Gaussian 09 GINC-KIMIK2076 CBGUSER 000013518 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.04383839999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14444.inp" -scrdir="/scratch/" chk=000013518.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 21 16 22 16 17 18 19 20 1.349 1.3555 1.3497 1.3501 1.3549 1.3508 1.3505 1.3551 1.3499 1.3497 1.3556 1.3487 1.4409 0.9727 1.4416 0.9725 1.5782 1.5337 1.5375 1.5374 1.5346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 13 13 13 16 16 17 14 14 14 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 16 17 18 17 18 18 15 19 20 19 20 20 2 3 15 3 15 15 5 6 15 6 15 15 8 9 16 9 16 16 11 12 16 12 16 16 107.963 107.8716 107.5994 104.9935 105.6893 115.4198 113.7303 108.5882 106.7437 105.7444 105.8734 113.536 115.3679 108.8224 106.848 107.8056 112.218 106.397 110.9221 112.3173 106.9084 107.8265 112.1671 106.6629 111.0425 111.9336 106.6601 107.855 111.9667 106.9134 110.9557 112.1903 106.4064 107.8578 112.2917 106.8768 110.83 112.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 21 21 21 22 22 22 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 14 14 14 15 15 15 20 20 20 14 14 14 15 15 15 19 19 19 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 17 18 15 19 20 14 19 20 14 19 20 14 19 20 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 -178.645 57.9088 -56.7995 65.0174 -173.7794 -58.3964 179.3964 63.2857 -63.2972 -63.7789 -179.8896 53.5274 62.6947 -53.416 -179.999 178.2864 -62.2853 56.6367 60.0014 179.4298 -61.6482 -69.0431 50.3853 169.3072 -57.8144 61.7392 -179.1751 59.9959 179.5495 -61.3648 -170.0227 -50.4691 68.6166 -56.7032 -175.7488 64.7352 59.9939 -59.0517 -178.5677 -170.052 70.9024 -48.6136 177.7952 58.9408 -60.4823 60.0008 -58.8536 -178.2767 -68.9408 172.2048 52.7816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 7750 NPrTT= 42042 LenC2= 6922 LenP2D= 23266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.52D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00487 0.00893 0.01222 0.01323 0.01906 0.04066 0.04961 0.05557 0.06048 0.06977 0.07568 0.07637 0.07939 0.08313 0.09006 0.09118 0.09449 0.09879 0.10101 0.11635 0.15802 0.16100 0.16318 0.18030 0.18199 0.20681 0.22935 0.23859 0.24010 0.25014 0.25584 0.25716 0.25876 0.26626 0.27361 0.27983 0.28472 0.29376 0.31216 0.35574 0.39191 0.40765 0.42986 0.44845 0.46640 0.49335 0.51830 0.52838 0.52981 0.53775 0.54100 0.54316 0.54753 0.54880 0.55054 0.55249 0.56618 0.58149 0.65155 RFO step: Lambda=-1.18291927D-06. 1 2 0.00102833 0.00000087 0.00000090 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D44 D45 D46 D47 D48 D49 D50 D51 2.66157 2.66889 2.63397 2.61718 2.69115 2.65113 2.63559 2.64096 2.66183 2.61955 2.68880 2.65192 2.70224 1.87724 2.71784 1.87948 3.00942 3.00754 3.05136 3.03123 3.00613 1.94657 1.93384 1.85648 1.88287 1.95029 1.99637 1.93409 1.84509 1.91165 1.86564 1.88762 1.93408 2.00975 1.84880 1.88427 1.87984 1.98665 1.85348 1.89933 1.95444 1.86387 1.85731 2.03869 1.86883 1.86148 1.96480 1.86929 1.88140 1.92056 1.85078 2.00876 1.92757 1.88654 1.88883 2.02673 1.84204 1.89509 1.91568 -2.81516 1.31860 -0.70233 1.42636 -2.76040 -0.77655 2.81259 0.75850 -1.33917 -1.39404 2.83506 0.73739 0.68941 -1.36468 2.82083 2.96695 -1.21410 0.82951 0.90534 3.00747 -1.23211 -1.22743 0.87470 2.91831 -1.59491 0.48687 2.53151 0.47222 2.55400 -1.68455 2.64442 -1.55699 0.48765 0.51815 -1.59537 2.59319 2.60014 0.48661 -1.60801 -1.49190 2.67775 0.58314 2.96575 0.83669 -1.16878 0.82145 -1.30761 2.97010 -1.32244 2.83169 0.82622 -0.00024 0.00013 -0.00003 -0.00011 -0.00016 0.00011 0.00020 -0.00005 -0.00001 -0.00001 0.00028 -0.00021 -0.00004 0.00001 -0.00006 -0.00002 0.00002 0.00004 0.00007 0.00015 0.00013 0.00002 0.00007 0.00005 0.00002 -0.00007 -0.00017 0.00001 0.00016 0.00004 -0.00004 0.00000 0.00003 -0.00014 0.00012 -0.00008 -0.00001 -0.00002 -0.00009 0.00021 -0.00002 -0.00012 0.00009 0.00001 0.00002 