Gaussian 09 GINC-KIMIK2029 CBGUSER 000032601 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6827.inp" -scrdir="/scratch/" chk=000032601.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 30 8 4 5 15 16 6 8 17 7 18 19 10 11 9 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.3582 0.9808 1.2245 1.5434 1.5344 1.0958 1.0986 1.5238 1.5234 1.099 1.531 1.0948 1.0974 1.3788 1.3789 1.5209 1.0964 1.0965 1.0945 1.0945 1.0943 1.3949 1.0833 1.3949 1.0858 1.3948 1.0863 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 15 3 3 3 6 6 8 3 3 3 7 7 18 4 4 10 5 5 5 9 9 20 1 1 2 7 7 7 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 15 16 15 16 16 6 8 17 8 17 17 7 18 19 18 19 19 10 11 11 9 20 21 20 21 21 2 4 4 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 111.8773 112.7993 112.3708 108.5116 110.8506 107.3214 104.4904 113.0651 110.2045 108.3266 110.0933 108.2273 106.6859 113.2051 110.975 108.8538 108.1564 108.8408 106.5796 118.8406 118.8282 122.3313 113.513 109.2807 109.3674 108.9588 108.651 106.8544 122.5862 112.5789 124.8266 110.8632 110.8813 110.3427 108.2987 108.1768 108.1815 118.8345 123.5695 117.5736 118.8343 121.6414 119.5242 120.0035 120.0308 119.9646 120.0032 120.0024 119.9943 119.9933 119.9989 120.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 8 8 17 17 3 3 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 11 11 4 4 10 10 5 5 5 20 20 20 21 21 21 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 6 8 17 6 8 17 6 8 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 12 25 12 25 13 26 13 26 22 23 24 22 23 24 22 23 24 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 0.4172 179.4201 61.9521 -174.3653 -57.9932 -64.2423 59.4403 175.8124 -179.2758 -55.5932 60.7789 177.544 -60.6225 56.3674 -55.4507 66.3828 -176.6273 58.0811 179.9146 -63.0956 33.7296 -146.2564 -90.0141 89.9999 153.7318 -26.2542 59.3554 -121.668 -175.2539 3.7226 -58.0375 120.939 -177.0481 61.1112 -55.5401 59.5527 -62.2879 -178.9392 -55.8642 -177.7048 65.6439 -179.9914 1.778 -0.0059 -178.2365 179.9914 -0.1508 0.0059 179.8637 -60.1143 60.2182 -179.9392 61.9054 -177.7621 -57.9196 177.9781 -61.6893 58.1532 0.0013 -179.6089 178.3382 -1.272 -0.0013 179.9399 -179.8622 0.079 0.0031 -179.8938 179.6135 -0.2833 -0.0031 179.8938 -179.9443 -0.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6308 LenP2D= 21240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00245 0.00313 0.00351 0.00371 0.00487 0.01826 0.02152 0.02156 0.02160 0.02170 0.02190 0.02214 0.02240 0.02294 0.02359 0.03518 0.03538 0.03556 0.04112 0.04681 0.04813 0.04868 0.04939 0.05398 0.05549 0.05604 0.06099 0.08104 0.08317 0.08397 0.11688 0.12141 0.12247 0.14142 0.15016 0.15573 0.15999 0.16000 0.16001 0.16006 0.16010 0.16052 0.16061 0.18305 0.20145 0.21803 0.21918 0.21997 0.22034 0.22559 0.22947 0.25473 0.25981 0.27246 0.29125 0.29412 0.30459 0.30680 0.33721 0.33764 0.33988 0.34078 0.34103 0.34195 0.34251 0.34294 0.34317 0.34603 0.34752 0.35252 0.35265 0.35272 0.35540 0.36473 0.41851 0.42510 0.43721 0.46195 0.46641 0.49404 0.51103 0.53770 0.84305 RFO step: Lambda=-2.67856313D-09. 1 2 0.00045139 0.00000026 0.00000018 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65044 1.88330 2.36530 2.94654 2.91532 2.09100 2.09526 2.90515 2.88041 2.08721 2.92189 2.09366 2.09869 2.68170 2.67675 2.91717 2.09571 2.09634 2.09053 2.09092 2.08904 2.66840 2.07171 2.67174 2.07258 2.67371 2.07100 2.67111 2.07090 2.07074 1.90416 1.97037 1.90009 1.89795 1.92475 1.90907 1.85805 1.96360 1.91586 1.90676 1.90960 1.89313 1.87254 1.96320 1.91454 1.91206 1.90809 1.90532 1.85760 2.10769 2.09826 2.07700 1.96840 1.90369 1.90880 1.91230 1.91250 1.85466 2.12461 1.94709 2.21147 1.93673 1.93781 1.94506 1.87845 1.88176 1.88132 2.10118 2.08697 2.09491 2.10552 2.08630 2.09137 2.10001 2.08964 2.09352 2.09588 2.09133 2.09597 2.08675 2.09851 2.09792 -0.03297 3.10342 1.11127 -3.04107 -0.99227 -1.03225 1.09859 -3.13578 -3.04992 -0.91908 1.12973 3.13610 -1.01939 1.01368 -1.01738 1.11032 -3.13979 1.02039 -3.13510 -1.10203 1.13469 -1.98347 -0.99969 2.16534 -3.03714 0.12789 2.36824 -0.77887 -1.75224 1.38383 0.29818 -2.84893 -3.13868 