Gaussian 09 GINC-KIMIK2032 CBGUSER 000196991 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,15,19,13,16,12,11,4,7,17,14,18,10,8,5,3,6,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34O1OC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s6s7;s8;s6;s8s11;s5;s10;s13s14;s10;s14;s2s17;s16s18;s2;s4;s4;s7;s7;s11;s12;s13;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32107.inp" -scrdir="/scratch/" chk=000196991.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 000196991 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 9 18 20 4 5 6 7 21 22 8 13 9 11 9 23 24 10 12 14 16 12 25 26 15 27 15 17 28 19 29 18 30 19 31 32 33 34 1.2053 1.3749 1.4485 1.5079 1.4097 1.3998 1.543 1.1061 1.106 1.4241 1.4469 1.4849 1.4021 1.5312 1.1042 1.1042 1.4565 1.4208 1.4212 1.4181 1.3853 1.0914 1.0906 1.3547 1.0903 1.4507 1.4092 1.0897 1.3822 1.0942 1.3947 1.0877 1.415 1.0848 1.0936 1.0936 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 4 4 5 3 3 3 7 7 21 3 3 8 3 3 9 4 4 4 9 9 23 5 5 10 1 1 6 8 8 14 6 6 12 8 8 11 5 5 15 10 10 15 13 13 14 10 10 19 14 14 18 2 2 17 16 16 18 2 2 2 32 32 33 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 20 5 6 6 7 21 22 21 22 22 8 13 13 9 11 11 9 23 24 23 24 24 10 12 12 6 7 7 14 16 16 12 25 25 11 26 26 15 27 27 15 17 17 14 28 28 19 29 29 18 30 30 17 19 19 18 31 31 32 33 34 33 34 34 118.1645 127.9398 111.2371 120.8231 105.1057 111.2576 111.2627 111.4015 111.4036 106.5088 118.1642 122.0093 119.8265 110.31 121.2337 128.4563 106.385 112.2069 112.2093 110.1668 110.1692 105.7551 118.9195 119.6504 121.4301 127.9114 125.1264 106.9622 119.6321 121.7991 118.5688 118.6574 119.7208 121.6218 121.4712 119.0096 119.5191 121.1788 117.7872 121.034 119.586 120.2002 120.2138 120.8572 121.4807 117.6621 121.7858 118.8805 119.3338 119.2055 120.9946 119.8 113.2502 125.012 121.7379 118.5019 120.4588 121.0393 110.372 110.3727 101.6525 112.1048 110.9368 110.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 20 20 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 13 13 3 3 8 8 3 3 11 11 3 3 9 9 4 4 23 23 24 24 5 5 12 12 5 5 10 10 8 8 16 16 8 8 14 14 6 6 25 25 5 5 27 27 10 10 17 17 10 10 15 15 10 10 29 29 14 14 30 30 2 2 17 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 17 19 32 33 34 7 21 22 7 21 22 8 13 8 13 9 11 9 11 9 23 24 9 23 24 9 23 24 10 12 10 12 15 27 15 27 1 7 1 7 12 25 12 25 1 6 1 6 1 6 14 16 14 16 11 26 11 26 15 17 15 17 19 29 19 29 8 26 8 26 14 28 14 28 13 28 13 28 18 30 18 30 18 31 18 31 2 19 2 19 16 31 16 31 179.9982 -0.0023 62.2426 -62.2355 -179.9965 179.9894 -59.3091 59.2827 -0.0109 120.6906 -120.7176 179.9989 -0.0014 -0.0008 179.9989 0.0022 -179.9979 -179.9981 0.0019 0.0149 -120.5273 120.5613 -120.5918 118.8661 -0.0453 120.6288 0.0866 -118.8248 179.9991 -0.0006 -0.0006 179.9996 -179.9992 0.001 0.0005 -179.9993 -179.9978 0.0076 0.0023 -179.9923 -0.0013 179.9979 179.9986 -0.0022 179.9912 -0.014 -58.1605 121.8343 58.1388 -121.8664 0.0004 -179.9992 -179.9998 0.0005 0.0012 -179.9983 -179.9986 0.0019 -0.0001 179.9999 179.9996 -0.0004 -180.0 0.0 0.0004 -179.9997 -0.0002 179.9993 -179.9994 0.0001 -0.0001 179.9999 179.9997 -0.0003 -0.0001 179.9999 179.9999 -0.0001 0.0002 -179.9999 -179.9998 0.0001 -0.0001 -179.9997 180.0 0.0003 179.9997 0.0001 -0.0003 -179.9998 -179.9997 0.0 -0.0002 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9548 LenP2D= 31307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.67D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00602 0.01051 0.01290 0.01367 0.01569 0.01575 0.01666 0.01710 0.01739 0.01758 0.01788 0.01974 0.01988 0.01990 0.02015 0.02024 0.02034 0.02061 0.02076 0.02084 0.02094 0.02168 0.02180 0.02258 0.03783 0.03959 0.05416 0.05811 0.08337 0.08343 0.08606 0.09900 0.10615 0.10806 0.14641 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16107 0.16534 0.21503 0.22368 0.22675 0.22766 0.23487 0.24184 0.24545 0.24679 0.24782 0.24969 0.25000 0.25003 0.25708 0.27028 0.28086 0.29285 0.30687 0.31905 0.33021 0.33025 0.33221 0.33229 0.33862 0.34381 0.34402 0.34462 0.34654 0.34780 0.34825 0.34885 0.35088 0.35517 0.35739 0.36852 0.37286 0.38779 0.39469 0.39991 0.40222 0.40841 0.42549 0.43067 0.43473 0.44395 0.44795 0.45981 0.47163 0.48821 0.52258 0.52564 0.83148 RFO step: Lambda=-2.10769011D-06. 