Gaussian 09 GINC-KIMIK2067 CBGUSER 000266997 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18458.inp" -scrdir="/scratch/" chk=000266997.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266997 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 10 13 8 13 5 8 11 14 10 15 16 7 8 17 18 9 19 20 12 21 22 23 24 25 26 27 13 28 29 1.461 1.3761 1.2101 1.2112 1.54 1.5383 1.5294 1.1207 1.5256 1.1138 1.109 1.5331 1.5156 1.1111 1.1106 1.5342 1.1123 1.1075 1.5346 1.1091 1.1139 1.1059 1.1051 1.0992 1.0961 1.0962 1.5028 1.1108 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 5 8 8 11 4 4 4 10 10 15 7 7 7 8 8 17 6 6 6 9 9 19 2 2 4 7 7 7 12 12 21 1 1 1 5 5 23 4 4 4 25 25 26 9 9 9 13 13 28 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 11 14 11 14 14 10 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 4 6 6 12 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 3 12 12 117.8675 109.4825 111.8448 108.8845 107.8112 109.9781 108.8245 113.3833 109.4343 110.0286 109.8859 108.5984 105.1859 112.5626 109.3863 110.1588 107.9908 111.6029 104.805 114.5467 108.6474 108.9127 108.0334 110.0667 106.3023 121.7302 122.3499 115.908 114.6045 108.7558 109.5975 108.6656 109.4334 105.3719 108.814 109.5611 101.9504 113.17 112.3343 110.3907 111.4024 111.3343 111.65 107.5934 107.4411 107.1922 111.0313 110.9515 109.687 109.0357 109.5892 106.4325 121.6733 109.7818 128.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 8 8 8 11 11 11 14 14 14 5 5 11 11 14 14 5 5 5 8 8 8 14 14 14 4 4 4 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 23 24 3 12 10 15 16 10 15 16 10 15 16 2 6 2 6 2 6 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 9 19 20 9 19 20 9 19 20 2 4 2 4 2 4 12 21 22 12 21 22 12 21 22 13 28 29 13 28 29 13 28 29 1 3 1 3 1 3 97.1536 -27.0536 -144.0 10.0306 -169.3655 93.3032 -29.7579 -144.8629 -147.2655 89.6733 -25.4316 -26.9647 -150.0259 94.8691 52.9759 -128.2471 -68.9095 109.8674 172.5739 -8.6491 -60.4189 59.688 179.4528 59.9923 -179.9008 -60.1359 179.2453 -60.6478 59.117 -67.9937 54.0494 179.8915 54.8185 176.8615 -57.2964 169.3774 -68.5795 57.2626 -54.3384 66.5459 -178.0636 -174.3895 -53.5052 61.8853 70.918 -168.1977 -52.8072 -39.6974 141.534 81.1567 -97.612 -164.1629 17.0685 -64.1624 174.0181 59.3059 174.6152 52.7958 -61.9164 58.9437 -62.8757 -177.5879 73.8541 -47.5716 -164.8759 -164.2772 74.297 -43.0072 -49.7021 -171.1278 71.5679 63.3727 -115.9702 -174.0853 6.5719 -57.9547 122.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5890 LenP2D= 20430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00291 0.00382 0.00401 0.00490 0.00922 0.01042 0.01687 0.02384 0.03031 0.03091 0.03548 0.03803 0.04018 0.04348 0.04394 0.04716 0.04770 0.04813 0.04991 0.05236 0.05339 0.05526 0.05648 0.05845 0.06472 0.07713 0.08488 0.08652 0.08746 0.08814 0.09311 0.09842 0.10258 0.11083 0.11502 0.12610 0.12940 0.13402 0.14652 0.15720 0.15989 0.16012 0.16050 0.16845 0.18659 0.21977 0.22477 0.23732 0.24805 0.25021 0.26216 0.27139 0.28176 0.28404 0.29080 0.29460 0.29809 0.30163 0.31262 0.31629 0.31851 0.32206 0.32288 0.32347 0.32463 0.32488 0.32540 0.32695 0.32724 0.32853 0.33048 0.33142 0.33465 0.33780 0.34109 0.34125 0.36494 0.49637 0.81429 0.99387 RFO step: Lambda=-2.19027654D-07. 1 2 3 0.00196651 0.00000204 0.00000000 0.00000776 0.00000766 0.00000766 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.81940 2.64991 2.38291 2.36779 2.94482 2.92221 2.93013 2.09414 2.89664 2.09077 2.09508 2.92498 2.89301 2.10293 2.08955 2.92803 2.09000 2.09480 2.93151 2.09268 2.08510 2.08884 2.08681 2.08637 2.08848 2.08840 2.87512 2.08753 2.09509 2.06624 1.91919 1.92516 1.89875 1.90617 1.90394 1.91046 1.99526 1.89291 1.90033 1.92125 1.87694 1.87339 1.99497 1.90132 1.95429 1.85716 1.91471 1.83150 2.01094 1.89111 1.89141 1.88003 1.91544 1.86994 2.09636 2.12320 2.06267 2.01396 1.88483 1.90907 1.87804 1.90755 1.86441 1.88727 1.89553 1.85768 1.96780 1.94299 1.90859 1.91905 1.92974 1.94631 1.89907 1.88312 1.88517 2.01114 1.94842 1.89682 1.86715 1.86668 1.86687 2.15006 1.93234 2.20078 2.27368 0.13299 -1.92020 0.09386 -3.05310 1.26372 -0.88706 -2.92033 -2.91611 1.21630 -0.81697 -0.82041 -2.97119 1.27872 1.14644 -2.04142 -0.96834 2.12698 -3.05579 0.03954 -1.08147 1.01588 3.11366 1.02968 3.12703 -1.05838 3.11309 -1.07274 1.02503 -1.09108 1.00486 -3.12582 1.04432 3.14026 -0.99043 3.07997 -1.10727 1.04523 -1.05190 1.05484 3.07825 -3.12634 -1.01960 1.00381 1.13903 -3.03743 -1.01401 -0.46118 2.72743 