Gaussian 09 GINC-KIMIK2066 CBGUSER 000138368 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15231.inp" -scrdir="/scratch/" chk=000138368.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 000138368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 5 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.23 1.5269 1.528 1.0972 1.0971 1.5186 1.0955 1.0957 1.5204 1.0963 1.0962 1.5068 1.0947 1.0945 1.0947 1.0927 1.0927 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 3 4 4 4 14 14 15 5 5 5 17 17 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 14 15 16 15 16 16 17 18 19 18 19 19 111.3412 109.7386 109.5976 109.7537 109.6092 106.6884 112.5517 109.9717 109.8611 107.9645 107.7841 108.5983 111.5064 109.8909 109.8419 109.0393 109.2359 107.2237 122.8812 121.0133 116.1056 111.0116 110.2652 110.987 108.0697 108.3117 108.0895 109.5769 109.5823 109.7247 110.2274 108.8522 108.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 178.4107 -61.1751 58.3018 -59.8738 60.5404 -179.9826 56.9728 177.3871 -63.136 -178.4167 -57.3897 60.3414 59.8765 -179.0964 -61.3653 -56.9856 64.0414 -178.2275 1.4373 -178.5556 -120.1257 59.8815 122.7383 -57.2545 60.3512 -179.9125 -60.1674 -61.1713 58.5649 178.31 -178.0548 -58.3186 61.4266 119.7776 -119.1581 0.3162 -60.2294 60.8348 -179.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2134 LenP2D= 7771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.77D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00392 0.00494 0.00515 0.00656 0.02677 0.03525 0.03590 0.03955 0.04644 0.04869 0.04953 0.05542 0.05637 0.07003 0.07276 0.08349 0.08413 0.09622 0.12219 0.12224 0.13225 0.15344 0.15987 0.16000 0.16001 0.16302 0.16404 0.21666 0.21879 0.22327 0.23437 0.25126 0.29320 0.29774 0.29935 0.31385 0.32682 0.33554 0.34002 0.34049 0.34099 0.34134 0.34185 0.34277 0.34285 0.34350 0.34435 0.34514 0.34891 0.83773 RFO step: Lambda=-2.79706357D-08. 1 2 0.00096381 0.00000070 0.00000108 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38058 2.90971 2.92003 2.09173 2.09184 2.89620 2.10029 2.09995 2.91779 2.09701 2.09705 2.88612 2.09043 2.08901 2.09043 2.09132 2.09143 2.08035 1.96463 1.90693 1.90716 1.91820 1.91821 1.84482 1.99684 1.92932 1.93055 1.88307 1.88481 1.83106 1.96451 1.91024 1.91006 1.91070 1.91071 1.85437 2.12981 2.12019 2.03318 1.93608 1.94698 1.93592 1.88253 1.87707 1.88254 1.92874 1.92764 1.92401 1.86491 1.90921 1.90830 -3.14101 -1.01119 1.00913 -1.00484 1.12497 -3.13789 1.00584 3.13565 -1.12721 3.14026 -1.01407 1.01151 1.01046 3.13932 -1.11829 -1.01282 1.11603 -3.14158 0.01019 -3.13157 -2.14470 0.99673 2.16798 -0.97377 1.04342 -3.14059 -1.04151 -1.08517 1.01400 3.11308 -3.11138 -1.01221 1.08687 2.12316 -2.10020 0.01055 -1.01827 1.04156 -3.13088 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00003 0.00000 -0.00007 -0.00005 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00005 0.00004 0.00000 0.00002 -0.00008 -0.00004 0.00003 -0.00012 -0.00020 0.00016 0.00001 0.00014 0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00006 -0.00004 0.00012 0.00005 -0.00003 0.00010 -0.00008 0.00001 -0.00006 0.00026 0.00017 -0.00020 0.00011 -0.00014 -0.00020 0.00042 0.00056 0.00054 0.00051 0.00065 0.00063 0.00048 0.00063 0.00061 0.00030 0.00026 0.00030 0.00021 0.00016 