Gaussian 09 GINC-KIMIK2068 CBGUSER 000283649 EM64L-G09RevD.01 27-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 140.0951 0 1 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31196.inp" -scrdir="/scratch/" chk=000283649.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 000283649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 11 7 10 10 4 5 10 11 6 7 12 6 8 13 14 15 9 16 9 17 18 19 20 21 22 23 1.4749 1.4007 1.1983 1.5752 1.5788 1.5254 1.505 1.5453 1.5553 1.0892 1.5612 1.5373 1.0941 1.0924 1.096 1.5421 1.0999 1.5488 1.1047 1.107 1.1079 1.1041 1.0966 1.1009 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 10 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 14 1 1 1 4 4 9 5 5 5 9 9 17 7 7 7 8 8 19 1 1 2 3 3 3 21 21 22 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 5 10 11 10 11 11 6 7 12 7 12 12 6 8 13 8 13 13 5 14 15 14 15 15 4 9 16 9 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 3 3 21 22 23 22 23 23 108.8884 85.2017 104.8552 118.9631 117.241 116.12 111.7313 88.8755 99.0764 119.3851 112.099 118.464 114.885 88.1811 111.2409 115.5358 108.2519 117.4882 113.5283 86.8181 117.0469 113.6755 116.7328 114.1679 107.5674 104.1488 104.9301 104.3151 111.8843 115.5293 114.5203 110.5881 110.0409 110.1294 109.9116 110.1568 105.9123 111.1086 108.9332 109.9984 109.7907 110.556 106.3268 119.1308 108.2364 132.5761 112.2115 110.9458 111.7304 107.5536 107.2839 106.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 9 16 2 3 6 7 12 6 7 12 6 7 12 6 8 13 6 8 13 6 8 13 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 1 9 16 1 9 16 1 9 16 4 14 15 4 14 15 4 14 15 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 33.8427 -83.8703 155.378 168.3116 -14.0905 24.5869 -87.6177 147.0009 141.5209 29.3162 -96.0652 -92.7031 155.0922 29.7109 -24.3276 84.5683 -144.1043 -128.5778 -19.682 111.6455 95.6766 -155.4276 -24.1002 -10.926 166.2242 81.3217 -101.5282 -141.0948 36.0554 56.9334 177.2728 -63.6115 -42.558 77.7814 -163.1029 179.3484 -60.3123 58.8034 -24.8294 -143.3493 90.217 74.5123 -44.0076 -170.4413 -148.0329 93.4472 -32.9865 -37.6432 75.1616 -151.4076 -130.1314 -17.3266 116.1041 90.8089 -156.3863 -22.9555 24.777 143.5882 -89.7969 -87.0128 31.7984 158.4133 142.7889 -98.3998 28.2151 -56.9627 -178.5825 65.0246 38.3349 -83.2849 160.3222 170.6864 49.0667 -67.3263 73.3662 -47.7061 -163.8804 -38.9508 -160.0231 83.8025 -172.8749 66.0528 -50.1216 28.1338 148.7009 -94.2974 149.8297 -89.6031 27.3986 -93.8375 26.7297 143.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 4017 LenP2D= 14792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.68D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00575 0.00768 0.01214 0.01604 0.01879 0.02431 0.02633 0.02904 0.03327 0.03510 0.03931 0.04256 0.04379 0.04537 0.04936 0.05302 0.05657 0.05860 0.05966 0.06147 0.06485 0.06673 0.06909 0.07561 0.07781 0.07842 0.08125 0.09154 0.09923 0.11085 0.11686 0.13282 0.15331 0.15815 0.15982 0.16028 0.20279 0.20975 0.23564 0.24261 0.24724 0.25563 0.26267 0.27568 0.27866 0.30002 0.31727 0.32418 0.32883 0.32920 0.33178 0.33243 0.33626 0.33723 0.33843 0.34094 0.34253 0.34377 0.34812 0.35021 0.37969 0.96137 RFO step: Lambda=-2.97497752D-06. 1 2 3 0.00165767 0.00000490 0.00000000 0.00000666 0.00000426 0.00000426 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.86384 2.67822 2.34918 2.97006 3.03479 2.88811 2.88949 2.95477 2.95446 2.08100 2.97529 2.92760 2.08301 2.08228 2.08352 2.91066 2.07967 2.94728 2.08974 2.09067 2.08576 2.08969 2.08695 2.08732 2.08803 1.88667 1.48595 1.84742 2.08693 2.04653 1.99360 1.95916 1.54503 1.72814 2.08009 1.96674 2.09727 1.97650 1.51747 1.95662 2.00628 1.91099 2.06759 1.96287 1.50936 2.07472 1.93568 2.05750 1.95756 1.90280 1.82749 1.86957 1.83532 1.95012 1.99608 