1 2 3 0.00124695 0.00000102 0.00000000 0.00000062 0.00000006 0.00000006 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 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.38310 2.64824 2.77065 2.88343 2.69597 2.65548 2.94007 2.09103 2.09102 2.73413 2.73354 2.80506 2.68821 2.92174 2.08822 2.08821 2.76468 2.71556 2.73424 2.69627 2.64055 2.06897 2.06684 2.60879 2.07019 2.73494 2.68598 2.07139 2.64721 2.06697 2.65281 2.06891 2.69888 2.06705 2.09255 2.09255 2.07807 2.05838 2.23332 1.94471 2.10516 1.82633 1.93990 1.93995 1.95034 1.95038 1.85896 2.07114 2.11970 2.09235 1.92761 2.11821 2.23737 1.85421 1.96939 1.96944 1.90372 1.90378 1.86234 2.07413 2.07499 2.13407 2.21732 2.19394 1.87192 2.08646 2.14822 2.04850 2.07203 2.08743 2.12372 2.12484 2.08878 2.06957 2.11464 2.07077 2.09778 2.08694 2.09841 2.09783 2.11184 2.10619 2.06515 2.13214 2.09495 2.05609 2.10820 2.10050 2.07448 2.02375 2.16999 2.08944 2.08967 2.08358 2.10994 1.94354 1.94354 1.83216 1.91504 1.91394 1.91394 3.14157 -0.00003 1.07182 -1.07178 -3.14157 3.14151 -1.03379 1.03355 -0.00012 2.10777 -2.10807 3.14156 -0.00003 0.00000 -3.14159 0.00005 -3.14155 -3.14157 0.00001 0.00013 -2.08504 2.08541 -2.10081 2.09720 -0.01553 2.10116 0.01598 -2.09675 3.14159 -0.00001 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14146 0.00004 0.00014 -3.14155 -0.00002 3.14158 3.14157 -0.00002 3.14139 -0.00011 -1.01423 2.12746 1.01373 -2.12777 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00008 -0.00023 -0.00005 -0.00005 -0.00007 0.00017 0.00015 0.00000 0.00000 0.00002 -0.00004 -0.00029 0.00008 -0.00023 -0.00006 -0.00006 0.00007 0.00010 0.00003 0.00015 -0.00017 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00012 -0.00003 0.00002 0.00000 0.00004 -0.00011 -0.00035 0.00001 -0.00011 -0.00011 -0.00002 -0.00035 -0.00003 -0.00006 0.00009 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00010 -0.00005 0.00001 -0.00011 0.00009 0.00000 -0.00004 -0.00004 0.00006 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00016 0.00010 -0.00001 0.00007 -0.00006 0.00002 -0.00009 0.00007 0.00006 -0.00012 0.00006 0.00003 0.00004 -0.00007 -0.00005 -0.00008 0.00013 0.00005 -0.00010 0.00004 0.00013 -0.00009 -0.00003 -0.00005 0.00000 0.00005 0.00011 -0.00033 0.00022 -0.00015 0.00013 0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00003 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 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 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 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-0.00061 0.00060 0.00033 -0.00069 0.00036 0.00008 0.00047 -0.00055 -0.00026 -0.00029 0.00055 0.00025 -0.00072 0.00048 0.00066 -0.00037 -0.00029 -0.00010 -0.00016 0.00026 0.00038 -0.00116 0.00078 -0.00077 0.00060 0.00017 0.00006 0.00006 0.00039 -0.00016 -0.00017 -0.00017 0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00005 0.00000 -0.00007 -0.00002 0.00004 -0.00003 0.00006 0.00004 0.00001 0.00000 -0.00009 -0.00006 -0.00006 -0.00003 0.00011 -0.00052 0.00068 0.00009 -0.00054 0.00066 0.00010 -0.00053 0.00066 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00032 0.00017 -0.00035 0.00013 0.00002 0.00000 0.00006 0.00003 0.00031 -0.00017 0.00010 -0.00037 0.00055 0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 2.38357 2.64797 2.77048 2.88334 2.69585 2.65587 2.94062 2.09100 2.09100 2.73419 2.73321 2.80383 2.68840 2.92072 2.08800 2.08800 2.76476 2.71585 2.73444 2.69661 2.64009 2.06887 2.06676 2.60885 2.07011 2.73474 2.68627 2.07128 2.64720 2.06694 2.65278 2.06861 2.69802 2.06706 2.09222 2.09222 2.07802 2.05704 2.23313 1.94448 2.10558 1.82611 1.93998 1.94000 1.95046 1.95048 1.85884 2.07093 2.12012 2.09214 1.92766 2.11781 2.23772 1.85411 1.96890 1.96894 1.90451 1.90453 1.86199 2.07432 2.07484 2.13403 2.21752 2.19324 1.87242 2.08642 2.14855 2.04822 2.07204 2.08682 2.12432 2.12517 2.08808 2.06993 2.11472 2.07123 2.09723 2.08668 2.09812 2.09839 2.11209 2.10547 2.06563 2.13281 2.09458 2.05580 2.10811 2.10034 2.07474 2.02413 2.16883 2.09022 2.08890 2.08418 2.11010 1.94361 1.94360 1.83255 1.91488 1.91376 1.91377 3.14157 -0.00002 1.07176 -1.07172 -3.14158 3.14145 -1.03379 1.03348 -0.00013 2.10781 -2.10811 -3.14157 0.00001 0.00001 -3.14159 -0.00004 3.14157 3.14155 -0.00001 0.00025 -2.08555 2.08610 -2.10072 2.09666 -0.01488 2.10125 0.01545 -2.09608 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14141 0.00020 -0.00021 -3.14141 0.00001 3.14158 -3.14156 0.00002 -3.14149 -0.00028 -1.01413 2.12709 1.01427 -2.12770 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14157 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000075 0.007959 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121851e-06 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 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 9 18 20 4 5 6 7 21 22 8 13 9 11 9 23 24 10 12 14 16 12 25 26 15 27 15 17 28 19 29 18 30 19 31 32 33 34 1.2611 1.4014 1.4662 1.5258 1.4266 1.4052 1.5558 1.1065 1.1065 1.4468 1.4465 1.4844 1.4225 1.5461 1.105 1.105 1.463 1.437 1.4469 1.4268 1.3973 1.0949 1.0937 1.3805 1.0955 1.4473 1.4214 1.0961 1.4008 1.0938 1.4038 1.0948 1.4282 1.0938 1.1073 1.1073 1.0997 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 18 4 4 5 3 3 3 7 7 21 3 3 8 3 3 9 4 4 4 9 9 23 5 5 10 1 1 6 8 8 14 6 6 12 8 8 11 5 5 15 10 10 15 13 13 14 10 10 19 14 14 18 2 2 17 16 16 18 2 2 2 32 32 33 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 20 5 6 6 7 21 22 21 22 22 8 13 13 9 11 11 9 23 24 23 24 24 10 12 12 6 7 7 14 16 16 12 25 25 11 26 26 15 27 27 15 17 17 14 28 28 19 29 29 18 30 30 17 19 19 18 31 31 32 33 34 33 34 34 117.9368 127.9597 111.4235 120.6167 104.6408 111.1481 111.1509 111.7463 111.7483 106.5108 118.6674 121.4496 119.883 110.444 121.3644 128.1916 106.2384 112.8376 112.8405 109.0748 109.0786 106.7043 118.8386 118.8884 122.2729 127.043 125.7037 107.2533 119.5456 123.084 117.3704 118.7188 119.6011 121.6801 121.7442 119.6782 118.5776 121.1602 118.6462 120.1937 119.5729 120.23 120.1971 120.9997 120.6759 118.3244 122.1629 120.032 117.8051 120.7911 120.35 118.8589 115.9524 124.3313 119.7163 119.7293 119.3801 120.8906 111.3567 111.3567 104.975 109.7238 109.6605 109.6605 -DE/DX = -0.0004|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 20 20 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 13 13 3 3 8 8 3 3 11 11 3 3 9 9 4 4 23 23 24 24 5 5 12 12 5 5 10 10 8 8 16 16 8 8 14 14 6 6 25 25 5 5 27 27 10 10 17 17 10 10 15 15 10 10 29 29 14 14 30 30 2 2 17 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 17 19 32 33 34 7 21 22 7 21 22 8 13 8 13 9 11 9 11 9 23 24 9 23 24 9 23 24 10 12 10 12 15 27 15 27 1 7 1 7 12 25 12 25 1 6 1 6 1 6 14 16 14 16 11 26 11 26 15 17 15 17 19 29 19 29 8 26 8 26 14 28 14 28 13 28 13 28 18 30 18 30 18 31 18 31 2 19 2 19 16 31 16 179.9986 -0.0016 61.4109 -61.4083 -179.9987 179.9952 -59.2317 59.2182 -0.0067 120.7664 -120.7837 -180.002 -0.0016 0.0 -179.9996 0.0029 180.0025 180.0012 0.0008 0.0076 -119.4639 119.4855 -120.3677 120.1607 -0.8899 120.3874 0.9159 -120.1348 179.9997 -0.0006 -0.0007 -180.001 -180.0001 0.0001 0.0003 -179.9995 180.0078 0.0023 0.0082 -179.9974 -0.001 179.9995 -180.0014 -0.0009 -180.0117 -0.0063 -58.1112 121.8942 58.0823 -121.9123 0.0006 -179.9995 -179.9991 0.0009 0.0004 -179.9995 -179.9999 0.0001 -0.0002 179.9998 179.9999 -0.0002 -179.9998 0.0004 0.0001 -179.9997 0.0004 180.0003 -180.0001 -0.0002 0.0001 -180.0 -180.0001 -0.0001 -0.0002 -180.0001 179.9999 -0.0001 0.0 -179.9999 -180.0 0.0 0.0 -179.9999 179.9999 0.0 180.0 0.0002 -0.0001 -179.9999 180.0 -0.0001 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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8.641695 4.700657 8.653145 3.481952 7.176479 5.993799 4.095814 2.188940 2.719768 3.913464 1.094821 2.157061 3.436155 4.026207 7.147081 7.146952 9.269133 9.269376 8.149334 6.222511 4.794499 2.465206 5.006668 0.000000 9.545341 2.788689 7.166347 8.585235 5.949036 7.357942 9.548135 4.698537 8.832725 3.455973 6.424491 5.043087 6.205158 3.933201 5.380466 2.159243 3.445146 2.200057 1.093836 2.588481 8.851148 8.851146 10.245821 10.246100 6.942535 4.447851 7.280983 5.979077 2.447739 4.344754 0.000000 11.650462 2.135017 8.991612 10.298189 7.664476 9.375659 11.413506 6.610077 10.854021 5.221982 8.567332 7.180661 7.575858 5.144989 6.473420 4.222721 4.091572 2.784766 2.884378 1.107329 10.532363 10.378746 12.030554 12.163564 9.151938 6.683128 