0.00020 0.00028 0.00024 0.00028 -0.00021 -0.00008 -0.00020 -0.00007 -0.00045 -0.00032 -0.00014 -0.00022 -0.00025 -0.00013 -0.00021 -0.00024 -0.00009 -0.00017 -0.00020 0.00026 0.00066 0.00039 0.00013 0.00053 0.00026 0.00001 0.00016 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00008 0.00001 -0.00003 0.00001 0.00015 -0.00007 0.00003 0.00011 -0.00004 -0.00006 0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00008 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00005 0.00008 -0.00011 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00012 0.00003 0.00007 0.00006 -0.00009 0.00082 0.00086 0.00092 0.00075 0.00078 0.00084 0.00086 0.00090 0.00096 0.00020 0.00023 0.00026 0.00023 0.00026 0.00030 0.00026 0.00028 0.00032 -0.00039 -0.00029 -0.00043 -0.00033 -0.00044 -0.00034 -0.00015 -0.00014 -0.00013 -0.00017 -0.00016 -0.00015 -0.00022 -0.00021 -0.00020 0.00118 0.00123 0.00106 0.00108 0.00113 0.00096 0.00002 0.00016 0.00002 -0.00001 0.00002 -0.00011 -0.00008 -0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00007 -0.00001 0.00011 -0.00001 0.00007 0.00011 -0.00002 -0.00014 -0.00001 0.00003 -0.00009 -0.00020 0.00018 -0.00007 0.00017 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00005 0.00001 -0.00016 0.00015 0.00003 -0.00001 0.00008 -0.00007 0.00002 -0.00006 0.00030 0.00005 -0.00017 0.00018 -0.00008 -0.00029 0.00124 0.00142 0.00146 0.00125 0.00143 0.00147 0.00134 0.00153 0.00157 0.00051 0.00049 0.00057 0.00044 0.00042 0.00050 0.00054 0.00052 0.00060 -0.00060 -0.00037 -0.00063 -0.00041 -0.00089 -0.00066 -0.00029 -0.00036 -0.00038 -0.00030 -0.00037 -0.00039 -0.00031 -0.00038 -0.00041 0.00144 0.00189 0.00145 0.00121 0.00166 0.00123 2.38060 2.90987 2.92004 2.09172 2.09186 2.89609 2.10021 2.09995 2.91783 2.09701 2.09704 2.88607 2.09043 2.08905 2.09041 2.09125 2.09142 2.08045 1.96462 1.90700 1.90727 1.91818 1.91808 1.84482 1.99687 1.92923 1.93035 1.88325 1.88474 1.83123 1.96452 1.91026 1.91006 1.91066 1.91066 1.85442 2.12982 2.12004 2.03333 1.93611 1.94697 1.93600 1.88247 1.87709 1.88249 1.92905 1.92770 1.92384 1.86509 1.90913 1.90802 -3.13977 -1.00977 1.01059 -1.00359 1.12640 -3.13642 1.00718 3.13717 -1.12565 3.14077 -1.01358 1.01208 1.01090 3.13974 -1.11779 -1.01228 1.11656 -3.14097 0.00959 -3.13194 -2.14533 0.99633 2.16709 -0.97444 1.04314 -3.14095 -1.04190 -1.08547 1.01363 3.11268 -3.11169 -1.01259 1.08646 2.12460 -2.09831 0.01200 -1.01706 1.04322 -3.12965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.004099 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.213357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 5 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1.2597 1.5398 1.5452 1.1069 1.107 1.5326 1.1114 1.1112 1.544 1.1097 1.1097 1.5273 1.1062 1.1055 1.1062 1.1067 1.1067 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 3 4 4 4 14 14 15 5 5 5 17 17 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 14 15 16 15 16 16 17 18 19 18 19 19 112.565 109.2589 109.272 109.9049 109.9055 105.7007 114.4105 110.542 110.6121 107.8919 107.9915 104.9118 112.5581 109.4484 109.4383 109.4749 109.4758 106.2475 122.029 121.4782 116.4929 110.9294 111.5537 110.92 107.8612 107.5484 107.8617 110.5088 110.4458 110.2375 106.8516 109.3898 109.