1.97059 1.91494 1.91972 1.91758 1.91833 1.92646 1.86635 1.91230 1.91127 1.89586 1.94255 1.93066 1.87023 2.12990 1.89272 2.25990 1.94522 1.91540 1.94180 1.89231 1.89045 1.87666 0.52841 -1.54467 2.63791 3.00734 -0.16990 0.46478 -1.50290 2.63157 2.50644 0.53877 -1.60995 -1.54521 2.77030 0.62158 -0.46187 1.45476 -2.55809 -2.30036 -0.38373 1.88660 1.63815 -2.72841 -0.45807 -0.25096 2.85148 1.36702 -1.81373 -2.55658 0.54585 1.00199 3.09844 -1.10998 -0.71782 1.37862 -2.82979 -3.10214 -1.00569 1.06908 -0.47395 -2.56973 1.48777 1.25664 -0.83913 -3.06483 -2.62608 1.56133 -0.66436 -0.63677 1.38100 -2.63619 -2.24562 -0.22785 2.03814 1.58432 -2.68109 -0.41510 0.46358 2.57514 -1.47653 -1.49796 0.61360 2.84512 2.50294 -1.66869 0.56282 -1.02517 -3.13742 1.09580 0.62847 -1.48379 2.74944 2.96553 0.85328 -1.19668 1.20975 -0.92545 -2.96260 -0.78214 -2.91734 1.32870 -3.06133 1.08666 -0.95049 0.57613 2.69256 -1.51350 2.68922 -1.47753 0.59959 -1.53950 0.57693 2.65405 0.00021 -0.00051 -0.00039 0.00005 0.00007 0.00013 -0.00012 -0.00013 -0.00021 0.00000 -0.00002 -0.00034 0.00001 0.00009 0.00001 -0.00017 -0.00004 0.00007 0.00001 0.00007 0.00003 0.00006 0.00001 0.00006 0.00003 0.00008 0.00000 0.00001 -0.00004 -0.00005 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00006 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00008 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00004 -0.00004 0.00007 -0.00006 -0.00003 0.00001 0.00004 0.00006 -0.00003 0.00006 -0.00006 0.00000 -0.00003 0.00002 0.00000 0.00011 -0.00001 -0.00010 0.00012 0.00000 0.00003 -0.00005 -0.00007 -0.00003 0.00006 0.00013 0.00003 0.00013 -0.00007 -0.00008 -0.00002 -0.00001 -0.00013 -0.00007 -0.00006 -0.00009 -0.00003 -0.00002 0.00009 0.00004 0.00004 0.00009 0.00003 0.00004 0.00006 0.00000 0.00000 0.00011 -0.00011 0.00009 -0.00013 0.00012 -0.00010 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00007 0.00004 0.00009 0.00004 0.00001 0.00006 0.00002 -0.00001 0.00004 0.00006 0.00001 0.00003 0.00007 0.00002 0.00003 0.00006 0.00001 0.00003 -0.00007 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00004 -0.00005 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 -0.00010 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00003 -0.00002 -0.00003 0.00004 0.00049 0.00024 0.00000 -0.00011 -0.00022 0.00012 0.00011 -0.00054 0.00004 0.00020 -0.00035 0.00004 0.00015 -0.00011 0.00016 0.00012 0.00004 0.00008 -0.00012 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00019 0.00007 0.00011 0.00017 -0.00012 -0.00007 -0.00009 0.00036 0.00024 0.00007 -0.00087 0.00050 -0.00021 0.00036 -0.00016 0.00012 -0.00057 0.00049 -0.00016 -0.00006 0.00013 -0.00040 0.00002 -0.00015 0.00034 -0.00015 0.00034 0.00039 -0.00050 0.00001 -0.00002 -0.00053 -0.00004 -0.00019 0.00018 0.00020 0.00042 -0.00001 0.00012 -0.00038 0.00019 -0.00022 0.00030 0.00019 -0.00032 0.00005 -0.00026 0.00006 -0.00017 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1.95548 2.00643 1.91088 2.06739 1.96365 1.50998 2.07493 1.93549 2.05791 1.95723 1.90227 1.82691 1.86928 1.83487 1.94992 1.99599 1.97196 1.91492 1.91978 1.91765 1.91857 1.92662 1.86583 1.91272 1.91137 1.89610 1.94221 1.93074 1.86974 2.12969 1.89298 2.25925 1.94601 1.91484 1.94212 1.89233 1.89021 1.87628 0.53142 -1.54101 2.64035 3.01632 -0.17442 0.46371 -1.50365 2.63034 2.50379 0.53642 -1.61277 -1.54631 2.76952 0.62032 -0.46077 1.45574 -2.55694 -2.29977 -0.38326 1.88725 1.63944 -2.72723 -0.45672 -0.24664 2.84098 1.37094 -1.82463 -2.55352 0.53409 1.00654 3.10316 -1.10589 -0.71318 1.38343 -2.82561 -3.09590 -0.99929 1.07485 -0.47305 -2.56973 1.48853 1.25736 -0.83932 -3.06424 -2.62621 1.56030 -0.66462 -0.63664 1.38038 -2.63513 -2.24569 -0.22868 2.03901 1.58535 -2.68082 -0.41314 0.46270 2.57496 -1.47744 -1.49771 