Gaussian 09 GINC-KIMIK2033 CBGUSER 000284212 EM64L-G09RevD.01 30-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 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12330.inp" -scrdir="/scratch/" chk=000284212.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 000284212 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 16 16 16 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 15.9949146 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 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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 6 7 6 10 7 11 10 11 8 14 9 15 9 16 17 12 13 18 19 20 21 22 23 1.4452 1.4453 1.4437 1.3902 1.4437 1.3903 1.205 1.205 1.518 1.1056 1.518 1.1056 1.3369 1.0772 1.0772 1.4858 1.4858 1.1029 1.1031 1.1013 1.1031 1.1028 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 1 2 2 8 1 1 1 3 3 9 6 6 9 7 7 8 2 2 4 3 3 5 10 10 10 18 18 19 11 11 11 21 21 22 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 2 8 14 8 14 14 3 9 15 9 15 15 9 16 16 8 17 17 4 12 12 5 13 13 18 19 20 19 20 20 21 22 23 22 23 23 109.268 118.8752 118.8787 106.6838 105.2487 106.4162 106.1332 111.6877 119.8224 106.684 105.246 106.4104 106.1388 111.6933 119.8191 109.6351 120.809 129.5391 109.6364 120.8084 129.5385 121.3915 108.4055 130.1805 121.3906 108.4003 130.1864 110.4296 112.3624 111.0349 107.343 107.265 108.1964 112.3601 110.4401 111.0282 107.3834 108.1611 107.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 10 10 10 6 6 11 11 11 7 7 1 1 2 2 14 14 1 1 3 3 15 15 6 6 16 16 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 7 7 7 6 6 6 10 10 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 2 8 14 3 9 15 1 8 14 4 12 1 9 15 5 13 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7 17 18 19 20 18 19 20 21 22 23 21 22 23 102.8154 -9.6651 -137.8122 -102.8217 9.664 137.8023 96.3929 -151.7361 -19.5007 8.683 -172.8751 -96.3929 151.7366 19.4967 -8.6497 172.9168 5.9232 -175.4267 -106.9455 71.7047 125.5206 -55.8292 -5.9201 175.4305 106.95 -71.6995 -125.5056 55.845 -0.0017 178.4942 -178.4983 -0.0025 113.822 -5.9935 -127.3249 -67.919 172.2656 50.9342 4.8778 -114.9947 126.1574 -173.3717 66.7558 -52.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 4851 NPrTT= 25056 LenC2= 4498 LenP2D= 15336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.75D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00415 0.00700 0.00954 0.01104 0.01113 0.01411 0.01819 0.01824 0.01929 0.04242 0.04844 0.05307 0.05968 0.06858 0.07471 0.07537 0.07667 0.08411 0.08538 0.09467 0.09531 0.14067 0.14633 0.15614 0.15835 0.16000 0.16008 0.16069 0.16290 0.16604 0.16727 0.19425 0.21007 0.22437 0.24996 0.25002 0.25035 0.25461 0.27310 0.28068 0.28408 0.31194 0.33070 0.33078 0.33351 0.33380 0.33409 0.33451 0.33544 0.33646 0.33917 0.34308 0.36337 0.36408 0.37746 0.38368 0.39085 0.47143 0.47447 0.56905 0.94062 1.02335 RFO step: Lambda=-1.86554253D-08. 1 2 3 0.00163424 0.00000106 0.00000000 0.00000065 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.76794 2.76793 2.81098 2.68056 2.81113 2.68053 2.35685 2.35690 2.85357 2.08557 2.85354 2.08557 2.55905 2.06026 2.06025 2.85394 2.85393 2.08780 2.08293 2.07781 2.08262 2.08801 2.07793 1.89834 2.03776 2.03759 1.93040 1.83676 1.87274 1.88580 1.88550 2.05158 1.93032 1.83679 1.87278 1.88591 1.88541 2.05156 1.91787 2.13524 2.22924 1.91786 2.13522 2.22927 2.15272 1.91368 2.21678 2.15268 1.91402 2.21648 1.90695 1.93014 1.91711 1.87330 1.90623 1.92938 1.93101 1.90607 1.91715 1.87389 1.93021 1.90474 1.86300 -0.16950 -2.36751 -1.86310 0.16950 2.36752 1.72571 -2.55561 -0.31912 0.11176 -3.02766 -1.72530 2.55598 0.31950 -0.11291 3.02541 0.10466 -3.07773 -1.95812 1.14268 2.18722 -0.99516 -0.10466 3.07774 1.95810 -1.14270 -2.18728 0.99511 0.00000 3.09801 -3.09802 -0.00001 1.26619 -0.79204 -2.92630 -1.87313 2.35182 0.21756 0.76854 -1.29039 2.90444 -2.37647 1.84778 -0.24057 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00006 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00014 0.00003 0.00009 0.00010 -0.00001 -0.00007 -0.00011 0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00005 0.00005 -0.00009 0.00000 0.00016 -0.00015 -0.00001 0.00006 -0.00003 -0.00001 -0.00014 0.00014 -0.00056 -0.00042 -0.00052 0.00056 0.00048 0.00051 -0.00102 -0.00106 -0.00103 0.00057 0.00043 0.00076 0.00077 0.00075 -0.00035 -0.00041 0.00020 0.00020 0.00020 0.00020 0.00022 0.00022 -0.00037 -0.00024 -0.00031 -0.00018 -0.00031 -0.00018 0.00011 -0.00003 0.00011 -0.00003 0.00168 0.00162 0.00184 0.00153 0.00148 0.00170 -0.00102 -0.00104 -0.00123 -0.00107 -0.00109 -0.00128 -0.00007 -0.00006 0.00016 -0.00001 0.00012 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00008 -0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00005 0.00006 -0.00003 0.00001 0.00005 -0.00011 -0.00005 0.00013 -0.00003 -0.00004 0.00006 -0.00001 -0.00003 0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00004 -0.00003 -0.00015 0.00001 0.00007 -0.00002 0.00000 0.00008 0.00001 -0.00011 0.00004 -0.00004 0.00006 0.00004 -0.00025 -0.00022 -0.00029 0.00016 0.00003 0.00021 -0.00021 -0.00019 -0.00019 -0.00001 0.00012 -0.00006 0.00000 -0.00005 0.00010 0.00009 0.00036 0.00011 0.00033 0.00008 0.00039 0.00015 0.00021 0.00004 0.00012 -0.00005 0.00005 -0.00012 -0.00036 -0.00017 -0.00009 0.00010 0.00105 0.00116 0.00101 0.00119 0.00130 0.00114 -0.00040 -0.00029 -0.00030 -0.00041 -0.00030 -0.00031 -0.00006 -0.00003 0.00016 -0.00005 0.00009 -0.00004 0.00005 0.00004 0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00008 -0.00003 0.00009 0.00002 -0.00004 -0.00019 -0.00002 0.00014 0.00006 0.00001 -0.00002 -0.00022 -0.00001 0.00018 -0.00005 -0.00006 0.00010 -0.00003 -0.00007 0.00010 -0.00006 0.00006 0.00000 -0.00003 0.00001 0.00002 -0.00010 0.00006 -0.00002 -0.00002 0.00016 -0.00007 -0.00001 -0.00004 0.00001 -0.00005 -0.00008 0.00018 -0.00081 -0.00065 -0.00081 0.00073 0.00051 0.00072 -0.00122 -0.00125 -0.00122 0.00055 0.00054 0.00069 0.00078 0.00070 -0.00025 -0.00031 0.00056 0.00031 0.00053 0.00028 0.00061 0.00037 -0.00016 -0.00021 -0.00019 -0.00023 -0.00025 -0.00030 -0.00025 -0.00020 0.00002 0.00007 0.00273 0.00278 0.00285 0.00272 0.00277 0.00284 -0.00142 -0.00133 -0.00152 -0.00149 -0.00139 -0.00159 2.76788 2.76789 2.81114 2.68051 2.81122 2.68049 2.35690 2.35695 2.85361 2.08553 2.85360 2.08554 2.55903 2.06025 2.06025 2.85395 2.85394 2.08778 2.08294 2.07782 2.08264 2.08799 2.07793 1.89828 2.03768 2.03756 1.93050 1.83678 1.87270 1.88561 1.88547 2.05172 1.93039 1.83679 1.87276 1.88569 1.88540 2.05174 1.91783 2.13517 2.22934 1.91783 2.13515 2.22937 2.15267 1.91374 2.21677 2.15265 1.91403 2.21650 1.90686 1.93020 1.91709 1.87328 1.90639 1.92930 1.93100 1.90603 1.91716 1.87384 1.93013 1.90492 1.86219 -0.17014 -2.36832 -1.86237 0.17001 2.36824 1.72449 -2.55686 -0.32034 0.11232 -3.02712 -1.72460 2.55675 0.32020 -0.11316 3.02510 0.10522 -3.07742 -1.95759 1.14296 2.18783 -0.99480 -0.10481 3.07753 1.95791 -1.14293 -2.18753 0.99481 -0.00025 3.09780 -3.09800 0.00006 1.26892 -0.78926 -2.92345 -1.87042 2.35459 0.22040 0.76712 -1.29172 2.90291 -2.37796 1.84639 -0.24216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.007797 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.551938e-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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 6 7 6 10 7 11 10 11 8 14 9 15 9 16 17 12 13 18 19 20 21 22 23 1.4647 1.4647 1.4875 1.4185 1.4876 1.4185 1.2472 1.2472 1.51 1.1036 1.51 1.1036 1.3542 1.0902 1.0902 1.5102 1.5102 1.1048 1.1022 1.0995 1.1021 1.1049 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 1 1 1 2 2 8 1 1 1 3 3 9 6 6 9 7 7 8 2 2 4 3 3 5 10 10 10 18 18 19 11 11 11 21 21 22 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 2 8 14 8 14 14 3 9 15 9 15 15 9 16 16 8 17 17 4 12 12 5 13 13 18 19 20 19 20 20 21 22 23 22 23 23 108.7669 116.7551 116.7453 110.6039 105.2388 107.3001 108.0483 108.031 117.547 110.5994 105.2402 107.3025 108.0547 108.0261 117.5458 109.8861 122.34 127.726 109.8853 122.339 127.7278 123.342 109.6459 127.012 123.3396 109.6654 126.9948 109.2604 110.5889 109.8423 107.3322 109.219 110.5452 110.6385 109.2098 109.8445 107.3658 110.5929 109.