1.01564 -1.00590 1.01316 -1.11571 -3.13725 -1.01242 -3.14129 1.12035 -3.11191 0.04644 0.00652 -3.11831 3.11004 -0.03110 -0.00852 3.13352 -1.04081 1.04752 -3.13815 1.08319 -3.11166 -1.01415 3.11168 -1.08317 1.01434 0.00009 -3.13763 3.12486 -0.01287 0.00389 -3.13880 -3.13815 0.00234 -0.00481 3.14072 3.13291 -0.00475 0.00283 3.14049 -3.13767 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00004 0.00004 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00004 -0.00132 -0.00121 -0.00127 -0.00116 -0.00118 -0.00107 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -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 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00010 -0.00006 0.00014 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00006 0.00019 0.00007 0.00018 0.00008 0.00009 0.00020 0.00010 0.00007 0.00018 0.00008 0.00009 0.00010 0.00010 0.00008 0.00008 0.00009 0.00007 0.00008 0.00008 -0.00002 -0.00002 0.00002 0.00001 -0.00008 -0.00008 -0.00134 -0.00120 -0.00132 -0.00119 -0.00121 -0.00107 0.00007 0.00008 0.00007 0.00007 0.00007 0.00006 0.00005 0.00005 0.00005 0.00000 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 2.65048 1.88330 2.36528 2.94657 2.91533 2.09100 2.09526 2.90510 2.88044 2.08721 2.92189 2.09366 2.09869 2.68170 2.67675 2.91717 2.09571 2.09634 2.09053 2.09092 2.08904 2.66839 2.07171 2.67174 2.07258 2.67371 2.07100 2.67111 2.07090 2.07074 1.90416 1.97036 1.90010 1.89797 1.92473 1.90906 1.85806 1.96360 1.91576 1.90669 1.90974 1.89317 1.87254 1.96320 1.91455 1.91204 1.90809 1.90533 1.85761 2.10770 2.09826 2.07699 1.96840 1.90369 1.90880 1.91230 1.91250 1.85466 2.12459 1.94701 2.21156 1.93673 1.93780 1.94506 1.87845 1.88176 1.88132 2.10118 2.08697 2.09491 2.10552 2.08630 2.09136 2.10001 2.08964 2.09352 2.09588 2.09133 2.09598 2.08675 2.09851 2.09792 -0.03291 3.10361 1.11134 -3.04090 -0.99219 -1.03216 1.09879 -3.13568 -3.04985 -0.91890 1.12981 3.13619 -1.01930 1.01378 -1.01730 1.11040 -3.13971 1.02046 -3.13502 -1.10195 1.13467 -1.98348 -0.99968 2.16535 -3.03722 0.12781 2.36690 -0.78007 -1.75356 1.38265 0.29698 -2.85000 -3.13860 1.01572 -1.00583 1.01322 -1.11564 -3.13719 -1.01238 -3.14124 1.12040 -3.11191 0.04647 0.00652 -3.11828 3.11005 -0.03111 -0.00852 3.13351 -1.04086 1.04747 -3.13820 1.08314 -3.11171 -1.01420 3.11163 -1.08323 1.01429 0.00010 -3.13763 3.12482 -0.01290 0.00388 -3.13880 -3.13815 0.00236 -0.00481 3.14072 3.13290 -0.00476 0.00284 3.14050 -3.13767 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003133 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019649e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 30 8 4 5 15 16 6 8 17 7 18 19 10 11 9 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.4026 0.9966 1.2517 1.5592 1.5427 1.1065 1.1088 1.5373 1.5242 1.1045 1.5462 1.1079 1.1106 1.4191 1.4165 1.5437 1.109 1.1093 1.1063 1.1065 1.1055 1.4121 1.0963 1.4138 1.0968 1.4149 1.0959 1.4135 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 15 3 3 3 6 6 8 3 3 3 7 7 18 4 4 10 5 5 5 9 9 20 1 1 2 7 7 7 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 15 16 15 16 16 6 8 17 8 17 17 7 18 19 18 19 19 10 11 11 9 20 21 20 21 21 2 4 4 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 109.1006 112.8938 108.8672 108.7444 110.28 109.3815 106.4587 112.5063 109.7706 109.2491 109.412 108.4686 107.2885 112.4833 109.6951 109.5532 109.3253 109.1671 106.4326 120.7618 120.2216 119.0032 112.7809 109.0732 109.3664 109.567 109.5783 106.264 121.7311 111.5602 126.708 110.9664 111.0281 111.444 107.627 107.8168 107.7917 120.3887 119.5748 120.0295 120.6372 119.5361 119.8266 120.3219 119.7277 119.95 120.0852 119.8244 120.0904 119.5619 120.236 120.