0.61455 2.84534 2.50233 -1.66860 0.56219 -1.02582 -3.13839 1.09539 0.62762 -1.48496 2.74882 2.96501 0.85243 -1.19697 1.20943 -0.92568 -2.96243 -0.78150 -2.91661 1.32983 -3.06162 1.08646 -0.95029 0.57635 2.69297 -1.51389 2.68966 -1.47691 0.59942 -1.53946 0.57715 2.65348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000082 0.009457 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.811294e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 11 7 10 10 4 5 10 11 6 7 12 6 8 13 14 15 9 16 9 17 18 19 20 21 22 23 1.5155 1.4173 1.2431 1.5717 1.6059 1.5283 1.5291 1.5636 1.5634 1.1012 1.5745 1.5492 1.1023 1.1019 1.1026 1.5403 1.1005 1.5596 1.1058 1.1063 1.1037 1.1058 1.1044 1.1046 1.1049 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 4 4 4 5 5 10 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 14 1 1 1 4 4 9 5 5 5 9 9 17 7 7 7 8 8 19 1 1 2 3 3 3 21 21 22 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 5 10 11 10 11 11 6 7 12 7 12 12 6 8 13 8 13 13 5 14 15 14 15 15 4 9 16 9 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 3 3 21 22 23 22 23 23 108.0981 85.1386 105.8492 119.5723 117.2574 114.2247 112.2516 88.5238 99.015 119.1806 112.6857 120.1649 113.2451 86.9447 112.1061 114.9511 109.4916 118.4642 112.4643 86.4799 118.8729 110.9064 117.8859 112.1599 109.0225 104.7075 107.1184 105.156 111.7336 114.3668 112.9065 109.718 109.9917 109.869 109.9122 110.378 106.934 109.567 109.5078 108.6245 111.2998 110.6188 107.1564 122.0343 108.4449 129.4829 111.4526 109.7445 111.257 108.4212 108.3148 107.5245 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 10 10 10 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 9 16 2 3 6 7 12 6 7 12 6 7 12 6 8 13 6 8 13 6 8 13 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 1 9 16 1 9 16 1 9 16 4 14 15 4 14 15 4 14 15 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 30.2757 -88.5029 151.1411 172.308 -9.7345 26.6299 -86.1095 150.7779 143.6087 30.8693 -92.2433 -88.5343 158.7263 35.6137 -26.463 83.3515 -146.5679 -131.8009 -21.9864 108.0942 93.8592 -156.3263 -26.2457 -14.3789 163.3776 78.3245 -103.9191 -146.4814 31.2751 57.4098 177.5273 -63.5973 -41.1281 78.9893 -162.1352 -177.7394 -57.6219 61.2535 -27.1553 -147.2345 85.2428 72.0003 -48.0789 -175.6016 -150.4633 89.4576 -38.0651 -36.4843 79.1255 -151.0428 -128.6648 -13.055 116.7767 90.7749 -153.6153 -23.7836 26.5615 147.5447 -84.5988 -85.8265 35.1567 163.0132 143.4077 -95.6091 32.2474 -58.7378 -179.7609 62.7849 36.0085 -85.0146 157.5312 169.9126 48.8894 -68.5647 69.3134 -53.0244 -169.7446 -44.8133 -167.1511 76.1287 -175.4011 62.2611 -54.4591 33.0099 154.2725 -86.7171 154.0809 -84.6564 34.354 -88.2069 33.0557 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 140.0951 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243242 0.000000 2.371927 2.497274 0.000000 2.390767 3.635125 1.575163 0.000000 3.223862 3.549721 1.578777 2.134861 0.000000 3.601520 4.555735 2.184849 1.545304 1.561249 0.000000 1.474930 3.458781 2.381796 1.555278 2.735650 2.572003 0.000000 3.014859 3.679143 2.571891 2.847304 1.537348 2.510854 2.548902 0.000000 2.392789 3.959055 2.997420 2.566092 2.537045 2.745496 1.542086 1.548752 0.000000 1.400682 1.198343 1.525408 2.457649 2.650304 3.446060 2.339851 2.874781 2.993914 0.000000 3.601950 3.018305 1.504974 2.653672 2.617171 3.079299 3.776207 3.902760 4.494887 2.508347 0.000000 2.949293 4.197883 2.313291 1.089237 3.129091 2.275710 2.243000 3.935307 3.509272 3.102252 2.918955 0.000000 4.184635 4.038636 2.275711 3.103271 1.094111 2.282861 3.825700 2.214375 3.510388 3.369987 2.779462 3.991227 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1S 2S 13 H 1S 2S 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 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 