4 7 7 4 4 5 5 3 3 12 12 3 3 6 6 3 3 10 10 3 3 8 8 4 4 14 14 4 4 9 9 3 3 17 17 3 3 11 11 5 5 19 19 5 5 21 21 1 1 7 7 4 4 22 22 6 6 24 24 12 12 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 11 11 18 18 18 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 7 13 28 29 30 6 12 6 12 8 10 8 10 11 17 11 17 9 14 9 14 15 22 15 22 9 19 9 19 13 21 13 21 8 20 8 20 16 24 16 24 1 13 1 13 2 27 2 27 6 20 6 20 11 23 11 23 10 23 10 23 16 25 16 25 15 26 15 26 14 26 14 174.2389 -4.1279 64.3649 -58.7012 -177.3582 11.8048 -163.4878 -169.2304 15.4769 -10.5734 169.5905 170.3826 -9.4535 -165.635 27.6712 13.3248 -153.369 -4.8501 178.6131 170.7344 -5.8024 179.598 0.2949 4.2171 -175.0859 1.9859 -177.3765 -178.1759 2.4617 0.0035 -178.7009 -179.8361 1.4595 -4.0268 179.4618 172.5296 -3.9818 3.1535 -178.5645 -173.4135 4.8685 173.3395 -8.297 -18.3292 160.0343 1.2339 175.7479 -166.0012 8.5128 5.52 -178.049 -175.1349 1.2961 5.4462 -176.7086 -175.8651 1.9801 177.0859 -0.7376 -1.1934 -179.0169 0.1255 -179.9775 179.4361 -0.6669 1.3148 179.6555 -176.9349 1.4058 -2.988 178.6658 177.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.604276 0.000000 3.640276 3.109693 0.000000 4.869341 3.270831 1.464365 0.000000 4.148057 4.400085 1.423903 2.472563 0.000000 6.107941 4.524224 2.486759 1.418579 2.831675 0.000000 2.323538 2.388164 1.421393 2.553584 2.435972 3.811016 0.000000 5.591122 5.417929 2.490774 2.846972 1.446674 2.430830 3.765314 0.000000 6.393473 5.456854 2.864942 2.485113 2.437775 1.447556 4.276623 1.353975 0.000000 3.682790 5.039334 2.469047 3.780207 1.416651 4.246899 2.815256 2.465441 3.709686 0.000000 1.377280 3.448546 2.436715 3.806667 2.775086 4.920807 1.405155 4.218766 5.069962 2.390514 0.000000 5.201570 2.932408 2.538007 1.420118 3.786729 2.426778 3.060130 4.255049 3.758586 4.977412 4.432933 0.000000 2.462026 4.687776 2.861105 4.316439 2.437641 5.125732 2.471385 3.741607 4.872418 1.380553 1.410752 5.254640 0.000000 7.325863 5.243618 3.793029 2.462238 4.250455 1.419885 5.004442 3.711452 2.475626 5.664440 6.219815 2.794095 6.523570 0.000000 6.563592 3.949871 3.801449 2.445323 4.909593 2.799706 4.435184 5.070591 4.243199 6.199161 5.813412 1.383053 6.593644 2.414362 0.000000 7.519892 5.008345 4.300826 2.837311 5.102870 2.431357 5.254675 4.855918 3.742730 6.495376 6.591490 2.424482 7.147498 1.380870 1.411681 0.000000 2.590641 1.210247 2.591007 3.134499 3.839722 4.513652 1.492066 5.052027 5.309431 4.288860 2.445882 2.987602 3.774527 5.435553 4.239747 5.327000 0.000000 1.449029 4.985958 4.862297 6.190028 5.069265 7.348492 3.668382 6.479411 7.451266 4.237460 2.429504 6.617806 2.860559 8.629483 7.988445 8.907714 4.027680 0.000000 6.172620 6.382298 3.458137 3.936206 2.179585 3.432156 4.607463 1.090074 2.133613 2.653014 4.805306 5.342324 4.030198 4.603761 6.133955 5.829608 5.971976 6.873138 0.000000 7.464565 6.433436 3.952114 3.454074 3.438161 2.182517 5.361260 2.136271 1.088925 4.599883 6.130744 4.605497 5.842145 2.671428 4.842288 4.047565 