Gaussian 09 GINC-KIMIK2022 CBGUSER 000226515 EM64L-G09RevD.01 9-Jan-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 324.1996999999998 0 1 AuxInfo=1/0/N:25,23,22,14,15,20,21,10,13,16,24,9,8,18,7,19,11,17,12,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s1s8;s1s5s7;s9;s8;s9;s11;s2s13;s4s16;s3s17;s14s18;s15s19;s2;s3;s4s6;s24;s10;s13;s14;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000226515.chk nprocshared=4 mem=7500MB #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 000226515 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 16 16 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 11 12 17 22 19 23 18 24 12 24 9 10 12 10 11 14 13 15 26 16 17 27 20 28 21 29 18 30 19 20 21 31 32 33 34 35 36 37 38 25 39 40 41 1.4072 1.3924 1.3624 1.4262 1.3622 1.4263 1.3613 1.4044 1.2269 1.2239 1.4748 1.3418 1.4888 1.4538 1.3896 1.3971 1.3946 1.3946 1.0864 1.3934 1.3949 1.088 1.3978 1.0871 1.3948 1.0874 1.393 1.0863 1.3949 1.3965 1.395 1.0869 1.0866 1.0945 1.0934 1.0946 1.0945 1.0934 1.0947 1.5 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 11 17 19 18 9 9 10 10 10 11 7 7 13 7 7 8 1 1 8 1 1 5 9 9 17 8 8 20 9 9 21 11 11 18 2 2 13 4 4 16 3 3 17 14 14 18 15 15 19 2 2 2 33 33 34 3 3 3 36 36 37 4 4 6 24 24 24 39 39 40 1 2 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 12 22 23 24 10 12 12 11 14 14 13 15 15 8 26 26 8 16 16 5 7 7 17 27 27 20 28 28 21 29 29 18 30 30 13 19 19 16 20 20 17 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 25 25 39 40 41 40 41 41 122.0594 117.0267 117.0269 114.1085 119.0123 120.34 120.6422 118.8667 122.2698 118.8632 119.9945 119.9613 120.0442 121.0362 121.4403 117.5233 120.4424 117.7627 121.7948 120.9841 116.9474 122.0673 119.9768 120.4682 119.555 120.0276 120.8383 119.1341 119.9822 120.8764 119.1414 119.005 120.4901 120.5049 119.4629 120.5405 119.9966 120.0057 119.9733 120.021 120.5495 119.4457 120.0048 120.2883 119.4649 120.2467 119.9954 119.6058 120.3988 110.6228 108.2601 110.4971 108.6463 110.0916 108.6594 110.6206 108.2594 110.4954 108.6532 110.0912 108.6577 125.7738 110.0212 124.2049 109.7266 109.3799 109.728 108.63 110.6715 108.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 22 22 17 17 17 23 23 19 19 19 24 24 18 18 10 10 12 12 9 9 12 12 9 9 10 10 11 11 14 14 10 10 14 14 10 10 11 11 7 7 15 15 7 7 13 13 1 1 8 8 9 9 27 27 8 8 28 28 9 9 29 29 11 11 30 30 2 2 13 13 4 4 16 16 3 3 17 17 4 4 4 6 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 11 11 12 12 17 17 22 22 22 19 19 23 23 23 18 18 24 24 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 8 16 5 7 13 19 33 34 35 17 21 36 37 38 16 20 6 25 13 15 13 15 8 26 8 26 1 5 1 5 7 26 7 26 1 16 1 16 20 28 20 28 17 27 17 27 21 29 21 29 18 30 18 30 2 19 2 19 18 31 18 31 19 32 19 32 4 20 4 20 3 21 3 21 14 31 14 31 15 32 15 32 39 40 41 39 40 41 -0.4489 179.4655 -178.7784 0.8244 -90.0437 89.995 -60.7322 -179.6726 61.4445 89.9963 -89.9485 -60.6256 -179.5726 61.548 -90.0063 90.0043 -0.1237 -179.9978 -90.046 89.9977 90.8048 -89.1515 -179.2976 0.5187 -0.1511 179.6653 178.6122 -1.7897 -0.5231 179.075 0.548 -179.2753 -179.6261 0.5505 -0.2553 179.8337 179.9128 0.0019 -179.8542 0.124 -0.0284 179.9498 -179.9599 0.0316 -0.0036 179.988 179.9575 0.0259 0.0012 -179.9304 -179.9005 0.1082 0.0127 -179.9785 -179.9654 -0.0039 0.0429 -179.9955 0.0404 179.9654 -179.9381 -0.0132 0.0087 -179.9526 179.9415 -0.0198 -179.9902 -0.0008 0.001 179.9904 0.0304 179.9749 -179.9306 0.0138 179.9638 0.0395 -0.0256 -179.95 179.9289 -0.1101 -0.0162 179.9448 -60.5852 -179.6559 61.217 119.5383 0.4676 -118.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 12769 LenP2D= 39973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00281 0.00575 0.00923 0.01334 0.01342 0.01446 0.01671 0.01712 0.01819 0.01908 0.01931 0.01977 0.02052 0.02104 0.02123 0.02139 0.02157 0.02158 0.02159 0.02167 0.02178 0.02179 0.02188 0.02190 0.02242 0.02269 0.02311 0.02540 0.03752 0.04144 0.04925 0.07214 0.07347 0.10199 0.10259 0.10709 0.10819 0.13612 0.15101 0.15730 0.15858 0.15959 0.15982 0.16001 0.16006 0.16009 0.16013 0.16024 0.16073 0.16135 0.16230 0.16378 0.16576 0.19526 0.20692 0.22056 0.22606 0.22711 0.23562 0.23922 0.24331 0.24573 0.24734 0.24916 0.24961 0.24995 0.25041 0.25317 0.25895 0.26108 0.29109 0.30917 0.31997 0.32590 0.34149 0.34280 0.34294 0.34327 0.34417 0.34422 0.34451 0.34482 0.34616 0.34677 0.35084 0.35129 0.35137 0.35223 0.35232 0.35289 0.35794 0.36932 0.37458 0.38762 0.40666 0.41580 0.42076 0.42673 0.43082 0.43506 0.44105 0.44897 0.46142 0.46289 0.46504 0.46594 0.46903 0.47802 0.49064 0.50379 0.52099 0.53562 0.56449 0.78556 0.89098 0.91915 RFO step: Lambda=-4.10486395D-08. 