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 C 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 H 1S|2S|13 H 1S|2S|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 1.13242 0.85921 0.95563 0.88840 1.03812 1.19416 1.18609 0.22277 0.36131 0.36138 1.13245 0.85920 0.97687 0.82196 1.06845 1.28004 1.06323 0.22822 0.41034 0.32668 1.17430 0.81393 0.72494 0.49827 0.86835 0.87844 0.85759 -0.07162 0.03755 0.01249 1.17434 0.81404 0.72736 0.58697 0.85632 0.85090 0.91013 0.08404 0.01754 0.24263 1.17437 0.81404 0.72693 0.59182 0.82020 0.89440 0.88580 0.04219 0.13054 0.13112 1.17427 0.81419 0.72520 0.62776 0.90135 0.91843 0.84742 0.21472 0.21197 0.09669 1.17448 0.81400 0.74713 0.57712 0.71838 0.88786 0.93284 0.02261 0.09725 0.14252 1.17427 0.81421 0.72202 0.64262 0.92487 0.85670 0.88696 0.22085 0.09305 0.14408 1.17427 0.81421 0.72409 0.62501 0.90675 0.91193 0.85213 0.19932 0.17772 0.06308 1.17457 0.81376 0.80373 0.23033 0.84618 0.86679 0.76011 0.07908 0.16055 0.13788 1.17417 0.81428 0.72376 0.72529 0.91459 0.88988 0.93818 0.19259 0.18359 0.25461 0.52334 0.20388 0.52250 0.21162 0.52119 0.24744 0.51682 0.23683 0.51922 0.22776 0.51458 0.25864 0.51399 0.24871 0.50978 0.24563 0.51492 0.26594 0.51409 0.26128 0.50853 0.24804 0.51143 0.25876 4.2799 -2.5308 -0.8541 5.0450 -71.4746 -65.7318 -63.3262 6.4546 2.2523 -0.0335 -4.6304 1.1124 3.5180 6.4546 2.2523 -0.0335 9.0909 4.7924 -2.2534 2.4633 -4.0984 -7.1561 -1.6572 4.5080 1.3682 -0.2380 -802.7110 -644.3240 -336.6455 2.4058 23.9358 -14.5117 1.3004 2.1976 -7.2759 -243.6568 -188.8451 -162.3199 -6.2749 -3.9825 -0.9765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328740 0.000000 2.390604 2.509434 0.000000 2.438048 3.679421 1.571689 0.000000 3.228775 3.598086 1.605941 2.149756 0.000000 3.657990 4.607024 2.188248 1.563598 1.574458 0.000000 1.515477 3.561428 2.384239 1.563434 2.726512 2.602844 0.000000 3.007814 3.806798 2.617573 2.866757 1.549222 2.550836 2.532567 0.000000 2.458290 4.168132 3.046848 2.569065 2.542236 2.756269 1.540253 1.559634 0.000000 1.417251 1.243134 1.528322 2.473459 2.676376 3.478853 2.374802 2.938587 3.111556 0.000000 3.676219 2.999907 1.529054 2.679603 2.632902 3.054727 3.819881 3.949988 4.558464 2.538428 0.000000 2.981659 4.205936 2.317457 1.101217 3.171923 2.321197 2.239639 3.964430 3.501609 3.094717 2.968514 0.000000 4.173759 4.034568 2.299470 3.133428 1.102279 2.312626 3.821424 2.218138 3.517262 3.371330 2.779270 4.060461 0.000000 4.211767 5.475009 3.189529 2.307143 2.305636 1.101897 2.904251 2.747871 2.686085 4.306994 4.155770 2.972790 2.985176 0.000000 4.497791 5.139226 2.633275 2.211520 2.236984 1.102553 3.557795 3.509176 3.857100 4.109110 2.928682 2.593308 2.576171 1.794929 0.000000 2.092819 4.350078 3.355932 2.252821 3.773404 3.355052 1.100515 3.515955 2.214283 3.237712 4.678297 2.486993 4.874920 3.456201 4.238682 0.000000 4.078618 4.834188 3.577066 3.724102 2.189614 3.005037 3.451742 1.105844 2.197762 4.029048 4.778434 4.803815 2.498176 2.887868 3.874169 4.328496 0.000000 2.944832 3.265346 2.877359 3.523191 2.188403 3.484967 3.023704 1.106334 2.204110 2.715417 4.118895 4.590249 2.617488 3.826884 4.371928 4.012384 1.777516 0.000000 2.629264 4.379150 3.854257 3.510942 3.471750 3.856009 2.173942 2.213890 1.103739 3.510182 5.378673 4.367307 4.370261 3.752913 4.954726 2.567233 2.720637 2.418289 0.000000 3.414080 5.211140 3.752031 2.930874 3.022363 2.759825 2.164050 2.206800 1.105815 4.093154 5.186189 3.743057 3.938680 2.254216 3.817337 2.506261 2.405036 3.080952 1.777958 0.000000 4.512034 4.068931 2.189247 2.957716 2.766139 2.857543 4.334586 4.274880 4.952892 3.503066 1.104365 3.173376 2.703508 3.912634 2.353608 5.164820 4.922909 4.641787 5.896571 5.385339 0.000000 4.116772 2.799916 2.167761 3.599987 