6.363151 8.489433 2.489807 0.000000 4.592433 6.099598 3.449402 4.635160 2.168145 4.849808 3.907093 2.663800 4.014450 1.092368 3.388474 5.912202 2.143734 6.236581 7.061569 7.206952 5.377821 4.910557 2.385092 4.720215 0.000000 4.609062 2.390519 2.785617 2.180980 4.166052 3.420946 2.776816 4.923726 4.649708 5.145083 4.094337 1.088455 5.134350 3.881448 2.127560 3.400305 2.309080 6.039923 5.991858 5.573204 6.164592 0.000000 2.754286 5.565964 3.945149 5.398215 3.424174 6.178874 3.453097 4.613150 5.827069 2.148675 2.181496 6.312320 1.084716 7.583966 7.660154 8.226660 4.623003 2.563936 4.713303 6.745260 2.478394 6.131046 0.000000 8.256954 6.252691 4.653049 3.440511 4.863456 2.168930 5.943331 4.027641 2.679044 6.247911 7.087916 3.882833 7.244430 1.088811 3.407551 2.148525 6.464070 9.514573 4.737239 2.412143 6.671338 4.970091 8.275121 0.000000 7.046782 4.252348 4.683537 3.431341 5.883393 3.888433 5.096286 6.135595 5.330824 7.114916 6.467318 2.148356 7.379086 3.395760 1.088951 2.165434 4.623423 8.483686 7.204328 5.909865 8.022432 2.448215 8.422493 4.301711 0.000000 8.562765 5.888228 5.389188 3.925862 6.165922 3.424681 6.318059 5.822481 4.624741 7.565777 7.667332 3.404690 8.236260 2.152073 2.166905 1.088979 6.294865 9.963435 6.745851 4.743492 8.247521 4.286474 9.315157 2.489848 2.483992 0.000000 2.373730 2.023003 3.429409 4.002534 4.605928 5.415927 2.192176 5.896274 6.219271 4.861978 2.716927 3.680598 4.114627 6.303720 4.878396 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5.339680 4.897330 3.766368 6.538618 6.682861 2.453428 7.203232 1.398382 1.423951 0.000000 2.696424 1.265412 2.632277 3.240092 3.862271 4.623067 1.491136 5.080946 5.372210 4.280776 2.451971 3.187241 3.766925 5.577082 4.461129 5.518928 0.000000 1.467321 5.363926 4.955556 6.300722 5.129720 7.467755 3.761129 6.529336 7.542806 4.248481 2.469434 6.759031 2.857511 8.765029 8.150509 9.069664 4.132933 0.000000 6.245463 6.472630 3.492231 3.966535 2.187555 3.448997 4.664872 1.096247 2.157275 2.665975 4.863307 5.377357 4.058550 4.629849 6.172112 5.870518 5.992902 6.906442 0.000000 7.587066 6.451099 3.992623 3.491917 3.456864 2.191864 5.435824 2.157798 1.096006 4.627360 6.212008 4.644996 5.887793 2.689572 4.879962 4.082675 6.434265 8.579294 2.505659 0.000000 4.614150 6.246537 3.472899 4.654439 2.173905 4.868207 3.943219 2.662358 4.037320 1.096440 3.419881 5.939007 2.158816 6.261492 7.094558 7.244951 5.364984 4.897747 2.386807 4.737800 0.000000 4.738614 2.225461 2.794473 2.185767 4.192211 3.451794 2.815211 4.951952 4.676339 5.169107 4.140064 1.088438 5.160224 3.909755 2.146220 3.429596 2.557844 6.187017 6.025499 5.612132 6.191149 0.000000 2.733978 5.803447 3.980330 5.430083 3.451097 6.221548 3.489476 4.631120 5.869861 2.160715 2.196231 6.350674 1.092697 7.631126 7.708927 8.284138 4.625297 2.524152 4.732885 6.785765 2.486802 6.166719 0.000000 8.409380 6.207855 4.693092 3.477919 4.888017 2.178310 6.025573 4.053391 2.682184 6.279248 7.176887 3.918213 7.293596 