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 8 8 17 17 3 3 6 6 17 17 3 3 3 18 18 18 19 19 19 4 4 11 11 4 4 10 10 5 5 5 20 20 20 21 21 21 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 6 8 17 6 8 17 6 8 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 12 25 12 25 13 26 13 26 22 23 24 22 23 24 22 23 24 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -1.8893 177.8128 63.671 -174.2407 -56.8526 -59.1436 62.9447 -179.6672 -174.7475 -52.6592 64.7289 179.6851 -58.4069 58.0795 -58.2913 63.6167 -179.897 58.4643 -179.6277 -63.1414 65.0129 -113.6442 -57.2782 124.0648 -174.0154 7.3276 135.6902 -44.6258 -100.3961 79.2878 17.0847 -163.2314 -179.8329 58.192 -57.6339 58.0496 -63.9256 -179.7514 -58.0077 -179.9828 64.1914 -178.2994 2.6606 0.3738 -178.6663 178.1924 -1.782 -0.4881 179.5375 -59.6339 60.0185 -179.8027 62.0624 -178.2852 -58.1063 178.2863 -62.0613 58.1176 0.0054 -179.7728 179.0411 -0.7371 0.2228 -179.84 -179.8029 0.1343 -0.2753 179.9501 179.5024 -0.2722 0.1619 179.9366 -179.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266183 0.000000 2.909433 3.497376 0.000000 2.398817 2.439478 1.543415 0.000000 4.301854 4.849816 1.534422 2.563589 0.000000 3.714086 2.780173 2.558707 1.523819 3.095441 0.000000 5.257393 6.035523 2.559272 3.935693 1.531042 4.523306 0.000000 1.358179 1.224541 2.515365 1.523420 3.894576 2.497575 5.070561 0.000000 6.626257 7.363685 3.922144 5.114368 2.552503 5.492872 1.520913 6.400100 0.000000 4.524360 3.356180 2.902866 2.500025 3.318015 1.378808 4.472708 3.295910 5.425369 0.000000 4.468360 3.402556 3.759180 2.499923 4.075459 1.378876 5.575118 3.295666 6.343506 2.415780 0.000000 5.810027 4.338087 4.262092 3.781795 4.437355 2.387863 5.520958 4.513919 6.247805 1.394873 2.789549 0.000000 5.766533 4.374074 4.885725 3.781738 5.028951 2.387919 6.446541 4.513750 7.059786 2.789578 1.394873 2.415780 0.000000 6.336287 4.770082 5.088021 4.281149 5.179908 2.757330 6.423260 5.013125 7.017052 2.415989 2.415945 1.394822 1.394774 0.000000 3.274105 3.509788 1.095829 2.206898 2.179970 2.880699 2.789949 2.789445 4.232383 2.741315 4.231279 4.071803 5.193128 5.129050 0.000000 2.539413 3.824365 1.098634 2.160057 2.136646 3.488285 2.755848 2.700850 4.157420 3.957521 4.588169 5.334397 5.817662 6.127655 1.735027 0.000000 2.618212 3.106436 2.157956 1.099048 2.773661 2.139536 4.189150 2.119006 5.191593 3.350256 2.588524 4.498293 3.963706 4.741159 3.089035 2.473936 0.000000 4.941529 5.019387 2.180754 2.831071 1.094795 2.777965 2.141798 4.256183 2.775267 2.747028 3.668264 3.633082 4.371426 4.356786 2.573019 3.060581 3.143777 0.000000 4.416704 5.189711 2.155687 2.766209 1.097384 3.406981 2.152558 4.141982 2.758470 3.970799 4.089956 5.031252 5.125824 5.528806 3.073231 2.470639 2.522619 1.757403 0.000000 5.522152 6.067614 2.808564 4.250335 2.157471 4.691046 1.096382 5.243881 2.144466 4.332856 5.874204 5.320437 6.636246 6.398516 2.594409 3.122714 4.746565 2.478633 3.057549 0.000000 5.029410 6.190322 2.766669 4.198099 2.158693 5.090297 1.096532 5.131529 2.140618 5.194791 6.156095 6.363772 7.170029 7.260185 3.059944 2.509178 4.357962 3.050117 2.514147 1.761130 0.000000 7.097695 7.521043 4.259526 5.295970 2.818560 5.364258 2.167233 6.669186 1.094533 5.141940 6.129725 5.747274 6.645692 6.472628 4.491847 4.736678 5.436108 2.595502 3.112580 2.502259 3.059941 0.000000 6.715748 7.618641 4.229997 5.252387 2.819636 5.718553 2.167461 6.578171 1.094536 5.890969 6.402381 6.731261 7.183100 7.331956 4.775577 4.351322 5.096892 3.150677 2.577832 3.062766 2.496560 1.774342 0.000000 7.351777 8.188523 4.715351 6.031576 3.495095 6.470445 2.160523 7.223139 1.094309 6.305814 7.388242 7.121173 8.095308 7.974806 4.884235 4.821633 6.157769 3.769600 3.762502 2.468665 2.465516 1.772793 1.772848 0.000000 4.472407 3.532688 2.625776 2.747280 3.159412 2.174031 4.025077 3.399445 5.112341 1.083280 3.412773 2.125570 3.871905 3.380481 2.083036 3.626828 3.741648 2.737021 4.036860 3.665584 4.706276 4.909345 5.732630 5.866278 0.000000 4.344364 3.605351 4.103401 2.714474 4.437047 2.156624 5.967990 3.378317 6.709052 3.402889 1.085777 3.875298 2.148783 3.396631 4.764307 4.739431 2.384236 4.221066 4.202527 6.420420 6.418935 6.605172 6.603846 7.772650 4.320605 0.000000 6.581941 5.081401 4.894943 4.653004 5.013236 3.375389 5.873776 5.317462 6.545131 2.154586 3.875798 1.086262 3.399943 2.153838 4.503637 5.963520 5.451919 4.164451 5.736272 5.490218 6.764889 5.961247 7.160319 7.313185 2.440117 4.961538 0.000000 6.514329 5.138182 5.839014 4.652494 5.921510 3.375125 7.359654 5.318238 7.874230 3.875685 2.154157 3.400013 1.086107 2.153982 6.225176 