8.562545 6.734401 4.718161 4.524287 2.385851 0.000000 11.650411 2.135017 8.991576 10.298146 7.664441 9.375624 11.413487 6.610043 10.853990 5.221951 8.567294 7.180624 7.575823 5.144959 6.473387 4.222698 4.091546 2.784747 2.884362 1.107329 10.378719 10.532275 12.163287 12.030830 9.151899 6.683090 8.562510 6.734369 4.718141 4.524263 2.385853 1.811075 0.000000 12.798747 2.047468 9.890433 11.092725 8.496559 10.437849 12.327535 7.605705 11.914899 6.149552 9.756479 8.362570 8.162305 5.731545 6.909254 5.361748 4.425529 3.329383 3.967544 1.099667 11.165992 11.165933 12.998045 12.998319 10.428774 7.975915 9.060077 6.928142 6.022013 4.489636 3.682639 1.804112 1.804113 0.000000 1.1366204 0.1560417 0.1375655 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9504 LenP2D= 31116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.389221778464 -843.445980248674 -0.056758470209 -843.583555689438 -0.137575440764 -843.101106089120 0.482449600318 -843.625469633303 -0.524363544183 -843.668861147778 -0.043391514475 -843.669605195338 -0.000744047560 -843.669694718136 -0.000089522798 -843.669715083511 -0.000020365375 -843.669717250479 -0.000002166968 -843.669821549132 -0.000104298654 -843.669821802263 -0.000000253131 -843.669821749167 0.000000053096 -843.669821948748 -0.000000199581 -843.669821955853 -0.000000007105 -843.669821956154 -0.000000000301 -843.669821956238 -0.000000000084 -843.669821956223 0.000000000015 -843.669821956 18 8.404194682272e+02 -4.742929914379e+03 1.669580836753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89086727e+00 4.42084917e-01 -1.05194339e-04 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 8 8 6 6 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 1 1 -0.055205185 -0.063936460 0.000010723 0.010021784 0.005955428 -0.000000028 -0.005436552 -0.000581407 -0.000003625 -0.001405051 0.010397709 0.000010530 0.001888913 0.008645649 -0.000000343 -0.005916012 0.007828652 0.000002716 -0.004263284 0.010055790 0.000000416 0.009737941 -0.003120389 -0.000000601 0.048483351 0.052989101 -0.000015963 -0.007992032 -0.010345434 0.000000995 -0.002543383 -0.013244775 0.000002921 0.004585456 -0.006507845 0.000000858 -0.022393595 -0.001948476 0.000001484 -0.001052962 0.015681143 -0.000000947 0.021367081 -0.001452524 -0.000000442 -0.011885167 -0.006266307 0.000001480 -0.007781494 -0.001875355 0.000000384 0.000440595 0.008862092 -0.000001318 0.007312881 -0.000645051 -0.000000352 0.007064866 0.011906338 -0.000001782 0.000671181 0.000925275 -0.000061041 0.000674117 0.000929942 0.000051843 -0.000470228 -0.001763485 -0.001046359 -0.000473429 -0.001760952 0.001048831 -0.001143793 -0.002425825 -0.000000506 -0.001421679 -0.002364862 -0.000000248 -0.001279771 0.003555447 -0.000000404 0.001316289 0.004220560 -0.000000359 0.003244191 -0.000110684 -0.000000326 0.002665026 0.002892518 -0.000000367 0.003258510 -0.004946039 0.000000218 0.001542645 -0.007415877 -0.005184084 0.001542067 -0.007414618 0.005185488 0.004846726 -0.006719277 0.000000212 0.063936460 0.012336239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.680459380024 -843.680487445317 -0.000028065293 -843.680474287229 0.000013158088 -843.680506913447 -0.000032626217 -843.680610743546 -0.000103830099 -843.680610569130 0.000000174415 -843.680611117833 -0.000000548702 -843.680611169178 -0.000000051346 -843.680611208651 -0.000000039473 -843.680611209457 -0.000000000807 -843.680611209632 -0.000000000175 -843.680611209652 -0.000000000020 -843.680611210 12 8.394741458241e+02 -4.711171798729e+03 1.654240964512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.802528 -18.744532 -9.979287 -9.975727 -9.959877 -9.931547 -9.928361 -9.926880 -9.925377 -9.924989 -9.920341 -9.919992 -9.915602 -9.914968 -9.914890 -9.914636 -9.913520 -9.911125 -9.909858 -9.905697 -0.978138 -0.937981 -0.815035 -0.791770 -0.753825 -0.738671 -0.706377 -0.695133 -0.673956 -0.653992 -0.639332 -0.613008 -0.579298 -0.566782 -0.564431 -0.522777 -0.512990 -0.491477 -0.466319 -0.456777 -0.449576 -0.428293 -0.428004 -0.421964 -0.419793 -0.399515 -0.394203 -0.393235 -0.380886 -0.370997 -0.368086 -0.360526 -0.353755 -0.349404 -0.342613 -0.340240 -0.330810 -0.328363 -0.312455 -0.312025 -0.298045 -0.289221 -0.285061 -0.280824 -0.247601 -0.239091 -0.203317 -0.194899 -0.193129 -0.091021 -0.079830 -0.050053 -0.025936 0.001767 0.034029 0.039389 0.080141 0.081036 0.084076 0.086096 0.086193 0.102229 0.113592 0.121910 0.132115 0.137325 0.138889 0.145873 0.153475 0.159781 0.160432 0.164493 0.173807 0.178668 0.187934 0.190749 0.206520 0.213319 0.217776 0.221727 0.222442 0.236837 0.241607 0.245942 0.255127 0.261529 0.263866 0.271337 0.277340 0.284224 0.288401 0.289074 0.294935 0.300682 0.304446 0.315675 0.319235 0.321686 0.333142 0.335183 0.341468 0.346585 0.353349 0.359088 0.359435 0.364667 0.368552 0.376785 0.387958 0.388038 0.393937 0.401153 0.403500 0.407867 0.407894 0.417116 0.423726 0.431341 0.439656 0.444490 0.464457 0.473967 0.474780 0.479721 0.492400 0.498280 0.516318 0.523563 0.537041 0.544860 0.551768 0.562411 0.574824 0.585553 0.602814 0.611428 0.617646 0.634870 0.644344 0.676703 0.693820 0.709614 0.715154 0.732734 0.739362 0.769246 0.777022 0.788357 0.806591 0.831971 0.852325 0.858286 0.881207 0.892548 0.899034 0.933645 0.945871 0.962346 0.969555 0.978741 0.989799 0.991255 1.014554 1.024540 1.036757 1.041154 1.045057 1.077815 1.081633 1.102529 1.119205 1.149029 1.161145 1.168320 1.177671 1.189882 1.236552 1.244014 1.277165 1.283741 1.316492 1.362653 1.411530 1.439990 1.487110 1.503356 1.696954 1.782102 22.245215 22.441184 22.499549 22.503668 22.534410 22.558695 22.583904 22.591455 22.616604 22.652501 22.677227 22.693415 22.721977 22.750624 22.756106 22.775994 22.784822 22.833310 41.549376 41.561726 29.116440 29.117113 15.955628 15.956455 15.958306 15.953626 15.953491 15.952330 15.953015 15.952706 15.953966 15.953938 15.953364 15.954006 15.956874 15.954109 15.954031 15.951217 15.952689 15.955907 2.541081 2.640931 1.484781 1.517824 1.539082 1.511878 1.597843 1.669892 1.619950 1.631297 1.650193 1.615520 1.548858 1.398721 1.555077 1.428638 1.584717 1.428302 1.239481 1.501990 1.535166 0.892988 1.372746 1.162387 1.426410 1.424819 1.496708 1.363227 1.348435 1.379604 0.925589 1.454916 1.528696 1.210483 1.794488 1.093773 1.536816 1.547356 1.282383 1.674173 1.786453 1.327459 1.844663 1.323953 1.248979 1.459393 1.251574 1.619312 2.308853 1.691653 1.431363 1.450290 1.717297 1.558402 1.914347 1.787670 1.277709 1.140548 1.279801 1.045217 1.688706 1.240825 1.239780 1.255425 1.107311 1.330031 1.636273 1.641817 1.302038 1.568152 1.273483 1.482780 1.385458 1.453094 1.410708 1.308287 1.770083 1.140304 1.559323 1.192068 1.110613 1.595840 1.395852 1.499030 1.410657 1.613284 1.634600 1.291529 1.345649 1.664979 1.337266 1.932971 1.547901 1.282174 1.827602 1.812129 1.395814 2.085625 1.737193 1.434180 2.054095 1.750125 1.487970 2.058411 1.362224 2.255771 2.158789 1.382791 1.794680 1.428860 2.089070 1.216713 2.145483 2.100917 1.417228 2.121729 2.228405 2.397823 2.425370 2.015885 1.495583 1.390345 2.246719 2.173734 2.300688 1.507170 2.542952 1.567436 2.338983 2.075726 1.559080 2.780589 2.429056 2.860216 2.674526 1.559603 2.648026 2.610834 2.994497 2.363770 3.176098 2.158440 1.993641 2.666143 2.379870 2.456588 2.755342 2.652443 2.329420 2.369543 2.439251 2.749952 2.550086 2.662564 2.647022 2.843129 2.916649 2.757961 2.812310 2.902012 2.923991 2.834598 2.913382 2.769370 2.498217 3.000732 2.508906 2.830503 2.784373 2.886656 2.911817 2.782927 2.736473 2.704261 2.889782 3.102633 2.829573 3.173326 2.825766 2.999000 2.958184 2.861842 2.904752 2.871948 2.844265 2.953947 5.176100 5.357169 57.413348 57.408428 57.407960 57.391229 57.410706 57.400904 57.407403 57.406461 57.410817 57.412785 57.386598 57.397671 57.399474 57.398672 57.402495 57.391995 57.386144 57.389632 105.841547 105.843265 8.394741458241D+02 PT1259.900S 2017-10-30T21:19:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C 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 H H -0.160408 -0.253751 0.123826 -0.522923 0.276280 0.152742 -0.541562 0.292117 -0.023074 0.157388 -0.470344 -0.412004 -0.441941 0.464113 -0.489040 -0.331634 -0.607240 0.333481 -0.414565 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85915 0.97700 0.85821 1.21520 1.18203 0.96960 0.33721 0.31836 0.35384 1.13233 0.85936 0.94557 0.90072 0.97997 1.13972 1.30959 0.18362 0.33136 0.47911 1.17441 0.81362 0.75475 0.45808 0.92381 