1.096471 3.436206 2.170737 6.598330 9.645873 4.759137 2.422767 6.693515 5.005740 8.321937 0.000000 7.198473 4.104793 4.712616 3.457150 5.917993 3.925365 5.161059 6.173836 5.361057 7.147013 6.534365 2.161142 7.416234 3.427276 1.095128 2.186759 4.866315 8.647569 7.243775 5.954542 8.052386 2.460959 8.463790 4.342303 0.000000 8.742096 5.796483 5.439459 3.971214 6.209219 3.455828 6.412285 5.865459 4.648305 7.612391 7.767035 3.443216 8.297205 2.170448 2.190028 1.095563 6.504810 10.137920 6.786170 4.776181 8.286671 4.327326 9.376752 2.510307 2.520736 0.000000 2.157598 2.051708 3.546826 4.313963 4.618394 5.700973 2.176704 5.938938 6.370782 4.740616 2.522700 4.229067 3.918824 6.682263 5.480790 6.597783 1.110331 3.483442 6.769122 7.444971 5.795097 3.472629 4.570526 7.703378 5.782223 7.566590 0.000000 2.132915 6.048912 5.203365 6.553290 5.214541 7.654676 4.173828 6.562673 7.640996 4.209552 2.817877 7.060095 2.860949 8.967200 8.440912 9.319781 4.787259 1.106295 6.852776 8.650109 4.731359 6.527689 2.311093 9.815177 8.960488 10.389497 4.262308 0.000000 2.135541 5.715279 5.169877 6.580269 5.148215 7.637589 4.095463 6.472780 7.563703 4.142495 2.781850 7.198426 2.841424 8.983916 8.594934 9.409235 4.533490 1.106401 6.736857 8.553763 4.651806 6.736110 2.347983 9.801388 9.173831 10.490910 3.956924 1.812642 0.000000 2.044804 5.655245 5.770020 7.030851 6.106588 8.281956 4.452072 7.528419 8.474796 5.312906 3.332971 7.316646 3.927212 9.521245 8.678987 9.703205 4.497952 1.099523 7.959143 9.531610 5.993094 6.620217 3.618484 10.450435 9.064434 10.745279 3.632295 1.802580 1.805234 0.000000 0.8033068 0.3117035 0.2326895 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7983 LenP2D= 26786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.075766367540 -766.081274964642 -0.005508597102 -766.230587319120 -0.149312354479 -766.299598131015 -0.069010811895 -766.320462615110 -0.020864484095 -766.321417094546 -0.000954479435 -766.321498962516 -0.000081867970 -766.321518501190 -0.000019538674 -766.321520778238 -0.000002277049 -766.321590785357 -0.000070007118 -766.321590812097 -0.000000026740 -766.321590993519 -0.000000181422 -766.321591084177 -0.000000090658 -766.321591104759 -0.000000020583 -766.321591105491 -0.000000000731 -766.321591105550 -0.000000000059 -766.321591105550 0.000000000000 -766.321591106 17 7.634339787171e+02 -4.211756871637e+03 1.468792803268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02015336e+00 1.09074695e+00 9.08720795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006644615 -0.008621040 -0.001792373 -0.031960295 -0.031877087 -0.058302433 -0.007238490 -0.004237835 -0.002572975 0.009372884 -0.006325683 0.001199686 -0.004809086 0.015020406 -0.001253004 -0.006569777 0.015346092 -0.002604654 -0.005033363 0.001257884 0.003838380 0.018892109 0.005511363 0.004778110 -0.017667348 -0.009803252 -0.004541630 -0.004269023 0.008190537 -0.001492307 -0.003024735 -0.001933428 0.002610954 0.010199387 -0.002803395 0.002650165 