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 14 15 16 14 15 16 14 15 16 17 18 19 17 18 -179.9665 -57.9372 57.8187 -57.5733 64.456 -179.788 57.6301 179.6595 -64.5846 179.9237 -58.1018 57.9553 57.8953 179.8698 -64.0732 -58.0306 63.9439 -179.999 0.5838 -179.4255 -122.882 57.1087 124.2162 -55.7932 59.7838 -179.9425 -59.6744 -62.1757 58.0981 178.3661 -178.269 -57.9952 62.2728 121.6479 -120.3325 0.6045 -58.3428 59.6767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.797672 0.000000 2.418115 1.526914 0.000000 4.313427 1.527958 2.522740 0.000000 1.230049 2.533001 1.518577 3.884188 0.000000 5.189467 2.519809 3.875612 1.520361 5.052049 0.000000 2.386115 3.910498 2.567180 5.089053 1.506837 6.395549 0.000000 2.743531 1.097183 2.160296 2.161404 2.780155 2.762920 4.205161 0.000000 2.719077 1.097115 2.158447 2.159511 2.755370 2.737830 4.172529 1.760346 0.000000 3.099294 2.162032 1.095540 2.776732 2.128973 4.191631 2.801745 2.498235 3.066498 0.000000 3.110791 2.160760 1.095718 2.752152 2.126760 4.157951 2.779200 3.067359 2.511509 1.779466 0.000000 4.738433 2.162483 2.745933 1.096290 4.158320 2.144946 5.195509 3.068996 2.519352 3.101853 2.519533 0.000000 4.757038 2.161817 2.768607 1.096231 4.189764 2.147421 5.244810 2.503175 3.067023 2.571336 3.101162 1.765015 0.000000 5.187029 2.782763 4.188962 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0.24662 -0.01527 -0.00653 -0.00226 -1.14314 -0.61367 -0.31064 -0.91384 0.24918 -0.11468 -0.06378 -0.32812 0.01262 0.32662 2.36389 -0.08481 0.00736 0.08231 -0.18481 0.91730 -0.42701 -0.02345 -0.21769 -0.04669 -0.04198 0.00778 -0.13834 0.00123 -0.01135 -0.02423 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13250 0.85919 0.97633 0.85280 1.36020 1.08527 0.94182 0.43884 0.20068 0.34564 1.17425 0.81425 0.72629 0.59475 0.85483 0.88879 0.93475 0.03254 0.10349 0.22439 1.17423 0.81415 0.72882 0.61400 0.87613 0.90456 0.92124 0.06649 0.15733 0.22719 1.17426 0.81426 0.72553 0.58947 0.86604 0.88808 0.92184 0.04730 0.13715 0.19069 1.17465 0.81390 0.79607 0.32441 0.94188 0.87025 0.64329 0.05265 0.01820 0.15749 1.17422 0.81433 0.72679 0.67032 0.89397 0.90489 0.92461 0.16764 0.18922 0.23219 1.17417 0.81424 0.72992 0.69607 0.89997 0.93287 0.92557 0.17396 0.21499 0.20921 0.51602 0.26830 0.51589 0.27032 0.51282 0.25698 0.51295 0.25966 0.51960 0.28658 0.51959 0.28514 0.51521 0.27085 0.51617 0.26723 0.51523 0.27074 0.50961 0.25735 0.50955 0.25741 0.50896 0.23554 -0.2751 2.9829 0.0031 2.9956 -44.0911 -48.3504 -42.6513 5.0341 0.0484 -0.0104 0.9399 -3.3195 2.3796 5.0341 0.0484 -0.0104 23.3596 -1.8813 -0.2605 -1.4859 6.8632 -0.1056 5.8974 -1.5151 -0.0538 -0.1060 -1375.3062 -221.4398 -74.3190 -21.7735 0.4659 -10.1679 0.1261 0.0922 -0.0543 -279.1114 -239.2259 -41.5521 -0.0064 0.0066 -2.1311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.856679 0.000000 2.446165 1.539752 0.000000 4.390687 1.545212 2.566027 0.000000 1.259749 2.582675 1.532604 3.951937 0.000000 5.296423 2.569481 3.943842 1.544030 5.151951 0.000000 2.434915 3.973788 2.601869 5.167878 1.527268 6.507286 0.000000 2.775718 1.106898 2.172642 2.185759 2.813940 2.803766 4.256220 0.000000 2.783569 1.106952 2.172852 2.185808 2.814602 2.804856 4.251076 1.764573 0.000000 3.154108 2.192506 1.111425 2.811856 2.151921 4.251718 2.818986 2.550194 3.101206 