6.718293 4.654900 5.274974 5.880418 7.621773 8.070525 7.435383 7.898929 8.932338 4.957926 2.473031 4.296774 0.000000 7.395849 5.730410 6.138671 5.367260 6.148840 3.843441 7.323612 6.061598 7.806382 3.400221 3.400240 2.154078 2.154127 1.086112 6.129920 7.191805 5.805686 5.253689 6.497688 7.251389 8.212840 7.159140 8.138987 8.737788 4.270963 4.292361 2.480416 2.480916 0.000000 0.980822 2.386262 3.807076 3.270650 5.247144 4.441586 6.144421 1.949210 7.548264 5.182250 5.129508 6.406969 6.364391 6.919152 4.011124 3.413929 3.523311 5.864298 5.395744 6.332839 5.870213 8.029325 7.663817 8.233118 5.101645 4.985108 7.139478 7.072817 7.945294 0.000000 0.7183781 0.5023560 0.3337991 -9.89779 -9.89698 -9.89637 -9.89570 -9.89562 -9.89379 -9.88437 -9.88354 -9.87500 -1.03500 -0.94637 -0.79099 -0.74511 -0.70997 -0.67864 -0.66630 -0.63796 -0.57903 -0.56204 -0.54534 -0.52137 -0.51454 -0.46613 -0.45016 -0.42475 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1.774715 0.000000 7.666532 7.140650 4.272883 5.317987 2.837807 5.368508 2.197484 6.684213 1.106260 5.776699 5.541028 6.298273 6.082461 6.441926 4.477470 4.802645 5.483653 2.613095 3.159770 2.547174 3.108053 0.000000 7.412666 7.254613 4.274249 5.318207 2.841851 5.776650 2.198421 6.645007 1.106465 6.515037 5.914803 7.274408 6.742125 7.379627 4.816800 4.458863 5.191851 3.166327 2.614426 3.108380 2.548536 1.785889 0.000000 8.271021 7.618292 4.765229 6.096994 3.536894 6.513679 2.202920 7.284147 1.105474 6.924588 6.907303 7.650563 7.634763 7.983111 4.936312 4.922984 6.255151 3.816672 3.816459 2.528537 2.528948 1.787250 1.787130 0.000000 4.098478 2.636224 3.104851 2.771466 4.042719 2.179775 4.993249 2.875145 6.187882 1.096303 3.436863 2.178347 3.921338 3.444736 2.496237 3.939345 3.823742 3.756632 4.833384 4.636385 5.543983 6.038229 6.765515 6.961846 0.000000 4.032095 4.957112 3.826869 2.756697 3.753839 2.177381 5.268613 3.881942 5.820502 3.437536 1.096763 3.917031 2.178135 3.441844 4.503579 4.580607 2.342598 3.365040 3.473149 5.775243 5.842751 5.618580 5.689006 6.918735 4.343406 0.000000 6.038904 4.992938 5.222075 4.744105 5.656428 3.446893 6.589493 5.082577 7.405168 2.174788 3.916180 1.095926 3.438091 2.179713 4.698302 6.219644 5.584595 4.922933 6.390817 6.176760 7.399913 6.892147 8.014040 8.190379 2.504172 5.012927 0.000000 5.993859 6.524942 5.684823 4.737927 5.458360 3.448579 6.805659 5.714068 7.106564 3.921006 2.177377 3.439219 1.095874 2.179940 6.014597 6.647535 4.697816 4.636518 5.439334 7.077265 7.630892 6.533670 7.133596 8.159406 5.017186 2.504353 4.346700 0.000000 6.794728 6.547106 6.222894 5.476974 6.230944 3.940016 7.363885 6.176297 7.813140 3.445262 3.443542 2.182667 2.181062 1.095787 6.095250 7.291155 5.918514 5.292136 6.638479 7.249226 8.285215 7.119864 8.178942 8.731839 4.349977 4.347827 2.513804 2.514159 0.000000 0.996597 2.390343 4.377104 3.286799 5.712751 4.101884 6.890263 1.968537 8.221915 4.655040 4.901802 5.798067 6.001621 6.393736 4.694005 4.264623 3.390177 6.101068 5.766165 7.101618 6.816356 8.533358 8.297211 9.066038 4.505843 4.958179 6.446652 6.770006 7.380291 0.000000 0.6662288 0.4880073 0.3362771 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= 169 169 169 169 170 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 21112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.71D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.157690499185 -616.176634221368 -0.018943722183 -616.391692262270 -0.215058040902 -615.571210246904 0.820482015366 -616.427098908331 -0.855888661428 -616.512041230254 -0.084942321923 -616.512834648480 -0.000793418225 -616.512940624935 -0.000105976456 -616.512956530057 -0.000015905122 -616.512958165401 -0.000001635344 -616.513357372852 -0.000399207451 -616.513357905736 -0.000000532884 -616.513357721392 0.000000184344 -616.513357978712 -0.000000257321 -616.513357987525 -0.000000008813 -616.513357988142 -0.000000000616 -616.513357988222 -0.000000000080 -616.513357988215 0.000000000007 -616.513357988 18 6.142518850654e+02 -3.185278785071e+03 1.080382731350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45219067e-01 2.97399190e-02 