3.033732 3.859824 4.518078 4.215892 5.070890 2.767984 1.104560 4.012943 2.882979 4.932536 3.780643 5.454808 4.995443 4.133479 5.781396 5.806569 1.791818 0.000000 3.828725 3.163379 2.187226 2.999299 3.574473 3.741600 4.114401 4.790431 5.141149 2.819963 1.104936 2.912301 3.859841 4.821443 3.572989 4.789089 5.701557 4.933413 5.905940 5.777989 1.790923 1.782115 0.000000 1.6062958 1.3181415 1.0126865 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 4015 LenP2D= 14754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.68D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.690622784226 -499.686559737347 0.004063046879 -499.851219940529 -0.164660203181 -499.818624338733 0.032595601796 -499.919770570495 -0.101146231762 -499.932470308840 -0.012699738345 -499.932793687120 -0.000323378280 -499.932825988157 -0.000032301038 -499.932828341576 -0.000002353419 -499.932821866719 0.000006474858 -499.932822295333 -0.000000428615 -499.932822259385 0.000000035948 -499.932822331758 -0.000000072373 -499.932822336518 -0.000000004760 -499.932822336867 -0.000000000349 -499.932822336990 -0.000000000122 -499.932822336993 -0.000000000003 -499.932822337 17 4.980253055958e+02 -2.505771695667e+03 8.379334982716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68384970e+00 -9.95711095e-01 -3.36026027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006593571 0.013419875 -0.007384041 -0.062747255 0.004497654 0.038264099 0.000373640 0.006020112 -0.008058359 0.000902157 -0.001335926 0.001082040 0.005040755 -0.001025323 0.003473282 0.005824931 -0.002762058 0.000735384 0.005213942 0.001033143 -0.000154438 -0.001891714 0.000857917 0.009961226 0.009646739 0.007143276 -0.004100924 0.045215421 -0.007716712 -0.026629778 -0.006466206 -0.008714168 0.001134734 -0.003698815 0.000687090 -0.007598271 -0.000918605 -0.001978329 0.005171199 0.006884447 0.001901629 0.000133938 -0.003880915 -0.004127740 -0.000885207 0.005077515 -0.001618961 0.000092599 0.001128840 -0.000328434 -0.000101571 -0.000909482 -0.000732957 -0.000168070 0.000342261 -0.001656273 -0.002947680 0.001021981 -0.001161653 -0.001276189 0.004123154 -0.004193052 -0.000193633 -0.001191898 0.000732221 0.002906671 -0.002497320 0.001058670 -0.003457010 0.062747255 0.011677227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.940720057123 -499.940764993849 -0.000044936726 -499.940760400784 0.000004593065 -499.940766052591 -0.000005651807 -499.940810726267 -0.000044673676 -499.940810994650 -0.000000268383 -499.940810958386 0.000000036264 -499.940811097645 -0.000000139259 -499.940811116118 -0.000000018472 -499.940811117070 -0.000000000952 -499.940811117160 -0.000000000090 -499.940811117166 -0.000000000006 -499.940811117 12 4.975090945511e+02 -2.491035529744e+03 8.308903233358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.795259 -18.754804 -10.016952 -9.968772 -9.932935 -9.925704 -9.925033 -9.912359 -9.909778 -9.908599 -9.895367 -0.996051 -0.932101 -0.813936 -0.719333 -0.674731 -0.665472 -0.607663 -0.572880 -0.550882 -0.502282 -0.486033 -0.469498 -0.431683 -0.415553 -0.396240 -0.384098 -0.374629 -0.369883 -0.362564 -0.354886 -0.348851 -0.338643 -0.330829 -0.306353 -0.292034 -0.286257 -0.280432 -0.264072 -0.243456 -0.214860 -0.047862 0.034742 0.070673 0.080930 0.084875 0.090581 0.095718 0.106103 0.109367 0.128551 0.130052 0.138702 0.142046 0.158849 0.165657 0.177708 0.182956 0.185927 0.196087 0.207177 0.218218 0.224085 0.235633 0.242873 0.255740 0.269387 0.279317 0.284337 0.289141 0.301114 0.320091 0.329955 0.337092 0.339558 0.364704 0.376443 0.392144 0.396922 0.414642 0.421788 0.448680 0.457320 0.468552 0.473158 0.490595 0.501517 0.510427 0.528996 0.540654 0.568555 0.580721 0.645728 0.705416 0.737264 0.781939 0.800438 0.832872 0.868176 0.885052 