Gaussian 09 GINC-KIMIK2034 CBGUSER 000251703 EM64L-G09RevD.01 8-Feb-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6031.inp" -scrdir="/scratch/" chk=000251703.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 5 12 6 13 11 12 6 7 8 9 11 10 15 10 16 17 18 14 19 20 21 22 23 24 1.401 1.4091 1.3818 1.4523 1.2111 1.1975 1.4092 1.4036 1.406 1.4015 1.4924 1.3948 1.0909 1.3989 1.0948 1.0907 1.1015 1.4852 1.0943 1.0966 1.0934 1.1025 1.1031 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 5 5 9 6 6 10 7 7 10 8 8 9 3 3 7 1 1 4 2 2 2 19 19 20 12 12 12 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 6 7 7 5 8 8 9 11 11 10 15 15 10 16 16 9 17 17 7 18 18 4 14 14 19 20 21 20 21 21 22 23 24 23 24 24 119.0447 115.8493 119.4789 119.6243 120.7532 125.1467 115.1328 119.5427 118.8954 121.1082 119.996 119.6887 118.8516 121.4566 120.5901 118.6825 120.727 120.5102 119.704 119.7848 122.3743 122.1315 115.4936 121.8276 106.9249 131.2343 110.882 101.6882 109.5903 111.6206 111.3464 111.322 112.9242 110.8211 110.6125 107.7904 107.532 106.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 13 13 6 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 11 11 5 5 9 9 6 6 15 15 7 7 16 16 1 1 1 4 4 4 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 12 12 6 6 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 14 6 7 4 14 5 8 19 20 21 2 8 2 8 9 11 9 11 10 15 10 15 10 16 10 16 3 18 3 18 9 17 9 17 8 17 8 17 22 23 24 22 23 24 96.2557 -88.066 6.425 -174.759 53.0198 -131.8726 -60.1735 -178.9658 63.146 -8.162 176.9297 176.2098 1.3014 -176.7558 3.466 -1.1338 179.088 -175.6436 3.723 -0.2412 179.1254 -0.0844 -179.8566 179.6963 -0.0758 -175.6323 4.0736 4.5919 -175.7022 -0.9687 179.3827 179.6816 0.033 1.1407 -179.2109 -179.0918 0.5565 -9.3284 -130.3755 111.236 169.3339 48.2868 -70.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5124 LenP2D= 17674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.17D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00285 0.00725 0.00761 0.00939 0.01677 0.01862 0.01997 0.02055 0.02074 0.02091 0.02126 0.02134 0.02342 0.02588 0.04453 0.07226 0.07265 0.07560 0.10052 0.10655 0.13830 0.15101 0.15947 0.15995 0.16009 0.16013 0.16069 0.16117 0.16559 0.17273 0.19641 0.22151 0.22354 0.23428 0.24109 0.24639 0.25016 0.25167 0.26050 0.26357 0.29969 0.32497 0.33246 0.33330 0.33413 0.33732 0.34040 0.34239 0.34279 0.34331 0.34718 0.34754 0.35303 0.35532 0.40880 0.41549 0.42505 0.44186 0.45295 0.45943 0.46630 0.48501 0.53675 0.88308 1.03314 RFO step: Lambda=-1.28460749D-08. 1 2 0.00052465 0.00000026 0.00000025 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.70084 2.72175 2.65944 2.80013 2.38282 2.33982 2.68008 2.67914 2.66892 2.68633 2.81151 2.67471 2.06856 2.65895 2.06933 2.06874 2.10558 2.85102 2.08776 2.07905 2.09118 2.08299 2.07752 2.08836 2.05353 2.01403 2.07134 2.09925 2.11222 2.12632 2.07625 2.07881 2.07619 2.11228 2.09470 2.10139 2.06063 2.12114 2.10013 2.05464 2.12837 2.09722 2.08756 2.09838 2.15669 2.10868 2.01777 2.14133 1.90218 2.23965 1.94091 1.83634 1.92231 1.92718 1.91752 1.91825 1.93186 1.91511 1.91051 1.92700 1.87636 1.90235 1.43244 -1.73815 0.12604 -3.02234 1.20168 -2.00506 -0.99416 -3.08088 1.13586 -0.06687 3.13996 3.10395 0.02760 -3.12765 0.01869 -0.01575 3.13059 -3.09298 0.04028 -0.01473 3.11853 -0.00914 -3.14026 3.12776 -0.00337 3.13783 -0.01313 0.00104 3.13327 -0.00976 3.13815 3.14046 0.00518 0.02183 -3.12611 -3.13068 0.00456 -0.78063 -2.91170 1.28457 2.35368 0.22261 -1.86430 -0.00002 0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00007 0.00006 -0.00016 0.00000 -0.00003 