2.26783277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027562910 0.013797728 0.011850762 0.035671374 0.008624169 -0.020625590 -0.011349923 0.004426080 0.008221265 -0.000777740 -0.001306771 -0.005107846 -0.000882521 -0.001391807 -0.002754058 -0.032239996 0.033183001 0.005565597 0.001578245 0.004761016 -0.000979922 -0.006670848 -0.024972206 0.010372299 -0.001275876 -0.002204743 0.000277375 0.008018129 -0.015046122 -0.019009073 0.013188471 -0.006549194 0.012153663 0.000702590 -0.006252747 -0.010317926 0.009601995 -0.002779541 0.010096014 0.008815806 -0.010226809 -0.001596455 0.003980113 -0.002533188 -0.006688831 -0.001888437 0.005896464 0.001677485 -0.003497631 0.001865488 0.005533239 0.006049820 -0.005607635 -0.000374909 -0.000076371 0.000709574 0.008274873 0.000812480 0.000412479 -0.008461465 -0.003930032 0.007638792 -0.000572046 0.003057945 -0.006994240 0.000104565 -0.001375339 -0.000354764 0.007433150 -0.006884248 -0.002556461 -0.001904990 -0.006814652 0.004236490 -0.002108761 -0.001758729 0.004848531 0.005182828 0.000292369 -0.003680763 -0.005684483 0.004728056 -0.001810533 0.004637582 0.004460580 -0.005089838 -0.000778938 0.006027281 0.008957549 -0.004415403 0.035671374 0.009806935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.528751548065 -616.528832326126 -0.000080778061 -616.528832442769 -0.000000116643 -616.528867926804 -0.000035484036 -616.528866089148 0.000001837656 -616.528868226663 -0.000002137514 -616.528868231005 -0.000000004343 -616.528868268071 -0.000000037066 -616.528868268670 -0.000000000598 -616.528868268735 -0.000000000065 -616.528868268738 -0.000000000003 -616.528868269 11 6.133578642977e+02 -3.156961873792e+03 1.066698102542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.812573 -18.768124 -10.037800 -9.927363 -9.921808 -9.908939 -9.908107 -9.908032 -9.907790 -9.904376 -9.899403 -9.889614 -9.889131 -9.879537 -1.017700 -0.937295 -0.784386 -0.741495 -0.705453 -0.675951 -0.663650 -0.634969 -0.573623 -0.553653 -0.547802 -0.520010 -0.507844 -0.463351 -0.449235 -0.424976 -0.414212 -0.409158 -0.399051 -0.395343 -0.377463 -0.372961 -0.369338 -0.357129 -0.343781 -0.339951 -0.324439 -0.318804 -0.307476 -0.300744 -0.292603 -0.287666 -0.281363 -0.276814 -0.276358 -0.236981 -0.227576 -0.219972 -0.059102 -0.040595 -0.031874 0.037472 0.086495 0.090475 0.092422 0.097686 0.107995 0.116038 0.122905 0.132047 0.137836 0.141024 0.148168 0.152967 0.162625 0.171192 0.172930 0.177412 0.187536 0.195678 0.204102 0.211157 0.219117 0.224400 0.230947 0.236240 0.246832 0.256412 0.267788 0.273605 0.280034 0.284027 0.289453 0.297206 0.307849 0.316628 0.328975 0.336937 0.343280 0.350280 0.358751 0.362342 0.367744 0.376014 0.390506 0.395232 0.402300 0.410913 0.430107 0.434952 0.454436 0.459543 0.468899 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0.51274 0.27061 0.51316 0.30678 0.51385 0.28676 0.51401 0.29136 0.51073 0.27631 0.51097 0.27974 0.51130 0.27224 0.51275 0.22522 0.51622 0.24957 0.51592 0.25797 0.51602 0.25758 0.51582 0.25523 0.47333 0.15093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.409251 -0.236592 -0.416090 -0.310550 -0.340935 0.478931 -0.353195 0.144198 -0.697616 -0.381980 -0.431933 -0.235690 -0.224485 -0.242981 0.226789 0.204088 0.244416 0.216645 0.180065 0.199392 0.194630 0.212962 0.209293 0.216460 0.262026 0.234203 0.226105 0.226402 0.228955 0.375740 0.00000 -3.61379600e-02 -2.11327385e-01 5.04681571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0919 -0.5371 1.2828 1.3937 -81.4932 -79.2983 -85.3036 -2.2110 -0.8760 3.2779 0.5385 2.7334 -3.2719 -2.2110 -0.8760 3.2779 44.7399 47.6482 22.6585 43.7518 -4.1140 0.6386 21.7890 -20.1360 9.6684 -3.4810 -2583.3738 -1368.8950 -496.0842 -108.5649 56.9023 -16.6171 97.7508 50.4960 117.0320 -627.6172 -501.8980 -403.4995 34.9356 17.2204 -46.8257 0 -616.5288683 7.552E-9 7.648E-6 0.4003849,2.0322238,-2.4326087,-1.6438259,-0.6512873,2.4370234 C01 [X(C12H16O2)] -0.036138 -0.2113274 0.5046816 @ -0.000010431 0.000005801 -0.000005180 -0.000005193 0.000002094 -0.000003384 0.000001180 0.000005040 0.000002949 0.000005564 -0.000009827 -0.000002043 -0.000001028 -0.000007174 0.000003798 -0.000007074 0.000006160 0.000007117 0.000003217 -0.000007839 0.000006541 -0.000014281 0.000002772 -0.000037559 0.000005581 -0.000008832 0.000010023 -0.000001272 0.000000542 -0.000003379 0.000001690 0.000008553 -0.000004245 0.000000670 0.000005190 -0.000003275 0.000007128 0.000011112 -0.000001003 0.000003879 0.000009660 0.000002077 -0.000005630 -0.000006802 -0.000001366 -0.000005884 -0.000006321 -0.000004299 -0.000005004 0.000002943 0.000000660 0.000003950 -0.000003164 0.000004357 0.000002251 0.000000261 0.000002456 0.000000413 -0.000012571 0.000005974 -0.000001735 -0.000010386 0.000003890 0.000008096 -0.000007482 0.000011344 0.000006903 -0.000006157 0.000010234 0.000004953 -0.000012314 0.000011954 -0.000004443 -0.000001038 -0.000003392 0.000004107 0.000010379 -0.000002299 0.000000739 0.000002111 -0.000000412 0.000008016 0.000014024 0.000000870 0.000006976 0.000009825 0.000001404 -0.000013338 0.000003440 -0.000013811 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000032601 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14269.inp" -scrdir="/scratch/" chk=000032601-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 000032601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 (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| 0.000132 0.000036 0.048205 0.015771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.001986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.3770889323 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319565 0.000000 3.630932 2.983824 0.000000 2.421092 2.484102 1.559242 0.000000 4.857275 4.494730 1.542721 2.585111 0.000000 3.315421 3.211771 2.574839 1.537341 3.130053 0.000000 6.117958 5.430586 2.568092 3.964784 1.546196 4.548361 0.000000 1.402550 1.251664 2.522380 1.524245 3.910163 2.498873 5.087883 0.000000 7.381458 6.886480 3.948345 5.158445 2.573354 5.524139 1.543699 6.438353 0.000000 4.091868 3.236003 3.202767 2.570782 3.861256 1.419092 5.019339 3.054508 6.042457 0.000000 4.049996 4.512565 3.618515 2.561639 3.699081 1.416474 5.181263 3.624428 5.840560 2.443247 0.000000 5.273156 4.538753 4.496722 3.869141 4.875553 2.456634 5.972872 4.384387 6.775847 1.412053 2.820276 0.000000 5.244354 5.525146 4.803845 3.866176 4.749399 2.458940 6.110270 4.802303 6.596426 2.825144 1.413822 2.444005 0.000000 5.767670 5.540370 5.165625 4.381230 5.257156 2.844230 6.464285 5.114367 7.031588 2.452147 2.449575 1.414867 1.413491 0.000000 4.100976 2.780457 1.106509 2.184365 2.188080 2.804589 2.810264 2.775844 4.251421 2.903956 4.044673 4.170457 5.033826 5.088551 0.000000 3.616326 3.075362 1.108762 2.184421 2.178217 3.515605 2.798527 2.691330 4.236260 4.177114 4.532211 5.525542 5.800784 6.220824 1.774517 0.000000 2.406393 3.302870 2.187850 1.104502 2.802618 2.158504 4.244559 2.131638 5.265319 3.457401 2.610194 4.614330 4.021904 4.844056 3.093718 2.540047 0.000000 5.225284 4.825844 2.181631 2.818760 1.107915 2.770405 2.179909 4.245825 2.801225 3.369014 3.134274 4.134651 3.946679 4.386142 2.547827 3.095303 3.126213 0.000000 4.844624 4.991519 2.181788 2.815007 1.110578 3.488231 2.179836 4.182147 2.799459 4.511391 3.746419 5.499186 4.892466 5.664105 3.102488 2.531661 2.577443 1.776795 0.000000 6.412693 5.325303 2.792543 4.249059 2.177448 4.678828 1.109002 5.221275 2.181649 4.829912 5.482903 5.725466 6.286758 6.396346 2.578126 3.122797 4.775007 2.530813 3.092815 0.000000 6.107441 5.474544 2.792868 4.247962 2.181498 5.138204 1.109337 5.169739 2.182045 5.686356 5.857403 6.777596 6.922658 7.333763 3.125683 2.564561 4.437852 3.094882 2.536181 1.774716 0.000000 7.666532 7.140650 4.272884 5.317987 2.837807 5.368509 2.197484 6.684214 1.106259 5.776700 5.541029 6.298273 6.082461 6.441927 4.477471 4.802646 5.483653 2.613095 3.159770 2.547175 3.108053 0.000000 7.412665 7.254612 4.274249 5.318206 2.841850 5.776650 2.198420 6.645006 1.106464 6.515037 5.914803 7.274407 6.742125 7.379627 4.816799 4.458862 5.191850 3.166326 2.614425 3.108379 2.548535 1.785888 0.000000 8.271021 7.618292 4.765229 6.096993 3.536894 6.513680 2.202920 7.284147 1.105475 6.924589 6.907303 7.650563 7.634763 7.983111 4.936311 4.922984 6.255151 3.816672 