0.00015 -0.00015 -0.00001 -0.00015 0.00015 -0.00001 -0.00017 0.00017 -0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00007 -0.00008 0.00009 -0.00008 -0.00008 -0.00004 0.00008 0.00005 0.00005 -0.00003 0.00000 0.00001 -0.00007 0.00009 0.00009 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00003 0.00006 0.00002 0.00006 -0.00005 -0.00008 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00002 0.00008 0.00006 -0.00006 0.00000 0.00013 -0.00009 0.00013 -0.00001 -0.00007 -0.00001 0.00011 -0.00009 0.00007 -0.00004 0.00005 0.00007 -0.00003 -0.00005 -0.00009 0.00013 -0.00016 -0.00003 0.00020 0.00016 -0.00003 -0.00016 -0.00015 -0.00011 0.00030 -0.00005 0.00008 -0.00004 -0.00003 0.00013 -0.00009 -0.00006 -0.00001 -0.00009 -0.00013 0.00022 0.00004 0.00006 0.00004 0.00020 -0.00013 -0.00033 0.00016 -0.00009 0.00015 0.00008 -0.00005 -0.00011 0.00001 0.00106 0.00133 0.00107 -0.00027 -0.00038 -0.00012 0.00082 0.00086 0.00066 0.00059 0.00062 0.00042 0.00071 0.00074 0.00054 -0.00009 -0.00009 -0.00010 0.00013 0.00012 0.00012 0.00012 0.00012 0.00011 -0.00074 -0.00071 -0.00070 -0.00074 -0.00070 -0.00069 -0.00082 -0.00079 -0.00078 -0.00174 -0.00174 -0.00146 -0.00166 -0.00166 -0.00138 -0.00169 -0.00169 -0.00141 -0.00025 -0.00010 0.00001 -0.00026 -0.00010 0.00001 -0.00021 -0.00006 0.00005 -0.00055 0.00040 -0.00010 -0.00016 -0.00038 0.00025 0.00038 -0.00021 0.00000 0.00004 0.00064 -0.00065 -0.00015 0.00001 -0.00005 -0.00002 0.00020 0.00011 -0.00011 0.00006 0.00029 0.00004 0.00042 -0.00009 0.00033 -0.00036 0.00001 0.00006 0.00005 -0.00009 0.00028 -0.00013 0.00044 -0.00032 -0.00015 -0.00017 0.00002 0.00010 -0.00028 0.00017 0.00012 0.00003 0.00016 0.00024 0.00050 -0.00001 -0.00085 -0.00003 -0.00053 0.00011 0.00033 -0.00014 0.00023 -0.00037 0.00011 0.00016 0.00010 -0.00009 0.00008 -0.00370 -0.00384 -0.00389 -0.00262 -0.00198 -0.00208 0.00021 -0.00035 -0.00026 0.00056 0.00000 0.00010 0.00067 0.00011 0.00021 0.00054 0.00051 0.00035 0.00043 0.00039 0.00023 0.00032 0.00028 0.00012 0.00066 0.00085 0.00098 0.00035 0.00054 0.00067 0.00042 0.00061 0.00075 0.00019 0.00025 -0.00026 0.00051 0.00056 0.00006 0.00028 0.00033 -0.00017 -0.00034 0.00011 -0.00001 0.00010 0.00054 0.00043 -0.00014 0.00030 0.00018 -0.00055 0.00034 -0.00011 -0.00016 -0.00043 0.00023 0.00046 -0.00015 -0.00006 0.00005 0.00076 -0.00074 -0.00002 0.00001 -0.00013 -0.00003 0.00031 0.00002 -0.00005 0.00003 0.00034 0.00011 0.00039 -0.00014 0.00025 -0.00023 -0.00016 0.00003 0.00024 0.00007 0.00025 -0.00028 0.00029 -0.00043 0.00015 -0.00023 0.00010 0.00006 -0.00030 0.00030 0.00003 -0.00003 0.00015 0.00016 0.00037 0.00022 -0.00081 0.00003 -0.00049 0.00031 0.00021 -0.00047 0.00038 -0.00046 0.00025 0.00023 0.00006 -0.00020 0.00010 -0.00263 -0.00251 -0.00282 -0.00289 -0.00236 -0.00220 0.00103 0.00050 0.00040 0.00115 0.00063 0.00052 0.00138 0.00085 0.00075 0.00046 0.00042 0.00025 0.00055 0.00051 0.00035 0.00044 0.00040 0.00023 -0.00008 0.00014 0.00029 -0.00039 -0.00016 -0.00002 -0.00040 -0.00018 -0.00003 -0.00155 -0.00149 -0.00172 -0.00115 -0.00109 -0.00133 -0.00141 -0.00135 -0.00158 -0.00059 0.00001 0.00000 -0.00016 0.00044 0.00043 -0.00036 0.00024 0.00023 2.66102 2.66922 2.63387 2.61702 2.69073 2.65136 2.63605 2.64082 2.66177 2.61960 2.68957 2.65118 2.70221 1.87724 2.71771 1.87945 3.00973 3.00756 3.05132 3.03125 3.00648 1.94668 1.93423 1.85634 1.88311 1.95006 1.99622 1.93412 1.84533 1.91172 1.86589 1.88734 1.93437 2.00932 1.84894 1.88404 1.87995 1.98671 1.85317 1.89963 1.95447 1.86384 1.85747 2.03885 1.86920 1.86170 1.96400 1.86932 1.88091 1.92086 1.85098 2.00829 1.92795 1.88608 1.88908 2.02696 1.84210 1.89489 1.91578 -2.81779 1.31609 -0.70515 1.42347 -2.76276 -0.77875 2.81362 0.75900 -1.33877 -1.39289 2.83569 0.73791 0.69078 -1.36383 2.82158 2.96741 -1.21369 0.82976 0.90589 3.00798 -1.23176 -1.22699 0.87510 2.91854 -1.59499 0.48701 2.53179 0.47183 2.55384 -1.68457 2.64402 -1.55716 