1.63806 -1.45652 -2.67275 0.51586 -1.07373 3.10794 1.08507 3.09668 0.99517 -1.02770 1.06651 -1.03500 -3.05786 1.19915 -0.93522 -2.99015 -2.97883 1.16999 -0.88494 -0.96046 -3.09483 1.13343 0.71795 -2.42920 2.89532 -0.25183 -1.39242 1.74361 0.00008 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00008 0.00000 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00004 0.00007 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00010 -0.00010 0.00006 0.00002 -0.00017 -0.00007 0.00009 0.00001 0.00002 0.00000 0.00001 0.00005 -0.00005 0.00003 -0.00005 -0.00003 0.00002 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00013 -0.00003 -0.00002 -0.00016 0.00005 -0.00003 -0.00009 -0.00012 0.00025 -0.00006 0.00000 -0.00012 -0.00003 0.00015 -0.00009 0.00009 -0.00005 -0.00023 -0.00006 -0.00001 0.00027 0.00008 0.00008 0.00004 -0.00019 0.00007 0.00003 -0.00003 -0.00012 -0.00018 0.00024 0.00003 -0.00005 0.00004 0.00001 -0.00012 0.00010 0.00023 -0.00016 -0.00029 0.00003 0.00002 0.00014 -0.00009 0.00010 0.00001 -0.00001 0.00001 -0.00002 -0.00030 0.00010 -0.00021 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0.00032 -0.00023 0.00008 -0.00021 -0.00011 -0.00011 -0.00027 0.00009 0.00016 0.00017 -0.00004 0.00001 0.00002 -0.00004 -0.00029 0.00030 -0.00001 -0.00001 -0.00012 0.00016 0.00022 -0.00011 0.00006 0.00004 -0.00026 0.00004 -0.00019 0.00002 0.00041 -0.00015 -0.00010 0.00005 0.00003 0.00009 -0.00011 0.00005 -0.00010 0.00003 -0.00017 -0.00020 -0.00029 0.00028 0.00033 0.00009 -0.00001 -0.00005 0.00007 0.00106 0.00134 0.00106 -0.00142 -0.00023 -0.00081 -0.00125 -0.00116 -0.00050 -0.00093 -0.00085 -0.00058 -0.00102 -0.00094 0.00017 0.00089 0.00010 0.00082 -0.00004 0.00067 -0.00086 -0.00072 -0.00069 -0.00056 -0.00042 -0.00039 -0.00060 -0.00046 -0.00043 -0.00036 -0.00056 -0.00068 0.00021 0.00002 -0.00011 0.00000 -0.00019 -0.00032 0.00061 0.00026 0.00023 0.00067 0.00032 0.00029 0.00083 0.00048 0.00046 0.00128 0.00055 0.00099 0.00026 0.00110 0.00037 -0.00062 -0.00073 -0.00076 -0.00044 -0.00055 -0.00058 -0.00042 -0.00054 -0.00056 -0.00104 -0.00113 -0.00094 -0.00100 -0.00109 -0.00091 -0.00107 -0.00115 -0.00097 0.00106 0.00229 0.00090 0.00213 0.00130 0.00253 0.00036 -0.00012 0.00008 0.00002 -0.00006 -0.00005 0.00016 0.00003 -0.00020 -0.00001 0.00005 0.00026 -0.00016 0.00006 -0.00002 -0.00024 -0.00002 0.00010 0.00028 0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00005 0.00003 0.00002 -0.00013 -0.00005 -0.00003 0.00028 -0.00020 -0.00026 0.00010 0.00005 0.00004 0.00015 0.00020 -0.00027 0.00023 -0.00030 -0.00002 -0.00016 -0.00050 0.00003 0.00014 0.00045 0.00004 0.00012 0.00004 -0.00023 -0.00022 0.00032 -0.00004 -0.00013 -0.00029 0.00041 0.00025 -0.00016 0.00010 0.00005 -0.00038 0.00014 0.00007 -0.00014 0.00010 -0.00011 -0.00009 0.00020 -0.00005 0.00019 -0.00010 0.00004 -0.00009 0.00001 -0.00043 -0.00011 -0.00051 0.00045 0.00043 0.00025 0.00005 -0.00018 0.00013 0.00138 0.00157 0.00136 -0.00181 -0.00114 -0.00222 -0.00277 -0.00270 -0.00205 -0.00259 -0.00253 -0.00228 -0.00283 -0.00277 0.00165 0.00132 0.00166 0.00133 0.00152 0.00119 -0.00054 -0.00041 -0.00033 -0.00026 -0.00013 -0.00005 -0.00011 0.00002 0.00010 0.00033 0.00013 0.00023 0.00087 0.00067 0.00077 0.00079 0.00059 0.00069 0.00050 0.00032 0.00017 0.00077 0.00059 0.00044 0.00101 0.00083 0.00068 0.00099 0.00132 0.00036 0.00069 0.00070 0.00103 -0.00031 -0.00041 -0.00055 -0.00028 -0.00038 -0.00052 -0.00028 -0.00038 -0.00052 -0.00205 -0.00224 -0.00216 -0.00206 -0.00225 -0.00217 -0.00206 -0.00224 -0.00217 0.00167 0.00236 0.00157 0.00227 0.00228 0.00298 2.81976 2.64979 2.38298 2.36782 2.94476 2.92216 2.93029 2.09417 2.89644 2.09076 2.09513 2.92524 2.89285 2.10300 2.08953 2.92779 2.08998 2.09490 2.93179 2.09271 2.08508 2.08886 2.08678 2.08641 2.08853 2.08844 2.87514 2.08740 2.09505 2.06620 1.91947 1.92496 1.89848 1.90627 1.90399 1.91051 1.99541 1.89311 1.90007 1.92147 1.87664 1.87337 1.99482 1.90082 1.95432 1.85731 1.91516 1.83154 2.01106 1.89115 1.89118 1.87980 1.91576 1.86990 2.09623 2.12291 2.06307 2.01421 1.88467 1.90916 1.87809 1.90717 1.86455 1.88733 1.89538 1.85778 1.96768 1.94290 1.90879 1.91899 1.92993 1.94622 1.89910 1.88304 1.88518 2.01071 1.94831 1.89631 1.86761 1.86710 1.86712 2.15011 1.93216 2.20091 2.27506 0.13456 -1.91884 0.09205 -3.05424 1.26150 -0.88982 -2.92303 -2.91816 1.21371 -0.81950 -0.82270 -2.97402 1.27596 1.14809 -2.04010 -0.96668 2.12831 -3.05427 0.04073 -1.08201 1.01548 3.11333 1.02942 3.12690 -1.05843 3.11298 -1.07272 1.02513 -1.09075 1.00499 -3.12560 1.04519 3.14093 -0.98966 3.08077 -1.10668 1.04592 -1.05140 1.05515 3.07842 -3.12557 -1.01901 1.00425 1.14003 -3.03660 -1.01333 -0.46020 2.72874 1.63842 -1.45582 -2.67205 0.51689 -1.07404 3.10753 1.08452 3.09641 0.99479 -1.02821 1.06624 -1.03538 -3.05838 1.19710 -0.93746 -2.99231 -2.98089 1.16774 -0.88711 -0.96252 -3.09707 1.13126 0.71962 -2.42684 2.89689 -0.24956 -1.39014 1.74659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000021 0.007978 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.859823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 10 13 8 13 5 8 11 14 10 15 16 7 8 17 18 9 19 20 12 21 22 23 24 25 26 27 13 28 29 1.492 1.4023 1.261 1.253 1.5583 1.5464 1.5506 1.1082 1.5328 1.1064 1.1087 1.5478 1.5309 1.1128 1.1057 1.5494 1.106 1.1085 1.5513 1.1074 1.1034 1.1054 1.1043 1.1041 1.1052 1.1051 1.5214 1.1047 1.1087 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 5 8 8 11 4 4 4 10 10 15 7 7 7 8 8 17 6 6 6 9 9 19 2 2 4 7 7 7 12 12 21 1 1 1 5 5 23 4 4 4 25 25 26 9 9 9 13 13 28 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 11 14 11 14 14 10 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 4 6 6 12 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 3 12 12 118.3866 109.9616 110.3037 108.7903 109.2155 109.0879 109.4615 114.3198 108.4557 108.881 110.0793 107.5406 107.3376 114.3034 108.9378 111.9723 106.4076 109.7048 104.937 115.2184 108.3526 108.3698 107.7177 109.7465 107.1395 120.1123 121.6507 118.1821 115.3916 107.993 109.3815 107.6039 109.2944 106.8227 108.1324 108.6056 106.4374 112.7466 111.3252 109.3543 109.9533 110.5661 111.5156 108.8085 107.895 108.0123 115.2299 111.6363 108.6797 106.98 106.9527 106.9637 123.1891 110.7148 126.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 10 10 8 8 8 11 11 11 14 14 14 5 5 11 11 14 14 5 5 5 8 8 8 14 14 14 4 4 4 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 28 28 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 5 23 24 3 12 10 15 16 10 15 16 10 15 16 2 6 2 6 2 6 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 9 19 20 9 19 20 9 19 20 2 4 2 4 2 4 12 21 22 12 21 22 12 21 22 13 28 29 13 28 29 13 28 29 1 3 1 3 1 130.2722 7.6199 -110.0195 5.3778 -174.9298 72.4057 -50.8246 -167.3225 -167.0809 69.6887 -46.8091 -47.0063 -170.2366 73.2655 65.686 -116.9649 -55.4821 121.867 -175.0838 2.2653 -61.9635 58.2059 178.3993 58.9964 179.1658 -60.6408 178.3671 -61.4635 58.7299 -62.5142 57.5742 -179.0966 59.835 179.9235 -56.7473 176.4696 -63.442 59.8872 -60.2693 60.4377 176.371 -179.1259 -58.4189 57.5143 65.2613 -174.0317 -58.0984 -26.4239 156.27 93.8539 -83.4523 -153.1373 29.5566 -61.5204 178.0719 62.1701 177.4269 57.0192 -58.8826 61.1068 -59.3009 -175.2027 68.7061 -53.5844 -171.323 -170.6742 67.0353 -50.7033 -55.0302 -177.3207 64.9407 41.1354 -139.1831 165.8895 -14.429 -79.7799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711877 0.000000 2.260763 4.600906 0.000000 3.040926 2.405970 3.272882 0.000000 2.428935 2.931664 3.536131 1.539995 0.000000 3.597679 2.392569 3.225769 2.588609 3.712614 0.000000 3.801613 2.896963 3.750501 3.833099 4.597365 1.533079 0.000000 3.185418 1.210115 3.576344 1.538283 2.513579 1.515648 2.535867 0.000000 2.900400 3.251427 3.467525 4.096738 4.344796 2.580416 1.534245 3.033579 0.000000 1.460985 3.952184 2.715064 2.562051 1.525644 4.138116 4.777939 3.371339 4.171005 0.000000 4.531712 3.013940 4.643835 1.529382 2.542309 3.528172 4.906058 2.478824 5.428430 3.832669 0.000000 2.356190 4.271187 2.448210 4.294870 4.394213 3.176788 2.582529 3.714399 1.534598 3.721589 5.774017 0.000000 1.376075 4.038337 1.211245 3.280658 3.277690 3.043857 3.191210 3.240655 2.503710 2.430539 4.790979 1.502770 0.000000 3.038115 3.295455 2.510807 1.120707 2.178250 2.608221 3.922081 2.190963 4.218330 2.594150 2.168202 4.076753 2.901805 0.000000 2.642742 2.471560 4.224537 2.180233 1.113758 3.891721 4.515432 2.536842 4.142812 2.173478 3.041370 4.487187 3.672066 3.053680 0.000000 3.376279 3.736553 4.353977 2.184308 1.108968 4.656668 5.653951 3.402747 5.452776 2.153276 2.573672 5.460637 4.256252 2.758166 1.765602 0.000000 4.678943 2.848082 4.110340 3.134412 4.474834 1.111132 2.171594 2.138249 3.522173 5.084209 3.633981 4.198070 4.099168 3.155003 4.667124 5.295086 0.000000 3.401412 3.279891 2.372406 2.644184 3.753798 1.110559 2.181093 2.184023 2.932911 3.877775 3.700827 2.961811 2.552991 2.188696 4.205028 4.657097 1.760282 0.000000 