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 7 6 6 6 10 10 10 6 6 11 11 11 7 7 1 1 2 2 14 14 1 1 3 3 15 15 6 6 16 16 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 6 6 6 7 7 7 6 6 6 10 10 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 2 8 14 3 9 15 1 8 14 4 12 1 9 15 5 13 9 16 9 16 9 16 8 17 8 17 8 17 7 17 7 17 18 19 20 18 19 20 21 22 23 21 22 106.742 -9.7114 -135.6482 -106.7479 9.7116 135.6491 98.8761 -146.4256 -18.2844 6.4036 -173.4722 -98.8522 146.4466 18.3058 -6.4694 173.3434 5.9964 -176.3408 -112.1921 65.4708 125.3185 -57.0186 -5.9964 176.3413 112.1907 -65.4716 -125.3219 57.0157 0.0 177.5027 -177.5034 -0.0007 72.5474 -45.3808 -167.6644 -107.3227 134.7491 12.4655 44.0339 -73.934 166.4121 -136.1619 105.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317537 0.000000 2.317537 3.388245 0.000000 3.454946 2.264946 5.232181 0.000000 3.454771 5.232012 2.264963 6.565291 0.000000 1.445190 1.443741 3.173434 2.730740 4.788640 0.000000 1.445268 3.173427 1.443661 4.788818 2.730748 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0.01444 -0.04921 0.06976 0.10710 -0.00269 0.00656 -0.06584 0.07393 -0.04455 0.00286 -0.01183 -0.09310 0.08752 0.01081 -0.00068 -0.00993 -0.01423 -0.00522 -0.00697 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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0.41086 1.13239 0.85924 0.95518 0.87111 1.15200 1.09692 1.18980 0.30770 0.29160 0.37925 1.13239 0.85924 0.95520 0.87107 1.15438 1.09439 1.18993 0.31119 0.28809 0.37936 1.13245 0.85923 0.97513 0.83204 1.13485 1.19032 1.08739 0.36124 0.40362 0.23094 1.13245 0.85923 0.97513 0.83202 1.13214 1.19316 1.08727 0.36077 0.40452 0.23044 1.17453 0.81399 0.76805 0.55881 0.82975 0.80756 0.86672 0.06313 0.05712 0.13520 1.17453 0.81399 0.76804 0.55881 0.82854 0.80798 0.86751 0.06364 0.05636 0.13558 1.17442 0.81409 0.76399 0.47528 0.93772 0.86042 0.81069 0.05031 0.14640 0.19600 1.17442 0.81409 0.76399 0.47527 0.93854 0.85970 0.81059 0.05205 0.14493 0.19570 1.17460 0.81402 0.81766 0.17975 0.77032 0.81245 0.88545 0.08947 0.08410 0.04643 1.17460 0.81402 0.81766 0.17975 0.76951 0.81308 0.88561 0.09025 0.08327 0.04642 1.17413 0.81435 0.72745 0.71112 0.94840 0.91328 0.90076 0.21880 0.19088 0.17816 1.17413 0.81435 0.72746 0.71111 0.94841 0.91322 0.90082 0.21912 0.19065 0.17817 0.50624 0.21536 0.50624 0.21538 0.51579 0.21817 0.51579 0.21818 0.50220 0.24624 0.50437 0.23308 0.50392 0.25017 0.50436 0.23291 0.50225 0.24644 0.50388 0.25000 0.0153 1.0028 -4.0999 4.2208 -78.9105 -62.3067 -79.1726 0.0821 0.0168 5.5547 -5.4472 11.1566 -5.7094 0.0821 0.0168 5.5547 0.0431 -9.9813 -1.3431 -0.0764 -1.5988 -54.1864 -0.2132 -2.6197 -9.8572 0.2352 -2463.3091 -805.0182 -374.2426 5.5490 -1.1709 3.2331 -98.0256 -1.6580 -67.9016 -474.3711 -475.7162 -203.3275 39.9849 -1.2166 1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427258 0.000000 2.427250 3.699713 0.000000 3.577914 2.347841 5.588864 0.000000 3.577787 5.588893 2.347826 6.952766 0.000000 1.464731 1.487509 3.320192 2.791472 4.934473 0.000000 1.464724 3.320134 1.487586 4.934579 2.791315 2.381450 0.000000 2.363976 2.425850 3.300846 4.112288 5.130753 1.510044 2.346290 0.000000 2.363979 3.300734 2.425997 5.130920 4.112097 2.346316 1.510027 1.354188 0.000000 3.316275 1.418491 4.896167 1.247192 6.544153 2.474787 4.501139 3.663940 4.632774 0.000000 3.315913 4.895950 1.418477 6.543703 1.247220 4.500916 2.474710 4.632768 3.664064 5.935404 0.000000 4.491543 2.394455 5.564326 2.470635 7.315579 3.778864 5.524415 4.774282 5.659340 1.510237 6.538597 0.000000 4.490420 5.563356 2.394727 7.313585 2.470474 5.523707 3.778930 5.659717 4.775227 6.537268 1.510234 6.817355 0.000000 2.079634 2.108787 4.298702 2.300542 5.626728 1.103634 3.201553 2.244929 3.189931 2.504177 5.364670 3.989374 6.462531 0.000000 2.079661 4.298680 2.108793 5.626922 2.300190 3.201583 1.103636 3.189918 2.244901 5.365001 2.504016 6.463563 3.989368 