0.908491 0.927180 0.945278 0.978248 1.004588 1.023356 1.047748 1.085324 1.092876 1.108753 1.115819 1.135205 1.141751 1.169206 1.193013 1.210366 1.271076 1.297083 1.316882 1.353902 1.523094 1.690325 1.782733 22.394738 22.497046 22.562975 22.580096 22.605402 22.629983 22.640074 22.673168 22.692542 41.522054 41.562044 29.115666 29.116912 15.955525 15.959457 15.956710 15.958636 15.957056 15.957226 15.957094 15.957781 15.956077 2.441915 2.701641 1.431483 1.457101 1.530194 1.482502 1.476266 1.592127 1.396425 1.411139 1.567985 1.045069 1.167566 1.333533 1.389445 1.295159 1.638827 1.501619 1.442499 1.197765 1.232801 1.379178 1.299418 1.504283 1.987965 1.399232 1.474066 1.550573 2.228236 2.350394 2.249888 1.876142 1.415292 1.147750 1.350607 1.323913 1.184311 1.192419 1.493783 1.688612 1.316914 1.441476 1.231729 1.432959 1.332694 1.205892 1.253910 1.150320 1.485508 1.323472 1.413699 1.340405 1.538751 1.479150 1.739583 1.474590 1.599303 1.715772 1.647078 1.432429 1.685715 1.825565 1.765301 1.840463 1.786186 2.045678 2.130000 2.201068 1.900211 2.257468 2.411195 1.784690 2.298466 1.750108 2.439472 2.207627 2.635491 2.016727 2.103710 1.815677 1.911559 1.712213 2.197733 2.536689 2.560201 2.471182 2.505545 2.737158 2.834979 3.113292 2.888729 2.980257 2.956328 3.073345 3.068710 3.013594 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 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 C 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 H 1S|2S|13 H 1S|2S|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 1.13249 0.85917 0.95911 0.90236 1.02571 1.17377 1.18876 0.23615 0.35513 0.38127 1.13254 0.85913 0.97969 0.84725 1.04472 1.29116 1.03790 0.23845 0.43571 0.34050 1.17436 0.81394 0.72425 0.51705 0.85968 0.87329 0.85014 -0.06254 0.04485 0.01974 1.17437 0.81406 0.72559 0.59758 0.85294 0.84287 0.90751 0.08319 0.01498 0.23752 1.17442 0.81405 0.72608 0.60282 0.81046 0.88739 0.87915 0.04815 0.13304 0.12737 1.17432 0.81419 0.72505 0.63840 0.89791 0.90996 0.83848 0.23252 0.19112 0.10062 1.17452 0.81398 0.74666 0.58733 0.70831 0.88365 0.92823 0.02370 0.09849 0.13772 1.17429 0.81423 0.72179 0.64678 0.92301 0.85337 0.88369 0.21115 0.09662 0.14058 1.17428 0.81422 0.72464 0.62804 0.89665 0.91697 0.85357 0.17360 0.17926 0.06497 1.17466 0.81380 0.80359 0.25105 0.84157 0.84752 0.74217 0.06600 0.16122 0.14638 1.17421 0.81430 0.72330 0.72940 0.91084 0.87615 0.93623 0.18978 0.17536 0.25435 0.51850 0.21805 0.51890 0.22564 0.51687 0.25301 0.51414 0.24857 0.51893 0.23160 0.51376 0.26487 0.51313 0.24920 0.51145 0.24752 0.51336 0.27427 0.51141 0.27173 0.50659 0.24800 0.50886 0.26365 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 O O C C C C C C C C C H H H H H H H H H H H H -0.213911 -0.207051 0.185245 -0.250603 -0.202930 -0.522570 -0.102599 -0.465509 -0.426201 0.152044 -0.783914 0.263451 0.255464 0.230128 0.237288 0.249469 0.221368 0.237667 0.241025 0.212372 0.216861 0.245415 0.227490 0.00000 1.82464273e+00 -9.40602790e-01 -3.77445944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6378 -2.3908 -0.9594 5.3052 -72.5910 -65.7944 -63.2155 6.3466 2.4016 -0.1985 -5.3907 1.4059 3.9848 6.3466 2.4016 -0.1985 16.9440 4.7891 -2.8494 3.3189 -3.6113 -8.1476 -1.0859 4.7487 0.9922 -0.5946 -847.5697 -655.3429 -333.5692 -3.5477 25.8381 -18.2915 0.0594 3.5288 -8.2120 -250.1116 -193.4679 -163.6626 -5.9429 -3.9192 -2.9018 0 -499.9408111 6.185E-9 2.089E-4 -4.0078666,1.0452484,2.9626182,4.7185077,1.7855678,-0.147613 C01 [X(C9H12O2)] 1.8246427 -0.9406028 -0.3774459 @ -0.000482541 -0.000549426 0.000226150 0.000223894 -0.000195265 -0.000362077 -0.000301889 -0.000212887 -0.000109946 0.000076117 -0.000033299 -0.000103717 0.000240168 0.000127907 0.000170646 -0.000305063 0.000336177 0.000059565 0.000287197 0.000134233 -0.000101292 -0.000171441 -0.000164879 -0.000095513 -0.000032988 -0.000371426 -0.000187087 0.000213176 0.000927618 0.000534645 0.000213378 0.000219201 -0.000057388 0.000039732 -0.000043423 -0.000000797 -0.000010873 -0.000041056 -0.000027189 0.000080220 0.000054989 -0.000001795 0.000108695 -0.000005789 -0.000057368 -0.000019744 -0.000068143 -0.000000788 -0.000019427 -0.000080136 0.000032193 -0.000013389 -0.000007397 0.000105531 -0.000043814 0.000033735 -0.000014850 0.000075931 0.000050122 0.000006860 -0.000069523 -0.000060033 0.000018494 -0.000083095 0.000000015 0.000010108 -0.000004719 -0.000050838 -0.000044385 140.0951 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000283649 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31452.inp" -scrdir="/scratch/" chk=000283649-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 000283649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000881 0.000229 0.031492 0.008005 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.038780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.6953237064 134 312 134 41 41 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 23 23 23 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 0 140.0951 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328740 0.000000 2.390604 2.509435 0.000000 2.438047 3.679422 1.571689 0.000000 3.228774 3.598086 1.605941 2.149755 0.000000 3.657990 4.607024 2.188247 1.563598 1.574457 0.000000 1.515478 3.561429 2.384239 1.563433 2.726511 2.602844 0.000000 3.007814 3.806798 2.617572 2.866757 1.549221 2.550836 2.532567 0.000000 2.458290 4.168132 3.046848 2.569064 2.542236 2.756269 1.540253 1.559635 0.000000 1.417251 1.243134 1.528322 2.473459 2.676376 3.478853 2.374803 2.938587 3.111556 0.000000 3.676219 2.999907 1.529054 2.679603 2.632902 3.054727 3.819881 3.949988 4.558463 2.538428 0.000000 2.981659 4.205936 2.317457 1.101218 3.171923 2.321198 2.239639 3.964430 3.501610 3.094717 2.968513 0.000000 4.173758 4.034569 2.299470 3.133427 1.102279 2.312626 3.821424 2.218137 3.517262 3.371330 2.779270 4.060462 0.000000 4.211767 5.475009 3.189528 2.307143 2.305635 1.101897 2.904250 2.747871 2.686084 4.306994 4.155770 2.972790 2.985176 0.000000 4.497791 5.139227 2.633275 2.211521 2.236984 1.102553 3.557795 3.509176 3.857100 4.109110 2.928682 2.593309 2.576172 1.794929 0.000000 2.092819 4.350078 3.355932 2.252821 3.773404 3.355052 1.100514 3.515956 2.214283 3.237712 4.678297 2.486994 4.874920 3.456201 4.238682 0.000000 4.078618 4.834188 3.577066 3.724102 2.189614 3.005037 3.451742 1.105844 2.197762 4.029048 4.778434 4.803816 2.498176 2.887868 3.874169 4.328497 0.000000 2.944832 3.265346 2.877358 3.523191 2.188403 3.484967 3.023705 1.106334 2.204109 2.715417 4.118895 4.590249 2.617488 3.826883 4.371928 4.012384 1.777516 0.000000 2.629264 4.379150 3.854257 3.510942 3.471750 3.856009 2.173943 2.213891 1.103739 3.510182 5.378674 4.367307 4.370260 3.752913 4.954726 2.567233 2.720637 2.418289 0.000000 3.414081 5.211140 3.752030 2.930874 3.022363 2.759825 2.164050 2.206800 1.105816 4.093154 5.186189 3.743057 3.938680 2.254215 3.817337 2.506262 2.405036 3.080952 1.777957 0.000000 4.512033 4.068931 2.189247 2.957716 2.766139 2.857543 4.334586 4.274879 4.952891 3.503066 1.104364 3.173376 2.703508 3.912634 2.353609 5.164820 4.922909 4.641787 5.896570 5.385339 0.000000 4.116772 2.799916 2.167761 3.599987 3.033733 3.859824 4.518078 4.215892 5.070890 2.767984 1.104561 4.012943 2.882979 4.932536 3.780644 5.454808 4.995443 4.133479 5.781396 5.806569 1.791818 0.000000 3.828724 3.163379 2.187226 2.999299 3.574473 3.741599 4.114400 4.790430 5.141149 2.819962 1.104936 2.912301 3.859841 4.821443 3.572989 4.789088 5.701557 4.933412 5.905940 5.777989 1.790922 1.782116 