4.561276 2.757189 4.800287 4.318258 5.073535 2.162896 1.112329 2.828042 2.155877 5.480312 5.182802 3.513098 4.172385 4.630448 4.791296 6.087214 2.447848 3.083545 0.000000 4.518616 3.956717 4.004630 4.651905 5.512810 2.162755 1.107487 3.479430 2.178633 5.548978 5.690048 2.837260 3.628540 4.529065 5.542057 6.560705 2.504562 2.457353 1.776344 0.000000 3.785208 4.021981 4.431669 5.167106 5.344196 3.514306 2.162940 4.012679 1.109109 5.132216 6.456342 2.162075 3.436346 5.326066 5.015082 6.444295 4.319339 3.927435 2.423737 2.519065 0.000000 2.505678 2.627256 3.740770 3.693864 3.667338 2.833302 2.177384 2.686170 1.113866 3.651960 4.996365 2.175573 2.672187 4.068310 3.251932 4.746571 3.810266 3.333404 2.499445 3.098178 1.767989 0.000000 2.106956 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3.367990 4.044519 5.036243 5.703318 6.858851 5.623516 4.943953 5.672981 1.786087 1.788320 0.000000 3.316672 5.075873 2.595632 5.321027 5.497471 3.511464 2.861358 4.491264 2.211447 4.582926 6.778529 1.104673 2.125268 5.142501 5.811881 6.461949 4.345435 3.118643 3.852880 2.690026 2.565732 3.110064 4.563302 5.195807 7.168661 7.492113 7.007763 0.000000 2.798282 4.973027 3.031550 5.485362 5.219330 4.244690 3.546541 4.694580 2.176540 4.201143 6.947014 1.108675 2.127826 5.587404 5.274049 6.197249 5.276093 4.045378 4.324215 3.834744 2.415857 2.533437 4.514907 4.493257 7.126387 7.637773 7.404225 1.778799 0.000000 1.0775371 0.7100367 0.5157162 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= 162 162 162 162 162 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5854 LenP2D= 20166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.67D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.215706017497 -615.326336803760 -0.110630786264 -615.426328902203 -0.099992098442 -614.768994080130 0.657334822073 -615.473148610648 -0.704154530519 -615.536444368576 -0.063295757928 -615.540745647977 -0.004301279400 -615.540906961932 -0.000161313956 -615.540934241855 -0.000027279923 -615.540937732231 -0.000003490376 -615.540807845060 0.000129887171 -615.540808758452 -0.000000913392 -615.540808701809 0.000000056643 -615.540808793358 -0.000000091549 -615.540808798773 -0.000000005415 -615.540808799905 -0.000000001132 -615.540808799988 -0.000000000083 -615.540808799999 -0.000000000011 -615.540808799996 0.000000000004 -615.540808800 19 6.132231790334e+02 -3.216695957310e+03 1.098379549895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.77482792e-02 -2.10007727e-01 1.91332815e-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 8 8 8 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 0.004485616 0.006955800 -0.018111177 -0.020361734 0.032355322 -0.063797320 -0.007303783 -0.018517778 0.064840905 0.005862317 -0.005174526 0.007593924 -0.008386891 -0.007379639 -0.010054834 0.005971524 0.001130849 0.015535130 0.000339099 0.016172868 -0.003051554 0.017861341 -0.033168218 0.064396139 -0.000030278 0.006360580 -0.014915161 -0.003370427 -0.012599762 -0.008111709 -0.009184376 0.001568091 0.000212509 0.015670209 0.000605148 0.004551249 0.018301050 0.011939720 -0.041383693 -0.004848128 0.004682707 -0.007803232 0.000669195 -0.001692641 0.003643502 0.001063923 -0.001555587 0.001868853 -0.000579955 0.001123576 -0.001593508 -0.004214948 0.002441661 -0.004006407 0.001301198 -0.002930380 0.001155775 0.000558571 -0.000233567 0.000390325 -0.000286688 -0.000155339 0.002047119 0.004385842 0.001365331 0.003461591 -0.001651425 0.000331007 -0.000680912 -0.005524827 -0.002077653 0.002377309 -0.000705620 0.001543475 -0.004049426 -0.001324307 -0.005802507 0.001764846 -0.000758083 0.004474461 0.004846132 -0.003464066 -0.001367620 -0.001920364 -0.004474351 -0.000395377 0.000793992 0.064840905 0.015327286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.555490909994 -615.555639274513 -0.000148364519 -615.555639384232 -0.000000109720 -615.555640055747 -0.000000671514 -615.555823144773 -0.000183089026 -615.555823294001 -0.000000149228 -615.555823353941 -0.000000059940 -615.555823581372 -0.000000227431 -615.555823607330 -0.000000025957 -615.555823607880 -0.000000000550 -615.555823607954 -0.000000000075 -615.555823607980 -0.000000000025 -615.555823607973 0.000000000007 -615.555823608 13 6.125359199513e+02 -3.177410829095e+03 1.079227438398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -18.805733 -18.761841 -18.751781 -10.030562 -9.985706 -9.958066 -9.917820 -9.914222 -9.911497 -9.906627 -9.898788 -9.897106 -9.892562 -1.006623 -0.948495 -0.930893 -0.746100 -0.737914 -0.690433 -0.678617 -0.624041 -0.585743 -0.571808 -0.520247 -0.506477 -0.468134 -0.448699 -0.438956 -0.432015 -0.409750 -0.408299 -0.405568 -0.389000 -0.371423 -0.368523 -0.358865 -0.349410 -0.342987 -0.340918 -0.327214 -0.320886 -0.311809 -0.298394 -0.293549 -0.291265 -0.286008 -0.282928 -0.255678 -0.227793 -0.197378 -0.064278 -0.045941 0.045414 0.075802 0.086814 0.094106 0.097899 0.114636 0.117954 0.121646 0.128144 0.137677 0.144081 0.147150 0.150403 0.156099 0.163346 0.166551 0.174619 0.186181 0.188146 0.191651 0.196144 0.202157 0.204998 0.216220 0.219286 0.225487 0.243984 0.256335 0.259878 0.282318 0.289703 0.296758 0.304882 0.311386 0.325237 0.327621 0.331487 0.353251 0.367316 0.370732 0.384718 0.399170 0.408876 0.419704 0.433432 0.437492 0.446665 0.467834 0.473257 0.487747 0.511588 0.514039 0.521230 0.530266 0.542435 0.584452 0.591186 0.612247 0.672398 0.685855 0.692291 0.707364 0.773532 0.803005 0.811015 0.845443 0.884339 0.887055 0.897275 0.919974 0.934390 0.943939 0.985362 0.995107 0.996745 1.037722 1.054402 1.063478 1.073197 1.086245 1.106309 1.112122 1.134853 1.141775 1.149244 1.161172 1.174084 1.200566 1.274310 1.289015 1.355899 1.371095 1.398089 1.456260 1.705078 1.739603 1.767725 22.398918 22.432787 22.516737 22.544563 22.600668 22.627772 22.639399 22.652467 22.663999 22.681967 41.520632 41.551794 41.574419 29.115686 29.116846 29.116584 15.957060 15.956490 15.958612 15.957592 15.956130 15.957106 15.955631 15.958532 15.958264 15.956794 2.483319 2.624405 2.810718 1.450470 1.421099 1.471695 1.534564 1.470511 1.529099 1.504168 1.392555 1.611493 1.468321 1.140065 1.110085 1.349258 2.035053 1.111739 1.197923 1.300202 1.332724 1.720381 1.249398 1.381266 1.332802 1.427587 1.391689 1.376510 1.627960 1.263824 1.474831 1.837921 1.554040 1.420134 2.286134 2.396151 2.256539 2.042170 2.268429 2.082330 1.265554 1.116045 1.152835 1.142051 1.207580 1.262343 1.209741 1.241256 1.330536 1.207211 1.371511 1.290712 1.246970 1.232712 1.235808 1.549894 1.300887 1.379209 1.353162 1.410467 1.304018 1.384755 1.536076 1.654361 1.229348 1.376768 1.647101 1.340257 1.415772 1.506409 1.347315 1.468069 1.933728 1.615911 1.807424 1.624032 1.618110 2.118746 1.953595 1.954051 2.424689 2.402608 1.972229 2.537121 2.238190 2.155876 2.128033 2.532339 2.415968 2.274853 2.022305 2.273685 2.370661 2.054447 1.807784 2.071029 2.087564 2.149645 2.671359 2.078684 2.309161 2.487190 2.564556 2.662497 2.785363 2.754675 2.920965 2.891769 2.980563 2.956602 2.958351 2.933792 2.948004 2.830121 2.921994 2.969451 2.675041 2.836122 2.778340 2.742670 2.738554 2.686571 2.620281 2.707232 2.689776 2.739480 2.800062 2.688653 3.012651 2.858868 2.855706 2.894888 2.963135 5.172888 5.246398 5.202291 57.411637 57.413567 57.407921 57.409069 57.404238 57.391736 57.389600 57.383559 57.374786 57.382427 105.847247 105.841508 105.841595 6.125359199513D+02 PT2094.199S Sat Mar 3 05:09:42 2018 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 O O O 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 -0.242260 -0.172490 -0.231337 -0.129522 -0.422805 -0.563994 -0.399652 0.194986 -0.406579 -0.346031 -0.770452 -0.488756 0.256174 0.247231 0.253914 0.209891 0.240975 0.261136 0.224202 0.204983 0.208143 0.258778 0.240085 0.225216 0.243035 0.228885 0.222515 0.221007 0.232720 0.00000 -9.95807 -9.91782 -9.91422 -9.91150 -9.90663 -9.89879 -9.89711 -9.89256 -1.00662 -0.94849 -0.93089 -0.74610 -0.73791 -0.69043 -0.67862 -0.62404 -0.58574 -0.57181 -0.52025 -0.50648 -0.46813 -0.44870 -0.43896 -0.43202 -0.40975 -0.40830 -0.40557 -0.38900 -0.37142 -0.36852 -0.35886 -0.34941 -0.34299 -0.34092 -0.32721 -0.32089 -0.31181 -0.29839 -0.29355 -0.29127 -0.28601 -0.28293 -0.25568 -0.22779 -0.19738 -0.06428 -0.04594 0.04541 0.07580 0.08681 0.09411 0.09790 0.11464 0.11795 0.12165 0.12814 0.13768 0.14408 0.14715 0.15040 0.15610 0.16335 0.16655 0.17462 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 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|28 H 1S|2S|29 H 1S|2S 1.13241 0.85928 0.94914 0.90317 1.05926 1.16395 1.19203 0.25018 0.37305 0.39070 1.13253 0.85914 0.97543 0.86585 1.15974 1.15798 1.05259 0.39911 0.36548 0.25039 1.13253 0.85914 0.97543 0.85701 1.19566 1.12727 1.05422 0.42047 0.34160 0.28697 1.17432 0.81409 0.72500 0.59683 0.87162 0.85749 0.89548 0.03146 0.05926 0.12588 1.17430 0.81419 0.72686 0.63453 0.86952 0.88050 0.91084 0.09475 0.13464 0.17272 1.17426 