0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00011 -0.00003 0.00006 0.00002 -0.00008 -0.00012 0.00004 0.00007 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00005 0.00004 0.00006 0.00010 -0.00007 -0.00007 -0.00005 -0.00002 0.00001 0.00005 -0.00008 0.00001 0.00004 -0.00023 -0.00027 -0.00008 -0.00012 0.00049 0.00051 -0.00054 -0.00051 -0.00054 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00009 -0.00002 -0.00012 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00012 0.00010 -0.00005 -0.00008 -0.00015 -0.00018 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00060 -0.00050 -0.00058 -0.00065 -0.00054 -0.00062 0.00004 0.00005 0.00003 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00004 -0.00005 0.00002 0.00004 0.00008 0.00012 -0.00001 -0.00002 -0.00025 -0.00012 -0.00065 -0.00064 -0.00065 0.00010 -0.00003 0.00007 -0.00007 0.00000 -0.00001 0.00004 0.00002 -0.00007 -0.00007 0.00006 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00007 0.00001 0.00006 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 0.00001 0.00002 0.00004 -0.00038 -0.00029 -0.00035 -0.00040 -0.00030 -0.00037 -0.00016 0.00012 0.00009 -0.00016 0.00006 -0.00005 0.00001 0.00005 -0.00003 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00001 -0.00005 -0.00009 0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00008 0.00004 0.00008 0.00014 -0.00008 -0.00010 -0.00007 -0.00005 -0.00001 0.00008 -0.00013 0.00003 0.00008 -0.00015 -0.00014 -0.00009 -0.00014 0.00024 0.00040 -0.00119 -0.00116 -0.00119 0.00011 -0.00005 0.00011 -0.00005 0.00001 -0.00010 0.00001 -0.00010 -0.00009 -0.00011 0.00006 0.00004 0.00002 -0.00002 0.00013 0.00009 -0.00002 -0.00001 -0.00013 -0.00012 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00002 0.00003 0.00007 -0.00099 -0.00079 -0.00093 -0.00104 -0.00084 -0.00099 2.70068 2.72187 2.65952 2.79997 2.38288 2.33977 2.68009 2.67920 2.66889 2.68634 2.81145 2.67472 2.06856 2.65894 2.06933 2.06874 2.10558 2.85101 2.08778 2.07907 2.09120 2.08301 2.07753 2.08833 2.05357 2.01402 2.07140 2.09924 2.11217 2.12624 2.07628 2.07887 2.07618 2.11226 2.09473 2.10137 2.06065 2.12114 2.10016 2.05462 2.12836 2.09721 2.08757 2.09839 2.15671 2.10866 2.01778 2.14131 1.90212 2.23973 1.94094 1.83642 1.92245 1.92710 1.91743 1.91818 1.93181 1.91511 1.91060 1.92687 1.87638 1.90243 1.43229 -1.73830 0.12595 -3.02248 1.20192 -2.00466 -0.99535 -3.08204 1.13467 -0.06675 3.13992 3.10406 0.02755 -3.12764 0.01859 -0.01573 3.13050 -3.09307 0.04017 -0.01468 3.11857 -0.00911 -3.14028 3.12789 -0.00328 3.13782 -0.01314 0.00091 3.13314 -0.00978 3.13808 3.14045 0.00513 0.02182 -3.12609 -3.13065 0.00463 -0.78162 -2.91248 1.28364 2.35263 0.22177 -1.86530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.002428 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.421183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 5 12 6 13 11 12 6 7 8 9 11 10 15 10 16 17 18 14 19 20 21 22 23 24 1.4292 1.4403 1.4073 1.4818 1.2609 1.2382 1.4182 1.4177 1.4123 1.4215 1.4878 1.4154 1.0946 1.4071 1.095 1.0947 1.1142 1.5087 1.1048 1.1002 1.1066 1.1023 1.0994 1.1051 -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 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 5 6 1 1 6 2 2 5 5 5 9 6 6 10 7 7 10 8 8 9 3 3 7 1 1 4 2 2 2 19 19 20 12 12 12 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 6 7 7 5 8 8 9 11 11 10 15 15 10 16 16 9 17 17 7 18 18 4 14 14 19 20 21 20 21 21 22 23 24 23 24 24 117.6585 115.3955 118.6789 120.2782 121.0216 121.8294 118.9601 119.107 118.9569 121.025 120.0176 120.4007 118.0652 121.5323 120.3286 117.7221 121.9464 120.1621 119.6084 120.2285 123.5694 120.8187 115.6096 122.6894 108.9868 128.3225 111.2057 105.2145 110.1403 110.4191 109.8659 109.9076 110.6876 109.728 109.4644 110.4089 107.5073 108.