0.48762 0.51661 -1.59687 2.59147 2.59899 0.48552 -1.60933 -1.49331 2.67640 0.58155 2.96516 0.83670 -1.16877 0.82129 -1.30717 2.97054 -1.32280 2.83193 0.82645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000086 0.004551 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078319e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 21 16 22 16 17 18 19 20 1.4084 1.4123 1.3938 1.385 1.4241 1.4029 1.3947 1.3975 1.4086 1.3862 1.4229 1.4033 1.43 0.9934 1.4382 0.9946 1.5925 1.5915 1.6147 1.6041 1.5908 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 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 15 16 13 13 13 16 16 17 14 14 14 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 16 17 18 17 18 18 15 19 20 19 20 20 2 3 15 3 15 15 5 6 15 6 15 15 8 9 16 9 16 16 11 12 16 12 16 16 111.5305 110.8009 106.3683 107.8803 111.7436 114.3838 110.8151 105.716 109.5294 106.8934 108.1526 110.8148 115.1505 105.9282 107.9608 107.7071 113.8268 106.1963 108.8238 111.9812 106.792 106.4162 116.8085 107.0759 106.6551 112.575 107.1025 107.7961 110.0399 106.0417 115.0938 110.4417 108.0905 108.2218 116.1229 105.5413 108.5806 109.7603 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 21 21 21 22 22 22 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 18 18 18 13 13 13 16 16 16 17 17 17 14 14 14 15 15 15 20 20 20 14 14 14 15 15 15 19 19 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 17 18 15 19 20 14 19 20 14 19 20 14 19 20 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 -161.2968 75.55 -40.2408 81.7242 -158.159 -44.4931 161.1497 43.4589 -76.7286 -79.8723 162.4369 42.2494 39.5001 -78.1907 161.6218 169.9938 -69.5629 47.5272 51.872 172.3153 -70.5946 -70.3265 50.1168 167.2069 -91.3817 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 1.13097 0.86124 1.02950 0.89867 1.40152 1.41648 1.12262 0.48523 0.48290 0.29062 1.13098 0.86122 1.03175 0.89922 1.14713 1.42581 1.36280 0.31171 0.47698 0.45738 1.13099 0.86119 1.03303 0.90075 1.38190 1.17865 1.37440 0.44499 0.33046 0.45801 1.13100 0.86118 1.03340 0.90159 1.37563 1.17795 1.38162 0.43794 0.33426 0.46426 1.13098 0.86123 1.03105 0.89812 1.14865 1.42440 1.36464 0.31329 0.47940 0.45949 1.13098 0.86121 1.03225 0.89769 1.41013 1.41304 1.11152 0.47696 0.48222 0.28611 1.13099 0.86119 1.03236 0.90294 1.37219 1.18155 1.38372 0.43745 0.33827 0.46530 1.13099 0.86121 1.03258 0.89870 1.41366 1.41230 1.10730 0.48052 0.48202 0.28362 1.13099 0.86121 1.03330 0.89724 1.13413 1.42238 1.37752 0.30254 0.47793 0.45752 1.13099 0.86121 1.03287 0.89691 1.41009 1.41142 1.11263 0.47749 0.47733 0.28454 1.13097 0.86122 1.02984 0.90302 1.36952 1.18876 1.38194 0.44363 0.34339 0.47211 1.13099 0.86120 1.03365 0.89655 1.14741 1.42318 1.36296 0.30770 0.47666 0.44804 1.13233 0.85933 0.94614 0.93578 1.13328 1.36814 0.95097 0.31201 0.49728 0.22505 1.13231 0.85937 0.94508 0.93016 1.32132 1.16863 0.96689 0.45184 0.33416 0.24515 1.17434 0.81379 0.73912 0.57105 0.89780 0.89155 0.77355 0.15835 0.05849 0.02134 1.17433 0.81376 0.73769 0.58283 0.87919 0.91175 0.77052 0.05795 0.16897 0.01587 1.17461 0.81379 0.81685 0.22680 0.79219 0.85923 0.73047 0.07674 0.07842 0.10251 1.17461 0.81382 0.81689 0.21167 0.78198 0.85748 0.74085 0.07459 0.07961 0.08963 1.17460 0.81381 0.81613 0.20623 0.78555 0.85090 0.74221 0.07540 0.09195 0.07546 1.17461 0.81381 0.81654 0.22284 0.78942 0.84922 0.74177 0.06948 0.09168 0.09044 0.48603 0.12451 0.48491 0.12914 2.1659 1.3860 -0.2761 2.5862 -113.6454 -114.3550 -108.4470 -0.1408 -3.3080 3.3961 -1.4962 -2.2059 3.7021 -0.1408 -3.3080 3.3961 1.6895 -1.9388 -3.6972 -1.1947 -0.2325 -10.1620 12.8330 6.8477 2.9937 -0.4405 -1971.8150 -1415.8009 -554.4343 1.2203 11.9487 0.6526 -1.6051 -19.2250 13.6358 -556.7422 -410.2137 -331.0803 -1.6015 5.5042 -1.6927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.04383839999986 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281472 0.000000 