0.007251287 -0.002603883 0.002571705 -0.000351587 0.007828418 -0.001594292 -0.006401755 -0.007894851 0.001485677 -0.009545342 -0.008155696 -0.001358625 0.029213219 0.025308775 0.048702907 -0.000046853 -0.013821234 -0.001194672 0.000657167 0.004230749 0.000257844 -0.003445078 0.003354155 -0.000485701 -0.000502936 0.002554611 -0.000482619 -0.000725873 -0.000774629 0.000358702 0.005253776 0.002174250 0.000618099 -0.003219842 0.003921599 -0.000300134 -0.000280685 -0.004094933 0.001404250 -0.004492278 -0.000899428 -0.000278467 0.004982244 -0.004760477 0.004035652 0.004508784 0.004932937 0.006065394 0.005221087 0.005553294 -0.003676709 0.007387788 0.003421782 0.001353070 0.058302433 0.011687599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.333527222577 -766.333615027448 -0.000087804871 -766.333614033450 0.000000993998 -766.333615660705 -0.000001627255 -766.333689999133 -0.000074338427 -766.333689458156 0.000000540977 -766.333690270636 -0.000000812480 -766.333690303250 -0.000000032614 -766.333690358573 -0.000000055323 -766.333690359207 -0.000000000634 -766.333690359230 -0.000000000023 -766.333690359249 -0.000000000019 -766.333690359 12 7.625178904512e+02 -4.180380115304e+03 1.453706435126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813075 -18.744987 -9.988883 -9.968847 -9.967659 -9.935384 -9.927970 -9.925020 -9.924463 -9.923442 -9.918775 -9.917645 -9.910321 -9.908280 -9.905065 -9.902836 -9.899761 -9.897928 -0.989948 -0.934256 -0.808051 -0.776968 -0.740443 -0.716290 -0.700918 -0.670741 -0.662849 -0.640649 -0.601543 -0.564279 -0.557961 -0.544701 -0.509130 -0.495243 -0.479690 -0.456748 -0.453001 -0.438449 -0.430799 -0.411438 -0.404088 -0.398860 -0.389840 -0.382758 -0.375958 -0.368908 -0.359617 -0.355482 -0.342432 -0.337972 -0.327436 -0.320483 -0.304728 -0.302221 -0.295831 -0.288155 -0.267487 -0.257633 -0.225343 -0.210547 -0.190448 -0.183844 -0.103834 -0.068225 -0.044545 -0.015994 -0.004938 0.024178 0.034363 0.076681 0.081074 0.090150 0.107391 0.110405 0.126391 0.129389 0.130558 0.139554 0.145049 0.147703 0.153858 0.159636 0.171797 0.178099 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0.75421 0.58482 0.91710 0.94620 0.74074 0.11110 0.18391 0.23000 1.17449 0.81381 0.77367 0.38186 0.83470 0.88334 0.79358 -0.07453 0.02992 0.19564 1.17440 0.81392 0.75907 0.54120 0.94380 0.91333 0.74952 0.10132 0.09007 0.22230 1.17429 0.81407 0.74445 0.54569 0.94038 0.89883 0.81000 0.14207 0.05123 0.27187 1.17437 0.81400 0.75084 0.56288 0.91492 0.92835 0.77410 0.11190 0.15891 0.25239 1.17440 0.81412 0.75419 0.53181 0.91516 0.92525 0.76959 -0.00632 0.15460 0.23631 1.17442 0.81412 0.75525 0.54108 0.93594 0.91222 0.75513 0.13297 -0.00069 0.22473 1.17459 0.81387 0.78771 0.51874 0.92346 0.85874 0.71272 0.16027 0.14436 0.15585 1.17435 0.81430 0.74920 0.69035 0.71714 0.95357 0.96256 0.08216 0.20972 0.18070 0.51627 0.24448 0.51570 0.24577 0.51565 0.24148 0.51588 0.23321 0.51528 0.23500 0.51645 0.24491 0.51597 0.25298 0.51617 