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 13 13 6 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 11 11 5 5 9 9 6 6 15 15 7 7 16 16 1 1 1 4 4 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 5 5 12 12 6 6 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 6 7 4 14 5 8 19 20 21 2 8 2 8 9 11 9 11 10 15 10 15 10 16 10 16 3 18 3 18 9 17 9 17 8 17 8 17 22 23 24 22 23 82.0728 -99.5889 7.2214 -173.1676 68.8512 -114.8813 -56.9614 -176.5216 65.0801 -3.8311 179.9067 177.8435 1.5813 -179.201 1.0711 -0.9023 179.3698 -177.2147 2.308 -0.8442 178.6785 -0.5234 -179.9235 179.2073 -0.1928 179.7847 -0.752 0.0596 179.5229 -0.5592 179.8025 179.935 0.2966 1.251 -179.1129 -179.3748 0.2613 -44.727 -166.8279 73.6006 134.8557 12.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900375 0.000000 4.076471 6.077085 0.000000 2.280161 3.872491 4.566998 0.000000 1.401013 2.477397 3.627138 2.731517 0.000000 2.427339 1.381838 4.814321 3.524814 1.409240 0.000000 2.424237 3.740593 2.372710 3.325424 1.403578 2.445164 0.000000 3.709206 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85934 0.94222 0.90033 1.12597 1.14398 1.18767 0.31678 0.32800 0.38592 1.13229 0.85941 0.94199 0.89936 1.03268 1.29204 1.12416 0.20990 0.44460 0.33260 1.13248 0.85919 0.97751 0.84030 1.12789 1.30657 0.95834 0.21838 0.40464 0.34229 1.13247 0.85917 0.97880 0.82976 1.18021 1.13444 1.09338 0.36100 0.37538 0.20268 1.17433 0.81383 0.76468 0.32368 0.85399 0.86510 0.85016 -0.03562 0.04723 0.18583 1.17438 0.81392 0.77189 0.29767 0.80595 0.91739 0.84077 -0.04340 0.02339 0.18226 1.17431 0.81384 0.75470 0.44346 0.91406 0.91313 0.80613 -0.21311 -0.08142 0.21033 1.17437 0.81402 0.75635 0.54576 0.91556 0.93674 0.77235 0.02654 0.17676 0.22025 1.17435 0.81400 0.75272 0.56816 0.95032 0.91382 0.75951 0.16521 0.07469 0.20299 1.17438 0.81412 0.75577 0.52064 0.93043 0.92384 0.77065 0.05244 0.02530 0.22994 1.17454 0.81388 0.79417 0.47825 0.91142 0.93019 0.68454 0.11297 0.14024 0.15915 1.17462 0.81398 0.81342 0.20816 0.83554 0.77563 0.85205 0.10889 0.11104 0.06365 1.17432 0.81427 0.74940 0.69114 0.87505 0.98856 0.78823 0.16044 0.18644 0.10755 1.17413 0.81435 0.72686 0.71170 0.89985 0.92928 0.93377 0.17243 0.21046 0.20701 0.51172 0.22381 0.50988 0.21577 0.51682 0.24408 0.52075 0.29890 0.51551 0.23052 0.51544 0.24936 0.51781 0.25661 0.50481 0.22911 0.50217 0.24069 0.50133 0.24208 -3.5034 1.7154 2.5180 4.6429 -76.4634 -77.6349 -85.5485 13.0175 -8.2839 -1.4431 3.4189 2.2474 -5.6662 13.0175 -8.2839 -1.4431 -45.7171 -3.1021 8.0640 -20.5579 19.8241 -1.1401 3.5034 2.2535 3.5617 -2.2962 -1660.8536 -1402.5625 -288.2493 86.3154 12.8381 64.7292 0.3372 52.9893 7.1486 -541.2365 -343.6764 -296.3587 9.4462 -23.2427 -28.4496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848099 0.000000 4.166076 6.143664 0.000000 2.352407 3.534535 4.992043 0.000000 1.429222 2.469245 3.692458 2.785236 0.000000 2.449401 1.407314 4.890355 3.364180 1.418236 0.000000 2.468998 3.763986 2.424484 3.541580 1.417742 2.468573 0.000000 3.738970 2.428990 5.126032 4.413871 2.440241 1.412330 2.836168 0.000000 3.759023 4.243418 2.901770 4.563006 2.445869 2.837095 1.421543 2.446312 0.000000 4.247691 3.729008 4.307241 4.919595 2.818592 2.453811 2.453696 1.415394 1.407057 0.000000 2.905557 4.998526 1.260934 3.920573 2.529391 3.834261 1.487788 4.323931 2.519995 3.812697 0.000000 1.440287 3.318694 4.858400 1.238180 2.455241 3.233786 3.399658 4.508606 4.639170 5.083157 3.666556 0.000000 3.095495 1.481763 