Gaussian 09 GINC-KIMIK2024 CBGUSER 000232890 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20426.inp" -scrdir="/scratch/" chk=000232890.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232890 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 26 13 27 12 13 6 8 11 14 7 12 15 9 13 16 10 17 18 10 19 20 21 22 23 24 25 1.3799 0.9934 1.3785 0.9942 1.2073 1.207 1.5557 1.5385 1.5282 1.125 1.5454 1.5135 1.1242 1.5412 1.5161 1.1247 1.5331 1.1056 1.1098 1.5324 1.114 1.1062 1.1088 1.1067 1.0966 1.097 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 13 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 8 11 14 11 14 14 7 12 15 12 15 15 9 13 16 13 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 113.0762 112.9991 111.0273 110.9143 106.255 111.3323 108.3916 108.7306 112.0175 110.487 107.9587 108.8896 109.1649 108.2405 112.1973 109.8 109.181 109.252 108.3976 107.9084 110.7107 109.833 110.1787 110.1367 109.8129 106.0664 112.1157 108.1449 110.1445 109.2967 110.7334 106.1931 110.7155 109.9758 109.9683 110.2785 109.7336 106.0655 111.8292 110.9334 112.4752 107.0158 107.3654 106.9213 119.2364 108.9207 131.8415 119.4632 108.836 131.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 8 8 8 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 7 7 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 6 4 7 7 12 15 7 12 15 7 12 15 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 9 13 16 9 13 16 9 13 16 1 3 1 3 1 3 10 19 20 10 19 20 10 19 20 2 4 2 4 2 4 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -1.162 179.2275 -1.2086 178.5979 53.0667 -68.5262 173.2867 177.4078 55.8149 -62.3723 -64.5901 173.817 55.6298 -57.1655 -179.01 64.5034 178.7308 56.8863 -59.6003 59.1834 -62.6611 -179.1477 51.9726 171.3621 -68.9354 176.1401 -64.4704 55.2322 -64.5141 54.8754 174.5779 -50.4357 71.2592 -170.6243 72.0702 -166.2349 -48.1185 -169.9503 -48.2554 69.861 -112.524 67.9323 124.0522 -55.4915 5.4907 -174.053 52.1574 -68.4098 175.9443 -69.8502 169.5825 53.9367 172.8001 52.2329 -63.4129 140.8572 -39.3684 -95.703 84.0714 21.9547 -158.2709 58.7104 -63.4116 -179.8577 -179.6236 58.2544 -58.1918 -63.1734 174.7047 58.2585 -56.1555 65.7892 -177.7255 63.742 -174.3134 -57.8281 -179.6123 -57.6677 58.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5421 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00392 0.00440 0.00473 0.00562 0.00806 0.01848 0.01954 0.01980 0.02006 0.03287 0.03817 0.03972 0.04048 0.04172 0.04265 0.04504 0.04677 0.04811 0.04942 0.05296 0.05445 0.05563 0.05601 0.05645 0.05867 0.06383 0.07189 0.07988 0.08073 0.08172 0.08710 0.10352 0.12206 0.13977 0.14681 0.15950 0.16008 0.16027 0.16061 0.16664 0.17148 0.18139 0.19964 0.21786 0.23672 0.25175 0.26329 0.26583 0.27105 0.28056 0.28328 0.28701 0.29653 0.30664 0.30849 0.31136 0.31236 0.31589 0.32276 0.32392 0.32701 0.32782 0.32955 0.33067 0.33118 0.34034 0.34088 0.34595 0.46780 0.48701 0.48824 0.50181 0.85139 1.01181 RFO step: Lambda=-5.81038017D-07. 1 2 3 0.00200746 0.00000412 0.00000000 0.00000339 0.00000104 0.00000104 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 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 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 2.65390 1.88408 2.65233 1.88140 2.37031 2.36589 2.97601 2.92525 2.91667 2.09497 2.94729 2.87163 2.08599 2.94932 2.88476 2.09677 2.92152 2.09319 2.09464 2.91740 2.08714 2.08587 2.09792 2.09095 2.08827 2.08907 2.09120 1.90148 1.90159 1.95283 1.95587 1.82249 1.95501 1.88506 1.88503 1.95150 1.94084 1.86890 1.92750 1.90445 1.86743 1.97598 1.91701 1.91127 1.94965 1.86894 1.83470 1.95106 1.89669 1.91548 1.92257 1.90926 1.86685 1.95366 1.87396 1.90019 1.90710 1.93933 1.88732 1.93642 1.91188 1.92238 1.92229 1.90744 1.86202 1.94670 1.92221 1.94726 1.88709 1.88120 1.87680 2.10974 1.94195 2.23147 2.11570 1.93835 2.22883 -0.02386 3.11157 0.00070 -3.11661 0.88340 -1.28020 2.96859 3.09609 0.93250 -1.10191 -1.15112 2.96847 0.93407 -0.96439 -3.08999 1.15728 3.10564 0.98004 -1.05588 1.03193 -1.09367 -3.12958 0.89276 2.98815 -1.21220 3.10427 -1.08353 0.99932 -1.10519 0.99020 3.07304 -0.85600 1.33666 -2.94008 1.31506 -2.77547 -0.76902 -2.92011 -0.72745 1.27899 -1.78111 1.35380 2.32492 -0.82336 0.25420 -2.89409 0.90471 -1.18822 3.05561 -1.27035 2.91990 0.88054 3.01294 0.92001 -1.11935 3.08697 -0.02837 -0.98860 2.17924 1.03231 -2.08303 1.00452 -1.12145 3.11887 3.11515 0.98918 -1.05368 -1.12073 3.03648 0.99361 -0.96527 1.15461 -3.08839 1.10815 -3.05516 -1.01497 -3.09389 -0.97402 1.06617 0.00000 -0.00001 -0.00010 0.00004 -0.00011 0.00000 -0.00014 0.00002 0.00001 0.00001 0.00020 -0.00014 0.00003 0.00003 -0.00012 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00001 0.00005 0.00005 -0.00007 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00013 -0.00004 -0.00011 0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 -0.00007 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00005 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00005 0.00004 -0.00007 -0.00003 -0.00004 -0.00010 -0.00003 -0.00005 -0.00002 -0.00009 -0.00007 0.00003 0.00003 0.00002 0.00000 0.00016 0.00000 0.00004 0.00023 -0.00015 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00019 0.00023 -0.00001 -0.00006 0.00014 -0.00001 -0.00008 0.00003 0.00010 0.00005 0.00004 -0.00005 -0.00008 -0.00008 -0.00018 0.00036 0.00003 -0.00048 0.00005 0.00024 -0.00001 0.00010 0.00002 -0.00001 -0.00002 -0.00009 0.00007 0.00009 0.00006 -0.00008 0.00005 -0.00021 -0.00001 0.00002 0.00000 0.00006 0.00001 -0.00007 0.00007 0.00003 0.00006 -0.00009 -0.00002 -0.00005 0.00007 -0.00010 0.00002 0.00002 -0.00019 0.00017 -0.00006 0.00023 -0.00028 -0.00054 0.00002 -0.00003 0.00001 -0.00006 -0.00010 -0.00006 0.00004 -0.00001 0.00003 -0.00001 -0.00007 -0.00003 0.00009 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-0.00279 -0.00289 -0.00336 -0.00225 -0.00272 0.00014 -0.00009 -0.00028 0.00001 -0.00022 -0.00042 -0.00001 -0.00024 -0.00044 -0.00051 -0.00012 -0.00012 0.00025 0.00064 0.00064 -0.00109 -0.00071 -0.00070 2.65414 1.88407 2.65231 1.88151 2.37019 2.36592 2.97537 2.92537 2.91673 2.09500 2.94817 2.87129 2.08604 2.94916 2.88448 2.09674 2.92138 2.09314 2.09463 2.91751 2.08724 2.08595 2.09787 2.09090 2.08820 2.08899 2.09114 1.90123 1.90177 1.95309 1.95530 1.82292 1.95478 1.88503 1.88525 1.95181 1.94090 1.86946 1.92701 1.90400 1.86745 1.97567 1.91760 1.91083 1.94882 1.86969 1.83499 1.95095 1.89673 1.91561 1.92242 1.90936 1.86686 1.95377 1.87471 1.90085 1.90672 1.93886 1.88666 1.93639 1.91218 1.92220 1.92232 1.90721 1.86211 1.94667 1.92229 1.94726 1.88698 1.88133 1.87673 2.10976 1.94169 2.23172 2.11553 1.93841 2.22896 -0.02346 3.11187 -0.00001 -3.11776 0.88287 -1.28036 2.96804 3.09499 0.93176 -1.10302 -1.15199 2.96797 0.93318 -0.96416 -3.08952 1.15765 3.10662 0.98126 -1.05475 1.03280 -1.09256 -3.12857 0.89432 2.98960 -1.21078 3.10553 -1.08238 1.00043 -1.10397 0.99132 3.07412 -0.85542 1.33637 -2.93994 1.31559 -2.77581 -0.76894 -2.92012 -0.72833 1.27854 -1.78638 1.34840 2.31956 -0.82885 0.24964 -2.89877 0.90454 -1.18848 3.05538 -1.27040 2.91976 0.88043 3.01254 0.91952 -1.11981 3.08465 -0.03116 -0.99149 2.17588 1.03006 -2.08575 1.00466 -1.12154 3.11859 3.11516 0.98896 -1.05410 -1.12075 3.03624 0.99318 -0.96578 1.15448 -3.08851 1.10841 -3.05452 -1.01432 -3.09499 -0.97473 1.06547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000040 0.007920 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029659e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 26 13 27 12 13 6 8 11 14 7 12 15 9 13 16 10 17 18 10 19 20 21 22 23 24 25 1.4044 0.997 1.4036 0.9956 1.2543 1.252 1.5748 1.548 1.5434 1.1086 1.5596 1.5196 1.1039 1.5607 1.5265 1.1096 1.546 1.1077 1.1084 1.5438 1.1045 1.1038 1.1102 1.1065 1.1051 1.1055 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 12 13 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 13 5 5 5 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 27 8 11 14 11 14 14 7 12 15 12 15 15 9 13 16 13 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 108.9469 108.9532 111.889 112.063 104.4207 112.0141 108.0059 108.0043 111.813 111.2018 107.0801 110.4378 109.1171 106.9957 113.2152 109.8367 109.508 