1 2 3 0.00120336 0.00000200 0.00000000 0.00000191 0.00000003 0.00000003 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 R38 R39 R40 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 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 2.63620 2.74954 2.67651 2.80177 2.66213 2.80363 2.68947 2.68361 2.35371 2.35347 2.81007 2.62692 2.80062 2.72305 2.69444 2.68906 2.68679 2.69334 2.07093 2.65378 2.65900 2.06370 2.65321 2.07088 2.65889 2.07000 2.66370 2.06390 2.69404 2.69238 2.67008 2.05852 2.06824 2.08989 2.07965 2.09006 2.08573 2.07938 2.09057 2.85449 2.08574 2.07708 2.08564 2.14073 1.98662 2.02058 2.19022 2.12054 2.08182 2.08082 2.06083 2.16761 2.05472 2.12995 2.09274 2.06040 2.14863 2.07656 2.05781 2.10184 2.05226 2.12908 2.01504 2.03323 2.23489 2.11225 2.11173 2.05904 2.12556 2.07651 2.08112 2.11243 2.09390 2.07649 2.06713 2.10787 2.10817 2.06329 2.11913 2.10047 1.96819 2.19118 2.12382 2.14720 2.05890 2.07513 2.06605 2.11499 2.10214 2.10422 2.11708 2.06187 1.93717 1.84109 1.91989 1.92794 1.91781 1.91874 1.93981 1.83583 1.91542 1.93504 1.91746 1.91887 2.17452 1.89368 2.21499 1.92198 1.91222 1.92264 1.91755 1.87110 1.91803 0.00442 3.13962 -3.14058 0.00768 -1.93705 1.23067 -1.03510 -3.12359 1.09114 1.03441 -2.17505 -0.97732 -3.07257 1.14721 -3.13918 0.00072 -0.00291 3.13820 -2.58775 0.53923 0.55615 -2.60006 -3.11186 0.05092 0.02742 -3.09298 3.11631 -0.01764 -0.02302 3.12621 -0.01497 3.10565 3.13489 -0.02768 -0.00152 -3.13644 3.13235 -0.00257 3.13716 -0.00581 0.00380 -3.13917 3.10049 -0.06097 -0.02675 3.09498 -3.08764 0.08320 0.03991 -3.07243 -3.13497 0.00499 0.00013 3.14009 -3.13419 -0.01843 0.02668 -3.14075 -0.00254 3.13937 3.14044 -0.00084 -0.00766 3.13922 3.10497 -0.03134 3.14120 0.00123 0.00124 -3.13873 -0.04429 -3.11742 3.12398 0.05085 -3.13981 0.00147 -0.00005 3.14123 -3.11449 0.02198 -0.03789 3.09858 -1.03417 3.13803 1.02604 2.10693 -0.00405 -2.11605 -0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00001 -0.00005 0.00006 0.00002 -0.00006 -0.00013 0.00007 -0.00003 0.00001 0.00066 0.00057 -0.00014 -0.00012 -0.00014 -0.00040 -0.00045 -0.00010 -0.00012 -0.00011 -0.00024 -0.00025 0.00025 0.00039 0.00032 0.00025 0.00049 0.00041 0.00011 -0.00003 -0.00006 -0.00020 -0.00008 -0.00003 0.00008 0.00013 -0.00006 0.00008 -0.00003 0.00011 0.00015 -0.00006 0.00012 -0.00008 -0.00005 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00008 0.00009 -0.00001 -0.00004 -0.00008 -0.00011 -0.00013 -0.00010 0.00007 0.00010 -0.00010 -0.00001 -0.00012 -0.00003 0.00014 0.00012 0.00007 0.00005 0.00002 0.00001 0.00005 0.00004 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00005 -0.00010 -0.00005 -0.00013 -0.00011 -0.00015 -0.00013 0.00009 0.00010 0.00004 0.00005 0.00109 0.00100 0.00111 0.00123 0.00114 0.00125 -0.00008 0.00022 0.00008 -0.00016 -0.00009 -0.00022 0.00012 -0.00018 -0.00002 0.00006 -0.00001 0.00003 -0.00007 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00008 -0.00001 0.00001 -0.00001 0.00000 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0.00015 -0.00008 -0.00001 -0.00002 0.00005 0.00021 0.00004 0.00015 -0.00001 -0.00011 -0.00005 -0.00005 0.00001 0.00003 0.00004 0.00006 0.00007 -0.00003 -0.00007 -0.00006 -0.00010 -0.00013 -0.00011 0.00003 0.00006 -0.00017 -0.00002 -0.00019 -0.00003 0.00009 0.00014 0.00003 0.00007 0.00002 -0.00001 0.00006 0.00003 0.00013 0.00001 0.00011 -0.00001 0.00003 0.00013 -0.00013 -0.00003 -0.00021 -0.00025 -0.00007 -0.00011 0.00011 0.00013 0.00003 0.00005 0.00351 0.00319 0.00350 0.00365 0.00333 0.00365 2.63612 2.74976 2.67659 2.80161 2.66204 2.80341 2.68959 2.68343 2.35369 2.35353 2.81007 2.62695 2.80055 2.72302 2.69443 2.68912 2.68678 2.69334 2.07094 2.65386 2.65899 2.06371 2.65320 2.07088 2.65886 2.07000 2.66363 2.06389 2.69403 2.69238 2.67012 2.05851 2.06824 2.08993 2.07966 2.09008 2.08573 2.07938 2.09060 2.85452 2.08570 2.07708 2.08569 2.14072 1.98654 2.02094 2.19028 2.12052 2.08180 2.08087 2.06081 2.16761 2.05474 2.12994 2.09277 2.06038 2.14864 2.07648 2.05788 2.10188 2.05225 2.12904 2.01497 2.03317 2.23502 2.11227 2.11175 2.05900 2.12557 2.07644 2.08117 2.11244 2.09388 2.07651 2.06713 2.10783 2.10823 2.06327 2.11912 2.10050 1.96819 2.19112 2.12387 2.14740 2.05874 2.07509 2.06602 2.11493 2.10224 2.10424 2.11711 2.06182 1.93724 1.84116 1.91999 1.92786 1.91771 1.91869 1.93994 1.83583 1.91550 1.93506 1.91729 1.91883 2.17457 1.89373 2.21488 1.92212 1.91220 1.92250 1.91775 1.87110 1.91786 0.00426 3.13963 -3.14060 0.00765 -1.93628 1.23128 -1.03544 -3.12390 1.09078 1.03335 -2.17620 -0.97771 -3.07304 1.14675 -3.13887 0.00116 -0.00243 3.13882 -2.58732 0.53963 0.55669 -2.59955 -3.11186 0.05086 0.02732 -3.09315 3.11636 -0.01759 -0.02287 3.12636 -0.01505 3.10564 3.13487 -0.02764 -0.00131 -3.13640 3.13250 -0.00258 3.13705 -0.00586 0.00375 -3.13916 3.10052 -0.06092 -0.02669 3.09505 -3.08767 0.08313 0.03985 -3.07253 -3.13510 0.00489 0.00016 3.14015 -3.13436 -0.01845 0.02649 -3.14078 -0.00245 3.13950 3.14046 -0.00077 -0.00764 3.13921 3.10503 -0.03130 3.14134 0.00124 0.00135 -3.13875 -0.04426 -3.11728 3.12385 0.05082 -3.14002 0.00122 -0.00012 3.14112 -3.11438 0.02211 -0.03786 3.09864 -1.03066 3.14122 1.02954 2.11058 -0.00072 -2.11240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.006977 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.007962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 11 12 17 22 19 23 18 24 12 24 9 10 12 10 11 14 13 15 26 16 17 27 20 28 21 29 18 30 19 20 21 31 32 33 34 35 36 37 38 25 39 40 41 1.395 1.455 1.4163 1.4826 1.4087 1.4836 1.4232 1.4201 1.2455 1.2454 1.487 1.3901 1.482 1.441 1.4258 1.423 1.4218 1.4253 1.0959 1.4043 1.4071 1.0921 1.404 1.0959 1.407 1.0954 1.4096 1.0922 1.4256 1.4247 1.4129 1.0893 1.0945 1.1059 1.1005 1.106 1.1037 1.1004 1.1063 1.5105 1.1037 1.0991 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A65 A66 A67 A68 A69 A70 11 17 19 18 9 9 10 10 10 11 7 7 13 7 7 8 1 1 8 1 1 5 9 9 17 8 8 20 9 9 21 11 11 18 2 2 13 4 4 16 3 3 17 14 14 18 15 15 19 2 2 2 33 33 34 3 3 3 36 36 37 4 4 6 24 24 24 39 39 40 1 2 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 12 22 23 24 10 12 12 11 14 14 13 15 15 8 26 26 8 16 16 5 7 7 17 27 27 20 28 28 21 29 29 18 30 30 13 19 19 16 20 20 17 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 25 25 39 40 41 40 41 41 122.6549 113.8251 115.771 125.4902 121.4982 119.2792 119.2225 118.0767 124.1946 117.7271 122.0373 119.9053 118.0523 123.1074 118.9779 117.904 120.4263 117.5856 121.9871 115.453 116.4957 128.05 121.0232 120.993 117.9745 121.7858 118.975 119.2391 121.0333 119.9718 118.974 118.4381 120.7723 120.7895 118.2176 121.417 120.3483 112.7689 125.5454 121.6856 123.0255 117.9665 118.8963 118.376 121.1802 120.4438 120.5628 121.2999 118.1366 110.9914 105.4865 110.0018 110.463 109.8827 109.9357 111.1431 105.1854 109.7455 110.8695 109.8626 109.9431 124.5906 108.4997 126.9097 110.1214 109.5624 110.1593 109.8676 107.2063 109.8949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 22 22 17 17 17 23 23 19 19 19 24 24 18 18 10 10 12 12 9 9 12 12 9 9 10 10 11 11 14 14 10 10 14 14 10 10 11 11 7 7 15 15 7 7 13 13 1 1 8 8 9 9 27 27 8 8 28 28 9 9 29 29 11 11 30 30 2 2 13 13 4 4 16 16 3 3 17 17 4 4 4 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 11 11 12 12 17 17 22 22 22 19 19 23 23 23 18 18 24 24 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 8 16 5 7 13 19 33 34 35 17 21 36 37 38 16 20 6 25 13 15 13 15 8 26 8 26 1 5 1 5 7 26 7 26 1 16 1 16 20 28 20 28 17 27 17 27 21 29 21 29 18 30 18 30 2 19 2 19 18 31 18 31 19 32 19 32 4 20 4 20 3 21 3 21 14 31 14 31 15 32 15 32 39 40 41 39 40 0.2532 179.8872 -179.9419 0.44 -110.9845 70.5124 -59.307 -178.9683 62.5175 59.2673 -124.6211 -55.9961 -176.045 65.7302 -179.8617 0.0413 -0.1667 179.8058 -148.2673 30.8954 31.8649 -148.9724 -178.2966 2.9177 1.5713 -177.2145 178.5516 -1.0104 -1.3192 179.1188 -0.8574 177.9406 179.6159 -1.5861 -0.0874 -179.705 179.4703 -0.1473 179.746 -0.333 0.2178 -179.8612 177.645 -3.4931 -1.5325 177.3294 -176.909 4.7668 2.2867 -176.0375 -179.6205 0.2861 0.0074 179.9141 -179.5759 -1.0562 1.5288 -179.9516 -0.1455 179.8725 179.9337 -0.0483 -0.4389 179.8639 177.9017 -1.7955 179.9777 0.0704 0.0711 -179.8362 -2.5376 -178.6148 178.9909 2.9137 -179.8979 0.0843 -0.0029 179.9792 -178.4472 1.2594 -2.1708 177.5358 -59.2534 179.796 58.7876 120.7184 -0.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 324.1996999999998 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14.487687 6.758765 9.226402 5.591557 8.024267 9.277559 6.822657 4.275996 10.523874 6.044434 10.556789 3.326735 11.676837 4.086268 11.682419 5.420923 1.100503 3.965063 14.189476 15.232746 8.239877 4.230948 10.711286 7.111474 10.773235 12.662078 6.143460 1.812498 0.000000 6.944532 2.131491 3.882209 11.658725 4.761873 13.291228 5.582720 8.050271 4.502610 6.898951 8.038391 5.560511 3.356464 9.382367 5.002112 9.306685 2.726877 10.450404 3.551664 10.505203 4.613452 1.106012 4.472830 12.963215 13.990294 7.215307 3.370675 9.635007 5.992724 9.508819 11.505826 5.409114 1.810610 1.806763 0.000000 8.570231 2.338668 2.144902 12.818722 6.903842 13.973343 6.480534 8.751819 5.094458 7.379442 9.257912 7.165685 4.132277 9.795311 5.030687 10.630356 2.826166 11.467974 2.725713 11.107772 4.025002 2.914277 1.103719 13.937077 15.174688 7.184675 4.634388 9.674735 6.031297 11.131907 11.932598 4.473030 2.713889 3.157792 3.949304 0.000000 9.851023 3.875554 2.065713 13.976551 8.263248 14.972704 7.586128 9.785817 6.121517 8.357640 10.439610 8.436837 5.423309 10.725075 5.654567 11.838057 4.058852 12.586111 3.333194 12.093551 4.361032 4.010623 1.100362 15.034694 16.336669 7.995004 6.118673 10.467135 6.499949 12.416519 12.851063 4.369733 3.311035 4.313436 4.985169 1.815020 0.000000 8.864578 3.684744 2.129316 12.712813 