0.000000 3.162084 2.193267 1.111248 2.811954 2.153100 4.253009 2.810700 3.101505 2.552221 1.762323 0.000000 4.826003 2.181959 2.796787 1.109691 4.234872 2.181264 5.285331 3.099573 2.544162 3.132414 2.584355 0.000000 4.821112 2.181844 2.795483 1.109712 4.233579 2.181291 5.288257 2.544853 3.099554 2.582717 3.129673 1.775375 0.000000 5.303502 2.833840 4.266424 2.197268 5.314287 1.106207 6.720933 3.160972 2.617098 4.814913 4.478010 2.546598 3.107307 0.000000 6.338135 3.534710 4.764120 2.204579 6.088498 1.105456 7.363843 3.821744 3.823019 4.939545 4.940808 2.529357 2.528733 1.787697 0.000000 5.297782 2.832837 4.264905 2.197148 5.312294 1.106205 6.722445 2.614830 3.161234 4.474504 4.814660 3.107213 2.547118 1.784741 1.787702 0.000000 3.164901 4.303094 2.866451 5.329344 2.177523 6.731935 1.106678 4.493983 4.821218 2.633349 3.158005 5.503557 5.216024 7.112859 7.512559 6.890937 0.000000 3.157299 4.302579 2.875380 5.334622 2.176769 6.732467 1.106739 4.825173 4.478661 3.188540 2.634625 5.218523 5.519183 6.883655 7.516235 7.114831 1.777564 0.000000 2.566240 4.751517 3.535388 6.073284 2.169712 7.319956 1.100871 4.894700 4.894861 3.813308 3.813439 6.248192 6.247009 7.457479 8.239698 7.455535 1.801554 1.801024 0.000000 7.2399741 1.0172546 0.9175889 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2130 LenP2D= 7724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.391765591408 -310.478611875275 -0.086846283867 -310.570502710716 -0.091890835441 -310.089123049802 0.481379660914 -310.588743965880 -0.499620916078 -310.637288705544 -0.048544739664 -310.637680066618 -0.000391361074 -310.637718125388 -0.000038058770 -310.637719799172 -0.000001673784 -310.637857087926 -0.000137288754 -310.637857114171 -0.000000026245 -310.637857116204 -0.000000002032 -310.637857144620 -0.000000028417 -310.637857145328 -0.000000000707 -310.637857145344 -0.000000000016 -310.637857145348 -0.000000000004 -310.637857145 16 3.094348069196e+02 -1.324083698168e+03 4.036574441100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10944842. IVT= 46224 IEndB= 46224 NGot= 402653184 MDV= 392636616 LenX= 392636616 LenY= 392627339 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08222601e-01 1.17358154e+00 1.22403077e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001371831 -0.043797087 -0.000144539 -0.000507036 0.005255516 0.000070868 -0.000690873 -0.012750247 0.000502052 0.000993755 -0.003582394 0.000005508 0.001474594 0.030904509 -0.000274553 -0.006059386 0.001373225 -0.000238523 0.005080724 -0.004057993 -0.000023250 0.000604716 -0.004439000 -0.003853624 0.000759227 -0.004488836 0.003978592 0.000244502 0.008569860 -0.004542758 0.000044373 0.008716394 0.004132161 0.000921421 0.006132444 0.005680664 0.000437069 0.006000536 -0.005883487 -0.000490092 -0.004837373 0.005313544 -0.007922560 0.001778680 0.000086751 -0.000792353 -0.005081574 -0.005105768 0.001402278 0.008636969 -0.004042744 0.001263902 0.008512403 0.004260667 0.004607570 -0.002846030 0.000078441 0.043797087 0.008322829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.642273032929 -310.642300983456 -0.000027950527 -310.642293958463 0.000007024993 -310.642301937895 -0.000007979432 -310.642302250319 -0.000000312424 -310.642302252942 -0.000000002623 -310.642302252972 -0.000000000030 -310.642302252976 -0.000000000004 -310.642302253 8 3.089927689106e+02 -1.314647631885e+03 3.992192548199e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10943808. IVT= 46224 IEndB= 46224 NGot= 402653184 MDV= 392636616 LenX= 392636616 LenY= 392627339 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= 4465 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 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 -18.753975 -9.989952 -9.906279 -9.900551 -9.891574 -9.888935 -9.879717 -0.948945 -0.726126 -0.688330 -0.652418 -0.580000 -0.518888 -0.469338 -0.429185 -0.410654 -0.396331 -0.390346 -0.363121 -0.359920 -0.347536 -0.325905 -0.315255 -0.299482 -0.291519 -0.285326 -0.278060 -0.197788 -0.061273 0.075612 0.085034 0.108359 0.113740 0.125510 0.142694 0.152150 0.158035 0.163336 0.163544 0.182316 0.185388 0.187670 0.206950 0.211857 0.239332 0.240709 0.246774 0.254954 0.259777 0.278951 0.297589 0.303458 0.323829 0.332008 0.347286 0.364689 0.397784 0.414805 0.433960 0.454048 0.463647 0.488678 0.505755 0.527421 0.622240 0.674649 0.753851 0.772607 0.845859 0.877001 0.886507 0.918148 0.970153 0.987135 0.997882 1.014115 1.053962 1.085896 1.101690 1.104295 1.121915 1.140281 1.191623 1.240920 1.297820 1.446174 1.624753 22.411697 22.531475 22.604058 22.615485 22.657628 22.674596 41.523008 29.117297 15.957761 15.956112 15.954832 15.959004 15.958164 15.957708 2.641795 1.399964 1.445366 1.386502 1.428179 1.267083 1.650716 0.879562 1.240983 0.957562 1.342837 0.985905 1.382252 1.306906 1.472833 1.288886 1.577477 1.325510 1.308116 1.035658 2.311414 2.019830 1.014901 1.003233 1.052562 1.194116 1.120727 0.907137 1.281401 1.024493 0.933548 1.122944 0.895860 1.207400 1.386120 1.014489 1.306790 1.600521 1.222291 1.490470 1.554017 1.254908 1.256852 1.128836 1.755939 1.390740 1.276429 1.556259 1.950203 2.139048 1.294048 2.669480 1.148381 2.537741 2.424781 2.809614 2.594503 2.068660 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13256 0.85915 0.97839 0.86750 1.35770 1.06550 0.93942 0.44669 0.21220 0.35393 1.17429 0.81427 0.72532 0.60743 0.84505 0.88396 0.93062 0.03399 0.10664 0.22012 1.17428 0.81417 0.72699 0.63327 0.86801 0.89636 0.91233 0.06532 0.16408 0.21766 1.17431 0.81429 0.72387 0.60904 0.85439 0.87993 0.91494 0.04842 0.14121 0.18327 1.17473 0.81392 0.79628 0.35124 0.93024 0.85802 0.63309 0.05240 0.00811 0.16550 1.17426 0.81436 0.72505 0.68511 0.88394 0.89774 0.91816 0.16764 0.19268 0.23315 1.17421 0.81427 0.72758 0.71234 0.89256 0.92292 0.91802 0.17598 0.21656 0.21098 0.51163 0.27662 0.51166 0.27715 0.50659 0.26869 0.50672 0.26907 0.51409 0.29616 0.51407 0.29631 0.51062 0.27705 0.51137 0.27403 0.51062 0.27701 0.50424 0.26322 0.50410 0.26286 0.50572 0.23851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.213038 -0.341696 -0.472459 -0.343671 0.216476 -0.692085 -0.765421 0.211752 0.211190 0.224722 0.224207 0.189754 0.189625 0.212323 0.214598 0.212366 0.232546 0.233041 0.255770 0.00000 -1.13639399e-01 1.22534705e+00 -2.27236863e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2888 3.1145 -0.0058 3.1279 -43.6445 -48.3346 -43.1461 5.6267 0.0006 0.0282 1.3972 -3.2929 1.8956 5.6267 0.0006 0.0282 22.7230 0.2087 -0.5869 -1.6675 8.2020 -0.2080 5.4681 -1.2890 -0.2477 0.0474 -1410.6930 -226.9184 -75.4580 -16.4893 0.2033 -7.9274 0.3643 0.0770 0.1317 -288.0820 -249.3596 -42.5264 0.2102 -0.0166 -2.0487 0 -310.6423023 6.89E-9 2.022E-5 1.0388125,-2.448175,1.4093626,4.1833097,0.0004724,0.0209832 C01 [X(C6H12O1)] -0.1136394 1.225347 -0.0022724 @ 0.000013997 -0.000004075 0.000012540 -0.000009308 -0.000022504 -0.000008052 0.000061666 0.000054006 -0.000040597 0.000006272 0.000013748 0.000003493 -0.000020629 0.000017844 0.000003604 0.000016603 -0.000015761 -0.000005907 -0.000062649 0.000051123 -0.000035531 -0.000000305 -0.000000890 0.000001637 -0.000015325 -0.000002662 0.000005433 -0.000015379 -0.000013614 0.000016081 -0.000004273 -0.000023493 0.000016078 -0.000003109 -0.000002406 0.000002521 -0.000003572 -0.000008351 -0.000002649 -0.000002946 -0.000004703 0.000000185 -0.000013689 0.000001888 0.000002385 -0.000006549 0.000001668 -0.000001906 0.000013058 -0.000006008 0.000014123 0.000018451 -0.000021853 0.000014100 0.000027684 -0.000013958 0.000002462 88.06360000000001 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138368 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12229.inp" -scrdir="/scratch/" chk=000138368-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 000138368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000083 0.000023 0.032134 0.008590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 295.7933015656 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.856679 0.000000 2.446165 1.539752 0.000000 4.390687 1.545212 2.566027 0.000000 1.259749 2.582676 1.532605 3.951938 0.000000 5.296423 2.569480 3.943841 1.544029 5.151951 0.000000 2.434916 3.973788 2.601870 5.167878 1.527268 6.507286 0.000000 2.775718 1.106898 2.172642 2.185759 2.813940 2.803765 4.256220 0.000000 2.783568 1.106952 2.172851 2.185807 2.814602 2.804856 4.251076 1.764573 0.000000 3.154108 2.192507 1.111425 2.811857 2.151922 4.251718 2.818986 2.550194 3.101206 0.000000 3.162085 2.193268 1.111248 2.811955 2.153101 4.253009 2.810700 3.101505 2.552221 1.762323 0.000000 4.826003 2.181959 2.796787 1.109691 4.234873 2.181264 5.285331 3.099573 2.544161 3.132415 2.584356 0.000000 4.821112 2.181844 2.795482 1.109712 4.233579 2.181291 5.288257 2.544852 3.099553 2.582717 3.129673 1.775375 0.000000 5.303501 2.833839 4.266424 2.197268 5.314287 1.106207 6.720933 3.160971 2.617098 4.814913 4.478011 2.546597 3.107307 0.000000 6.338136 3.534710 4.764120 2.204579 6.088499 1.105457 7.363843 3.821744 3.823019 4.939546 4.940809 2.529357 2.528734 1.787697 0.000000 5.297781 2.832836 4.264904 2.197148 5.312295 1.106205 6.722445 2.614829 3.161234 4.474505 4.814660 3.107213 2.547118 1.784740 1.787702 0.000000 3.164901 4.303094 2.866451 5.329344 2.177523 6.731934 1.106678 4.493983 4.821217 2.633348 3.158004 5.503557 5.216023 7.112858 7.512559 6.890937 0.000000 3.157299 4.302579 2.875380 5.334621 2.176769 6.732466 1.106739 4.825173 4.478660 3.188539 2.634625 5.218522 5.519183 6.883654 7.516235 7.114830 1.777564 0.000000 2.566241 4.751517 3.535389 6.073284 2.169711 7.319956 1.100872 4.894701 4.894861 3.813308 3.813439 6.248192 6.247009 7.457479 8.239699 7.455535 1.801554 1.801025 0.000000 C6H12O 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 88.06360000000001 AuxInfo=1/0/N:6,7,4,2,3,5,1/CRV:6.3,7.1/rA:19O1CCCC3CCHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 