6.697934 4.394690 3.141365 2.442289 4.457845 3.485009 5.092759 4.704514 5.516560 3.781107 0.000000 2.400944 4.274706 5.851271 2.475065 3.735757 4.478970 4.682273 5.840789 6.007009 6.488488 4.695080 1.508696 4.300044 0.000000 4.603054 2.622587 6.205347 5.125811 3.422201 2.155830 3.930529 1.094636 3.447138 2.195931 5.418304 5.274206 3.647793 6.546349 0.000000 4.626177 5.338200 2.562737 5.352904 3.425477 3.931729 2.160592 3.451418 1.095041 2.193049 2.694169 5.468713 6.156134 6.804080 4.373483 0.000000 5.342336 4.602295 4.980501 5.900892 3.913263 3.441313 3.447049 2.175514 2.174675 1.094728 4.692794 6.147074 5.581935 7.568894 2.528811 2.537670 0.000000 2.489808 5.060092 2.066649 3.596633 2.708323 4.123653 2.210898 4.913321 3.490460 4.662673 1.114223 3.110743 5.406714 3.868402 5.984661 3.793309 5.626617 0.000000 2.442016 2.144875 6.200303 4.122564 2.891562 2.724737 4.180461 3.963204 5.067972 4.984107 4.991777 3.248774 1.104795 3.558227 4.376820 6.075466 5.959989 4.708622 0.000000 3.856704 2.064384 7.687104 4.789293 4.076513 3.327721 5.446714 4.321565 6.093130 5.629745 6.477259 4.231859 1.100188 4.523435 4.303930 7.172166 6.464610 6.285293 1.810832 0.000000 3.805651 2.132926 6.939118 5.321620 3.588436 2.768646 4.719442 3.459651 5.139663 4.621555 5.846469 4.714630 1.106602 5.283341 3.489953 6.159672 5.378765 5.868998 1.809985 1.806680 0.000000 2.554187 4.884887 5.547903 3.244520 3.963269 4.915807 4.719239 6.261978 6.119212 6.770278 4.461326 2.160125 4.725463 1.102271 7.057036 6.822137 7.862709 3.485778 3.802765 5.074189 5.585549 0.000000 3.344449 5.058157 6.423233 2.657687 4.574955 5.294094 5.430884 6.604706 6.725883 7.224121 5.347942 2.145822 5.221654 1.099379 7.284779 7.475460 8.280475 4.506960 4.573298 5.326357 6.252846 1.807981 0.000000 2.764195 3.988226 6.644991 3.099917 4.054242 4.511458 5.206993 5.914536 6.464852 6.758422 5.432916 2.146761 3.748163 1.105114 6.482731 7.356161 7.828310 4.674686 3.045510 3.763520 4.761844 1.780217 1.794678 0.000000 0.8096820 0.6401820 0.4134174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5111 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.38D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.786261944457 -686.651648121028 0.134613823428 -686.974932881543 -0.323284760515 -687.002288668331 -0.027355786787 -687.061328074770 -0.059039406440 -687.065669814681 -0.004341739910 -687.066397509517 -0.000727694837 -687.066460330762 -0.000062821245 -687.066468752907 -0.000008422145 -687.066470053203 -0.000001300296 -687.066444922422 0.000025130781 -687.066445056906 -0.000000134484 -687.066445040521 0.000000016386 -687.066445078853 -0.000000038332 -687.066445082405 -0.000000003552 -687.066445082492 -0.000000000086 -687.066445082537 -0.000000000045 -687.066445082538 -0.000000000001 -687.066445083 18 6.847589985942e+02 -3.382392492260e+03 1.122872844582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37834045e+00 6.74888098e-01 9.90670574e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002725326 0.003435348 0.016518871 -0.002530880 0.000760575 -0.007332215 0.066309258 -0.030180342 0.000787403 0.013142672 -0.007574828 -0.067748028 0.005544721 0.007817457 0.001465949 0.005609136 0.005021751 -0.007092973 -0.001058626 -0.006707358 0.001874479 -0.000893614 0.002445447 -0.001550635 0.014601590 -0.000262643 -0.002486155 0.011812354 0.003718460 -0.002655829 -0.053504390 0.031907557 -0.002592080 -0.012711177 0.001405168 0.052559153 -0.013719367 0.004562597 -0.004105465 -0.017104318 -0.014257331 0.007531382 -0.002153539 0.001365015 -0.000061400 -0.000326248 -0.001479353 0.000296119 0.002263161 