0.25491 0.51165 0.26006 0.51173 0.26110 0.51108 0.26131 0.51224 0.23597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.277469 -0.212590 0.174492 0.203966 0.437779 0.401545 0.079837 -0.477347 -0.479044 -0.456396 0.193523 -0.308920 -0.392864 -0.442659 -0.269109 -0.245158 -0.250302 -0.534045 0.239257 0.238534 0.242871 0.250911 0.249723 0.238633 0.231049 0.228923 0.228290 0.227164 0.227608 0.251796 0.00000 1.26473204e+00 1.48616489e+00 7.71514879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2146 3.7775 1.9610 5.3337 -71.5741 -101.6962 -110.4263 2.3158 4.5695 -5.5932 22.9914 -7.1306 -15.8608 2.3158 4.5695 -5.5932 95.0352 68.6876 -34.2059 -1.2918 5.6769 2.9733 21.2946 11.1384 6.3343 9.7261 -3372.9311 -1605.0612 -262.9089 -26.8862 -38.1703 3.0474 -83.8295 -176.0578 -26.5382 -891.5730 -779.2410 -356.0964 -22.7291 -57.0430 -11.4486 0 -766.3336904 9.776E-9 5.075E-5 17.0935672,-5.3014503,-11.792117,1.7217444,3.3973481,-4.1584026 C01 [X(C16H12O2)] 1.264732 1.4861649 0.7715149 @ 0.000048943 0.000138166 0.000119972 0.000036682 0.000017384 -0.000001609 -0.000056101 0.000081692 0.000122863 0.000024325 0.000051183 0.000006934 0.000029849 -0.000130535 -0.000014789 0.000018402 -0.000070362 -0.000008553 -0.000010668 -0.000258272 -0.000140618 -0.000062440 0.000044637 0.000004081 0.000013526 0.000075833 0.000009802 -0.000000009 0.000035333 0.000006161 0.000002522 0.000044558 -0.000115070 -0.000048339 -0.000013431 0.000022097 0.000067835 -0.000033665 0.000036385 -0.000008089 0.000013294 0.000003879 -0.000022428 0.000015887 -0.000013313 -0.000013386 0.000002625 0.000002801 0.000010492 0.000049724 0.000019398 0.000038744 0.000015124 -0.000025787 0.000024165 -0.000006925 -0.000002567 -0.000007602 -0.000013395 0.000002795 -0.000020601 0.000000149 -0.000000816 -0.000057770 0.000018842 -0.000038264 -0.000008569 -0.000026471 0.000008434 0.000013486 0.000014024 -0.000002812 0.000007905 0.000002622 0.000007157 0.000001091 0.000001131 0.000000034 -0.000028168 -0.000013979 -0.000003822 -0.000004562 -0.000033070 0.000001208 -0.000008594 -0.000017533 0.000000776 0.000019358 -0.000004568 -0.000006758 224.1699999999999 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000259308 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6618.inp" -scrdir="/scratch/" chk=000259308-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259308 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000059 0.013201 0.004558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.8221230198 204 480 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.945546 0.000000 3.740581 3.135820 0.000000 4.986730 3.202192 1.468774 0.000000 4.229967 4.485651 1.446529 2.487842 0.000000 6.245089 4.490413 2.516809 1.449085 2.848372 0.000000 2.411454 2.476424 1.456876 2.596812 2.484616 3.881623 0.000000 5.672737 5.477254 2.516202 2.871432 1.444379 2.446555 3.816904 0.000000 6.511518 5.466793 2.897573 2.509486 2.455369 1.443358 4.343222 1.378318 0.000000 3.716385 5.182504 