2.262891 2.244010 0.000000 4.118870 4.159903 4.969146 0.000000 4.023292 2.820454 4.297644 2.255158 0.000000 2.619680 2.707520 4.076059 2.232596 2.273662 0.000000 5.394227 6.205122 5.582799 3.584261 5.224140 5.139630 0.000000 5.176672 5.122095 5.067579 2.471931 3.483953 4.296010 2.246040 0.000000 5.359671 5.606831 4.608180 4.315128 5.000370 5.558620 2.264976 2.241690 0.000000 3.971401 4.527669 2.655012 5.250705 5.384949 5.399623 4.053733 4.218813 2.688059 0.000000 2.699567 4.357968 2.767347 5.031742 5.578631 4.636800 4.256784 4.943075 4.087221 2.273982 0.000000 4.582077 5.852270 4.326306 5.169159 6.186063 5.714239 2.799852 4.159028 2.721643 2.259977 2.250299 0.000000 3.704458 2.924042 2.767905 3.322507 2.634056 3.668961 4.153342 2.733007 2.966214 3.002242 4.034848 4.318199 0.000000 3.059168 4.417774 4.064411 2.735705 4.202889 3.142141 2.593704 3.227666 3.613284 3.712734 2.725491 2.918251 3.656726 0.000000 2.515494 2.445008 2.477170 2.557846 2.439974 2.512914 3.779782 2.849443 3.345129 3.076586 3.207657 3.884958 1.429962 2.477075 0.000000 3.065465 3.879329 3.194601 2.887194 3.762939 3.424285 2.459961 2.535260 2.476961 2.528631 2.448984 2.451409 2.421654 1.438220 1.592518 0.000000 1.408441 1.412313 1.393838 3.786182 3.189480 2.682844 5.111827 4.437193 4.589963 3.322518 2.968121 4.475973 2.444426 3.271449 1.591521 2.676153 0.000000 3.078392 2.776955 3.809268 1.384952 1.424097 1.402916 4.221848 2.997841 4.385177 4.658349 4.454758 5.086481 2.522464 2.822273 1.614712 2.640257 2.555861 0.000000 4.632299 5.070071 4.477621 3.046876 4.176697 4.440477 1.394694 1.397538 1.408581 3.156112 3.785846 2.763993 2.779540 2.445865 2.631459 1.604056 4.055060 3.329754 0.000000 3.372660 4.477112 2.949322 4.472677 5.099262 4.671141 3.175512 3.786701 2.669318 1.386205 1.422853 1.403335 3.191570 2.454511 2.687008 1.590778 3.105474 4.068876 2.550314 0.000000 4.092512 2.739972 3.195833 3.500016 2.157413 3.693044 4.959627 3.234878 3.823413 3.911593 4.883411 5.307966 0.993391 4.394827 2.018480 3.300895 2.768114 2.590859 3.605018 4.153852 0.000000 2.538762 4.338912 3.862139 3.463507 4.682572 3.247222 3.457011 4.169252 4.321253 3.813763 2.240991 3.065328 4.140163 0.994580 2.848750 2.018320 3.138937 3.289760 3.311471 2.524834 4.862856 0.000000 0.4572030 0.3565473 0.2691442 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= 199 200 200 200 200 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 42042 LenC2= 6819 LenP2D= 22834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1576.37933024259 -1576.29239147376 0.086938768836 -1576.78890098750 -0.496509513744 -1576.79985884466 -0.010957857157 -1576.80461984456 -0.004760999904 -1576.80494502284 -0.000325178276 -1576.80495023753 -0.000005214687 -1576.80484533762 0.000104899902 -1576.80484668053 -0.000001342904 -1576.80484664522 0.000000035307 -1576.80484698197 -0.000000336752 -1576.80484698593 -0.000000003954 -1576.80484698690 -0.000000000975 -1576.80484698699 -0.000000000087 -1576.80484698699 0.000000000000 -1576.80484699 15 1.572840061448e+03 -8.174357096861e+03 2.807791657391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 402653184 MDV= 183882790 LenX= 183882790 LenY= 183840733 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52125441e-01 5.45291647e-01 -1.08637896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 1 1 0.005856807 0.008058489 0.056793778 0.040232195 0.002737643 -0.020840906 0.000297989 0.032904641 -0.025121033 0.016689837 -0.029326024 -0.031497102 0.042394043 -0.003772038 -0.024890336 0.007661478 -0.004583113 0.047202202 -0.016119744 -0.030470092 0.035432971 -0.005108153 -0.001731006 -0.045776712 -0.037737398 -0.001320354 0.020086027 -0.008402924 0.003491062 -0.047022512 0.004913881 0.036633071 0.032419682 -0.036993308 0.000785104 0.020789061 -0.018757551 0.001034061 -0.005087477 -0.012951998 -0.019023950 0.005075457 -0.011643514 -0.002420861 -0.032750742 0.018622497 