111.7065 107.0823 105.1205 111.7877 108.6725 109.7489 110.1553 109.3924 106.9626 111.9362 107.3698 108.8731 109.2689 111.1155 108.1356 110.9485 109.5426 110.1442 110.139 109.2883 106.6857 111.5375 110.1347 111.57 108.1223 107.7847 107.5328 120.8793 111.2656 127.854 121.2208 111.0594 127.7028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 26 26 27 27 8 8 8 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 6 8 8 8 14 14 14 5 5 5 12 12 12 15 15 15 5 5 7 7 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 6 4 7 7 12 15 7 12 15 7 12 15 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 9 13 16 9 13 16 9 13 16 1 3 1 3 1 3 10 19 20 10 19 20 10 19 20 2 4 2 4 2 4 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 -1.3673 178.28 0.04 -178.5685 50.6148 -73.3499 170.0875 177.3928 53.4281 -63.1345 -65.9545 170.0808 53.5181 -55.2556 -177.0434 66.3072 177.94 56.1522 -60.4973 59.1253 -62.6626 -179.312 51.1512 171.2081 -69.4538 177.8617 -62.0815 57.2566 -63.3227 56.7342 176.0723 -49.0451 76.5851 -168.4542 75.3474 -159.0224 -44.0617 -167.3101 -41.68 73.2807 -102.0498 77.5668 133.2081 -47.1753 14.5645 -165.8189 51.8361 -68.0801 175.0733 -72.7859 167.2979 50.4514 172.6288 52.7127 -64.1339 176.8706 -1.6253 -56.6426 124.8615 59.1468 -119.3491 57.5549 -64.2543 178.6981 178.4852 56.676 -60.3717 -64.2134 173.9774 56.9298 -55.3058 66.1541 -176.9516 63.4925 -175.0476 -58.1533 -177.2671 -55.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 0 172.09389999999996 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334389 0.000000 2.233619 5.337938 0.000000 5.193654 2.234715 5.274320 0.000000 3.400247 4.460720 3.185335 3.090759 0.000000 2.355620 3.596220 2.487185 2.996775 1.555661 0.000000 3.469424 2.355519 3.066692 2.488044 2.571188 1.545425 0.000000 4.289115 4.960149 3.184549 3.779332 1.538520 2.550431 2.977024 0.000000 4.389832 3.208436 3.131632 3.263671 2.973775 2.561857 1.541150 2.522030 0.000000 5.013265 4.122979 3.721299 3.316337 2.527029 2.978365 2.549792 1.533131 1.532357 0.000000 3.367599 5.812515 3.607457 4.364557 1.528246 2.540269 3.919491 2.532436 4.391230 3.888032 0.000000 1.379863 4.684017 1.207341 4.475343 2.521654 1.513465 2.488647 3.088292 3.111373 3.702060 2.948768 0.000000 4.586568 1.378494 4.539435 1.207023 3.126359 2.504873 1.516138 3.708417 2.492927 3.085100 4.504940 3.814544 0.000000 4.221674 4.142166 4.220907 2.327481 1.124984 2.159957 2.809504 2.173662 3.326049 2.749547 2.169169 3.461534 2.770180 0.000000 2.327706 3.619506 3.315472 2.994645 2.182304 1.124225 2.189283 3.504330 3.518747 3.955303 2.785247 2.149326 2.653473 2.433513 0.000000 3.379022 2.362175 3.136367 3.294091 3.531558 2.189814 1.124655 3.954595 2.175789 3.503705 4.718964 2.632779 2.147595 3.851964 2.587649 0.000000 5.178008 5.791859 4.146143 4.319777 2.177967 3.509957 3.994598 1.105577 3.483966 2.177116 2.754852 4.073668 4.500374 2.519491 4.336854 5.019653 0.000000 4.009508 5.577036 2.508075 4.698847 2.185547 2.835391 3.366433 1.109785 2.793342 2.176126 2.783471 2.784884 4.423703 3.103208 3.867306 4.135402 1.770040 0.000000 4.131840 4.050572 2.444278 4.289195 3.391805 2.857216 2.164562 2.791943 1.113957 2.171911 4.592250 2.821573 3.442690 4.027803 3.893191 2.430386 3.792593 2.602147 0.000000 5.313972 2.981036 4.076007 3.515054 3.980577 3.517167 2.184731 3.489457 1.106195 2.184485 5.446488 4.099167 2.691345 4.147007 4.346852 2.531870 4.335500 3.803070 1.775348 0.000000 5.640186 3.846336 4.659923 2.695594 2.801178 3.383815 2.852482 2.177494 2.180682 1.108823 4.202457 4.430577 2.800677 2.555272 4.154053 3.883430 2.506170 3.094887 3.095754 2.515797 0.000000 5.842861 4.959542 4.235700 4.308470 3.489175 3.990408 3.503867 2.175778 2.172093 1.106662 4.700495 4.482398 4.068708 3.760979 5.016769 4.327609 2.504578 2.502141 2.489153 2.513673 1.770128 0.000000 3.191501 5.880368 4.089536 4.473793 2.187329 2.744471 4.215032 3.497093 5.006661 4.706805 1.096607 3.197717 4.652170 2.552534 2.532221 4.888617 3.786066 3.777304 5.254289 6.026332 4.916880 5.617292 0.000000 4.452726 6.502752 4.537788 4.789577 2.176428 3.497649 