0.81413 0.72458 0.67006 0.87378 0.91327 0.89420 0.13095 0.18211 0.18217 1.17430 0.81426 0.72418 0.62656 0.87432 0.89181 0.88766 0.11458 0.16616 0.11320 1.17473 0.81377 0.79476 0.37537 0.79251 0.81707 0.80847 0.06206 0.06047 0.03739 1.17428 0.81428 0.72265 0.63972 0.90047 0.86190 0.89621 0.12526 0.09508 0.15648 1.17442 0.81412 0.74568 0.63505 0.79312 0.80849 0.97923 0.04685 0.09976 0.19869 1.17425 0.81430 0.72441 0.71300 0.84646 0.92228 0.93563 0.13159 0.22600 0.23794 1.17425 0.81418 0.72668 0.65280 0.89239 0.85588 0.93577 0.16572 0.08903 0.18087 1.17471 0.81384 0.81330 0.25281 0.78266 0.84978 0.78256 0.09822 0.08288 0.09883 0.51624 0.27592 0.50864 0.24698 0.51004 0.28172 0.50472 0.25762 0.51335 0.23511 0.51110 0.26519 0.51336 0.28859 0.51413 0.28690 0.51011 0.22933 0.50768 0.25463 0.51425 0.26209 0.50718 0.24942 0.51069 0.27391 0.51072 0.27077 0.50845 0.25968 0.50566 0.26194 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 O O O 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 -0.273161 -0.218224 -0.250305 -0.151428 -0.412843 -0.559519 -0.387031 0.263399 -0.386319 -0.295401 -0.725856 -0.487584 0.250394 0.207841 0.244378 0.208244 0.237662 0.251532 0.223711 0.198050 0.198971 0.260563 0.237687 0.223655 0.243404 0.215400 0.218509 0.231871 0.232403 0.00000 -2.51813626e-01 -1.44780468e-01 2.81418683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6400 -0.3680 0.7153 1.0280 -76.3816 -77.9845 -82.1456 10.1894 -7.7529 8.0058 2.4556 0.8528 -3.3084 10.1894 -7.7529 8.0058 12.3839 -11.9949 -6.0593 -3.7393 4.5797 -9.2366 -0.2515 1.2505 -4.5215 1.6176 -1696.7491 -1024.7368 -351.0685 -13.8796 -21.7550 -20.1547 22.8308 4.1764 7.1241 -478.2319 -355.8916 -237.9561 24.3935 -21.0286 -1.7804 0 -615.5558236 2.9E-9 3.859E-5 1.8256806,0.6340047,-2.4596853,7.5755842,-5.7641031,5.9521001 C01 [X(C10H16O3)] -0.2518136 -0.1447805 0.2814187 @ 0.000040095 0.000110285 0.000035208 0.000005591 0.000008335 -0.000002812 -0.000030550 0.000029951 0.000016961 0.000032214 0.000035009 -0.000047948 0.000051410 0.000031404 -0.000025402 -0.000067628 -0.000096455 -0.000040606 0.000070671 0.000025130 -0.000086988 0.000063881 -0.000032536 0.000067331 -0.000093645 0.000074269 0.000021600 -0.000059184 -0.000073591 -0.000014850 -0.000031450 -0.000027586 -0.000015269 0.000085280 -0.000108109 0.000047752 -0.000032390 -0.000050859 0.000003614 -0.000011115 -0.000016835 0.000003140 -0.000023805 -0.000013635 0.000005396 -0.000005270 -0.000019170 0.000023030 0.000021055 0.000020547 0.000014538 0.000024237 -0.000004246 0.000009164 0.000021015 -0.000002464 -0.000013762 -0.000006537 0.000014746 0.000035572 0.000005335 0.000016379 0.000015069 0.000016521 -0.000031378 0.000005995 -0.000007619 0.000013638 0.000019630 -0.000020852 0.000012675 -0.000004095 -0.000004380 0.000013910 -0.000015867 -0.000015798 -0.000000405 -0.000000200 -0.000001012 0.000019759 0.000004827 -0.000005472 0.000012371 -0.000037755 -0.000020599 0.000038860 -0.000023271 168.10519999999997 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266997 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9350.inp" -scrdir="/scratch/" chk=000266997-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266997 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000509 0.000110 0.048413 0.018615 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.209555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.0916525203 162 376 162 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 29 29 29 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 0 168.10519999999997 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370840 0.000000 2.336648 5.122054 0.000000 3.021965 2.436776 4.205542 0.000000 2.449281 3.060891 4.045303 1.558333 0.000000 3.162299 2.441259 3.703386 2.640272 3.688704 0.000000 3.532285 2.904649 4.106951 3.970925 4.731654 1.547831 0.000000 2.843645 1.260980 4.190027 1.546366 2.542633 1.530916 2.586501 0.000000 2.844728 3.278831 3.698140 4.410937 4.661452 2.615384 1.549447 3.166464 0.000000 1.491960 3.857516 2.812047 2.597196 1.532834 3.847104 4.659498 3.197053 4.254688 0.000000 4.494195 2.959057 5.732837 1.550558 2.551376 3.711837 5.037941 2.524632 5.667097 3.932625 0.000000 2.406337 4.306174 2.476074 4.694335 4.690368 3.211528 2.620811 3.854035 1.551287 3.806613 6.158169 0.000000 1.402269 4.180616 1.252983 3.796008 3.593607 3.106313 3.264669 3.453387 2.594875 2.486278 5.340955 1.521448 0.000000 3.251933 3.319862 3.761523 1.108171 