7.563375 13.579988 6.534894 8.536448 5.163035 7.132914 9.298726 7.532072 4.639490 9.374918 4.704733 10.675527 3.502161 11.317928 2.776302 10.742232 3.580034 4.441990 1.106282 13.704413 15.038182 6.678069 5.390470 9.058474 5.511859 11.329375 11.448075 3.694634 4.059893 4.892405 5.350382 1.808807 1.806952 0.000000 7.019116 13.515711 14.659559 2.634404 9.221555 3.174883 8.943270 6.783976 10.422221 8.207021 6.105731 8.432132 11.260623 6.247644 11.173147 4.743599 12.645424 4.001269 13.259320 4.926405 12.565874 14.446167 15.323997 2.155687 1.103725 8.843862 10.948575 7.053708 10.769405 4.514520 4.835282 13.221088 15.072990 15.119308 13.951665 15.138511 16.393404 15.080900 0.000000 8.070707 14.544613 15.391444 3.331801 10.340427 2.626800 9.756497 7.410622 11.212330 8.846349 6.984355 9.437834 12.203289 6.596812 11.775616 5.686069 13.554646 4.631240 14.011664 5.193704 13.168852 15.472266 16.125922 2.145148 1.099143 9.336402 12.026797 7.223610 11.221144 5.680484 4.764511 13.704720 16.005614 16.223474 14.988635 16.051415 17.173304 15.833189 1.803025 0.000000 7.019656 13.677015 14.652639 2.631265 9.223994 3.177831 8.942878 6.784858 10.417153 8.209694 6.104981 8.433759 11.353233 6.250418 11.065034 4.741609 12.728398 4.000440 13.258015 4.928473 12.471969 14.483257 15.468920 2.156129 1.103674 8.854243 11.119400 7.057918 10.566360 4.511188 4.838449 13.064941 15.039800 15.229201 13.902805 15.353790 16.503186 15.293458 1.776794 1.803284 0.000000 0.7972469 0.0698404 0.0652211 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 12474 LenP2D= 39092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.34D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1182.97533061495 -1182.76681397788 0.208516637078 -1183.22304969547 -0.456235717596 -1183.28379435640 -0.060744660929 -1183.41417536043 -0.130381004024 -1183.42732666085 -0.013151300425 -1183.43089476787 -0.003568107022 -1183.43130493673 -0.000410168858 -1183.43137888234 -0.000073945609 -1183.43138772129 -0.000008838952 -1183.43145331322 -0.000065591925 -1183.43145327247 0.000000040749 -1183.43145361657 -0.000000344108 -1183.43145369779 -0.000000081214 -1183.43145372766 -0.000000029870 -1183.43145372934 -0.000000001683 -1183.43145372948 -0.000000000136 -1183.43145372944 0.000000000037 -1183.43145373 18 1.179586052677e+03 -6.804186853964e+03 2.421874143331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53448834e-01 -1.72302848e+00 -7.70308881e-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 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 6 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 1 1 0.023883262 0.003886905 0.004004500 -0.011028302 -0.009061553 -0.037040015 -0.031989215 0.019727698 0.014347301 0.031941037 0.001700347 0.005046389 -0.008457089 0.025155172 0.020669470 -0.024065508 0.010216791 -0.016764847 -0.005425147 0.010220794 0.010065751 -0.024411845 -0.011573549 -0.010183460 0.008989459 0.007992499 0.004355404 0.030093904 -0.014942394 -0.011875450 0.001401179 0.015118014 0.013166932 -0.021935974 -0.022888503 -0.020875386 0.004832833 0.005053667 -0.003357424 0.012579127 -0.006612488 -0.004359313 -0.001170298 -0.007240670 0.010740620 0.003240135 0.009855316 0.009455625 0.014085659 0.003263358 0.005992949 -0.043612336 -0.006487394 0.002788255 0.008814462 -0.010768825 0.006964111 -0.001701915 -0.013942369 -0.010303803 0.002780581 -0.007421735 0.006547976 -0.007495311 0.014990398 0.003746185 -0.006453847 -0.009789451 -0.010592874 0.037078149 0.002007183 0.004151907 0.001112620 0.002695616 -0.002607925 -0.004150415 -0.003678411 -0.003388545 0.001095303 0.003455377 -0.003316551 -0.003890991 -0.002981318 -0.002674074 0.004275606 -0.001206370 0.003654966 0.000980317 0.004115941 0.003130370 0.004984240 -0.002173951 -0.002017152 -0.005705307 -0.002416493 0.002272447 -0.004834346 0.001297999 0.007392653 -0.001743546 -0.000408464 -0.005603302 0.005990912 0.006735876 0.003958057 0.002863855 -0.000755139 -0.008700998 -0.004958174 0.002164975 0.001932173 0.003142393 -0.009608415 0.001104440 0.003702483 -0.002069311 0.007357405 0.000765886 0.002601062 -0.003050390 0.004396163 -0.006228186 0.003865622 0.043612336 0.011951272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.46848667734 -1183.46851643072 -0.000029753375 -1183.46866066883 -0.000144238114 -1183.46864574209 0.000014926736 -1183.46866150500 -0.000015762902 -1183.46866214118 -0.000000636178 -1183.46866222105 -0.000000079876 -1183.46866223590 -0.000000014849 -1183.46866223612 -0.000000000219 -1183.46866223617 -0.000000000050 -1183.46866223618 -0.000000000012 -1183.46866224 11 1.177966440668e+03 -6.718307599631e+03 2.379996417461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 983040000 MDV= 186634757 LenX= 186634757 LenY= 186554792 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835983 -18.828289 -18.787319 -18.786380 -18.781089 -18.763644 -10.057714 -10.039513 -9.998878 -9.995193 -9.967648 -9.963494 -9.949135 -9.944247 -9.943801 -9.942731 -9.940936 -9.935902 -9.930350 -9.930140 -9.926930 -9.923546 -9.916519 -9.913696 -9.909174 -1.034231 -1.021684 -0.967447 -0.965813 -0.954085 -0.946732 -0.811518 -0.793254 -0.764045 -0.728108 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6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85925 0.95226 0.90239 1.01797 1.17889 1.22608 0.17803 0.34691 0.45619 1.13234 0.85941 0.94053 0.91915 1.15128 1.15946 1.11388 0.31171 0.34002 0.37833 1.13233 0.85942 0.94108 0.91231 1.00850 1.33701 1.08089 0.22729 0.47075 0.32349 1.13234 0.85933 0.94793 0.89182 0.98137 1.21783 1.23815 0.14954 0.38818 0.47051 1.13253 0.85912 0.97792 0.86312 1.22171 1.12971 1.02287 0.35980 0.26491 0.36671 1.13254 0.85915 0.97850 0.85692 1.31835 1.05435 1.00409 0.43179 0.21061 0.37286 1.17432 0.81388 0.74869 0.47903 0.92376 0.88398 0.80089 -0.10001 -0.08677 0.24712 1.17426 0.81390 0.75122 0.40622 0.92433 0.90514 0.81384 -0.13279 -0.26629 0.21689 1.17432 0.81387 0.74862 0.46960 0.89070 0.90500 0.81418 -0.13821 -0.19866 0.11514 1.17438 0.81384 0.75109 0.60059 0.92016 0.94739 0.74166 0.02795 0.20226 0.21931 1.17441 0.81379 0.77087 0.35028 0.88636 0.84358 0.81425 -0.04672 0.00099 0.18868 1.17460 0.81378 0.79486 0.28688 0.76560 0.91903 0.76207 0.13682 0.12286 0.16546 1.17436 0.81388 0.74987 0.60147 0.90546 0.93455 0.78223 0.11271 0.19926 0.22042 1.17438 0.81399 0.75038 0.58775 0.92112 0.93357 0.75699 0.07247 0.14285 0.24146 1.17437 0.81401 0.74922 0.56612 0.92450 0.89200 0.80010 0.13687 0.13181 0.22057 1.17427 0.81404 0.74452 0.58287 0.90312 0.94586 0.80350 0.14978 0.18650 0.23579 1.17441 0.81389 0.76310 0.35250 0.88774 0.83013 0.82383 -0.04035 0.00457 0.18614 1.17448 0.81399 0.77492 0.33601 0.74576 0.95274 0.82117 -0.08605 -0.12040 0.20095 1.17443 0.81392 0.76731 0.35117 0.77374 0.91423 0.84754 -0.03587 0.03472 0.16805 1.17433 0.81406 0.74784 0.56374 0.94119 0.91401 0.77871 0.07076 0.10427 0.23998 1.17436 0.81403 0.74947 0.55832 0.91476 0.90752 0.80128 0.03426 0.17591 0.22732 1.17438 0.81431 0.74655 0.69675 0.86874 0.91920 0.83688 0.15945 0.16885 0.14329 1.17437 0.81432 0.74705 0.69833 0.89564 0.98350 0.74729 0.17389 0.19977 0.09549 1.17472 0.81400 0.81495 0.24152 0.84136 0.85452 0.71573 0.07026 0.05332 0.15661 1.17416 0.81432 0.72738 0.71928 0.88033 0.92600 0.94140 0.15457 0.19625 0.21295 0.51421 0.22532 0.50632 0.19865 0.51389 0.24267 0.51687 0.24562 0.50527 0.20218 0.50520 0.18777 0.51124 0.23694 0.51074 0.24468 0.51397 0.25443 0.51209 0.25567 0.50856 0.22999 0.51396 0.25556 0.51272 0.26424 0.50178 0.24187 0.50470 0.24632 0.50181 0.24187 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 35 36 37 38 39 40 41 O O O O O O C 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 H H -0.250356 -0.306109 -0.293081 -0.276998 -0.198399 -0.219160 0.115096 0.393286 0.405424 -0.398624 0.203523 0.058028 -0.494217 -0.394939 -0.409567 -0.540259 0.204034 0.386434 0.190770 -0.348872 -0.357225 -0.528406 -0.529649 0.263016 -0.746639 0.260464 0.295025 0.243446 0.237511 0.292555 0.307027 0.251817 0.244576 0.231601 0.232248 0.261459 0.230474 0.223038 0.256349 0.248980 0.256322 0.00000 3.74535464e-01 -9.27434330e-01 -1.92710363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9520 -2.3573 -0.4898 2.5890 -104.3569 -148.2376 -146.3795 11.1571 5.0201 0.9239 28.6344 -15.2463 -13.3881 11.1571 5.0201 0.9239 45.6254 -21.7353 65.7168 -40.2457 142.0329 -6.6822 0.9886 2.2406 21.2643 -24.8731 -14558.9931 -1611.3487 -344.9947 890.1047 296.3687 335.8465 -45.7072 -110.7532 -24.8257 -3342.6689 -3057.2582 -324.1242 78.6930 -45.4311 145.9298 0 -1183.4686622 4.223E-9 1.936E-5 21.2890081,-11.3352466,-9.9537615,8.2950619,3.7323048,0.6869213 C01 [X(C19H16O6)] 0.3745355 -0.9274343 -0.1927104 @ 0.000005420 -0.000011319 -0.000000408 -0.000056324 0.000031738 -0.000022836 0.000037003 -0.000021137 -0.000053354 0.000066424 0.000015583 -0.000003821 0.000001337 0.000004717 -0.000004966 0.000008864 -0.000008949 0.000003904 -0.000004388 0.000011136 -0.000000643 -0.000006966 0.000015790 0.000007068 0.000008216 -0.000001884 0.000001793 0.000010638 -0.000005272 -0.000007653 -0.000032322 0.000001635 -0.000010310 -0.000000580 -0.000002183 -0.000000099 -0.000005871 -0.000000489 0.000002083 0.000016189 -0.000013445 0.000006471 -0.000015371 0.000004986 0.000006730 0.000039439 -0.000005820 -0.000003187 0.000055726 -0.000050829 0.000022438 -0.000080938 -0.000012335 -0.000002107 -0.000061929 0.000038844 -0.000008607 0.000018708 0.000007817 0.000005669 0.000018001 -0.000006254 0.000022042 0.000038782 -0.000005077 -0.000023124 -0.000000620 0.000011486 0.000062011 -0.000024203 0.000015511 0.000003592 0.000005608 