0.003364017 0.022891305 -0.015234963 -0.006871788 -0.002489682 -0.018877599 0.003233147 0.013384450 0.012051801 0.006715030 -0.001062072 0.008961863 -0.012913957 -0.015736982 0.016482905 -0.000853267 -0.014825970 0.007661858 0.014330186 0.013026592 0.056793778 0.022140260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1576.87205891784 -1576.87215302903 -0.000094111186 -1576.87215254961 0.000000479424 -1576.87215390660 -0.000001356992 -1576.87215395409 -0.000000047495 -1576.87215396026 -0.000000006167 -1576.87215396031 -0.000000000051 -1576.87215396028 0.000000000032 -1576.87215396 8 1.570596135514e+03 -8.038574289424e+03 2.741761236238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 402653184 MDV= 183882790 LenX= 183882790 LenY= 183840733 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.357732 -24.354986 -24.354840 -24.354522 -24.354368 -24.352878 -24.352585 -24.352402 -24.348712 -24.340246 -24.337452 -24.336950 -18.853522 -18.850732 -10.210136 -10.209012 -10.208321 -10.199868 -10.100611 -10.098987 -1.251055 -1.245403 -1.242857 -1.231848 -1.171193 -1.169229 -1.167624 -1.164746 -1.164061 -1.161824 -1.152174 -1.149917 -1.045601 -1.031630 -0.819685 -0.768404 -0.701532 -0.685274 -0.659499 -0.627407 -0.608810 -0.598359 -0.588702 -0.576600 -0.571418 -0.566016 -0.563254 -0.561471 -0.552045 -0.548361 -0.543301 -0.534610 -0.507866 -0.452493 -0.448138 -0.442292 -0.440979 -0.436599 -0.435584 -0.431677 -0.429199 -0.424844 -0.423210 -0.417641 -0.416760 -0.410009 -0.405316 -0.401934 -0.400159 -0.399465 -0.396255 -0.392388 -0.389937 -0.388377 -0.384179 -0.381269 -0.373996 -0.369552 -0.357300 -0.323083 -0.309529 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41.473129 41.498466 52.856429 52.892388 52.897940 52.908597 52.914285 52.922061 52.926298 52.943959 52.985628 53.000391 53.045424 53.072536 37.166091 37.166488 37.166272 37.165702 37.166095 37.165592 37.165870 37.165494 37.165874 37.165694 37.165869 37.165979 29.116027 29.116144 15.965436 15.964216 15.964488 15.965466 15.958618 15.958576 3.216234 3.269176 3.315230 3.302051 3.823403 3.823067 3.851850 3.877141 3.889380 3.872715 3.875497 3.874605 2.476848 2.606846 2.058000 2.163770 2.643175 2.936646 2.757961 2.723274 2.066779 2.142932 2.332674 2.402831 2.646248 2.719839 2.730982 2.801917 2.750881 2.744065 2.638762 2.370359 2.218017 2.933563 3.049371 3.023645 3.103041 3.032766 3.133172 3.097449 3.098491 3.102821 3.103695 3.241351 3.257038 3.174868 3.353359 3.402714 3.297057 3.159206 3.149265 3.508229 3.509841 3.504451 3.365499 3.525226 3.461493 2.789907 2.793425 2.609378 2.594601 2.856387 3.079686 3.109141 3.261586 3.611032 3.382052 3.499226 3.498291 4.253935 3.406896 3.921461 2.883422 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135.434140 135.426389 135.425222 1.570596135514D+03 PT6574S 2017-04-20T20:59:52.000+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 F F F F F F F F F F F F O O C C C C C C H H -0.119744 -0.105000 -0.094376 -0.098831 -0.111257 -0.102121 -0.105966 -0.102890 -0.094741 -0.095491 -0.124401 -0.088348 -0.360307 -0.354918 -0.099386 -0.112864 0.328399 0.358868 0.367777 0.340182 0.389465 0.385950 0.00000 -24.35288 -24.35259 -24.35240 -24.34871 -24.34025 -24.33745 -24.33695 -18.85352 -18.85073 -10.21014 -10.20901 -10.20832 -10.19987 -10.10061 -10.09899 -1.25106 -1.24540 -1.24286 -1.23185 -1.17119 -1.16923 -1.16762 -1.16475 -1.16406 -1.16182 -1.15217 -1.14992 -1.04560 -1.03163 -0.81968 -0.76840 -0.70153 -0.68527 -0.65950 -0.62741 -0.60881 -0.59836 -0.58870 -0.57660 -0.57142 -0.56602 -0.56325 -0.56147 -0.55205 -0.54836 -0.54330 -0.53461 -0.50787 -0.45249 -0.44814 -0.44229 -0.44098 -0.43660 -0.43558 -0.43168 -0.42920 -0.42484 -0.42321 -0.41764 -0.41676 -0.41001 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.35773 -24.35499 -24.35484 -24.35452 -24.35437 -24.35288 -24.35259 -24.35240 -24.34871 -24.34025 -24.33745 -24.33695 -18.85352 -18.85073 -10.21014 -10.20901 -10.20832 -10.19987 -10.10061 -10.09899 -1.25106 -1.24540 -1.24286 -1.23185 -1.17119 -1.16923 -1.16762 -1.16475 -1.16406 -1.16182 -1.15217 -1.14992 -1.04560 -1.03163 -0.81968 -0.76840 -0.70153 -0.68527 -0.65950 -0.62741 -0.60881 -0.59836 -0.58870 -0.57660 -0.57142 -0.56602 -0.56325 -0.56147 -0.55205 -0.54836 -0.54330 -0.53461 -0.50787 -0.45249 -0.44814 -0.44229 -0.44098 -0.43660 -0.43558 -0.43168 -0.42920 -0.42484 -0.42321 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6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 1.13104 0.86119 1.03267 0.91221 1.40605 1.39711 1.10388 0.48993 0.47990 0.32561 1.13104 0.86119 1.03348 0.91058 1.13189 1.41603 1.35891 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0.73814 0.60281 0.87611 0.85461 0.76989 0.12767 0.09220 0.01106 1.17448 0.81380 0.73847 0.59793 0.86717 0.86037 0.77554 0.07222 0.12183 0.01750 1.17487 0.81372 0.81489 0.29473 0.74832 0.83660 0.69826 0.07548 0.07449 0.08123 1.17488 0.81382 0.81727 0.27706 0.77042 0.79738 0.70718 0.07754 0.07216 0.08253 1.17485 0.81384 0.81709 0.25206 0.76344 0.78790 0.73169 0.08067 0.08184 0.07287 1.17485 0.81376 0.81430 0.30415 0.76065 0.82160 0.70436 0.07549 0.08293 0.08497 0.46647 0.13059 0.46734 0.13609 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 F F F F F F F F F F F F O O C C C C C C H H -0.139588 -0.133430 -0.114239 -0.103473 -0.157002 -0.126514 -0.111242 -0.126519 -0.132855 -0.099418 -0.155913 -0.116053 -0.382189 -0.384837 -0.060776 -0.039302 0.387411 0.409755 0.423748 0.362927 0.402939 0.396571 0.00000 6.27397812e-01 2.46876010e-01 -5.53507760e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5947 0.6275 -0.1407 1.7195 -116.8413 -116.7270 -104.9306 -1.4374 -3.9449 3.4992 -4.0083 -3.8940 7.9023 -1.4374 -3.9449 3.4992 -7.4833 -13.3460 0.5062 -2.4922 -3.3941 -6.7897 9.9719 -1.4704 -0.7649 -0.5204 -2093.9487 -1456.5534 -584.7904 -10.0904 27.8725 -7.6809 -35.9713 -5.6712 -12.4004 -584.1799 -448.7420 -360.0285 -9.8500 13.5989 -9.0143 0 -1576.872154 7.418E-9 1.185E-4 -2.9800758,-2.8951241,5.8751999,-1.0687034,-2.9329471,2.6015504 C01 [X(C6H2F12O2)] 0.6273978 0.246876 -0.0553508 @ -0.000003533 -0.000062075 -0.000233506 0.000126749 0.000117485 -0.000042280 0.000003965 -0.000005311 0.000038504 0.000062496 0.000059706 -0.000129581 -0.000097367 -0.000048480 0.000133642 0.000043527 0.000108167 0.000064931 -0.000169424 -0.000120075 0.000063486 0.000028853 0.000064632 0.000034859 -0.000065524 -0.000081832 0.000026809 0.000040895 0.000054251 0.000043087 0.000121564 0.000203506 0.000157968 0.000198118 0.000066173 -0.000027092 -0.000004698 -0.000046454 0.000050649 -0.000017152 0.000145890 -0.000053121 0.000108088 0.000125302 0.000029023 0.000110264 -0.000183609 0.000057904 -0.000203326 0.000049840 0.000274229 -0.000033364 -0.000270073 -0.000214693 0.000084750 0.000017865 -0.000139961 -0.000363050 -0.000192459 -0.000131192 0.000002458 0.000053907 -0.000021551 0.000025711 -0.000056355 0.000017886 332.04383839999986 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000013518 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H2F12O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.04383839999986 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17314.inp" -scrdir="/scratch/" chk=000013518-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 000013518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000415 0.000138 0.018036 0.005695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.744626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.3446049235 204 488 204 81 81 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 22 22 22 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 0 332.04383839999986 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281472 0.000000 2.262891 2.244010 0.000000 4.118871 4.159903 4.969146 0.000000 4.023293 2.820454 4.297644 