3.816459 2.528537 2.528948 1.787250 1.787130 0.000000 4.098477 2.636223 3.104851 2.771465 4.042719 2.179775 4.993249 2.875144 6.187882 1.096303 3.436863 2.178347 3.921338 3.444736 2.496238 3.939345 3.823742 3.756633 4.833385 4.636385 5.543984 6.038230 6.765515 6.961847 0.000000 4.032095 4.957111 3.826869 2.756698 3.753839 2.177382 5.268613 3.881941 5.820501 3.437536 1.096763 3.917030 2.178136 3.441843 4.503579 4.580607 2.342598 3.365040 3.473150 5.775243 5.842751 5.618580 5.689005 6.918735 4.343406 0.000000 6.038904 4.992938 5.222076 4.744106 5.656428 3.446894 6.589493 5.082577 7.405169 2.174788 3.916180 1.095927 3.438091 2.179714 4.698302 6.219644 5.584595 4.922934 6.390818 6.176761 7.399914 6.892148 8.014040 8.190380 2.504172 5.012928 0.000000 5.993859 6.524941 5.684822 4.737927 5.458360 3.448579 6.805658 5.714067 7.106564 3.921006 2.177377 3.439219 1.095874 2.179940 6.014596 6.647535 4.697815 4.636519 5.439334 7.077265 7.630892 6.533670 7.133595 8.159406 5.017185 2.504352 4.346700 0.000000 6.794728 6.547106 6.222894 5.476975 6.230944 3.940017 7.363885 6.176297 7.813140 3.445262 3.443542 2.182667 2.181063 1.095787 6.095250 7.291155 5.918515 5.292137 6.638480 7.249226 8.285216 7.119864 8.178942 8.731840 4.349977 4.347827 2.513804 2.514160 0.000000 0.996597 2.390342 4.377104 3.286799 5.712751 4.101883 6.890263 1.968536 8.221914 4.655040 4.901801 5.798066 6.001620 6.393736 4.694004 4.264622 3.390177 6.101068 5.766165 7.101617 6.816356 8.533358 8.297210 9.066038 4.505842 4.958179 6.446652 6.770005 7.380291 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s4;s7;s6;s6;s10;s11;s12s13;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6662289 0.4880073 0.3362771 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= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 21112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.71D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.199174492937 -616.200702067113 -0.001527574176 -616.399138454308 -0.198436387195 -615.651530767742 0.747607686566 -616.457948868230 -0.806418100488 -616.527736047650 -0.069787179420 -616.528695575283 -0.000959527634 -616.528825608632 -0.000130033349 -616.528840611787 -0.000015003155 -616.528842461536 -0.000001849748 -616.528815596685 0.000026864850 -616.528815719446 -0.000000122761 -616.528815717587 0.000000001859 -616.528815814517 -0.000000096931 -616.528815828710 -0.000000014193 -616.528815828979 -0.000000000269 -616.528815829007 -0.000000000029 -616.528815829024 -0.000000000016 -616.528815829 18 6.133581131465e+02 -3.156962470445e+03 1.066698452537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.21D+02 6.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.97D+01 2.85D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.21D-01 4.50D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.25D-04 9.50D-04. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 9.88D-09 6.62D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.34D-13 6.56D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.65D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.578 14.846 142.560 -4.043 2.875 125.037 172.473 41.936 240.661 -11.955 11.575 271.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.800S 2017-04-30T21:12:12.000+02:00 -18.81256 -18.76811 -10.03778 -9.92735 -9.92182 -9.90893 -9.90811 -9.90803 -9.90779 -9.90439 -9.89939 -9.88961 -9.88912 -9.87953 -1.01769 -0.93729 -0.78439 -0.74149 -0.70545 -0.67595 -0.66365 -0.63496 -0.57362 -0.55365 -0.54780 -0.52001 -0.50784 -0.46335 -0.44923 -0.42497 -0.41421 -0.40915 -0.39905 -0.39534 -0.37746 -0.37296 -0.36933 -0.35712 -0.34378 -0.33994 -0.32444 -0.31880 -0.30748 -0.30074 -0.29260 -0.28767 -0.28136 -0.27681 -0.27635 -0.23698 -0.22758 -0.21998 -0.05910 -0.04061 -0.03187 0.03748 0.08650 0.09047 0.09241 0.09770 0.10800 0.11605 0.12291 0.13205 0.13784 0.14102 0.14817 0.15298 0.16264 0.17121 0.17293 0.17741 0.18754 0.19568 0.20410 0.21116 0.21912 0.22442 0.23094 0.23623 0.24685 0.25643 0.26779 0.27360 0.28003 0.28404 0.28947 0.29719 0.30789 0.31665 0.32900 0.33695 0.34327 0.35028 0.35877 0.36237 0.36774 0.37602 0.39054 0.39523 