7.2399726 1.0172547 0.9175889 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= 2211 NPrTT= 10914 LenC2= 2130 LenP2D= 7724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.405405822665 -310.486212895323 -0.080807072659 -310.560898883431 -0.074685988107 -310.107641976959 0.453256906472 -310.599837864974 -0.492195888015 -310.640340339614 -0.040502474640 -310.642132771165 -0.001792431550 -310.642179783237 -0.000047012073 -310.642183465866 -0.000003682628 -310.642298432339 -0.000114966473 -310.642298436007 -0.000000003668 -310.642298459506 -0.000000023498 -310.642298482064 -0.000000022558 -310.642298483119 -0.000000001055 -310.642298483144 -0.000000000025 -310.642298483142 0.000000000002 -310.642298483 16 3.089927815635e+02 -1.314647631671e+03 3.992192500592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10943968. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10940649. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 8.41D+01 5.39D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 3.86D+01 2.05D+00. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 2.41D-02 2.19D-02. 56 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 2.49D-05 1.32D-03. 20 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 1.04D-09 3.85D-06. 2 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 1.03D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 249 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.075 1.858 67.664 -0.038 -0.008 53.488 98.093 -0.397 127.980 -0.069 -0.059 88.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.900S 2017-07-12T15:41:13.000+02:00 -18.75398 -9.98995 -9.90628 -9.90055 -9.89157 -9.88894 -9.87972 -0.94895 -0.72613 -0.68833 -0.65242 -0.58000 -0.51889 -0.46934 -0.42918 -0.41065 -0.39633 -0.39035 -0.36312 -0.35992 -0.34754 -0.32590 -0.31526 -0.29948 -0.29152 -0.28533 -0.27806 -0.19779 -0.06127 0.07561 0.08503 0.10836 0.11374 0.12551 0.14269 0.15215 0.15803 0.16333 0.16354 0.18232 0.18539 0.18767 0.20695 0.21186 0.23933 0.24071 0.24677 0.25495 0.25978 0.27895 0.29759 0.30346 0.32383 0.33201 0.34729 0.36469 0.39778 0.41480 0.43396 0.45405 0.46365 0.48868 0.50576 0.52742 0.62224 0.67465 0.75385 0.77260 0.84586 0.87700 0.88650 0.91815 0.97016 0.98714 0.99788 1.01412 1.05396 1.08590 1.10169 1.10430 1.12191 1.14028 1.19163 1.24092 1.29782 1.44617 1.62476 22.41170 22.53148 22.60406 22.61549 22.65763 22.67460 41.52301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.213038 -0.341699 -0.472454 -0.343661 0.216473 -0.692086 -0.765419 0.211752 0.211190 0.224721 0.224206 0.189753 0.189624 0.212322 0.214597 0.212365 0.232545 0.233040 0.255771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.213038 0.081243 -0.023527 0.035715 0.216473 -0.052803 -0.044063 0.00000 8.39166809e-02 -1.22774490e+00 1.68800829e-03 8.00754831e+01 1.85755169e+00 6.76641953e+01 -3.75746011e-02 -8.02746698e-03 5.34884728e+01 -64.7444 -8.6678 -0.0005 0.0007 0.0010 11.4278 25.8868 66.8072 73.6635 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 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 -64.1599 65.4229 73.5865 118.5618 124.2645 224.0900 286.3790 306.3065 445.3955 458.7508 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