2.183788 2.649480 4.124108 2.177171 4.678383 2.745548 2.185691 4.707796 3.671492 0.000000 2.694361 2.715472 4.723500 2.178098 1.106388 4.034055 4.834086 2.687625 4.615380 2.176730 2.853522 4.876598 4.024527 3.082991 0.000000 3.399233 3.999445 4.719533 2.185341 1.108669 4.627604 5.781833 3.488002 5.759140 2.145478 2.674827 5.697227 4.477801 2.595881 1.784464 0.000000 4.228060 2.954758 4.563748 3.049451 4.380854 1.112825 2.179950 2.131791 3.553044 4.740794 3.745338 4.215621 4.134393 2.930819 4.768542 5.194081 0.000000 2.893418 3.288015 2.809326 2.722361 3.612300 1.105743 2.213413 2.169772 2.947346 3.447276 4.003663 2.973124 2.529033 2.338544 4.206008 4.464080 1.759371 0.000000 4.277643 2.721131 5.162603 4.348409 5.183518 2.167252 1.105978 2.825741 2.160324 5.359586 5.148951 3.540132 4.243917 4.688201 5.104057 6.227691 2.479437 3.103177 0.000000 4.284193 3.965969 4.298138 4.779690 5.618023 2.169346 1.108520 3.517144 2.188655 5.410536 5.848929 2.888489 3.679517 4.721984 5.837913 6.630253 2.474936 2.521577 1.781743 0.000000 3.836555 4.067530 4.566757 5.472949 5.712553 3.539191 2.164990 4.147576 1.107399 5.289236 6.659125 2.161464 3.507180 5.764816 5.568762 6.815691 4.336950 3.932734 2.444507 2.492150 0.000000 2.502518 2.667476 4.038796 4.055380 4.090431 2.883486 2.180129 2.857967 1.103388 3.846612 5.227852 2.180620 2.812808 4.558592 3.825607 5.193079 3.872604 3.343494 2.476341 3.095317 1.775121 0.000000 2.121348 4.547143 2.327176 2.876400 2.209450 3.983161 4.935782 3.640548 4.693641 1.105367 4.222546 4.014251 2.522706 2.576133 3.116652 2.541094 4.769725 3.305868 5.764424 5.509556 5.747781 4.519294 0.000000 2.092326 4.622435 3.406241 3.554248 2.190931 4.880153 5.545045 4.156722 4.908636 1.104294 4.731437 4.358633 3.105598 3.784156 2.514271 2.496176 5.811404 4.505506 6.213218 6.316364 5.854319 4.390443 1.802878 0.000000 4.738286 2.688438 6.330843 2.188966 2.806865 4.151301 5.255445 2.753813 5.765252 4.291519 1.104060 6.434795 5.754882 3.100095 2.664355 2.989965 4.264200 4.637604 5.184904 6.180202 6.677624 5.156318 4.817177 4.950757 0.000000 5.017835 3.992071 6.109322 2.197637 2.785895 4.614009 6.007130 3.495124 6.564197 4.147170 1.105177 6.882411 5.882991 2.540931 3.233972 2.448758 4.649462 4.713902 6.203267 6.779613 7.595765 6.117813 4.305702 4.825123 1.796427 0.000000 5.174033 3.267068 6.175833 2.209633 3.525643 3.664545 5.015742 2.791499 5.918030 4.777734 1.105135 6.514971 5.828769 2.537630 3.856986 3.713513 3.367989 4.044519 5.036242 5.703318 6.858850 5.623516 4.943952 5.672980 1.786087 1.788320 0.000000 3.316672 5.075873 2.595631 5.321027 5.497471 3.511464 2.861358 4.491264 2.211447 4.582926 6.778529 1.104674 2.125268 5.142501 5.811881 6.461949 4.345434 3.118642 3.852880 2.690027 2.565733 3.110064 4.563301 5.195806 7.168660 7.492113 7.007762 0.000000 2.798283 4.973027 3.031551 5.485363 5.219329 4.244690 3.546541 4.694580 2.176539 4.201142 6.947014 1.108675 2.127826 5.587404 5.274049 6.197250 5.276093 4.045378 4.324214 3.834744 2.415856 2.533437 4.514907 4.493257 7.126387 7.637773 7.404225 1.778799 0.000000 C10H16O3 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 0 168.10519999999997 AuxInfo=1/0/N:11,7,9,6,12,5,10,4,8,13,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s7;s1s5;s4;s9;s1s3s12;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0775370 0.7100368 0.5157162 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= 6105 NPrTT= 30702 LenC2= 5854 LenP2D= 20166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.67D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.223346072573 -615.326417189128 -0.103071116555 -615.392557075635 -0.066139886507 -614.893424557358 0.499132518277 -615.517685043331 -0.624260485973 -615.552767328222 -0.035082284891 -615.555596656257 -0.002829328035 -615.555741699387 -0.000145043130 -615.555749801474 -0.000008102087 -615.555819781678 -0.000069980204 -615.555820053167 -0.000000271490 -615.555820018991 0.000000034176 -615.555820150408 -0.000000131417 -615.555820176548 -0.000000026140 -615.555820177096 -0.000000000548 -615.555820177158 -0.000000000061 -615.555820177164 -0.000000000007 -615.555820177173 -0.000000000009 -615.555820177 18 6.125360315766e+02 -3.177410835042e+03 1.079227330767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.19D+02 3.35D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 1.52D+01 9.40D-01. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 4.38D-02 2.34D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 1.61D-05 3.41D-04. 