2.255158 0.000000 2.619680 2.707520 4.076059 2.232596 2.273662 0.000000 5.394228 6.205123 5.582799 3.584261 5.224140 5.139631 0.000000 5.176672 5.122096 5.067579 2.471932 3.483953 4.296011 2.246040 0.000000 5.359671 5.606832 4.608181 4.315129 5.000369 5.558621 2.264976 2.241690 0.000000 3.971401 4.527669 2.655012 5.250705 5.384949 5.399623 4.053734 4.218813 2.688059 0.000000 2.699567 4.357968 2.767347 5.031742 5.578631 4.636800 4.256785 4.943076 4.087222 2.273982 0.000000 4.582078 5.852271 4.326307 5.169159 6.186063 5.714240 2.799852 4.159028 2.721643 2.259978 2.250300 0.000000 3.704458 2.924042 2.767904 3.322507 2.634056 3.668961 4.153342 2.733007 2.966215 3.002242 4.034848 4.318199 0.000000 3.059169 4.417774 4.064411 2.735705 4.202889 3.142141 2.593704 3.227667 3.613285 3.712734 2.725491 2.918251 3.656726 0.000000 2.515494 2.445008 2.477170 2.557846 2.439973 2.512914 3.779782 2.849443 3.345129 3.076587 3.207658 3.884958 1.429962 2.477075 0.000000 3.065465 3.879329 3.194600 2.887194 3.762939 3.424285 2.459961 2.535261 2.476962 2.528632 2.448984 2.451409 2.421654 1.438220 1.592518 0.000000 1.408441 1.412314 1.393838 3.786183 3.189480 2.682844 5.111828 4.437193 4.589964 3.322518 2.968120 4.475973 2.444426 3.271449 1.591522 2.676153 0.000000 3.078393 2.776955 3.809268 1.384952 1.424097 1.402916 4.221848 2.997841 4.385177 4.658349 4.454758 5.086481 2.522464 2.822273 1.614712 2.640257 2.555862 0.000000 4.632300 5.070071 4.477621 3.046877 4.176697 4.440477 1.394694 1.397538 1.408581 3.156113 3.785847 2.763993 2.779540 2.445866 2.631459 1.604057 4.055060 3.329754 0.000000 3.372660 4.477112 2.949322 4.472677 5.099261 4.671141 3.175512 3.786701 2.669318 1.386205 1.422854 1.403335 3.191570 2.454512 2.687008 1.590778 3.105474 4.068876 2.550315 0.000000 4.092512 2.739972 3.195833 3.500016 2.157413 3.693044 4.959627 3.234878 3.823413 3.911593 4.883411 5.307966 0.993391 4.394827 2.018479 3.300894 2.768114 2.590859 3.605018 4.153851 0.000000 2.538763 4.338913 3.862139 3.463507 4.682572 3.247223 3.457012 4.169252 4.321254 3.813764 2.240991 3.065328 4.140164 0.994580 2.848751 2.018320 3.138938 3.289761 3.311471 2.524835 4.862856 0.000000 C6H2F12O2 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 0 332.04383839999986 AuxInfo=1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18)(19,20)/rA:22FFFFFFFFFFFFOOCCCCCCHH/rB:;;;;;;;;;;;;;s13;s14s15;s1s2s3s15;s4s5s6s15;s7s8s9s16;s10s11s12s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4572029 0.3565472 0.2691442 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= 7750 NPrTT= 42042 LenC2= 6819 LenP2D= 22834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 201 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1576.39596101115 -1576.15590690402 0.240054107128 -1576.84357584480 -0.687668940778 -1576.86506736982 -0.021491525015 -1576.87163893863 -0.006571568812 -1576.87220132090 -0.000562382274 -1576.87222011158 -0.000018790682 -1576.87222314590 -0.000003034313 -1576.87208148643 0.000141659468 -1576.87208253730 -0.000001050868 -1576.87208241545 0.000000121844 -1576.87208273409 -0.000000318636 -1576.87208273841 -0.000000004320 -1576.87208273880 -0.000000000391 -1576.87208273879 0.000000000015 -1576.87208273885 -0.000000000060 -1576.87208274 16 1.570596523742e+03 -8.038574499401e+03 2.741761287997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938931. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.44D-14 1.45D-09 XBig12= 8.41D+01 1.80D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.44D-14 1.45D-09 XBig12= 3.25D+01 5.92D-01. 66 vectors produced by pass 2 Test12= 1.44D-14 1.45D-09 XBig12= 2.76D-01 5.47D-02. 66 vectors produced by pass 3 Test12= 1.44D-14 1.45D-09 XBig12= 5.12D-04 2.03D-03. 65 vectors produced by pass 4 Test12= 1.44D-14 1.45D-09 XBig12= 1.54D-07 2.77D-05. 