3.792659 0.000000 3.403773 2.879338 4.270586 4.417689 6.181087 2.286967 3.410629 1.090240 2.197547 3.980346 5.639271 4.997785 6.581688 2.757485 4.218971 0.000000 3.403768 4.270466 2.879484 6.181259 4.417455 3.410660 2.286940 2.197564 1.090240 5.639226 3.980625 6.581061 4.999530 4.218995 2.757424 2.688420 0.000000 4.465559 2.750752 5.230868 3.096966 6.840764 4.094573 5.432122 5.139049 5.801352 2.145275 6.029797 1.104815 6.138548 4.454160 6.335057 5.538949 6.713027 0.000000 4.889649 2.559766 5.659725 3.243244 7.642323 4.023378 5.708658 4.698305 5.603613 2.160212 6.748618 1.102237 6.939886 4.386136 6.734868 4.749116 6.408539 1.777953 0.000000 5.350779 3.335449 6.606236 2.643722 8.252341 4.605643 6.491774 5.667899 6.635315 2.148740 7.535421 1.099532 7.817476 4.601492 7.382984 5.816923 7.580613 1.797039 1.809572 0.000000 4.877770 5.640062 2.551985 7.622005 3.249039 5.694440 4.017832 5.593666 4.693568 6.727069 2.160711 6.916228 1.102075 6.720863 4.385982 6.398425 4.749436 6.299451 6.862401 7.962728 0.000000 4.470034 5.244161 2.762129 6.846674 3.088098 5.442108 4.101923 5.815767 5.152651 6.039963 2.144706 6.152520 1.104925 6.342226 4.455726 6.729689 5.554192 5.360915 6.341693 7.099297 1.778295 0.000000 5.354380 6.609880 3.333685 8.259339 2.645534 6.494104 4.604824 6.633496 5.663874 7.541995 2.148812 7.826379 1.099595 7.386434 4.600500 7.577870 5.809655 7.097593 7.992805 8.797210 1.810014 1.796229 0.000000 1.3196811 0.4120814 0.3621689 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= 148 148 148 148 148 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 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 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 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 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= 4851 NPrTT= 25056 LenC2= 4439 LenP2D= 15024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -685.806942518028 -685.727927508379 0.079015009650 -685.990548128318 -0.262620619939 -686.001857578880 -0.011309450563 -686.106532303430 -0.104674724550 -686.113155733141 -0.006623429711 -686.113375177993 -0.000219444852 -686.113389217224 -0.000014039231 -686.113390940435 -0.000001723211 -686.113454638552 -0.000063698117 -686.113454920859 -0.000000282307 -686.113454789241 0.000000131618 -686.113454960841 -0.000000171600 -686.113454961035 -0.000000000194 -686.113454961119 -0.000000000084 -686.113454961112 0.000000000006 -686.113454961 16 6.839317021070e+02 -3.243380546608e+03 1.055960159218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.02096802e-03 3.94538022e-01 -1.61303596e+00 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000006348 0.000663619 0.020794045 0.003255471 0.003443026 -0.022001949 -0.003149062 0.003474686 -0.021999204 -0.037417557 -0.002723962 0.058244880 0.037256251 -0.003125342 0.058347871 0.005812784 0.005458704 0.003211579 -0.005766547 0.005555678 0.003222952 -0.014985419 -0.002375906 0.010539159 0.014926852 -0.002532713 0.010563392 0.023198355 0.001703547 -0.042610751 -0.023166119 0.001928402 -0.042671827 -0.004279759 -0.014560923 -0.015575093 0.003979554 -0.014707604 -0.015554504 -0.002450526 0.001931363 -0.004701046 0.002487756 0.001902990 -0.004691759 -0.003973306 0.006490056 -0.005882544 0.004056827 0.006448497 -0.005871678 -0.000964422 -0.001153088 0.002395833 -0.000028063 0.002170346 0.003791429 -0.002375967 -0.000533834 0.002145387 0.000103822 0.002189646 0.003806825 0.001045300 -0.001136541 0.002392981 0.002440123 -0.000510647 0.002104021 0.058347871 0.016091873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.129698449445 -686.129702748572 -0.000004299127 -686.129702728227 0.000000020345 -686.129702763872 -0.000000035645 -686.129702769002 -0.000000005130 -686.129702770535 -0.000000001532 -686.129702770604 -0.000000000070 -686.129702770608 -0.000000000004 -686.129702771 8 6.831306335865e+02 -3.196193681621e+03 1.032849938910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.811572 -18.811542 -18.794464 -18.772724 -18.772676 -10.040884 -10.040872 -10.020569 -10.020551 -9.937905 -9.937376 -9.914606 -9.914597 -1.024617 -1.014546 -0.979736 -0.941989 -0.927415 -0.751058 -0.718895 -0.696652 -0.667045 -0.590202 -0.547336 -0.531443 -0.520056 -0.492717 -0.451369 -0.447665 -0.433108 -0.426052 -0.418223 -0.410485 -0.397450 -0.386888 -0.373396 -0.372368 -0.358725 -0.349089 -0.340396 -0.336095 -0.313848 -0.313352 -0.281564 -0.272668 -0.268822 -0.246868 -0.240417 -0.232153 -0.070161 -0.057612 -0.053895 0.056289 0.070956 0.072828 0.098438 0.099462 0.109252 0.110658 0.113663 0.122893 0.128762 0.129791 0.141373 0.150458 0.160746 0.164070 0.169575 0.170493 0.190636 0.193875 0.234650 0.236240 0.242587 0.244160 0.248035 0.258922 0.264201 0.280928 0.284722 0.291594 0.299643 0.310067 0.335465 0.347180 0.356376 0.368966 0.371676 0.386668 0.390694 0.417010 0.422406 0.428867 0.449439 0.486959 0.492810 0.515393 0.585093 0.586887 0.618325 0.634660 0.639182 0.642392 0.673536 0.702599 0.732043 0.772497 0.781441 0.797204 0.820484 0.821807 0.834654 0.863474 0.886743 0.901399 0.908304 0.911992 0.959069 1.012638 1.040747 1.048164 1.051130 1.054070 1.083031 1.086068 1.134782 1.150813 1.189665 1.223285 1.250328 1.305793 1.356514 1.594430 1.627022 1.628914 1.728675 1.815387 22.332980 22.360241 22.373812 22.491077 22.507318 22.598641 22.599125 22.678003 41.470054 41.503718 41.504982 41.518140 41.521946 29.115417 29.115472 29.116491 29.117147 29.117149 15.958261 15.958277 15.959528 15.960733 15.953667 15.955619 15.954802 15.954819 2.383401 2.489776 2.522162 2.809560 2.857567 1.809085 1.670627 1.534996 1.674787 1.862322 1.533663 1.951109 1.553715 1.216272 1.503924 1.695700 1.779974 1.416904 1.565372 1.710477 1.615308 1.652733 1.414656 1.275858 1.479309 1.675309 1.582701 2.143853 2.249850 2.177729 2.200923 2.463551 1.607544 2.407288 2.425267 2.414660 1.679277 2.251700 2.256343 2.573529 2.081803 1.918701 1.548531 1.700367 1.607403 1.400847 2.196142 1.631999 1.594982 1.057373 1.550170 1.387875 1.379173 1.307108 1.158136 1.425076 2.233646 2.000353 1.289497 1.206483 1.274569 1.474733 1.237085 1.325558 1.356020 1.853378 1.440629 1.746948 1.956097 1.527751 1.533476 2.558708 1.733562 2.329143 2.409834 1.566154 1.513199 1.609802 2.189241 2.400754 1.455473 3.325517 3.235420 2.012116 2.180135 2.309162 2.849009 2.559419 2.866569 2.779596 2.536773 2.351947 2.590146 2.527151 2.646446 2.779692 2.796354 2.769895 2.780654 2.913141 2.966800 2.803123 2.889827 2.770777 2.846578 2.973282 2.851590 2.642269 2.652437 2.738986 2.751369 2.648093 2.614771 2.850896 2.763008 2.728828 2.877055 3.354204 2.969557 5.090478 5.140423 5.315895 5.203510 4.980140 57.403103 57.405387 57.403950 57.379487 57.410223 57.387247 57.387482 57.392572 105.851119 105.848608 105.844705 105.844206 105.848323 6.831306335865D+02 PT1850.200S 2018-03-30T04:24:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C H H H H H H H H H H -0.212696 -0.235187 -0.235229 -0.207202 -0.207128 -0.074860 -0.074987 -0.229306 -0.229264 0.325761 0.325830 -0.777315 -0.777424 0.278401 0.278379 0.266034 0.266030 0.251552 0.262547 0.245911 0.262724 0.251312 0.246117 0.00000 -10.04088 -10.04087 -10.02057 -10.02055 -9.93791 -9.93738 -9.91461 -9.91460 -1.02462 -1.01455 -0.97974 -0.94199 -0.92741 -0.75106 -0.71890 -0.69665 -0.66705 -0.59020 -0.54734 -0.53144 -0.52006 -0.49272 -0.45137 -0.44766 -0.43311 -0.42605 -0.41822 -0.41048 -0.39745 -0.38689 -0.37340 -0.37237 -0.35872 -0.34909 -0.34040 -0.33609 -0.31385 -0.31335 -0.28156 -0.27267 -0.26882 -0.24687 -0.24042 -0.23215 -0.07016 -0.05761 -0.05390 0.05629 0.07096 0.07283 0.09844 0.09946 0.10925 0.11066 0.11366 0.12289 0.12876 0.12979 0.14137 0.15046 0.16075 0.16407 0.16957 0.17049 0.19064 0.19387 0.23465 0.23624 0.24259 0.24416 0.24804 0.25892 0.26420 0.28093 0.28472 0.29159 0.29964 0.31007 0.33546 0.34718 0.35638 0.36897 0.37168 0.38667 0.39069 0.41701 0.42241 0.42887 0.44944 0.48696 0.49281 0.51539 0.58509 0.58689 0.61832 0.63466 0.63918 0.64239 0.67354 0.70260 0.73204 0.77250 0.78144 0.79720 0.82048 0.82181 0.83465 0.86347 0.88674 