2.489703 3.798120 1.426009 4.271480 2.848052 2.471116 3.738453 0.000000 1.400120 3.656549 2.486571 3.859926 2.830532 4.998811 1.435804 4.273153 5.146326 2.422163 0.000000 5.337637 2.798230 2.553683 1.430914 3.813326 2.458134 3.112643 4.285659 3.784581 5.003616 4.491221 0.000000 2.464196 4.885536 2.888622 4.342456 2.464457 5.167506 2.497610 3.764060 4.917217 1.394088 1.422067 5.286268 0.000000 7.476535 5.177123 3.827650 2.493693 4.275378 1.429529 5.081074 3.738433 2.481596 5.695805 6.303909 2.822056 6.570558 0.000000 6.721410 3.820751 3.833567 2.471985 4.944647 2.830696 4.507570 5.107192 4.268125 6.234964 5.890058 1.400444 6.638160 2.435617 0.000000 7.687083 4.909620 4.344032 2.875836 5.142507 2.460738 5.339680 4.897330 3.766369 6.538618 6.682861 2.453428 7.203232 1.398382 1.423951 0.000000 2.696423 1.265412 2.632278 3.240093 3.862271 4.623068 1.491136 5.080946 5.372211 4.280776 2.451971 3.187241 3.766925 5.577082 4.461129 5.518928 0.000000 1.467322 5.363926 4.955557 6.300723 5.129720 7.467756 3.761130 6.529336 7.542807 4.248482 2.469434 6.759032 2.857512 8.765028 8.150510 9.069664 4.132933 0.000000 6.245463 6.472630 3.492232 3.966535 2.187555 3.448997 4.664873 1.096247 2.157275 2.665976 4.863308 5.377357 4.058550 4.629848 6.172113 5.870518 5.992903 6.906443 0.000000 7.587066 6.451099 3.992624 3.491917 3.456864 2.191864 5.435824 2.157798 1.096005 4.627360 6.212008 4.644996 5.887793 2.689572 4.879962 4.082675 6.434265 8.579294 2.505659 0.000000 4.614149 6.246536 3.472899 4.654440 2.173905 4.868207 3.943219 2.662359 4.037321 1.096440 3.419881 5.939007 2.158816 6.261492 7.094559 7.244952 5.364985 4.897747 2.386808 4.737801 0.000000 4.738614 2.225461 2.794472 2.185766 4.192211 3.451794 2.815211 4.951952 4.676339 5.169107 4.140064 1.088438 5.160224 3.909755 2.146220 3.429595 2.557845 6.187017 6.025500 5.612132 6.191149 0.000000 2.733978 5.803447 3.980330 5.430083 3.451097 6.221548 3.489476 4.631119 5.869861 2.160715 2.196231 6.350674 1.092697 7.631126 7.708927 8.284138 4.625297 2.524152 4.732886 6.785765 2.486802 6.166719 0.000000 8.409379 6.207855 4.693092 3.477919 4.888017 2.178310 6.025573 4.053391 2.682184 6.279248 7.176887 3.918212 7.293596 1.096472 3.436205 2.170737 6.598330 9.645872 4.759136 2.422767 6.693515 5.005739 8.321937 0.000000 7.198472 4.104794 4.712616 3.457150 5.917993 3.925365 5.161059 6.173836 5.361058 7.147013 6.534365 2.161142 7.416234 3.427276 1.095128 2.186759 4.866315 8.647570 7.243775 5.954543 8.052386 2.460959 8.463790 4.342303 0.000000 8.742096 5.796484 5.439459 3.971214 6.209219 3.455828 6.412286 5.865458 4.648305 7.612391 7.767036 3.443216 8.297205 2.170448 2.190028 1.095563 6.504810 10.137920 6.786170 4.776181 8.286671 4.327326 9.376752 2.510307 2.520736 0.000000 2.157598 2.051708 3.546826 4.313964 4.618394 5.700973 2.176704 5.938937 6.370783 4.740616 2.522700 4.229068 3.918824 6.682263 5.480791 6.597783 1.110331 3.483442 6.769123 7.444971 5.795097 3.472630 4.570526 7.703378 5.782223 