13 vectors produced by pass 5 Test12= 1.44D-14 1.45D-09 XBig12= 2.47D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.45D-09 XBig12= 7.25D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 345 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.052 -0.365 75.706 -1.234 0.915 78.125 129.729 -0.314 121.323 -0.981 0.363 151.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.200S 2017-04-20T21:06:11.000+02:00 -24.35774 -24.35500 -24.35484 -24.35450 -24.35437 -24.35287 -24.35259 -24.35241 -24.34871 -24.34024 -24.33745 -24.33693 -18.85352 -18.85075 -10.21014 -10.20901 -10.20830 -10.19985 -10.10060 -10.09897 -1.25106 -1.24540 -1.24286 -1.23184 -1.17119 -1.16923 -1.16762 -1.16475 -1.16406 -1.16182 -1.15217 -1.14991 -1.04560 -1.03163 -0.81968 -0.76840 -0.70153 -0.68527 -0.65950 -0.62741 -0.60881 -0.59836 -0.58870 -0.57660 -0.57142 -0.56602 -0.56325 -0.56147 -0.55204 -0.54836 -0.54330 -0.53461 -0.50787 -0.45249 -0.44813 -0.44229 -0.44098 -0.43660 -0.43558 -0.43167 -0.42919 -0.42484 -0.42321 -0.41764 -0.41676 -0.41001 -0.40531 -0.40194 -0.40016 -0.39946 -0.39625 -0.39239 -0.38994 -0.38838 -0.38418 -0.38127 -0.37399 -0.36955 -0.35730 -0.32309 -0.30954 -0.08283 -0.05312 -0.04613 -0.04375 -0.01848 -0.01055 -0.00194 0.00639 0.00722 0.01480 0.02433 0.02983 0.03312 0.03699 0.07532 0.08367 0.10304 0.12021 0.14784 0.16629 0.17501 0.19896 0.20800 0.22834 0.23017 0.27206 0.27903 0.28846 0.30340 0.31179 0.33155 0.33487 0.35014 0.37757 0.39980 0.41901 0.42715 0.45785 0.48663 0.51271 0.55164 0.57688 0.60149 0.63555 0.64800 0.66116 0.68550 0.71113 0.71323 0.72828 0.73744 0.75020 0.76256 0.77314 0.78526 0.80509 0.81468 0.82144 0.83917 0.84151 0.84638 0.87138 0.88736 0.91237 0.92559 0.93563 0.95232 0.96668 0.97890 0.99434 1.01780 1.02205 1.04820 1.05200 1.06468 1.07060 1.07911 1.08542 1.11665 1.13510 1.16105 1.16614 1.18254 1.19881 1.21368 1.23586 1.24910 1.27517 1.29746 1.68040 1.70372 1.75679 1.83330 1.85134 1.85531 1.88447 1.90976 1.92632 1.95024 2.09074 2.13376 2.23204 2.26751 22.14135 22.25125 22.30906 22.35115 22.46300 22.53761 41.47312 41.49845 52.85643 52.89239 52.89794 52.90860 52.91429 52.92207 52.92630 52.94396 52.98563 53.00039 53.04543 53.07254 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 F F F F F F F F F F F F O O C C C C C C H H -0.139631 -0.133393 -0.114293 -0.103480 -0.156973 -0.126529 -0.111293 -0.126566 -0.132894 -0.099531 -0.155961 -0.116081 -0.382167 -0.384885 -0.061009 -0.039289 0.387540 0.409831 0.423834 0.363207 0.402960 0.396603 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 15 16 17 18 19 20 F F F F F F F F F F F F O O C C C C C C -0.139631 -0.133393 -0.114293 -0.103480 -0.156973 -0.126529 -0.111293 -0.126566 -0.132894 -0.099531 -0.155961 -0.116081 0.020793 0.011718 -0.061009 -0.039289 0.387540 0.409831 0.423834 0.363207 0.00000 6.32466330e-01 2.33168540e-01 -5.82395992e-02 8.20515115e+01 -3.65421259e-01 7.57063228e+01 -1.23364634e+00 9.15321866e-01 7.81245534e+01 -13.0179 -5.6452 -0.0006 0.0006 0.0006 7.4645 46.1366 59.6804 77.0397 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 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 46.1261 59.6615 77.0378 104.2589 110.0890 144.8234 152.5666 165.1194 181.4537 187.1806 207.5342 233.2866 250.9603 259.2966 269.2322 277.8418 288.8161 292.2901 293.2380 303.9278 315.3261 332.7088 337.5980 337.9897 408.5455 447.5358 457.3698 461.3698 466.7808 483.6351 493.5381 495.3608 543.7037 594.1761 620.0685 635.3444 645.9703 666.4177 779.2680 798.0957 882.5461 981.8982 983.9996 1006.9041 1010.5258 1022.0284 1037.4994 1055.3586 1068.6829 1074.2081 1094.5259 1104.0554 1112.7096 1134.8551 1142.7685 1159.1792 1303.4847 1311.7468 3525.2848 3540.5613 17.3815 17.7488 16.3105 18.2273 17.6593 13.2040 15.7399 14.3238 13.1753 16.7472 12.5592 15.9880 9.6696 4.5226 6.4536 5.1082 9.6707 2.8393 13.0528 4.1536 3.2237 3.2983 5.7320 3.0340 13.0229 16.6988 16.9418 13.5688 16.6387 17.5277 17.1620 17.2375 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