0.000001511 -0.000002936 -0.000003042 -0.000000024 0.000007898 -0.000002032 -0.000002371 -0.000007716 -0.000003950 0.000001498 0.000007876 0.000000502 0.000000943 0.000003386 -0.000005247 0.000000836 -0.000006335 -0.000011105 -0.000001642 0.000001920 -0.000002255 0.000002968 0.000004018 -0.000006600 0.000000695 0.000001144 -0.000004231 0.000000080 -0.000002703 -0.000003907 0.000002280 -0.000002215 0.000000533 -0.000011039 -0.000006491 0.000001295 -0.000006647 0.000003228 0.000000414 -0.000002955 -0.000003106 -0.000002603 -0.000000458 -0.000000529 0.000000143 -0.000000581 -0.000000756 0.000001241 0.000000656 0.000000630 324.1996999999998 AuxInfo=1/0/N:25,23,22,14,15,20,21,10,13,16,24,9,8,18,7,19,11,17,12,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s1s8;s1s5s7;s9;s8;s9;s11;s2s13;s4s16;s3s17;s14s18;s15s19;s2;s3;s4s6;s24;s10;s13;s14;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226515 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,23,22,14,15,20,21,10,13,16,24,9,8,18,7,19,11,17,12,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s1s8;s1s5s7;s9;s8;s9;s11;s2s13;s4s16;s3s17;s14s18;s15s19;s2;s3;s4s6;s24;s10;s13;s14;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32435.inp" -scrdir="/scratch/" chk=000226515-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 000226515 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 16 16 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000037 0.047779 0.016699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.947341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.8760652136 282 664 282 89 89 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 41 41 41 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 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,23,22,14,15,20,21,10,13,16,24,9,8,18,7,19,11,17,12,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s1s8;s1s5s7;s9;s8;s9;s11;s2s13;s4s16;s3s17;s14s18;s15s19;s2;s3;s4s6;s24;s10;s13;s14;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.704049 0.000000 8.056053 2.932304 0.000000 4.751330 11.239687 12.177566 0.000000 2.286055 4.784341 6.555068 7.031267 0.000000 6.631762 12.678013 13.215407 2.361322 8.894360 0.000000 2.497481 4.966766 5.753513 6.475302 2.454218 7.808129 0.000000 2.448210 7.397704 7.981019 4.248555 4.141008 5.334640 2.489384 0.000000 3.863329 3.738541 4.267912 7.949124 2.993774 9.184939 1.487025 3.853673 0.000000 2.811351 6.140583 6.548866 5.684743 3.659053 6.706539 1.390104 1.440976 2.510708 0.000000 1.395019 7.611770 8.625346 3.660646 3.579133 5.325904 2.872922 1.425836 4.359763 2.458338 0.000000 1.454993 5.284290 6.646685 6.106263 1.245531 7.816480 1.482024 2.902195 2.561885 2.477971 2.500698 0.000000 4.473759 2.422913 3.764664 8.899952 2.928387 10.299777 2.544761 4.994201 1.421788 3.754171 5.258129 3.045440 0.000000 3.724547 8.633742 8.960331 3.775030 5.560061 4.261867 3.805539 1.422987 5.041274 2.531023 2.438417 4.324033 6.255457 0.000000 4.971011 4.233802 3.715966 8.618227 4.318323 9.575701 2.521093 4.407825 1.425254 2.994542 5.214610 3.804623 2.441060 5.341149 0.000000 2.394277 8.944109 10.029505 2.359066 4.678215 4.331978 4.276642 2.475178 5.763317 3.764923 1.404320 3.756399 6.625250 2.832633 6.593677 0.000000 5.871817 1.416346 2.491205 10.264563 4.208959 11.577914 3.833970 6.256550 2.462415 4.924301 6.629700 4.433679 1.407082 7.441494 2.817913 8.009422 0.000000 3.679267 9.958178 10.786258 1.423205 5.952403 2.956414 5.125420 2.831036 6.583156 4.270418 2.417500 4.917248 7.589478 2.429519 7.213832 1.409572 8.931377 0.000000 6.658585 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1.245404 7.642580 5.269713 9.086936 6.703234 4.928903 7.417250 10.109255 4.472302 9.635464 3.719389 11.445504 2.527642 11.873698 3.075943 11.027044 13.412882 13.991435 0.000000 7.055546 13.595926 14.545428 2.379011 9.310051 2.468257 8.853972 6.586483 10.326112 8.027368 6.032639 8.447890 11.271423 5.919701 10.961882 4.692278 12.639586 3.760834 13.153608 4.542327 12.362875 14.497146 15.285843 1.510531 0.000000 3.906534 6.280132 6.241850 6.332970 4.580675 7.018268 2.146963 2.180697 2.716203 1.095888 3.441798 3.473140 4.030719 2.761612 2.704951 4.647499 4.979358 4.912147 4.961854 4.159098 3.977207 7.316736 7.005154 7.198106 8.602966 0.000000 4.138256 2.604672 4.635363 8.714474 2.336737 10.294105 2.792649 5.124492 2.193886 4.090380 5.114972 2.769301 1.092063 6.461873 3.443357 6.399531 2.148039 7.485706 3.432873 7.534331 3.911516 3.573376 5.124689 9.987255 11.053166 4.583076 0.000000 4.616677 8.757182 8.757409 4.682794 6.219934 4.717717 4.158671 2.176384 5.164780 2.773518 3.432481 4.975668 6.446635 1.095864 5.198479 3.928494 7.499717 3.424744 7.506020 2.162240 6.452560 9.809535 9.484987 5.168379 6.664182 2.551944 6.807065 0.000000 5.030672 5.328071 4.578551 