0.001855251 -0.000521156 -0.007184416 -0.005915487 0.002546299 -0.002964280 -0.002326890 0.004963802 -0.005509868 -0.000231236 0.007097225 0.000978794 0.002128920 0.008442643 0.002830684 0.001991628 -0.002632328 -0.000114733 -0.000002552 -0.002752873 -0.000591587 0.000522847 -0.002552189 0.067748028 0.016267574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.080014300406 -687.080032478878 -0.000018178472 -687.080032422829 0.000000056049 -687.080032607302 -0.000000184472 -687.080032637439 -0.000000030137 -687.080032646638 -0.000000009199 -687.080032646928 -0.000000000290 -687.080032646948 -0.000000000019 -687.080032646956 -0.000000000009 -687.080032647 9 6.839075216709e+02 -3.355270814206e+03 1.109930755113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829747 -18.796586 -18.784688 -18.767685 -10.053483 -9.991765 -9.991052 -9.984259 -9.955991 -9.938321 -9.932047 -9.929374 -9.927330 -9.926304 -1.031065 -0.974435 -0.959011 -0.956430 -0.801693 -0.724859 -0.712190 -0.689021 -0.642551 -0.611901 -0.586552 -0.534525 -0.524742 -0.473736 -0.468035 -0.456935 -0.441610 -0.429971 -0.423731 -0.417974 -0.414453 -0.397414 -0.380578 -0.377275 -0.371819 -0.359527 -0.356613 -0.346463 -0.337682 -0.332555 -0.306128 -0.287606 -0.255893 -0.251925 -0.243288 -0.224832 -0.210099 -0.111057 -0.067506 -0.057389 -0.018063 0.018463 0.050829 0.081127 0.083547 0.100873 0.110887 0.116473 0.125935 0.130829 0.136689 0.142596 0.150542 0.154051 0.159622 0.171042 0.172448 0.181933 0.206520 0.210998 0.215894 0.228294 0.233957 0.244333 0.255419 0.265452 0.267664 0.281380 0.293904 0.297590 0.298545 0.324762 0.340940 0.347390 0.349724 0.354541 0.368904 0.375215 0.384995 0.393927 0.403546 0.409788 0.430041 0.437018 0.450337 0.465259 0.476219 0.490378 0.530045 0.538774 0.558626 0.584325 0.593968 0.611659 0.627439 0.653565 0.667388 0.686862 0.693519 0.706256 0.733119 0.737808 0.806017 0.813876 0.828656 0.847781 0.859159 0.885789 0.894839 0.913668 0.933639 0.940559 0.958296 0.976847 1.002102 1.024349 1.044978 1.063478 1.100055 1.104422 1.121847 1.136693 1.160255 1.178566 1.208718 1.237102 1.271445 1.422360 1.626729 1.653964 1.723035 1.760367 22.257862 22.346590 22.502359 22.509758 22.539389 22.572591 22.591237 22.636373 22.671343 22.759854 41.497654 41.511818 41.537005 41.551430 29.115348 29.117345 29.116559 29.117449 15.958409 15.954952 15.955614 15.955555 15.958588 15.952779 15.954428 15.955636 15.954470 15.954828 2.488217 2.550549 2.750735 2.717433 1.605559 1.635721 1.704620 1.662108 1.661894 1.639928 1.691647 1.668790 1.709417 1.331549 1.683612 1.613452 1.574001 1.406638 1.495566 1.351623 1.374679 1.345141 1.275025 1.567395 1.957898 1.607717 1.726653 1.547686 1.792022 1.566167 1.883209 2.267266 2.106417 1.939598 1.896765 1.843428 2.291673 1.796134 2.207345 1.673721 1.771611 2.141419 1.966038 1.880397 1.438083 1.219008 1.487848 1.431183 1.461561 1.254384 1.362238 1.370530 1.345559 1.618843 1.658924 1.617013 1.287661 1.719954 1.368270 1.180343 1.337045 1.544567 1.553848 1.254566 1.532869 1.624408 1.613502 1.478008 2.010165 1.619726 1.710654 1.854166 1.552916 2.235786 1.844243 1.908495 1.961026 1.800633 1.955531 1.746760 1.854934 2.079612 2.162237 2.314411 1.890112 2.019427 1.794866 2.692988 2.489296 2.160636 2.468746 2.501609 2.871124 1.964340 2.620428 2.337816 2.305983 2.734132 2.459697 2.445580 2.604071 2.624614 2.684160 2.665626 2.722994 2.633001 3.002411 2.726668 2.806486 2.931445 2.918220 2.778957 2.906757 2.895595 2.744161 2.863146 2.594512 2.660075 2.788112 2.676653 2.758781 2.610002 2.851896 2.874190 2.795818 2.683785 2.814401 2.878446 5.119933 5.154611 5.381149 