0.40230 0.41098 0.43010 0.43495 0.45443 0.45954 0.46889 0.47835 0.47990 0.49845 0.50415 0.51351 0.53105 0.55707 0.56118 0.59674 0.61274 0.61912 0.63276 0.64738 0.66278 0.69069 0.70002 0.74504 0.75038 0.78558 0.80248 0.83074 0.85241 0.86915 0.89908 0.91443 0.91700 0.94348 0.95844 0.98050 1.00231 1.01287 1.03448 1.04351 1.05157 1.08249 1.08667 1.09707 1.12550 1.13379 1.15418 1.18778 1.19394 1.21523 1.25188 1.27922 1.33356 1.35485 1.46435 1.52203 1.60984 1.71937 22.30488 22.44878 22.52411 22.54919 22.55686 22.60465 22.63977 22.65882 22.67734 22.68475 22.68815 22.77874 41.45057 41.54356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.409320 -0.236654 -0.415988 -0.310454 -0.340952 0.478847 -0.353199 0.144367 -0.697590 -0.382086 -0.431919 -0.235607 -0.224522 -0.242987 0.226746 0.204053 0.244374 0.216627 0.180034 0.199388 0.194620 0.212952 0.209285 0.216465 0.262120 0.234177 0.226103 0.226431 0.228956 0.375732 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 O O C C C C C C C C C C C C -0.033588 -0.236654 0.014812 -0.066080 0.055710 0.478847 0.040809 0.144367 -0.058889 -0.119966 -0.197742 -0.009505 0.001909 -0.014031 0.00000 1.13313397e-01 -2.66965688e-01 -4.65720150e-01 1.23578231e+02 1.48458971e+01 1.42559519e+02 -4.04264367e+00 2.87480664e+00 1.25036872e+02 -8.3084 -0.0007 -0.0005 -0.0003 4.6602 9.3612 34.0617 40.3033 43.3935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0375 40.2800 43.3802 65.5870 88.4772 101.2228 126.2089 180.9000 201.0316 231.3653 251.0946 288.3170 330.7313 401.2599 404.7650 452.8891 493.2808 572.6644 609.2405 621.4378 634.6329 705.2975 712.2056 726.4356 752.6372 779.3102 822.5781 855.8178 873.8528 913.7488 930.5490 938.0079 978.8349 988.8821 993.9312 998.5731 1026.9574 1044.0227 1046.7225 1077.8381 1080.4518 1111.6989 1122.5505 1172.2549 1190.5671 1191.9305 1206.3789 1225.3883 1259.3745 1269.2135 1290.8638 1298.3313 1323.3816 1337.4302 1352.1715 1357.0888 1384.4609 1390.2278 1442.6978 1462.3051 1468.1141 1477.2096 1477.7245 1480.7569 1487.9616 1593.1074 1609.6967 1654.8393 2959.7151 2968.8247 2973.2150 2982.3745 3005.0145 3025.4184 3036.7668 3055.9281 3070.1225 3072.6806 3119.7852 3125.7023 3137.5533 3147.5265 3163.5636 3499.6334 6.0755 3.5121 4.1491 1.6954 3.6482 4.2807 2.9416 2.7418 3.3529 1.2190 3.0675 5.6518 5.4551 2.9401 2.8289 3.9840 3.4722 3.0319 3.9121 2.7612 1.9493 1.9302 3.5308 1.1481 1.5534 1.9381 1.8716 1.2483 2.7267 1.7688 1.3802 1.8892 1.3947 5.2000 2.3157 1.7166 2.2408 2.0111 2.5238 1.6636 2.3891 2.2027 1.8749 1.0651 1.2145 2.0800 1.4704 1.3449 1.3897 1.3346 1.0647 1.3085 1.4722 1.2819 1.6781 1.6369 6.0956 1.2150 2.1432 1.0807 1.0710 1.0558 1.0741 2.1428 1.0865 6.0666 6.0306 8.2170 1.0607 1.0600 1.0364 1.0625 1.0954 1.0972 1.0909 1.0995 1.1005 1.0995 1.0857 1.0871 1.0919 1.0963 1.1016 1.0638 0.0041 0.0034 0.0046 0.0043 0.0168 0.0258 0.0276 0.0529 0.0798 0.0384 0.1139 0.2768 0.3516 0.2789 0.2731 0.4814 0.4978 0.5858 0.8555 0.6283 0.4626 0.5657 1.0552 0.3570 0.5185 0.6935 0.7461 0.5387 1.2268 0.8701 0.7041 0.9794 0.7873 2.9960 1.3479 1.0085 1.3924 1.2915 1.6291 1.1387 1.6432 1.6039 1.3920 0.8623 1.0143 1.7411 1.2608 1.1899 1.2986 1.2666 1.0453 1.2996 1.5191 1.3509 1.8077 1.7762 6.8838 1.3835 2.6282 1.3615 1.3601 1.3574 1.3819 2.7682 1.4173 9.0716 9.2067 13.2580 5.4747 5.5048 5.3981 5.5680 5.8281 5.9173 5.9272 6.0495 6.1117 6.1163 6.2262 6.2575 6.3329 6.3990 6.4955 7.6761 2.0856 0.0046 0.6252 0.0827 0.8373 0.1502 0.3018 0.6520 1.1647 0.0226 0.1881 2.3480 2.1848 2.0147 0.0252 5.9126 1.1852 54.0724 19.4969 49.9397 73.2449 54.6316 30.2990 19.7546 15.7936 23.5289 1.1702 0.0803 5.2843 2.0928 4.2045 8.3784 0.2941 10.9069 16.8136 9.1284 20.0702 25.6748 196.1374 11.6936 14.9960 9.4606 26.6296 0.1755 0.2722 0.2089 0.8584 5.0784 4.3078 8.3012 0.7896 2.8175 25.9309 1.0565 25.3250 15.9834 3.0795 10.7120 11.1626 2.6965 0.5249 11.0963 4.3725 19.2229 16.7836 2.2467 9.8486 181.1004 3.5738 46.0069 34.4250 42.3572 3.6906 8.4143 6.3105 39.3621 88.1059 59.2032 5.0370 0.3862 15.6925 29.8579 23.1454 20.3637 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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