43 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 9.58D-10 3.20D-06. 3 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 5.07D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.598 6.373 111.545 -3.255 2.468 97.647 179.742 5.428 179.521 -19.045 26.036 201.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366S Sat Mar 3 05:15:35 2018 -18.80572 -18.76185 -18.75179 -10.03057 -9.98571 -9.95806 -9.91780 -9.91423 -9.91149 -9.90664 -9.89879 -9.89712 -9.89255 -1.00663 -0.94850 -0.93090 -0.74609 -0.73792 -0.69043 -0.67862 -0.62404 -0.58574 -0.57180 -0.52025 -0.50648 -0.46814 -0.44870 -0.43896 -0.43202 -0.40976 -0.40830 -0.40556 -0.38900 -0.37142 -0.36852 -0.35887 -0.34942 -0.34299 -0.34092 -0.32721 -0.32089 -0.31181 -0.29839 -0.29355 -0.29127 -0.28601 -0.28293 -0.25568 -0.22780 -0.19738 -0.06428 -0.04594 0.04542 0.07579 0.08683 0.09411 0.09789 0.11464 0.11796 0.12165 0.12816 0.13768 0.14406 0.14715 0.15041 0.15610 0.16335 0.16655 0.17462 0.18618 0.18814 0.19166 0.19614 0.20216 0.20499 0.21622 0.21929 0.22548 0.24398 0.25633 0.25989 0.28234 0.28970 0.29677 0.30490 0.31139 0.32523 0.32761 0.33150 0.35322 0.36732 0.37074 0.38467 0.39916 0.40888 0.41969 0.43343 0.43749 0.44667 0.46782 0.47326 0.48778 0.51157 0.51403 0.52121 0.53029 0.54240 0.58442 0.59121 0.61227 0.67239 0.68586 0.69229 0.70735 0.77354 0.80302 0.81104 0.84547 0.88432 0.88705 0.89729 0.91997 0.93437 0.94394 0.98538 0.99510 0.99675 1.03773 1.05440 1.06348 1.07318 1.08625 1.10631 1.11212 1.13484 1.14177 1.14925 1.16116 1.17408 1.20057 1.27431 1.28903 1.35588 1.37109 1.39807 1.45627 1.70506 1.73961 1.76772 22.39891 22.43279 22.51674 22.54456 22.60068 22.62777 22.63941 22.65247 22.66400 22.68197 41.52064 41.55178 41.57441 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 O O O 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 -0.273106 -0.218181 -0.250189 -0.150863 -0.412951 -0.559676 -0.386450 0.263140 -0.386775 -0.295297 -0.725821 -0.487431 0.250058 0.207676 0.244380 0.208229 0.237677 0.251512 0.223605 0.197950 0.199028 0.260634 0.237641 0.223646 0.243403 0.215391 0.218510 0.231863 0.232399 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 C C C C C C C C C C -0.273106 -0.218181 -0.250189 0.056812 0.039657 -0.070487 0.035104 0.263140 0.072887 0.165990 -0.048517 -0.023169 0.250058 0.00000 2.69277000e-01 1.13318153e-01 2.79313720e-01 1.25597599e+02 6.37342920e+00 1.11544755e+02 -3.25521712e+00 2.46760300e+00 9.76470285e+01 -14.7455 0.0000 0.0006 0.0007 8.0762 14.4216 29.5108 61.7426 93.1700 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 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 29.1284 61.5954 93.0729 169.2111 176.9682 194.5574 214.4577 224.5331 229.1320 257.8883 280.9736 306.3584 326.7241 366.0775 439.3300 460.7557 505.5981 560.2100 569.4314 618.1147 637.0971 741.7190 768.8452 797.2913 810.6850 831.9172 884.0145 906.4426 942.2930 952.3151 962.6336 988.1738 1036.9756 1050.0780 1058.1991 1075.0566 1092.0903 1093.8276 1137.5394 1149.9009 1165.2120 1201.1181 1213.5710 1229.0841 1232.4825 1269.7287 1290.9273 1324.4429 1329.2270 1339.6082 1341.7340 1351.7415 1354.4457 1360.7721 1385.8512 1443.3009 1446.4849 1448.5193 1454.9123 1470.9438 1471.0041 1478.1382 1482.4331 1625.5308 1634.9305 2955.2922 2982.6533 2984.7306 2986.6262 2988.3171 2992.4410 3004.9361 3012.3991 3028.6716 3051.4749 3052.6263 3059.2714 3078.3335 3080.6633 3082.6436 3092.6475 4.0413 5.0818 6.5359 4.5314 2.7209 2.3229 2.3595 1.9620 2.1017 2.7696 2.3791 2.5812 2.4669 2.6572 3.2849 2.5319 2.5886 3.6895 2.5928 3.3630 2.5605 2.4245 3.2225 2.6475 2.4048 2.0533 2.2450 2.2975 2.2259 1.9481 1.5284 2.5151 2.2329 2.0858 2.6502 2.5435 1.7947 1.7636 1.9741 2.0927 1.3618 1.7439 1.4978 1.2754 1.1731 1.2788 1.2419 1.3508 1.3804 1.4835 1.4365 1.4224 1.4389 1.3967 1.2134 1.0828 1.0914 1.0806 1.0851 1.0548 1.0725 1.0850 1.0549 7.3810 10.1237 1.0665 1.0388 1.0633 1.0588 1.0631 1.0822 1.0657 1.0587 1.0925 1.1001 1.0977 1.0982 1.1001 1.0973 1.1075 1.1002 0.0020 0.0114 0.0334 0.0764 0.0502 0.0518 0.0639 0.0583 0.0650 0.1085 0.1107 0.1427 0.1552 0.2098 0.3736 0.3167 0.3899 0.6822 0.4953 0.7570 0.6123 0.7859 1.1223 0.9915 0.9312 0.8373 1.0337 1.1122 1.1645 1.0409 0.8344 1.4470 1.4147 1.3551 1.7485 1.7320 1.2611 1.2433 1.5051 1.6304 1.0893 1.4823 1.2997 1.1352 1.0499 1.2147 1.2193 1.3961 1.4370 1.5685 1.5236 1.5313 1.5553 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