8.173564 4.826221 8.942418 2.736643 4.032654 2.188863 2.734627 5.014289 4.099517 3.438887 4.760706 1.095394 6.320416 3.912281 6.770680 3.432737 6.116284 2.161665 6.072666 5.648431 9.094075 10.463243 2.236406 4.360940 4.501464 0.000000 2.626072 9.297103 10.618982 2.547057 4.766702 4.822703 4.905974 3.464472 6.367362 4.633886 2.175862 4.080767 7.074903 3.924796 7.318743 1.092169 8.477374 2.180782 9.212969 3.465139 8.683113 10.083982 11.376077 3.964622 4.609971 5.593710 6.705668 5.020658 7.136705 0.000000 5.310653 10.781493 11.109848 2.812604 7.423685 2.215141 5.935424 3.459948 7.214642 4.704463 3.916020 6.237995 8.405854 2.177515 7.484076 3.457770 9.611954 2.188450 9.799744 1.089323 8.812838 11.805902 11.839829 2.815516 4.323915 4.875094 8.538985 2.503396 6.822296 4.360075 0.000000 7.148726 4.630023 2.604811 10.646199 6.296847 11.386324 4.704865 6.442957 3.463577 5.051935 7.360570 5.944655 3.914295 7.177024 2.185773 8.718974 3.427831 9.234654 2.157027 8.560870 1.094464 5.147965 3.754747 11.572390 12.949243 4.488517 5.005353 6.804479 2.506520 9.476592 9.226391 0.000000 8.107082 2.143831 2.554659 12.687496 6.100381 14.103607 6.301849 8.773298 4.951847 7.461589 9.028168 6.660426 3.923002 9.990670 5.008069 10.377448 2.717750 11.390752 2.886244 11.236172 4.140642 1.105921 3.031379 13.917117 15.057051 7.517060 4.318613 10.050815 6.002117 10.727626 12.163260 4.678922 0.000000 8.210878 2.068970 3.990884 12.899075 6.048696 14.487686 6.758765 9.226402 5.591557 8.024267 9.277559 6.822657 4.275996 10.523873 6.044434 10.556789 3.326735 11.676837 4.086269 11.682419 5.420922 1.100502 3.965064 14.189476 15.232746 8.239876 4.230947 10.711285 7.111474 10.773235 12.662077 6.143460 1.812497 0.000000 6.944532 2.131490 3.882209 11.658725 4.761873 13.291228 5.582720 8.050271 4.502610 6.898950 8.038391 5.560511 3.356464 9.382366 5.002112 9.306685 2.726877 10.450404 3.551664 10.505203 4.613452 1.106011 4.472829 12.963215 13.990294 7.215306 3.370674 9.635006 5.992723 9.508820 11.505826 5.409114 1.810610 1.806763 0.000000 8.570232 2.338668 2.144903 12.818722 6.903843 13.973344 6.480534 8.751819 5.094458 7.379442 9.257912 7.165686 4.132277 9.795311 5.030687 10.630356 2.826166 11.467974 2.725714 11.107772 4.025003 2.914277 1.103720 13.937078 15.174689 7.184675 4.634388 9.674735 6.031297 11.131907 11.932598 4.473030 2.713888 3.157792 3.949304 0.000000 9.851024 3.875554 2.065714 13.976551 8.263248 14.972704 7.586129 9.785817 6.121517 8.357640 10.439610 8.436837 5.423309 10.725075 5.654568 11.838057 4.058852 12.586112 3.333194 12.093551 4.361032 4.010623 1.100361 15.034695 16.336669 7.995003 6.118673 10.467135 6.499949 12.416519 12.851063 4.369734 3.311034 4.313436 4.985168 1.815019 0.000000 8.864578 3.684744 2.129317 12.712813 7.563375 13.579987 6.534894 8.536448 5.163035 7.132913 9.298725 7.532072 4.639490 9.374917 4.704733 10.675527 3.502161 11.317928 2.776302 10.742232 3.580033 4.441990 1.106283 13.704413 15.038182 6.678069 5.390470 9.058473 5.511859 11.329374 11.448074 3.694634 4.059893 4.892406 5.350382 1.808807 1.806953 0.000000 7.019115 13.515710 14.659559 2.634403 9.221554 3.174883 8.943269 6.783975 10.422221 8.207021 6.105730 8.432131 11.260622 6.247644 11.173146 4.743598 12.645424 4.001269 13.259319 4.926404 12.565874 14.446167 15.323997 2.155686 1.103725 8.843861 10.948575 7.053708 10.769404 4.514519 4.835282 13.221087 15.072990 15.119308 13.951664 15.138511 16.393404 15.080899 0.000000 8.070707 14.544614 15.391444 3.331801 10.340427 2.626801 9.756497 7.410622 11.212330 8.846350 6.984355 9.437835 12.203290 6.596813 11.775616 5.686069 13.554646 4.631240 14.011664 5.193704 13.168852 15.472267 16.125923 2.145148 1.099143 9.336403 12.026797 7.223611 11.221145 5.680484 4.764512 13.704720 16.005615 16.223474 14.988636 16.051416 17.173304 15.833189 1.803025 0.000000 7.019656 13.677015 14.652639 2.631265 9.223994 3.177831 8.942877 6.784858 10.417153 8.209694 6.104981 8.433759 11.353232 6.250419 11.065034 4.741610 12.728398 4.000440 13.258015 4.928473 12.471969 14.483257 15.468921 2.156129 1.103674 8.854243 11.119400 7.057918 10.566360 4.511188 4.838450 13.064941 15.039801 15.229201 13.902805 15.353791 16.503187 15.293458 1.776794 1.803285 0.000000 C19H16O6 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 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,23,22,14,15,20,21,10,13,16,24,9,8,18,7,19,11,17,12,6,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7s8;s1s8;s1s5s7;s9;s8;s9;s11;s2s13;s4s16;s3s17;s14s18;s15s19;s2;s3;s4s6;s24;s10;s13;s14;s15;s16;s20;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7972469 0.0698404 0.0652211 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= 16653 NPrTT= 86478 LenC2= 12474 LenP2D= 39092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.34D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1183.04035168717 -1183.13859707378 -0.098245386617 -1183.15688786488 -0.018290791095 -1182.75729299648 0.399594868396 -1183.44224074966 -0.684947753181 -1183.44985862820 -0.007617878534 -1183.46695178936 -0.017093161163 -1183.46850724900 -0.001555459642 -1183.46857773552 -0.000070486522 -1183.46860084852 -0.000023112994 -1183.46870504888 -0.000104200365 -1183.46870265269 0.000002396189 -1183.46870577354 -0.000003120846 -1183.46870571043 0.000000063112 -1183.46870584033 -0.000000129905 -1183.46870584753 -0.000000007194 -1183.46870584805 -0.000000000528 -1183.46870584810 -0.000000000045 -1183.46870584813 -0.000000000026 -1183.46870585 19 1.177966207806e+03 -6.718306904264e+03 2.379995925397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489521. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.65D+03 3.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 4.26D+02 2.81D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.73D+00 1.17D-01. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.16D-03 2.90D-03. 102 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.49D-07 4.08D-05. 18 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.22D-11 5.69D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.41D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.970 14.747 216.245 -1.405 4.078 112.095 883.631 86.166 498.902 -13.227 16.948 188.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3971.500S Tue Jan 9 03:08:56 2018 -18.83599 -18.82829 -18.78732 -18.78638 -18.78109 -18.76364 -10.05772 -10.03952 -9.99889 -9.99520 -9.96765 -9.96350 -9.94914 -9.94426 -9.94381 -9.94273 -9.94093 -9.93591 -9.93035 -9.93015 -9.92694 -9.92355 -9.91652 -9.91370 -9.90918 -1.03423 -1.02169 -0.96745 -0.96582 -0.95409 -0.94673 -0.81153 -0.79326 -0.76405 -0.72811 -0.70857 -0.69950 -0.68816 -0.67610 -0.63944 -0.62370 -0.61205 -0.60180 -0.58243 -0.57108 -0.55828 -0.53291 -0.49273 -0.48846 -0.47454 -0.46889 -0.44946 -0.44725 -0.44276 -0.44096 -0.42586 -0.42210 -0.41988 -0.41462 -0.41274 -0.40447 -0.40058 -0.39089 -0.38325 -0.38173 -0.38062 -0.37846 -0.37637 -0.37046 -0.36608 -0.35302 -0.34809 -0.33819 -0.33263 -0.32771 -0.32538 -0.31789 -0.30745 -0.30101 -0.29258 -0.27632 -0.25695 -0.24932 -0.23935 -0.23660 -0.23121 -0.22223 -0.21305 -0.19699 -0.11245 -0.07279 -0.05930 -0.04932 -0.04235 -0.03078 0.02430 0.03581 0.03798 0.05449 0.06337 0.08373 0.08585 0.08827 0.10070 0.10186 0.10987 0.11499 0.12128 0.13016 0.13159 0.13734 0.14351 0.14929 0.15111 0.15673 0.16030 0.16055 0.16530 0.17201 0.17367 0.17537 0.18071 0.18391 0.19138 0.19789 0.20898 0.21476 0.21706 0.22543 0.22791 0.23092 0.23442 0.23975 0.24337 0.25324 0.25499 0.25844 0.26004 0.26567 0.28006 0.28361 0.28754 0.29313 0.29510 0.29860 0.30083 0.30829 0.31497 0.32223 0.32334 0.33415 0.33742 0.33959 0.34606 0.34872 0.35787 0.36156 0.37113 0.37424 0.37678 0.38329 0.39132 0.39308 0.39596 0.39902 0.40549 0.41225 0.41610 0.41861 0.42740 0.43757 0.44709 0.45949 0.46341 0.47301 0.47983 0.49822 0.50211 0.50696 0.51279 0.52455 0.52740 0.53600 0.54235 0.56305 0.56904 0.58333 0.59480 0.60285 0.60912 0.62217 0.63152 0.63932 0.65355 0.66462 0.67808 0.68142 0.69580 0.71513 0.74159 0.75246 0.76970 0.78255 0.78749 0.80115 0.81342 0.81763 0.84081 0.84504 0.85149 0.87217 0.87780 0.87917 0.88680 0.89750 0.91281 0.92424 0.94118 0.94372 0.95263 0.96361 0.97070 0.99097 1.00068 1.01036 1.02033 1.02788 1.03761 1.05023 1.06702 1.07634 1.07957 1.08127 1.09846 1.10840 1.11577 1.12647 1.13540 1.14814 1.17481 1.18144 1.19299 1.20362 1.22499 1.25817 1.28834 1.33637 1.34864 1.37498 1.42180 1.44367 1.63423 1.65078 1.70923 1.72724 1.74736 1.76220 22.23730 22.35171 22.37634 22.46423 22.50791 22.51093 22.53313 22.53866 22.55713 22.56960 22.59412 22.60315 22.62480 22.68535 22.70189 22.70896 22.73695 22.76425 22.78718 41.48495 41.49747 41.52216 41.54645 41.55476 41.56651 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 35 36 37 38 39 40 41 O O O O O O C 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 H H -0.250327 -0.306079 -0.293130 -0.276982 -0.198406 -0.219127 0.115043 0.393304 0.405444 -0.398596 0.203473 0.058021 -0.494181 -0.394962 -0.409591 -0.540291 0.203821 0.386405 0.191100 -0.348801 -0.357273 -0.528440 -0.529691 0.262944 -0.746608 0.260457 0.294997 0.243472 0.237519 0.292574 0.307038 0.251813 0.244580 0.231604 0.232252 0.261455 0.230484 0.223048 0.256348 0.248973 0.256315 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 21 22 23 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.250327 -0.306079 -0.293130 -0.276982 -0.198406 -0.219127 0.115043 0.393304 0.405444 -0.138139 0.203473 0.058021 -0.199184 -0.151490 -0.172072 -0.247717 0.203821 0.386405 0.191100 -0.041763 -0.105460 0.179996 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