0.90140 0.90830 0.91199 0.95907 1.01264 1.04075 1.04816 1.05113 1.05407 1.08303 1.08607 1.13478 1.15081 1.18966 1.22328 1.25033 1.30579 1.35651 1.59443 1.62702 1.62891 1.72867 1.81539 22.33298 22.36024 22.37381 22.49108 22.50732 22.59864 22.59912 22.67800 41.47005 41.50372 41.50498 41.51814 41.52195 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 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 -18.81157 -18.81154 -18.79446 -18.77272 -18.77268 -10.04088 -10.04087 -10.02057 -10.02055 -9.93791 -9.93738 -9.91461 -9.91460 -1.02462 -1.01455 -0.97974 -0.94199 -0.92741 -0.75106 -0.71890 -0.69665 -0.66705 -0.59020 -0.54734 -0.53144 -0.52006 -0.49272 -0.45137 -0.44766 -0.43311 -0.42605 -0.41822 -0.41048 -0.39745 -0.38689 -0.37340 -0.37237 -0.35872 -0.34909 -0.34040 -0.33609 -0.31385 -0.31335 -0.28156 -0.27267 -0.26882 -0.24687 -0.24042 -0.23215 -0.07016 -0.05761 -0.05390 0.05629 0.07096 0.07283 0.09844 0.09946 0.10925 0.11066 0.11366 0.12289 0.12876 0.12979 0.14137 0.15046 0.16075 0.16407 0.16957 0.17049 0.19064 0.19387 0.23465 0.23624 0.24259 0.24416 0.24804 0.25892 0.26420 0.28093 0.28472 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0.22060 0.50585 0.22058 0.50985 0.22862 0.50985 0.22861 0.50126 0.24282 0.50347 0.24647 0.50493 0.24904 0.50357 0.24624 0.50120 0.24290 0.50490 0.24909 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 O O O C C C C C C C C H H H H H H H H H H -0.219703 -0.248721 -0.248819 -0.237388 -0.237372 -0.035478 -0.035748 -0.225190 -0.225133 0.320992 0.321133 -0.751397 -0.751466 0.273538 0.273564 0.261527 0.261547 0.255916 0.250062 0.246029 0.250190 0.255901 0.246017 0.00000 2.67136917e-03 4.37761031e-01 -1.65439002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0068 1.1127 -4.2050 4.3498 -77.8492 -62.6814 -80.2467 0.0487 0.0356 4.7237 -4.2568 10.9111 -6.6543 0.0487 0.0356 4.7237 -0.3295 -5.4812 0.6513 0.0631 -12.0918 -61.8432 -0.3116 -0.6405 -9.4793 0.2702 -2924.0738 -745.2907 -366.5559 6.4479 -1.0361 4.1602 -82.0417 -1.7921 -57.3090 -523.7920 -565.4681 -190.7522 39.2354 -1.2801 2.0144 0 -686.1297028 7.599E-9 1.511E-5 -3.1647908,8.1120987,-4.9473079,0.0362402,0.0264698,3.5119828 C01 [X(C8H10O5)] 0.0026714 0.437761 -1.65439 @ -0.000005446 0.000015218 0.000009246 -0.000017336 0.000010597 -0.000031561 -0.000001129 0.000006694 -0.000018022 -0.000003576 0.000004815 0.000027717 0.000008121 0.000009734 0.000022799 0.000024555 -0.000010238 0.000035175 -0.000009031 -0.000006673 0.000037489 0.000020677 0.000015192 -0.000003644 -0.000023089 0.000006006 -0.000020143 0.000009946 -0.000023478 -0.000023359 -0.000001497 -0.000017685 -0.000022961 -0.000008580 -0.000027601 0.000014767 0.000009862 -0.000026957 0.000019571 0.000000567 -0.000008365 -0.000002386 -0.000000822 -0.000011089 -0.000001648 -0.000008653 -0.000005245 0.000010151 0.000008140 -0.000005115 0.000008586 0.000008901 0.000014618 -0.000006354 0.000005107 0.000001135 -0.000011631 -0.000004843 0.000019948 -0.000009683 -0.000000206 0.000005328 -0.000011113 -0.000012252 0.000017379 -0.000014849 0.000000584 0.000015781 -0.000008146 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000284212 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13166.inp" -scrdir="/scratch/" chk=000284212-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 000284212 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 16 16 16 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 15.9949146 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 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| 0.000088 0.000028 0.030530 0.011102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.0834100617 150 352 150 49 49 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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427258 0.000000 2.427250 3.699713 0.000000 3.577914 2.347841 5.588865 0.000000 3.577787 5.588893 2.347825 6.952767 0.000000 1.464731 1.487509 3.320192 2.791473 4.934473 0.000000 1.464725 3.320133 1.487586 4.934579 2.791315 2.381450 0.000000 2.363976 