4.736495 2.826235 5.035539 4.224742 1.096980 3.997526 5.144104 2.476624 3.740999 5.639506 2.598824 3.197408 5.310122 6.047482 4.397149 4.920592 1.763511 0.000000 3.075464 6.409545 3.102319 5.215470 2.195082 2.888438 4.289748 2.776585 4.612245 4.215404 1.096303 2.708388 5.163077 3.104813 3.284791 4.949953 3.059985 2.572974 4.546149 5.713631 4.766045 4.886767 1.766936 1.762189 0.000000 0.993436 6.168617 2.363138 6.151753 4.212861 3.257203 4.270421 4.919675 5.023295 5.679818 4.034123 1.991363 5.489187 5.118717 3.320442 4.062023 5.784699 4.442395 4.570571 5.929875 6.412172 6.401810 3.906639 5.075797 3.505001 0.000000 6.175614 0.994210 6.285821 2.364630 5.090083 4.386365 3.257893 5.629494 4.040175 4.760879 6.414887 5.581248 1.989890 4.579726 4.286578 3.347445 6.353885 6.353267 4.958196 3.725429 4.279896 5.572549 6.425465 7.013415 7.114725 7.044053 0.000000 1.0720139 0.6384682 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2.205135 2.931859 4.336945 2.815037 4.673108 4.267748 1.106613 2.756774 5.246450 3.097277 3.324831 4.991293 3.090798 2.613348 4.595776 5.769615 4.815398 4.934389 1.786839 1.784312 0.000000 0.997010 6.623991 2.375736 5.872862 4.169079 3.280128 4.368671 4.928806 5.142553 5.746254 3.948356 1.968649 5.552134 5.052573 3.369335 4.214483 5.768363 4.468400 4.700090 6.065199 6.468141 6.467564 3.816384 4.993936 3.394213 0.000000 6.551092 0.995596 6.292271 2.379367 5.066470 4.487497 3.282653 5.435792 3.838099 4.452547 6.468404 5.725955 1.966950 4.519899 4.494275 3.509429 6.089617 6.202696 4.806329 3.406455 3.893777 5.200630 6.573437 6.989624 7.177868 7.394369 0.000000 1.0538758 0.6032043 0.5707989 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5416 LenP2D= 18889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.100627431603 -651.223504716542 -0.122877284939 -651.335661815202 -0.112157098660 -650.449514646592 0.886147168610 -651.365429284095 -0.915914637503 -651.462127684273 -0.096698400178 -651.465407011872 -0.003279327600 -651.465515259686 -0.000108247814 -651.465523347853 -0.000008088167 -651.465645659024 -0.000122311171 -651.465644962597 0.000000696427 -651.465646164789 -0.000001202192 -651.465646256249 -0.000000091460 -651.465646282552 -0.000000026303 -651.465646283199 -0.000000000647 -651.465646283279 -0.000000000080 -651.465646283280 -0.000000000001 -651.465646283281 -0.000000000001 -651.465646283 18 6.490310843694e+02 -3.288142799092e+03 1.105908143039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26010959e-01 -3.09098920e-01 7.44016274e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006269932 -0.022483436 0.020877438 0.016378568 -0.020067145 -0.017924607 -0.017575715 0.032732291 -0.062815018 0.001547724 0.043580093 0.057868306 0.003583778 0.005689667 0.008150784 0.003764964 -0.001407352 0.009024741 0.000537212 -0.011499227 -0.003560003 -0.002121331 0.004890078 -0.000697165 -0.001161383 0.002753548 -0.015251881 0.003508804 0.008512123 -0.003600270 -0.001999909 0.000664027 0.006159931 0.015297729 -0.026143739 0.049595377 -0.004328847 -0.036007396 -0.044197109 -0.008273866 -0.002532343 -0.007363372 -0.004161357 0.006208429 -0.010602997 0.002542274 0.010123606 0.007213191 0.000508311 0.000497592 0.002256255 0.001337355 -0.000545575 0.000646496 0.003040524 0.000890949 0.004178359 0.001130494 -0.001062193 0.001088000 -0.000835127 -0.000273748 0.000651713 0.000000277 -0.000698557 -0.001063279 0.000258891 -0.005017885 0.003897714 0.000078097 0.005516690 0.002013515 -0.004696240 -0.000954554 -0.005213860 0.000039025 0.003184250 -0.003792685 -0.002130320 0.003449807 0.002460425 0.062815018 0.015960083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.479314046404 -651.479399092291 -0.000085045887 -651.479391331794 0.000007760497 -651.479400458954 -0.000009127161 -651.479400585770 -0.000000126815 -651.479400627537 -0.000000041767 -651.479400629163 -0.000000001626 -651.479400629410 -0.000000000247 -651.479400629447 -0.000000000037 -651.479400629 9 6.484086487921e+02 -3.263554915703e+03 1.093997751666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.816894 -18.814237 -18.774806 -18.770867 -10.044041 -10.040206 -9.934736 -9.925981 -9.909741 -9.896520 -9.892626 -9.888460 -9.882341 -1.023942 -1.019915 -0.943045 -0.938557 -0.776778 -0.709196 -0.695976 -0.639443 -0.603733 -0.578324 -0.536702 -0.533075 -0.503557 -0.446011 -0.445075 -0.425694 -0.421150 -0.415622 -0.409540 -0.390506 -0.379372 -0.375745 -0.363295 -0.350810 -0.339874 -0.336601 -0.329665 -0.325887 -0.316112 -0.295850 -0.288937 -0.280274 -0.279150 -0.268829 -0.264868 -0.239582 -0.230554 -0.064063 -0.054750 0.029517 0.036414 0.087689 0.093609 0.097194 0.111672 0.114167 0.124144 0.132744 0.143254 0.149977 0.156534 0.164304 0.168348 0.170981 0.171534 0.189708 0.193406 0.195483 0.203792 0.211194 0.220199 0.230642 0.241191 0.243742 0.256173 0.284899 0.288267 0.292462 0.307248 0.317423 0.324550 0.348599 0.354732 0.367089 0.372576 0.379767 0.407148 0.422944 0.433555 0.446227 0.453457 0.458698 0.472145 0.478830 0.488043 0.492115 0.507215 0.514753 0.534876 0.556043 0.576093 0.601234 0.616372 0.652747 0.679231 0.692301 0.715138 0.734730 0.755040 0.765189 0.786484 0.820183 0.838431 0.853243 0.865797 0.880578 0.904034 0.932785 0.971672 0.982639 0.998650 1.013294 1.050993 1.067660 1.079384 1.098635 1.126721 1.138785 1.148307 1.167586 1.179023 1.197428 1.241344 1.263261 1.278869 1.385161 1.438533 1.465796 1.604651 1.635251 1.704113 1.757629 22.365904 22.446353 22.520454 22.609785 22.627110 22.660047 22.669645 22.682925 22.690013 41.456776 41.459773 41.529226 41.557157 29.115945 29.115848 29.116898 29.116807 15.957082 15.956763 15.956860 15.956283 15.958879 15.957403 15.958044 15.957495 15.956536 2.506218 2.506687 2.855616 2.856238 1.376964 1.432715 1.444774 1.603870 1.493460 1.824926 1.523112 1.448181 1.545328 1.288697 1.468250 1.663757 1.977490 1.442056 1.952194 1.602728 1.311459 1.414298 1.387127 1.924473 1.757664 1.349162 1.432138 1.620141 1.301075 1.256840 1.680210 1.919507 2.353297 1.467676 1.381933 2.445873 2.307345 2.257835 2.342334 1.594318 1.518799 1.264702 1.130186 1.443169 1.278608 1.419326 1.473576 1.672213 1.189384 1.246315 1.836946 1.686447 1.478927 1.248624 1.463453 1.515971 1.219945 1.616654 1.262431 1.503425 1.315792 1.577476 1.705301 1.463761 1.191063 1.865056 1.550467 1.875893 1.520203 1.614724 1.751420 1.748829 1.782329 1.783403 1.768299 1.940577 1.891424 1.930155 2.211848 2.418092 2.198120 2.344691 2.737446 2.189613 2.493736 2.832226 2.379856 2.021777 1.929699 2.192362 2.231606 2.434933 2.491878 2.166402 2.645821 2.503266 2.205540 2.466765 2.351522 2.857373 2.599874 2.774900 2.778311 2.867111 2.736138 3.022997 2.530341 2.998664 2.988015 2.866974 2.843216 2.679093 3.096663 3.015681 2.708002 2.919109 2.790744 2.685782 2.886216 2.859796 2.763506 2.743398 2.716996 2.859999 2.860554 2.905330 2.967787 3.046630 4.858691 4.762679 5.178270 5.267468 57.408508 57.402047 57.411476 57.410207 57.409739 57.400917 57.371618 57.382489 57.384231 105.853644 105.853164 105.841945 105.839601 6.484086487921D+02 PT1724.100S 2017-12-15T05:02:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.419912 -0.416607 -0.203194 -0.203358 -0.065132 -0.209562 -0.196342 -0.438085 -0.457760 -0.417646 -0.767411 0.110638 0.126434 0.280228 0.264919 0.261266 0.202363 0.229488 0.259603 0.221338 0.220126 0.204674 0.226107 0.223025 0.222319 0.369589 0.372893 0.00000 -10.04021 -9.93474 -9.92598 -9.90974 -9.89652 -9.89263 -9.88846 -9.88234 -1.02394 -1.01992 -0.94304 -0.93856 -0.77678 -0.70920 -0.69598 -0.63944 -0.60373 -0.57832 -0.53670 -0.53307 -0.50356 -0.44601 -0.44507 -0.42569 -0.42115 -0.41562 -0.40954 -0.39051 -0.37937 -0.37574 -0.36330 -0.35081 -0.33987 -0.33660 -0.32966 -0.32589 -0.31611 -0.29585 -0.28894 -0.28027 -0.27915 -0.26883 -0.26487 -0.23958 -0.23055 -0.06406 -0.05475 0.02952 0.03641 0.08769 0.09361 0.09719 0.11167 0.11417 0.12414 0.13274 0.14325 0.14998 0.15653 0.16430 0.16835 0.17098 0.17153 0.18971 0.19341 0.19548 0.20379 0.21119 0.22020 0.23064 0.24119 0.24374 0.25617 0.28490 0.28827 0.29246 0.30725 0.31742 0.32455 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-0.71559 0.34643 0.67356 -0.06106 -0.38799 0.98251 -0.24274 0.22682 -1.52403 0.10129 0.27132 0.05478 -0.38808 0.28953 -0.14527 -0.49956 -0.05478 0.05162 -0.13216 0.00147 -0.09493 -0.15034 0.10103 -0.05436 0.01004 0.12004 0.24489 0.51402 -0.19943 0.10067 0.26646 0.21357 0.07275 0.33385 -0.19264 -0.00936 0.04163 -0.02549 0.02188 -0.05222 -0.00554 -0.04537 -0.00248 -0.01599 0.00141 -0.00392 0.00180 0.01123 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85932 0.95610 0.89462 1.08444 1.15280 1.20065 0.30951 0.39497 0.42886 1.13237 0.85936 0.95418 0.89194 0.98867 1.26486 1.19021 0.20736 0.51519 0.41252 1.13253 0.85915 0.97602 0.85061 1.19562 1.13490 1.04655 0.40551 0.40575 0.22960 1.13254 0.85915 0.97660 0.85313 1.30814 1.01635 1.05191 0.45239 0.37405 0.20611 1.17434 0.81410 0.72326 0.57457 0.90036 0.82372 0.88168 0.08296 0.00339 0.08861 1.17428 0.81402 0.72013 0.65274 0.83663 0.90546 0.89814 0.02718 0.09964 0.05652 1.17430 0.81402 0.72199 0.64524 0.83362 0.91903 0.87895 0.05652 0.13863 0.02195 1.17429 0.81422 0.72111 0.63894 0.88325 0.89069 0.88719 0.12760 0.15894 0.12389 1.17428 0.81421 0.72120 0.65870 0.95027 0.83662 0.87533 0.21282 0.04239 0.15760 1.17429 0.81424 0.72180 0.63455 0.87868 0.87759 0.90214 0.12728 0.12317 0.15520 1.17424 0.81430 0.72270 0.72287 0.87820 0.92470 0.90737 0.15890 0.23266 0.20987 1.17472 0.81378 0.80958 0.29194 0.83417 0.74278 0.83260 0.14794 0.14776 0.09232 1.17472 0.81384 0.80985 0.26247 0.85013 0.69882 0.86031 0.10885 0.20071 0.08899 0.51415 0.22746 0.50980 0.21406 0.50867 0.22879 0.51431 0.28720 0.51182 0.26716 0.51008 0.23472 0.51283 0.25286 0.51401 0.28468 0.51441 0.27969 0.50999 0.26121 0.51049 0.27298 0.51147 0.27170 0.47333 0.15356 0.47272 0.14837 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.413676 -0.416648 -0.236242 -0.230362 -0.066996 -0.184730 -0.204245 -0.420118 -0.443421 -0.408948 -0.745805 0.112413 0.131303 0.258389 0.276139 0.262536 0.198492 0.221015 0.255200 0.234311 0.201308 0.205905 0.228794 0.216536 0.216832 0.373114 0.378904 0.00000 1.58550936e-01 2.67833240e-02 -5.54683562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4030 0.0681 -0.1410 0.4323 -68.0470 -73.6930 -86.7509 2.3786 -2.9331 1.8535 8.1166 2.4706 -10.5873 2.3786 -2.9331 1.8535 34.1967 -10.8751 -10.5087 -6.7577 -23.4484 5.7415 1.7318 6.9413 -7.7734 -4.6439 -1182.3085 -749.8125 -666.6133 30.1454 90.6808 10.6438 21.9998 -2.6990 -0.7093 -331.2276 -421.1442 -233.7654 6.1238 27.6699 -9.1597 0 -651.4794006 9.464E-9 9.009E-5 6.0345294,1.8368441,-7.8713735,1.7684652,-2.1807071,1.3780662 C01 [X(C9H14O4)] 0.1585509 0.0267833 -0.0554684 @ -0.000002021 0.000001382 0.000008353 -0.000103297 -0.000009189 0.000106079 -0.000028441 -0.000009725 0.000121756 0.000044139 -0.000012807 0.000014281 0.000153152 -0.000130830 -0.000084213 -0.000503856 0.000143662 0.000113082 0.000287129 -0.000111503 0.000057841 -0.000030936 0.000041298 -0.000029545 0.000052066 -0.000116714 0.000152417 -0.000002803 0.000027000 0.000062815 -0.000065834 -0.000030789 -0.000040433 0.000157412 0.000063862 -0.000112374 -0.000051622 0.000034033 -0.000220329 -0.000005739 0.000028132 0.000014559 0.000026584 -0.000029787 0.000015307 -0.000050443 -0.000045782 0.000033708 0.000018740 -0.000006286 -0.000034540 0.000010911 0.000021492 -0.000008663 0.000030757 0.000061170 -0.000072494 -0.000007375 0.000040302 -0.000055402 0.000014382 -0.000001086 -0.000020399 0.000009367 -0.000024976 0.000002088 -0.000001517 0.000057120 -0.000019238 -0.000015891 -0.000020674 -0.000028427 0.000021638 0.000020999 0.000012253 0.000002973 0.000013076 -0.000009968 0.000040525 -0.000003378 0.000021488 172.09389999999996 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232890 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21077.inp" -scrdir="/scratch/" chk=000232890-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 000232890 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000537 0.000141 0.036524 0.007704 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.086175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.6691534252 158 368 158 