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:11,8,9,6,5,4,7,10,3,2,1/CRV:8.3,10.1/rA:23OO1CCCCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s7s8;s1s2s3;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6062958 1.3181416 1.0126866 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= 4095 NPrTT= 20770 LenC2= 4015 LenP2D= 14754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.68D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.702736405553 -499.776965204805 -0.074228799252 -499.812922487697 -0.035957282892 -499.479281824972 0.333640662725 -499.914852464240 -0.435570639268 -499.939631969855 -0.024779505615 -499.940696566298 -0.001064596443 -499.940756942937 -0.000060376639 -499.940764275474 -0.000007332536 -499.940813512614 -0.000049237141 -499.940814015307 -0.000000502693 -499.940813804838 0.000000210469 -499.940814060414 -0.000000255576 -499.940814069818 -0.000000009404 -499.940814070064 -0.000000000247 -499.940814070143 -0.000000000078 -499.940814070141 0.000000000002 -499.940814070 17 4.975091022483e+02 -2.491035624917e+03 8.308903848918e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147450. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 1.17D+02 4.28D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 4.85D+01 1.82D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 1.53D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 6.40D-05 6.76D-04. 39 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 5.53D-09 8.62D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 7.24D-13 9.16D-08. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.00D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.176 -0.061 89.239 4.593 -0.559 81.761 177.778 -8.998 148.017 21.742 0.777 142.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT883.800S 2018-03-27T04:47:28.000+02:00 -18.79525 -18.75481 -10.01695 -9.96877 -9.93293 -9.92571 -9.92503 -9.91235 -9.90978 -9.90861 -9.89537 -0.99605 -0.93210 -0.81394 -0.71933 -0.67473 -0.66547 -0.60766 -0.57288 -0.55088 -0.50228 -0.48603 -0.46951 -0.43168 -0.41555 -0.39623 -0.38410 -0.37463 -0.36988 -0.36256 -0.35489 -0.34885 -0.33864 -0.33083 -0.30635 -0.29203 -0.28626 -0.28043 -0.26407 -0.24345 -0.21486 -0.04786 0.03475 0.07067 0.08093 0.08488 0.09058 0.09572 0.10610 0.10937 0.12855 0.13005 0.13870 0.14205 0.15885 0.16565 0.17771 0.18296 0.18593 0.19608 0.20718 0.21822 0.22408 0.23563 0.24287 0.25574 0.26939 0.27932 0.28433 0.28914 0.30111 0.32008 0.32994 0.33708 0.33956 0.36470 0.37644 0.39214 0.39692 0.41465 0.42179 0.44868 0.45733 0.46857 0.47317 0.49059 0.50151 0.51044 0.52901 0.54065 0.56859 0.58073 0.64574 0.70541 0.73725 0.78193 0.80044 0.83287 0.86817 0.88507 0.90849 0.92718 0.94528 0.97824 1.00456 1.02339 1.04774 1.08532 1.09287 1.10873 1.11581 1.13518 1.14175 1.16921 1.19301 1.21036 1.27108 1.29707 1.31689 1.35390 1.52310 1.69032 1.78273 22.39474 22.49705 22.56297 22.58010 22.60541 22.62998 22.64007 22.67317 22.69254 41.52206 41.56204 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 O O C C C C C C C C C H H H H H H H H H H H H -0.213906 -0.207049 0.185265 -0.250685 -0.203108 -0.522250 -0.102565 -0.465583 -0.426185 0.152045 -0.783893 0.263431 0.255501 0.230040 0.237210 0.249474 0.221394 0.237702 0.241043 0.212350 0.216866 0.245419 0.227483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.213906 -0.207049 0.185265 0.012746 0.052392 -0.055000 0.146909 -0.006487 0.027208 0.152045 -0.094123 0.00000 -1.49593807e+00 1.41816737e+00 -3.27473694e-01 1.02176053e+02 -6.09286215e-02 8.92390307e+01 4.59314853e+00 -5.58689029e-01 8.17611502e+01 -24.6366 -6.5564 -0.0005 0.0006 0.0009 26.1030 123.4399 177.3194 192.5426 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 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