2.425850 3.300846 4.112289 5.130753 1.510044 2.346290 0.000000 2.363979 3.300734 2.425997 5.130920 4.112097 2.346316 1.510027 1.354188 0.000000 3.316275 1.418492 4.896168 1.247191 6.544153 2.474787 4.501139 3.663940 4.632774 0.000000 3.315913 4.895949 1.418477 6.543703 1.247220 4.500916 2.474710 4.632768 3.664065 5.935404 0.000000 4.491543 2.394455 5.564326 2.470635 7.315579 3.778864 5.524415 4.774282 5.659340 1.510238 6.538596 0.000000 4.490420 5.563356 2.394728 7.313585 2.470475 5.523707 3.778930 5.659717 4.775228 6.537268 1.510235 6.817354 0.000000 2.079635 2.108787 4.298703 2.300542 5.626728 1.103635 3.201554 2.244930 3.189932 2.504177 5.364670 3.989373 6.462532 0.000000 2.079660 4.298680 2.108793 5.626922 2.300190 3.201583 1.103636 3.189918 2.244902 5.365001 2.504016 6.463563 3.989369 3.792660 0.000000 3.403774 2.879338 4.270587 4.417690 6.181088 2.286968 3.410629 1.090241 2.197547 3.980347 5.639272 4.997785 6.581689 2.757486 4.218972 0.000000 3.403768 4.270465 2.879484 6.181259 4.417455 3.410660 2.286939 2.197563 1.090239 5.639226 3.980625 6.581060 4.999530 4.218995 2.757424 2.688420 0.000000 4.465559 2.750752 5.230868 3.096966 6.840765 4.094572 5.432122 5.139049 5.801352 2.145274 6.029796 1.104815 6.138548 4.454160 6.335057 5.538950 6.713026 0.000000 4.889649 2.559766 5.659725 3.243244 7.642323 4.023377 5.708657 4.698305 5.603613 2.160212 6.748617 1.102237 6.939886 4.386136 6.734867 4.749116 6.408538 1.777952 0.000000 5.350779 3.335449 6.606236 2.643722 8.252341 4.605643 6.491774 5.667899 6.635314 2.148739 7.535421 1.099532 7.817477 4.601492 7.382983 5.816923 7.580612 1.797039 1.809572 0.000000 4.877769 5.640062 2.551985 7.622005 3.249039 5.694439 4.017832 5.593666 4.693568 6.727069 2.160711 6.916228 1.102075 6.720863 4.385981 6.398425 4.749435 6.299451 6.862401 7.962728 0.000000 4.470033 5.244161 2.762129 6.846674 3.088098 5.442108 4.101923 5.815767 5.152651 6.039963 2.144706 6.152519 1.104925 6.342226 4.455726 6.729689 5.554192 5.360916 6.341693 7.099297 1.778294 0.000000 5.354381 6.609880 3.333685 8.259339 2.645534 6.494104 4.604825 6.633496 5.663875 7.541995 2.148813 7.826378 1.099596 7.386435 4.600501 7.577871 5.809655 7.097593 7.992805 8.797210 1.810014 1.796229 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,9.1,10.1/rA:23OOOO1O1CCC3C3C3C3CCHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7s8;s2s4;s3s5;s10;s11;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3196811 0.4120814 0.3621689 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= 4851 NPrTT= 25056 LenC2= 4439 LenP2D= 15024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -685.819504539146 -685.653117229696 0.166387309450 -685.981695198900 -0.328577969204 -685.978426819258 0.003268379643 -686.092576398359 -0.114149579101 -686.129122203802 -0.036545805443 -686.129589993184 -0.000467789383 -686.129694845071 -0.000104851886 -686.129699862115 -0.000005017045 -686.129670301840 0.000029560276 -686.129668896213 0.000001405627 -686.129671092769 -0.000002196556 -686.129671215571 -0.000000122802 -686.129671239594 -0.000000024022 -686.129671240941 -0.000000001347 -686.129671241199 -0.000000000259 -686.129671241255 -0.000000000055 -686.129671241257 -0.000000000003 -686.129671241 18 6.831308156040e+02 -3.196193985761e+03 1.032850088855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 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= 6.87D-15 1.39D-09 XBig12= 1.98D+02 6.65D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 7.67D+01 1.96D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 3.14D-01 6.09D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 9.87D-05 1.32D-03. 49 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 8.04D-09 1.30D-05. 3 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 7.60D-13 9.28D-08. 1 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 2.42D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.422 -0.005 94.912 -0.010 -0.704 81.958 224.256 0.007 136.858 -0.006 -6.978 162.