5.409953 57.407904 57.406343 57.401601 57.393005 57.402817 57.406316 57.387387 57.394515 57.398934 57.384258 105.845544 105.843791 105.843819 105.840685 6.839075216709D+02 PT2916.600S Thu Feb 8 19:10:35 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.322514 -0.269026 -0.167596 -0.147302 0.156790 0.215790 0.264561 -0.338706 -0.375759 -0.197503 -0.199356 0.243027 -0.535398 -0.779839 0.264477 0.274352 0.239094 0.180349 0.253971 0.235192 0.225583 0.266081 0.257136 0.256596 0.00000 -9.99176 -9.99105 -9.98426 -9.95599 -9.93832 -9.93205 -9.92937 -9.92733 -9.92630 -1.03107 -0.97443 -0.95901 -0.95643 -0.80169 -0.72486 -0.71219 -0.68902 -0.64255 -0.61190 -0.58655 -0.53453 -0.52474 -0.47374 -0.46804 -0.45693 -0.44161 -0.42997 -0.42373 -0.41797 -0.41445 -0.39741 -0.38058 -0.37727 -0.37182 -0.35953 -0.35661 -0.34646 -0.33768 -0.33256 -0.30613 -0.28761 -0.25589 -0.25193 -0.24329 -0.22483 -0.21010 -0.11106 -0.06751 -0.05739 -0.01806 0.01846 0.05083 0.08113 0.08355 0.10087 0.11089 0.11647 0.12593 0.13083 0.13669 0.14260 0.15054 0.15405 0.15962 0.17104 0.17245 0.18193 0.20652 0.21100 0.21589 0.22829 0.23396 0.24433 0.25542 0.26545 0.26766 0.28138 0.29390 0.29759 0.29855 0.32476 0.34094 0.34739 0.34972 0.35454 0.36890 0.37522 0.38499 0.39393 0.40355 0.40979 0.43004 0.43702 0.45034 0.46526 0.47622 0.49038 0.53005 0.53877 0.55863 0.58433 0.59397 0.61166 0.62744 0.65356 0.66739 0.68686 0.69352 0.70626 0.73312 0.73781 0.80602 0.81388 0.82866 0.84778 0.85916 0.88579 0.89484 0.91367 0.93364 0.94056 0.95830 0.97685 1.00210 1.02435 1.04498 1.06348 1.10005 1.10442 1.12185 1.13669 1.16026 1.17857 1.20872 1.23710 1.27145 1.42236 1.62673 1.65396 1.72303 1.76037 22.25786 22.34659 22.50236 22.50976 22.53939 22.57259 22.59124 22.63637 22.67134 22.75985 41.49765 41.51182 41.53700 41.55143 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 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0.51331 0.24898 0.51256 0.26151 0.50305 0.24307 0.50430 0.24008 0.50135 0.24556 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.317595 -0.284712 -0.205175 -0.180844 0.146293 0.243639 0.280360 -0.332194 -0.367344 -0.201101 -0.201923 0.260883 -0.526738 -0.746363 0.258820 0.277967 0.238426 0.188797 0.242588 0.237711 0.225927 0.253873 0.255622 0.253082 0.00000 -1.32133900e+00 9.21177279e-01 1.05698854e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3585 2.3414 2.6866 4.8969 -78.4883 -75.5328 -86.0912 13.4109 -10.0182 -0.6510 1.5491 4.5046 -6.0537 13.4109 -10.0182 -0.6510 -51.8244 8.4340 8.5495 -25.6398 25.8702 -0.1888 3.6174 4.4649 1.0381 -3.8896 -1789.9136 -1357.7231 -334.1859 112.6989 -42.3670 63.4604 17.2425 16.0350 18.8190 -554.7268 -370.6716 -287.2396 28.8000 -38.2414 -22.8758 0 -687.0800326 8.683E-9 1.807E-5 1.1517186,3.3490776,-4.5007962,9.9706769,-7.4482507,-0.4839741 C01 [X(C10H10O4)] -1.321339 0.9211773 1.0569885 @ 0.000032941 0.000020713 0.000017474 -0.000039480 -0.000011617 0.000023867 0.000048109 -0.000018676 -0.000002049 -0.000003501 0.000002134 0.000031679 -0.000032908 -0.000006659 0.000008661 0.000038100 0.000007695 -0.000011532 0.000012553 -0.000027565 0.000002205 -0.000015593 0.000002244 0.000004449 -0.000000981 0.000015900 -0.000006141 0.000008560 -0.000004073 0.000004819 -0.000051675 0.000037478 0.000000942 -0.000006946 -0.000019693 -0.000061958 0.000019664 0.000004362 -0.000037994 -0.000005951 0.000019324 0.000009463 0.000000214 0.000001635 0.000000823 0.000000311 0.000002031 0.000000243 -0.000002078 0.000002522 -0.000001556 0.000003294 -0.000002017 -0.000002094 -0.000006649 -0.000001220 0.000003656 -0.000005328 0.000002381 0.000008860 -0.000003442 -0.000004225 0.000011428 0.000003858 -0.000008457 -0.000003122 0.000002649 -0.000007839 -0.000000002 0.000004277 -0.000006377 -0.000002120 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251703 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7031.inp" -scrdir="/scratch/" chk=000251703-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 000251703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000130 0.000036 0.085005 0.022622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.016308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.3525314383 160 376 160 51 51 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 24 24 24 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848099 0.000000 4.166076 6.143664 0.000000 2.352407 3.534534 4.992043 0.000000 1.429222 2.469245 3.692458 2.785236 0.000000 2.449400 1.407313 4.890355 3.364179 1.418236 0.000000 2.468997 3.763985 2.424484 3.541580 1.417742 2.468572 0.000000 3.738969 2.428990 5.126031 4.413870 2.440241 1.412330 2.836167 0.000000 3.759023 4.243418 2.901769 4.563006 2.445868 2.837095 1.421543 2.446311 0.000000 4.247692 3.729008 4.307241 4.919595 2.818592 2.453811 2.453696 1.415394 1.407057 0.000000 2.905558 4.998526 1.260933 3.920572 2.529392 3.834262 1.487788 4.323931 2.519995 3.812697 0.000000 1.440288 3.318694 4.858399 1.238179 2.455241 3.233786 3.399658 4.508606 4.639170 5.083157 3.666556 0.000000 3.095495 1.481764 6.697933 4.394690 3.141365 2.442289 4.457844 3.485009 5.092759 4.704514 5.516560 3.781108 0.000000 2.400944 4.274706 5.851271 2.475064 3.735758 4.478970 4.682273 5.840789 6.007009 6.488488 4.695080 1.508696 4.300043 0.000000 4.603053 2.622587 6.205347 5.125811 3.422201 2.155830 3.930529 1.094636 3.447138 2.195930 5.418305 5.274205 3.647793 6.546348 0.000000 4.626177 5.338200 2.562737 5.352904 3.425477 3.931729 2.160592 3.451418 1.095041 2.193049 2.694170 5.468714 6.156134 6.804081 4.373483 0.000000 5.342336 4.602294 4.980500 5.900891 3.913263 3.441313 3.447049 2.175514 2.174675 1.094727 4.692794 6.147074 5.581935 7.568893 2.528811 2.537670 0.000000 2.489808 5.060091 2.066650 3.596633 2.708323 4.123652 2.210898 4.913320 3.490459 4.662674 1.114223 3.110743 5.406714 3.868402 5.984660 3.793309 5.626617 0.000000 2.442016 2.144875 6.200302 4.122564 2.891561 2.724737 4.180460 3.963204 5.067971 4.984106 4.991777 3.248774 1.104795 3.558227 4.376819 6.075466 5.959989 4.708621 0.000000 3.856704 2.064385 7.687104 4.789293 4.076513 3.327721 5.446714 4.321566 6.093130 5.629746 6.477259 4.231860 1.100188 4.523434 4.303931 7.172167 6.464610 6.285293 1.810832 0.000000 3.805650 2.132926 6.939117 5.321619 3.588436 2.768646 4.719441 3.459651 5.139663 4.621555 5.846468 4.714630 1.106602 5.283340 3.489953 6.159671 5.378765 5.868997 1.809985 1.806680 0.000000 2.554187 4.884886 5.547903 3.244520 3.963269 4.915807 4.719239 6.261977 6.119211 6.770278 4.461326 2.160125 4.725463 1.102271 7.057035 6.822137 7.862709 3.485777 3.802765 5.074188 5.585548 0.000000 3.344449 5.058157 6.423234 2.657687 4.574955 5.294093 5.430884 6.604706 6.725883 7.224121 5.347942 2.145822 5.221654 1.099379 7.284779 7.475460 8.280474 4.506960 4.573298 5.326356 6.252845 1.807982 0.000000 2.764195 3.988226 6.644991 3.099917 4.054242 4.511458 5.206993 5.914536 6.464852 6.758422 5.432916 2.146762 3.748163 1.105113 6.482731 7.356162 7.828310 4.674685 3.045510 3.763520 4.761844 1.780217 1.794678 0.000000 C10H10O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s3s7;s1s4;s2;s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8096821 0.6401820 0.4134175 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= 