0.91603 0.73367 -0.08719 -0.01198 0.21691 1.17423 0.81420 0.72048 0.65472 0.84966 0.90248 0.93075 0.07737 0.16315 0.23181 1.17430 0.81375 0.74758 0.49133 0.91931 0.91340 0.78817 -0.13218 -0.20241 0.21032 1.17432 0.81377 0.75173 0.46986 0.90957 0.92590 0.78850 -0.04759 -0.19033 0.23491 1.17426 0.81416 0.72313 0.65475 0.89015 0.85772 0.93197 0.12401 0.11111 0.25083 1.17436 0.81372 0.75222 0.48045 0.91456 0.91998 0.75977 -0.13496 -0.17526 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0.24850 0.50736 0.24064 0.50736 0.24063 0.51185 0.21729 0.51919 0.25478 0.51728 0.23892 0.51563 0.24430 0.51875 0.25851 0.51155 0.22250 0.51544 0.24038 0.51170 0.26554 0.51170 0.26554 0.51264 0.23902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C 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 H H -0.203139 -0.261335 0.107902 -0.518849 0.276418 0.169356 -0.532080 0.278525 -0.016118 0.183939 -0.446000 -0.405818 -0.447348 0.456434 -0.490134 -0.352110 -0.594135 0.324371 -0.388006 -0.535325 0.240979 0.240971 0.252004 0.252009 0.270855 0.226027 0.243793 0.240071 0.222741 0.265945 0.244182 0.222766 0.222766 0.248344 0.00000 1.95879188e+00 4.86204079e-01 -1.53491631e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9788 1.2358 -0.0004 5.1298 -116.9161 -104.1374 -119.7473 -27.6218 0.0035 0.0000 -3.3158 9.4628 -6.1470 -27.6218 0.0035 0.0000 270.5597 6.3242 -0.0079 24.7626 30.3812 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GINC-KIMIK2027 CBGUSER 000196991 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,15,19,13,16,12,11,4,7,17,14,18,10,8,5,3,6,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34O1OC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s6s7;s8;s6;s8s11;s5;s10;s13s14;s10;s14;s2s17;s16s18;s2;s4;s4;s7;s7;s11;s12;s13;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000196991-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 000196991 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000607 0.000144 0.003662 0.000927 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.142587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.7761349808 228 536 228 69 69 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,15,19,13,16,12,11,4,7,17,14,18,10,8,5,3,6,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34O1OC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s6s7;s8;s6;s8s11;s5;s10;s13s14;s10;s14;s2s17;s16s18;s2;s4;s4;s7;s7;s11;s12;s13;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.973530 0.000000 3.588502 7.920004 0.000000 3.704351 9.075607 1.525846 0.000000 4.874861 6.509388 1.426647 2.653585 0.000000 2.459482 8.563698 1.405218 2.422640 2.460075 0.000000 2.501317 10.348318 2.439024 1.555818 3.839106 2.440339 0.000000 5.250223 5.729580 2.471657 3.933528 1.446837 2.837036 4.856903 0.000000 1.261085 10.024451 2.373850 2.481202 3.725758 1.484376 1.546119 4.309510 0.000000 6.706935 4.267936 3.803398 5.156175 2.505138 4.299883 6.235229 1.463007 5.769696 0.000000 3.125608 8.016126 2.465587 3.774870 2.872232 1.422542 3.833850 2.475968 2.614987 3.821561 0.000000 4.503445 6.648161 2.825472 4.337929 2.483389 2.426189 4.820565 1.437014 3.846122 2.539788 1.397320 0.000000 6.094631 6.117379 2.506233 3.120082 1.446526 3.789827 4.594423 2.504247 4.873439 2.873345 4.318710 3.808132 0.000000 7.615718 3.699872 4.301012 5.379763 2.874382 5.156333 6.695604 2.514274 6.544092 1.446897 4.990053 3.845181 2.461388 0.000000 7.320926 4.863472 3.767298 4.500486 2.462685 4.922723 5.963582 2.882633 6.136644 2.501009 5.163247 4.318772 1.380512 1.447267 0.000000 7.491077 3.757836 5.010985 6.447290 3.835072 5.229316 7.389143 2.540683 6.711155 1.426803 4.406417 3.009215 4.298161 2.455095 3.783636 0.000000 9.006070 2.378322 5.722279 6.769412 4.295633 6.549709 8.111178 3.817235 7.955033 2.486887 6.272475 5.025679 3.751270 1.421357 2.486797 2.818742 0.000000 9.572720 1.401386 6.563047 7.772334 5.167242 7.167342 8.999014 4.331437 8.632202 2.868793 6.620321 5.259559 4.917242 2.456373 3.776351 2.446699 1.403808 0.000000 8.885739 2.502224 6.260447 7.631251 4.979391 6.593802 8.677152 3.826714 8.078087 2.475093 5.807146 4.410013 5.138209 2.839438 4.286699 1.400842 2.449095 1.428185 0.000000 11.764325 1.466162 8.951866 10.209579 