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831042 0.000000 2.313819 5.376930 0.000000 4.913658 2.314966 5.221938 0.000000 3.379810 4.474374 3.268564 3.247145 0.000000 2.414441 3.776209 2.494355 2.861624 1.574838 0.000000 3.618154 2.416633 3.029866 2.497086 2.595746 1.559636 0.000000 4.338778 4.750701 3.337868 4.158179 1.547976 2.587282 2.996876 0.000000 4.565701 2.920935 3.162131 3.599940 3.010574 2.605245 1.560714 2.545619 0.000000 5.129070 3.738713 3.825714 3.857018 2.561814 3.023797 2.572829 1.546001 1.543823 0.000000 3.283422 5.928053 3.751495 4.403910 1.543434 2.586183 3.969406 2.563109 4.452475 3.937740 0.000000 1.404384 4.907959 1.254315 4.318105 2.553482 1.519602 2.529197 3.194109 3.220447 3.817683 2.991787 0.000000 4.681844 1.403552 4.520033 1.251977 3.211881 2.525600 1.526547 3.797863 2.555097 3.187667 4.594452 3.835520 0.000000 4.169696 4.116980 4.262054 2.557433 1.108609 2.139794 2.808839 2.164760 3.343406 2.773582 2.160772 3.452407 2.852214 0.000000 2.383896 3.950908 3.308307 2.565206 2.172505 1.103857 2.186006 3.506265 3.535134 3.962590 2.817766 2.123278 2.619580 2.377017 0.000000 3.584703 2.609180 3.028320 3.135844 3.543281 2.195303 1.109562 3.956940 2.164328 3.500926 4.764824 2.652663 2.108347 3.840640 2.608791 0.000000 5.191410 5.515364 4.327476 4.754164 2.172805 3.535266 4.007214 1.107671 3.507983 2.190244 2.762610 4.173430 4.583656 2.497587 4.320470 5.017401 0.000000 4.082936 5.414324 2.709161 5.000850 2.187333 2.880421 3.392268 1.108439 2.818073 2.180995 2.814392 2.920385 4.505087 3.087189 3.889656 4.146431 1.781005 0.000000 4.319123 3.841387 2.471269 4.521130 3.405924 2.883353 2.164463 2.807960 1.104469 2.174538 4.639477 2.937247 3.473731 4.019751 3.903399 2.407017 3.818765 2.627611 0.000000 5.498261 2.509406 4.088786 3.876668 4.007698 3.541504 2.183733 3.512243 1.103794 2.197619 5.497420 4.194850 2.716268 4.154739 4.340193 2.506663 4.359840 3.833799 1.788056 0.000000 5.737852 3.384415 4.749294 3.379019 2.839702 3.423226 2.873634 2.184229 2.189993 1.110173 4.248496 4.526363 2.916601 2.595740 4.150728 3.881955 2.503208 3.096209 3.095997 2.517920 0.000000 5.961448 4.492310 4.350281 4.901172 3.519782 4.032837 3.523935 2.189213 2.176285 1.106484 4.745860 4.605032 4.171255 3.788608 5.023687 4.318943 2.534275 2.500889 2.489739 2.536372 1.778252 0.000000 3.076491 6.116763 4.205034 4.332635 2.203550 2.785612 4.266763 3.530159 5.071764 4.758579 1.105063 3.211051 4.722022 2.539148 2.574073 4.945502 3.792766 3.818386 5.307185 6.076267 4.962407 5.665904 0.000000 4.374424 6.529165 4.698138 4.929260 2.186086 3.539700 4.774029 2.830734 5.074496 4.246909 1.105488 4.050922 5.235565 2.475075 3.771270 5.673566 2.575505 3.201477 5.337343 6.076205 4.416637 4.938129 1.789759 0.000000 2.978936 6.529615 3.265571 5.245703 2.205135 2.931859 4.336944 2.815036 4.673108 4.267747 1.106613 2.756774 5.246450 3.097277 3.324831 4.991293 3.090798 2.613347 4.595777 5.769615 4.815399 4.934389 1.786839 1.784311 0.000000 0.997011 6.623991 2.375736 5.872862 4.169079 3.280129 4.368671 4.928807 5.142553 5.746253 3.948356 1.968649 5.552135 5.052574 3.369335 4.214483 5.768363 4.468400 4.700091 6.065199 6.468141 6.467564 3.816385 4.993936 3.394213 0.000000 6.551091 0.995597 6.292271 2.379367 5.066469 4.487496 3.282652 5.435792 3.838099 4.452547 6.468404 5.725955 1.966949 4.519899 4.494275 3.509429 6.089616 6.202696 4.806329 3.406455 3.893776 5.200629 6.573437 6.989624 7.177868 7.394369 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,10,8,9,5,7,6,13,12,2,4,1,3/CRV:8.3,9.3,11.1,13.1/rA:27OOO1O1CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s1s3s6;s2s4s7;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0538758 0.6032044 0.5707990 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= 5671 NPrTT= 28756 LenC2= 5416 LenP2D= 18889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.111627621869 -651.226544231097 -0.114916609228 -651.298632889580 -0.072088658482 -650.634704777144 0.663928112435 -651.422723021133 -0.788018243989 -651.466472434951 -0.043749413818 -651.478811745049 -0.012339310098 -651.479037680509 -0.000225935460 -651.479044760125 -0.000007079616 -651.479051114889 -0.000006354764 -651.479449320601 -0.000398205712 -651.479449665537 -0.000000344936 -651.479449583268 0.000000082269 -651.479449796497 -0.000000213229 -651.479449824066 -0.000000027569 -651.479449824562 -0.000000000496 -651.479449824595 -0.000000000034 -651.479449824620 -0.000000000025 -651.479449824629 -0.000000000009 -651.479449825 19 6.484084019155e+02 -3.263554610263e+03 1.093997605098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.40D+02 3.24D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 5.89D+01 1.30D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.97D-01 4.75D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 7.91D-05 7.30D-04. 44 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 5.42D-09 5.77D-06. 5 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 5.80D-13 1.02D-07. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 2.76D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.442 3.136 94.445 -2.987 -2.077 102.654 171.118 7.273 149.802 -3.033 -11.620 208.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.400S 2017-12-15T05:08:31.000+01:00 -18.81690 -18.81424 -18.77481 -18.77087 -10.04405 -10.04021 -9.93475 -9.92600 -9.90974 -9.89652 -9.89262 -9.88846 -9.88234 -1.02394 -1.01992 -0.94305 -0.93856 -0.77679 -0.70920 -0.69598 -0.63945 -0.60373 -0.57833 -0.53670 -0.53307 -0.50356 -0.44602 -0.44508 -0.42570 -0.42116 -0.41563 -0.40954 -0.39051 -0.37937 -0.37575 -0.36330 -0.35081 -0.33987 -0.33661 -0.32966 -0.32588 -0.31611 -0.29585 -0.28894 -0.28027 -0.27915 -0.26883 -0.26487 -0.23958 -0.23055 -0.06407 -0.05475 0.02951 0.03641 0.08770 0.09361 0.09719 0.11167 0.11416 0.12414 0.13274 0.14325 0.14998 0.15653 0.16430 0.16835 0.17098 0.17154 0.18971 0.19340 0.19548 0.20379 0.21119 0.22020 0.23064 0.24118 0.24374 0.25616 0.28490 0.28827 0.29246 0.30724 0.31742 0.32455 0.34860 0.35474 0.36709 0.37257 0.37977 0.40715 0.42294 0.43355 0.44623 0.45345 0.45869 0.47214 0.47882 0.48803 0.49211 0.50720 0.51475 0.53486 0.55604 0.57609 0.60123 0.61636 0.65273 0.67923 0.69229 0.71514 0.73473 0.75502 0.76520 0.78647 0.82017 0.83842 0.85324 0.86578 0.88057 0.90403 0.93277 0.97167 0.98263 0.99866 1.01328 1.05101 1.06765 1.07939 1.09863 1.12672 1.13878 1.14832 1.16759 1.17903 1.19743 1.24134 1.26324 1.27887 1.38516 1.43852 1.46576 1.60465 1.63524 1.70411 1.75762 22.36589 22.44634 22.52045 22.60978 22.62710 22.66004 22.66963 22.68291 22.69001 41.45677 41.45977 41.52922 41.55716 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.413658 -0.416619 -0.236230 -0.230359 -0.066714 -0.185346 -0.204400 -0.420213 -0.443050 -0.408916 -0.745829 0.112575 0.131282 0.258364 0.276305 0.262582 0.198495 0.220996 0.255089 0.234260 0.201283 0.205909 0.228795 0.216546 0.216837 0.373110 0.378909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.040549 -0.037710 -0.236230 -0.230359 0.191650 0.090958 0.058182 -0.000722 0.046298 -0.001723 -0.083651 0.112575 0.131282 0.00000 1.62552297e-01 1.71976909e-02 -4.68459751e-02 1.14441898e+02 3.13569245e+00 9.44452524e+01 -2.98734245e+00 -2.07652485e+00 1.02654058e+02 0.0004 0.0006 0.0007 10.2934 15.6078 21.5599 35.9162 41.7073 86.8804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8736 41.5204 86.8454 109.9085 145.2261 151.0292 215.8197 227.2739 261.1207 291.7615 321.6158 342.0732 375.1293 419.7501 441.6497 508.8407 529.5529 572.0729 613.8235 632.7425 651.8153 702.4190 729.9911 766.2369 804.6486 858.1887 861.5761 886.6890 930.1125 948.5341 975.5019 996.1629 1033.0018 1048.8877 1067.2091 1091.7328 1105.8524 1110.5277 1138.5997 1167.2379 1204.2158 1231.9867 1250.9839 1252.0430 1271.8056 1295.2793 1312.8101 1315.7415 1337.4254 1345.0376 1359.6518 1367.5364 1381.1556 1394.6018 1462.0478 1468.0971 1473.2368 1474.5331 1481.3837 1643.9332 1652.5911 2966.3345 2973.5955 2978.1070 2985.7159 2992.3945 3018.0924 3034.0630 3042.3049 3049.5005 3067.2142 3078.1384 3082.7153 3495.8684 3515.0028 10.3247 8.9011 4.5907 3.2971 5.0451 4.6027 2.0050 1.2757 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