5460 NPrTT= 28290 LenC2= 5111 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.38D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.799640853833 -686.575772376452 0.223868477381 -686.986151348491 -0.410378972039 -687.035777325465 -0.049625976974 -687.070009359116 -0.034232033651 -687.078623966125 -0.008614607008 -687.079810222089 -0.001186255965 -687.079866731015 -0.000056508926 -687.079876475843 -0.000009744829 -687.079878246148 -0.000001770305 -687.080011204257 -0.000132958108 -687.080011328821 -0.000000124565 -687.080011309738 0.000000019083 -687.080011388793 -0.000000079054 -687.080011402485 -0.000000013692 -687.080011402918 -0.000000000433 -687.080011402983 -0.000000000065 -687.080011402978 0.000000000005 -687.080011403 18 6.839076404517e+02 -3.355271119176e+03 1.109930935882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.03D+02 7.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.14D+02 2.23D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.82D-01 6.55D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.30D-04 1.62D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 4.13D-08 2.29D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 3.04D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 9.42D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.047 3.142 138.041 -6.737 9.846 75.958 278.047 28.444 267.175 -12.503 34.124 146.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.700S Thu Feb 8 19:15:05 2018 -18.82974 -18.79659 -18.78468 -18.76769 -10.05347 -9.99177 -9.99105 -9.98426 -9.95599 -9.93832 -9.93204 -9.92937 -9.92733 -9.92630 -1.03106 -0.97443 -0.95901 -0.95643 -0.80169 -0.72486 -0.71219 -0.68902 -0.64255 -0.61190 -0.58655 -0.53452 -0.52474 -0.47373 -0.46803 -0.45693 -0.44161 -0.42997 -0.42373 -0.41797 -0.41445 -0.39741 -0.38058 -0.37727 -0.37182 -0.35952 -0.35661 -0.34646 -0.33768 -0.33255 -0.30613 -0.28760 -0.25589 -0.25192 -0.24329 -0.22483 -0.21010 -0.11106 -0.06750 -0.05739 -0.01806 0.01847 0.05083 0.08113 0.08355 0.10088 0.11089 0.11649 0.12594 0.13083 0.13670 0.14260 0.15055 0.15405 0.15963 0.17104 0.17246 0.18193 0.20653 0.21100 0.21591 0.22830 0.23395 0.24436 0.25543 0.26546 0.26768 0.28139 0.29390 0.29759 0.29856 0.32478 0.34096 0.34740 0.34972 0.35456 0.36891 0.37520 0.38502 0.39394 0.40352 0.40977 0.43007 0.43703 0.45034 0.46527 0.47622 0.49039 0.53005 0.53879 0.55863 0.58433 0.59397 0.61170 0.62746 0.65354 0.66740 0.68687 0.69353 0.70624 0.73312 0.73782 0.80602 0.81387 0.82867 0.84779 0.85916 0.88579 0.89483 0.91366 0.93365 0.94059 0.95830 0.97685 1.00209 1.02436 1.04498 1.06348 1.10005 1.10442 1.12184 1.13667 1.16026 1.17858 1.20873 1.23711 1.27146 1.42236 1.62674 1.65395 1.72304 1.76038 22.25786 22.34660 22.50235 22.50976 22.53939 22.57259 22.59124 22.63638 22.67135 22.75986 41.49766 41.51182 41.53701 41.55143 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.317645 -0.284714 -0.205176 -0.180909 0.146301 0.243692 0.280355 -0.332225 -0.367342 -0.201102 -0.201870 0.261012 -0.526763 -0.746368 0.258813 0.277968 0.238415 0.188742 0.242608 0.237710 0.225928 0.253872 0.255621 0.253079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.317645 -0.284714 -0.205176 -0.180909 0.146301 0.243692 0.280355 -0.073412 -0.089374 0.037313 -0.013129 0.261012 0.179483 0.016204 0.00000 1.27885778e+00 9.76449243e-01 -1.05951003e+00 1.50047492e+02 3.14161079e+00 1.38040529e+02 -6.73734250e+00 9.84603428e+00 7.59580691e+01 -9.6929 -6.6724 -1.6557 0.0009 0.0010 0.0010 22.9161 51.8097 65.2468 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 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