7.581918 9.430478 11.390626 6.611553 10.912409 5.170543 8.700664 7.304160 7.371963 4.912648 6.191767 4.296140 3.720914 2.457380 2.896063 0.000000 4.419345 9.138005 2.184234 1.106526 2.999526 3.178492 2.218248 4.337616 3.248619 5.425364 4.456591 4.896329 3.139212 5.471590 4.462259 6.758938 6.805873 7.886010 7.864481 10.327859 0.000000 4.419581 9.137929 2.184267 1.106523 2.999490 3.178627 2.218272 4.337636 3.248774 5.425344 4.456739 4.896426 3.139065 5.471506 4.462118 6.758944 6.805778 7.885948 7.864463 10.327813 1.773338 0.000000 2.827717 11.016738 3.211596 2.230743 4.560006 3.189899 1.105037 5.586004 2.174463 6.944566 4.520966 5.535615 5.228849 7.368837 6.590542 8.097028 8.771290 9.679190 9.375684 12.070285 2.979884 2.394777 0.000000 2.827613 11.017009 3.211772 2.230775 4.560220 3.190057 1.105031 5.586243 2.174508 6.944821 4.521147 5.535838 5.229047 7.369083 6.590759 8.097294 8.771543 9.679458 9.375957 12.070560 2.394789 2.979792 1.773180 0.000000 2.934100 8.791374 3.448482 4.602896 3.966811 2.181966 4.338331 3.476008 2.889121 4.718481 1.094851 2.181305 5.413333 5.977056 6.238427 5.076450 7.201303 7.414901 6.461676 9.349267 5.308567 5.308746 4.940082 4.940233 0.000000 5.229033 6.439970 3.919147 5.429569 3.476267 3.414158 5.845592 2.194911 4.750163 2.774581 2.147289 1.093727 4.693959 4.210624 4.975710 2.682187 5.174192 5.110040 4.023646 6.887166 5.974822 5.974930 6.537820 6.538047 2.495658 0.000000 6.192157 7.013790 2.728062 2.754252 2.193609 4.127834 4.309152 3.487121 4.932826 3.968784 4.943943 4.674593 1.095496 3.456931 2.151073 5.393619 4.635979 5.888494 6.205913 8.326074 2.584097 2.583868 4.858271 4.858425 6.017569 5.637202 0.000000 8.246919 4.934127 4.660294 5.155321 3.461419 5.902505 6.682556 3.978653 7.029932 3.483269 6.234775 5.414902 2.156701 2.191225 1.096134 4.644481 2.695170 4.095438 4.900679 6.358178 4.983983 4.983803 7.256005 7.256207 7.316471 6.055380 2.490693 0.000000 7.154702 4.638175 5.175356 6.682198 4.219202 5.094310 7.420390 2.786824 6.534740 2.189585 4.030028 2.690167 4.972240 3.456559 4.682405 1.093792 3.912115 3.425594 2.142009 4.925563 7.084005 7.084047 8.124103 8.124368 4.495578 2.000277 6.053656 5.618943 0.000000 9.764166 2.563268 6.337861 7.210157 4.931759 7.307485 8.641695 4.700657 8.653145 3.481953 7.176480 5.993800 4.095814 2.188940 2.719769 3.913464 1.094822 2.157061 3.436156 4.026207 7.147081 7.146953 9.269133 9.269376 8.149334 6.222511 4.794499 2.465207 5.006668 0.000000 9.545340 2.788689 7.166347 8.585234 5.949035 7.357941 9.548135 4.698537 8.832725 3.455973 6.424491 5.043087 6.205158 3.933200 5.380466 2.159242 3.445146 2.200057 1.093835 2.588481 8.851148 8.851146 10.245820 10.246099 6.942535 4.447851 7.280983 5.979077 2.447739 4.344754 0.000000 11.650462 2.135017 8.991612 10.298189 7.664475 9.375659 11.413506 6.610078 10.854022 5.221982 8.567333 7.180662 7.575858 5.144989 6.473420 4.222721 4.091572 2.784766 2.884378 1.107328 10.532363 10.378747 12.030554 12.163564 9.151938 6.683128 8.562545 6.734401 4.718161 4.524286 2.385852 0.000000 11.650411 2.135017 8.991577 10.298146 7.664441 9.375623 11.413487 6.610043 10.853991 5.221951 8.567294 7.180624 7.575824 5.144959 6.473387 4.222697 4.091547 2.784748 2.884362 1.107329 10.378719 10.532275 12.163286 12.030830 9.151899 6.683090 8.562510 6.734370 4.718142 4.524264 2.385853 1.811075 0.000000 12.798747 2.047468 9.890434 11.092724 8.496558 10.437849 12.327535 7.605705 11.914899 6.149552 9.756479 8.362571 8.162305 5.731545 6.909254 5.361748 4.425530 3.329383 3.967545 1.099668 11.165992 11.165933 12.998045 12.998318 10.428774 7.975915 9.060077 6.928142 6.022013 4.489635 3.682639 1.804112 1.804113 0.000000 C18H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,15,19,13,16,12,11,4,7,17,14,18,10,8,5,3,6,9,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34O1OC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s6s7;s8;s6;s8s11;s5;s10;s13s14;s10;s14;s2s17;s16s18;s2;s4;s4;s7;s7;s11;s12;s13;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1366205 0.1560417 0.1375655 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= 11026 NPrTT= 57078 LenC2= 9504 LenP2D= 31116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.412826838766 -843.434111349804 -0.021284511039 -843.570964771373 -0.136853421568 -843.210414946717 0.360549824656 -843.657311243251 -0.446896296534 -843.678680112119 -0.021368868868 -843.680324267911 -0.001644155792 -843.680428452723 -0.000104184812 -843.680438927982 -0.000010475260 -843.680442240796 -0.000003312814 -843.680602082292 -0.000159841496 -843.680602355270 -0.000000272978 -843.680602267773 0.000000087497 -843.680602555814 -0.000000288041 -843.680602570708 -0.000000014895 -843.680602571182 -0.000000000474 -843.680602571362 -0.000000000180 -843.680602571358 0.000000000005 -843.680602571 18 8.394742079990e+02 -4.711172016390e+03 1.654241070839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789242. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D+03 2.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.60D+02 2.24D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.45D+00 1.07D-01. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.01D-03 2.81D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.41D-07 3.74D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.54D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 7.12D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.220 -4.081 202.985 -0.008 0.009 88.464 784.714 -50.629 466.469 -0.022 0.028 140.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2631.900S 2017-10-30T21:30:46.000+01:00 -18.80253 -18.74453 -9.97929 -9.97572 -9.95988 -9.93155 -9.92836 -9.92688 -9.92537 -9.92499 -9.92034 -9.91999 -9.91560 -9.91497 -9.91489 -9.91463 -9.91352 -9.91112 -9.90986 -9.90570 -0.97814 -0.93798 -0.81503 -0.79177 -0.75382 -0.73867 -0.70638 -0.69513 -0.67396 -0.65399 -0.63933 -0.61301 -0.57930 -0.56678 -0.56443 -0.52278 -0.51299 -0.49148 -0.46632 -0.45678 -0.44958 -0.42829 -0.42800 -0.42196 -0.41979 -0.39951 -0.39420 -0.39324 -0.38089 -0.37100 -0.36808 -0.36053 -0.35375 -0.34941 -0.34261 -0.34024 -0.33081 -0.32836 -0.31245 -0.31202 -0.29804 -0.28922 -0.28506 -0.28082 -0.24760 -0.23909 -0.20332 -0.19490 -0.19313 -0.09102 -0.07983 -0.05005 -0.02594 0.00177 0.03403 0.03939 0.08014 0.08104 0.08408 0.08610 0.08619 0.10223 0.11359 0.12191 0.13211 0.13733 0.13889 0.14587 0.15347 0.15978 0.16043 0.16449 0.17381 0.17867 0.18793 0.19075 0.20652 0.21332 0.21777 0.22173 0.22244 0.23684 0.24161 0.24594 0.25513 0.26153 0.26387 0.27134 0.27734 0.28423 0.28840 0.28907 0.29494 0.30068 0.30445 0.31567 0.31923 0.32169 0.33314 0.33518 0.34147 0.34659 0.35335 0.35909 0.35943 0.36467 0.36855 0.37678 0.38796 0.38804 0.39395 0.40115 0.40350 0.40788 0.40789 0.41712 0.42373 0.43134 0.43966 0.44451 0.46446 0.47397 0.47479 0.47972 0.49240 0.49829 0.51632 0.52357 0.53704 0.54486 0.55177 0.56241 0.57484 0.58556 0.60282 0.61144 0.61766 0.63487 0.64435 0.67671 0.69382 0.70962 0.71515 0.73274 0.73936 0.76925 0.77702 0.78836 0.80660 0.83197 0.85233 0.85829 0.88120 0.89254 0.89903 0.93364 0.94586 0.96234 0.96955 0.97874 0.98980 0.99125 1.01455 1.02454 1.03676 1.04116 1.04506 1.07781 1.08162 1.10253 1.11919 1.14902 1.16112 1.16832 1.17765 1.18988 1.23655 1.24401 1.27716 1.28374 1.31649 1.36265 1.41153 1.43999 1.48711 1.50336 1.69696 1.78211 22.24522 22.44119 22.49955 22.50367 22.53441 22.55870 22.58390 22.59146 22.61661 22.65250 22.67723 22.69342 22.72198 22.75063 22.75611 22.77599 22.78482 22.83331 41.54938 41.56173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C 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 H H -0.203140 -0.261336 0.107880 -0.518877 0.276410 0.169361 -0.532078 0.278475 -0.016124 0.183935 -0.445973 -0.405814 -0.447370 0.456499 -0.490118 -0.352142 -0.594134 0.324438 -0.388025 -0.535348 0.240984 0.240975 0.252006 0.252011 0.270858 0.226024 0.243794 0.240073 0.222745 0.265947 0.244177 0.222771 0.222771 0.248348 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 19 20 O O C C C C C C C C C C C C C C C C C C -0.203140 -0.261336 0.107880 -0.036918 0.276410 0.169361 -0.028061 0.278475 -0.016124 0.183935 -0.175114 -0.179791 -0.203576 0.456499 -0.250045 -0.129398 -0.328187 0.324438 -0.143849 0.158541 0.00000 -1.94873690e+00 5.24888572e-01 1.53554679e-04 4.02219622e+02 -4.08113912e+00 2.02985104e+02 -7.80951325e-03 8.96987298e-03 8.84643877e+01 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