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.600S 2018-03-30T04:28:08.000+02:00 -18.81157 -18.81154 -18.79448 -18.77271 -18.77267 -10.04088 -10.04086 -10.02057 -10.02055 -9.93790 -9.93737 -9.91460 -9.91459 -1.02462 -1.01454 -0.97974 -0.94199 -0.92741 -0.75106 -0.71889 -0.69665 -0.66704 -0.59020 -0.54734 -0.53144 -0.52006 -0.49271 -0.45137 -0.44766 -0.43311 -0.42605 -0.41822 -0.41048 -0.39745 -0.38689 -0.37339 -0.37237 -0.35872 -0.34909 -0.34039 -0.33609 -0.31385 -0.31335 -0.28157 -0.27266 -0.26882 -0.24687 -0.24041 -0.23215 -0.07016 -0.05761 -0.05389 0.05630 0.07095 0.07283 0.09844 0.09946 0.10926 0.11066 0.11366 0.12291 0.12877 0.12979 0.14138 0.15047 0.16075 0.16408 0.16958 0.17050 0.19063 0.19388 0.23466 0.23629 0.24260 0.24417 0.24804 0.25894 0.26421 0.28094 0.28478 0.29165 0.29965 0.31013 0.33543 0.34720 0.35637 0.36901 0.37168 0.38666 0.39066 0.41699 0.42248 0.42885 0.44934 0.48697 0.49283 0.51537 0.58512 0.58690 0.61831 0.63466 0.63917 0.64241 0.67358 0.70259 0.73204 0.77248 0.78144 0.79722 0.82051 0.82181 0.83466 0.86351 0.88674 0.90141 0.90830 0.91206 0.95908 1.01263 1.04077 1.04819 1.05115 1.05408 1.08304 1.08607 1.13477 1.15085 1.18966 1.22329 1.25033 1.30582 1.35652 1.59442 1.62702 1.62891 1.72870 1.81539 22.33298 22.36025 22.37382 22.49108 22.50731 22.59864 22.59912 22.67801 41.47005 41.50373 41.50499 41.51814 41.52194 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 O O O C C C C C C C C H H H H H H H H H H -0.219744 -0.248730 -0.248832 -0.237399 -0.237392 -0.035468 -0.035742 -0.225191 -0.225132 0.321011 0.321174 -0.751356 -0.751425 0.273566 0.273597 0.261520 0.261537 0.255889 0.250048 0.246016 0.250175 0.255873 0.246004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.219744 -0.248730 -0.248832 -0.237399 -0.237392 0.238098 0.237855 0.036328 0.036404 0.321011 0.321174 0.000597 0.000627 0.00000 1.55446665e-03 3.94598570e-02 -1.71086838e+00 1.36421780e+02 -5.04875594e-03 9.49120658e+01 -1.02462225e-02 -7.04494627e-01 8.19583203e+01 -9.2013 -5.2708 -0.0010 -0.0007 -0.0006 10.9035 26.2510 36.0718 43.8724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2472 36.0503 43.8475 64.4943 65.8676 79.7283 114.3322 126.0286 196.6430 260.2209 302.0056 341.2540 367.5720 424.1237 488.8999 538.9090 558.2461 562.2018 599.2284 601.4072 719.8209 763.5512 768.7097 837.9205 856.5212 878.4216 895.3019 900.7618 929.1527 958.5882 986.9289 997.2427 1034.5196 1041.4341 1043.5296 1043.6057 1106.4187 1178.1047 1188.6710 1250.0480 1307.5626 1325.0408 1325.1109 1336.7224 1383.2767 1383.9143 1450.7875 1452.2591 1453.1637 1453.4807 1628.6042 1666.0269 1668.2873 3008.6447 3008.9301 3062.5570 3066.5084 3099.5359 3099.6592 3143.8096 3144.1224 3196.5474 3226.7141 6.8512 3.7142 3.4597 1.3188 1.1773 2.9520 4.7609 4.3367 6.7473 5.2063 4.1705 3.8095 4.8657 4.6849 4.2827 3.5813 3.2754 3.3236 5.6553 5.7595 1.8301 6.5459 5.1191 6.6790 4.5351 6.5903 3.9797 5.0749 1.9264 1.7491 2.0016 1.9492 2.0571 2.4935 1.6786 2.0101 1.2057 3.0258 3.2533 1.3083 1.8003 1.3783 1.1542 1.5121 1.2446 1.2458 1.0567 1.0550 1.0506 1.0517 6.7806 9.7061 9.8807 1.0373 1.0371 1.0854 1.0878 1.0960 1.0957 1.1019 1.1018 1.0881 1.1097 0.0028 0.0028 0.0039 0.0032 0.0030 0.0111 0.0367 0.0406 0.1537 0.2077 0.2241 0.2614 0.3873 0.4965 0.6031 0.6128 0.6014 0.6189 1.1964 1.2274 0.5587 2.2485 1.7823 2.7629 1.9603 2.9962 1.8795 2.4260 0.9799 0.9469 1.1487 1.1421 1.2972 1.5934 1.0770 1.2899 0.8696 2.4744 2.7083 1.2045 1.8135 1.4258 1.1941 1.5919 1.4032 1.4058 1.3104 1.3110 1.3072 1.3090 10.5962 15.8730 16.2024 5.5321 5.5323 5.9980 6.0270 6.2035 6.2026 6.4166 6.4173 6.5505 6.8071 0.8847 1.1981 2.7258 0.0306 0.4138 1.9180 7.1416 7.4116 2.3360 4.3485 1.4612 10.3813 12.4173 2.5017 12.7041 0.1614 10.4396 0.4594 0.0231 2.5295 14.1079 291.3677 3.1388 37.6633 45.5163 415.5441 0.0526 218.6462 144.0329 80.5671 82.7157 4.7506 39.8789 51.0647 6.6942 2.8992 27.2460 365.5685 193.6092 5.4860 1.5207 4.3822 7.1147 10.4953 8.9675 98.9099 12.9135 39.9576 22.0367 15.2687 0.0450 166.6202 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