7.566590 0.000000 2.132915 6.048911 5.203365 6.553290 5.214542 7.654677 4.173828 6.562673 7.640996 4.209552 2.817878 7.060095 2.860950 8.967199 8.440912 9.319781 4.787259 1.106295 6.852776 8.650109 4.731358 6.527689 2.311093 9.815177 8.960488 10.389498 4.262308 0.000000 2.135541 5.715278 5.169877 6.580269 5.148215 7.637589 4.095463 6.472780 7.563704 4.142496 2.781851 7.198426 2.841425 8.983916 8.594935 9.409236 4.533490 1.106401 6.736858 8.553764 4.651806 6.736110 2.347983 9.801388 9.173832 10.490911 3.956924 1.812641 0.000000 2.044804 5.655244 5.770021 7.030852 6.106588 8.281956 4.452071 7.528419 8.474796 5.312906 3.332971 7.316646 3.927213 9.521245 8.678988 9.703205 4.497952 1.099523 7.959144 9.531610 5.993094 6.620217 3.618484 10.450434 9.064434 10.745279 3.632295 1.802580 1.805234 0.000000 C16H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,15,14,12,9,8,10,13,17,6,5,4,7,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:30OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s5;s1s7;s4;s10s11;s6;s12;s14s15;s2s7;s1;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8033069 0.3117035 0.2326895 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= 8778 NPrTT= 45564 LenC2= 7983 LenP2D= 26786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -766.094459397461 -766.124996175411 -0.030536777950 -766.045729332349 0.079266843061 -766.150181658731 -0.104452326382 -766.300847155578 -0.150665496847 -766.327815945603 -0.026968790025 -766.332003683046 -0.004187737442 -766.333324826648 -0.001321143603 -766.333552253004 -0.000227426356 -766.333568112064 -0.000015859060 -766.333571868525 -0.000003756461 -766.333701244502 -0.000129375977 -766.333701334195 -0.000000089693 -766.333701457803 -0.000000123608 -766.333701547640 -0.000000089837 -766.333701568496 -0.000000020856 -766.333701569654 -0.000000001158 -766.333701569845 -0.000000000191 -766.333701569899 -0.000000000054 -766.333701569871 0.000000000028 -766.333701570 20 7.625178179737e+02 -4.180379945485e+03 1.453706302922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 9.92D+02 1.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.17D+02 2.54D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.43D+00 1.05D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 5.75D-04 1.87D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.62D-07 3.60D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 2.91D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 4.00D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.416 -14.995 207.202 3.752 5.669 81.522 623.022 -62.498 502.183 23.459 9.387 136.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1963.300S 2018-02-21T05:45:08.000+01:00 -18.81308 -18.74500 -9.98888 -9.96885 -9.96766 -9.93539 -9.92796 -9.92502 -9.92446 -9.92344 -9.91879 -9.91765 -9.91032 -9.90828 -9.90507 -9.90284 -9.89976 -9.89793 -0.98995 -0.93426 -0.80805 -0.77697 -0.74044 -0.71629 -0.70092 -0.67074 -0.66285 -0.64065 -0.60154 -0.56428 -0.55796 -0.54470 -0.50913 -0.49524 -0.47969 -0.45675 -0.45300 -0.43845 -0.43080 -0.41144 -0.40409 -0.39886 -0.38984 -0.38276 -0.37596 -0.36891 -0.35962 -0.35548 -0.34243 -0.33798 -0.32744 -0.32049 -0.30473 -0.30222 -0.29583 -0.28816 -0.26749 -0.25764 -0.22534 -0.21055 -0.19045 -0.18385 -0.10384 -0.06822 -0.04455 -0.01600 -0.00494 0.02418 0.03436 0.07668 0.08107 0.09015 0.10738 0.11041 0.12639 0.12938 0.13055 0.13955 0.14504 0.14770 0.15386 0.15963 0.17179 0.17810 0.18135 0.20129 0.21046 0.21435 0.22062 0.22657 0.22822 0.23242 0.24539 0.24802 0.26159 0.26544 0.28100 0.28220 0.28733 0.29481 0.30485 0.31025 0.31456 0.32154 0.32554 0.33518 0.33699 0.34483 0.35700 0.36137 0.36879 0.37073 0.37735 0.38035 0.38288 0.38892 0.39565 0.40947 0.41164 0.41398 0.41965 0.42303 0.42649 0.43750 0.44613 0.45152 0.46151 0.47751 0.48567 0.49010 0.50575 0.52999 0.54180 0.55679 0.56488 0.58610 0.59460 0.60115 0.60689 0.61559 0.63270 0.65011 0.66273 0.69559 0.70140 0.70723 0.73446 0.76142 0.77603 0.78334 0.78893 0.81468 0.81979 0.84467 0.85919 0.87953 0.89523 0.93147 0.93669 0.94370 0.95805 0.97193 0.98185 1.00375 1.01131 1.02858 1.03590 1.04834 1.07438 1.09489 1.12857 1.14563 1.17063 1.18375 1.19035 1.23221 1.23688 1.26433 1.29293 1.32366 1.33680 1.39782 1.44701 1.49133 1.71161 1.77710 22.24251 22.45648 22.49440 22.50141 22.54048 22.56283 22.58333 22.59291 22.63667 22.68459 22.69214 22.71935 22.75662 22.77507 22.77805 22.79573 41.53594 41.56352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.277450 -0.212554 0.174255 0.203932 0.438075 0.401569 0.079855 -0.477341 -0.479031 -0.456408 0.193335 -0.308817 -0.392738 -0.442738 -0.269135 -0.245136 -0.250405 -0.534015 0.239240 0.238512 0.242870 0.250904 0.249727 0.238651 0.231072 0.228920 0.228299 0.227165 0.227602 0.251786 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 17 18 O O C C C C C C C C C C C C C C C C -0.277450 -0.212554 0.174255 0.203932 0.438075 0.401569 0.079855 -0.238101 -0.240519 -0.213538 0.193335 -0.057912 -0.143011 -0.204087 -0.038063 -0.016217 -0.022106 0.172539 0.00000 -1.34198309e+00 1.50089572e+00 -5.90687729e-01 2.99416040e+02 -1.49954911e+01 2.07201597e+02 3.75188372e+00 5.66932270e+00 8.15222393e+01 -7.7765 -0.0009 -0.0008 -0.0005 1.0594 4.3141 52.7556 76.6359 93.3884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7508 76.6343 93.3866 105.7436 113.5879 185.0198 190.4624 223.5354 238.3771 246.8050 279.4557 326.2958 345.7092 397.1354 423.8361 437.6771 456.5840 482.8880 511.3936 527.4482 572.9076 581.5566 627.2590 636.6940 664.9751 687.1133 728.8644 743.0009 755.4927 798.8067 803.3220 817.9245 843.0267 870.7032 876.7639 949.7675 957.4497 976.4049 979.4258 984.0650 989.5840 1003.4979 1042.5621 1084.2724 1110.0541 1129.6102 1146.9645 1163.5487 1178.4803 1180.2902 1224.4484 1234.2399 1239.8078 1269.6042 1309.7392 1360.2157 1377.4374 1402.7464 1409.4475 1419.2345 1431.6038 1442.1931 1450.8903 1469.8329 1474.7126 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