Gaussian 09 GINC-KIMIK2068 CBGUSER 000182705 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13646.inp" -scrdir="/scratch/" chk=000182705.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 6 6 6 7 7 8 8 4 5 4 5 9 10 6 7 11 12 13 8 14 15 16 1.209 1.2107 1.5174 1.5208 1.1101 1.1126 1.4963 1.4849 1.1012 1.0998 1.0992 1.3327 1.096 1.0836 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 1 1 3 2 2 3 4 4 4 11 11 12 5 5 8 7 7 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 3 6 6 3 7 7 11 12 13 12 13 13 8 14 14 15 16 16 112.0708 111.5354 109.3783 109.2778 108.9361 105.3986 121.1082 123.1179 115.7738 120.3221 124.084 115.5903 111.3553 112.1755 111.6444 107.5678 106.9395 106.8689 121.5706 115.8519 122.5774 123.1673 122.8305 114.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 10 10 4 4 9 9 10 10 1 1 1 3 3 3 2 2 3 3 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 1 6 1 6 1 6 2 7 2 7 2 7 11 12 13 11 12 13 8 14 8 14 15 16 15 16 83.8676 -96.025 -153.2445 26.8629 -37.0509 143.0565 120.5972 -60.0633 -3.5587 175.7807 -118.2291 61.1104 -9.574 -130.1939 109.8804 170.3162 49.6963 -70.2295 8.7654 -171.1151 -170.5462 9.5734 179.9412 -0.0808 -0.1865 179.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2022 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.74D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00140 0.00536 0.00803 0.02210 0.02537 0.02804 0.03074 0.03583 0.05214 0.06239 0.07035 0.07422 0.09160 0.12348 0.14853 0.15132 0.16001 0.16021 0.16037 0.16244 0.17243 0.22053 0.24189 0.24660 0.25065 0.25250 0.29804 0.31932 0.32266 0.32575 0.32927 0.33638 0.33678 0.33844 0.34175 0.34920 0.35330 0.37038 0.60194 0.87532 0.99304 RFO step: Lambda=-3.25025289D-08. 1 2 3 0.00167251 0.00000225 0.00000000 0.00000208 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.37657 2.38992 2.92132 2.91425 2.08290 2.08427 2.86978 2.82291 2.07998 2.08929 2.09286 2.57130 2.07296 2.06953 2.07273 1.90725 1.92451 1.88645 1.88587 1.92426 1.93556 2.10887 2.15214 2.02188 2.10837 2.15035 2.02398 1.93068 1.92883 1.91211 1.92782 1.90040 1.86253 2.12428 2.04027 2.11863 2.12620 2.09559 2.06139 1.65464 -1.46176 -2.55812 0.60866 -0.43975 2.72704 1.73765 -1.37152 -0.35669 2.81733 -2.47455 0.69946 -0.20196 -2.34257 1.89319 2.91375 0.77314 -1.27430 0.09524 -3.04331 -3.07964 0.06500 -3.14066 0.00252 -0.00225 3.14093 0.00006 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00002 0.00020 -0.00006 0.00001 0.00000 0.00002 0.00004 -0.00003 0.00006 0.00002 0.00003 0.00004 0.00002 -0.00048 0.00022 0.00000 0.00006 -0.00002 0.00021 0.00000 -0.00004 0.00004 0.00008 0.00015 -0.00024 -0.00005 0.00031 -0.00014 0.00000 -0.00027 0.00014 0.00004 -0.00003 -0.00001 -0.00002 0.00012 -0.00010 -0.00046 -0.00056 -0.00056 -0.00065 -0.00016 -0.00026 0.00086 0.00107 0.00085 0.00105 0.00056 0.00076 -0.00244 -0.00262 -0.00289 -0.00234 -0.00252 -0.00279 0.00140 0.00120 0.00119 0.00099 -0.00033 0.00013 -0.00012 0.00034 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00002 0.00010 -0.00001 -0.00002 0.00007 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00032 0.00051 0.00021 0.00041 0.00035 0.00055 -0.00013 -0.00021 -0.00003 -0.00011 -0.00010 -0.00018 -0.00027 -0.00031 -0.00029 -0.00047 -0.00051 -0.00050 0.00034 0.00043 0.00042 0.00051 0.00035 -0.00040 0.00025 -0.00050 0.00009 -0.00008 0.00000 0.00025 -0.00005 -0.00004 0.00002 0.00004 0.00003 -0.00004 0.00005 0.00000 0.00002 0.00003 0.00001 -0.00061 0.00020 0.00010 0.00005 -0.00003 0.00028 0.00003 -0.00004 0.00001 0.00008 0.00016 -0.00025 -0.00001 0.00026 -0.00020 0.00004 -0.00027 0.00018 0.00003 -0.00005 0.00001 0.00002 0.00012 -0.00014 -0.00015 -0.00004 -0.00035 -0.00024 0.00019 0.00029 0.00073 0.00086 0.00082 0.00094 0.00046 0.00059 -0.00271 -0.00293 -0.00318 -0.00281 -0.00303 -0.00329 0.00174 0.00163 0.00161 0.00150 0.00002 -0.00027 0.00013 -0.00016 2.37666 2.38984 2.92132 2.91450 2.08285 2.08423 2.86979 2.82295 2.08001 2.08924 2.09291 2.57130 2.07298 2.06957 2.07274 1.90664 1.92471 1.88655 1.88592 1.92423 1.93584 2.10890 2.15210 2.02189 2.10844 2.15051 2.02374 1.93066 1.92908 1.91191 1.92786 1.90013 1.86272 2.12432 2.04022 2.11864 2.12622 2.09571 2.06125 1.65449 -1.46181 -2.55847 0.60842 -0.43956 2.72733 1.73838 -1.37067 -0.35587 2.81827 -2.47409 0.70005 -0.20466 -2.34549 1.89000 2.91094 0.77011 -1.27758 0.09698 -3.04167 -3.07803 0.06651 -3.14064 0.00225 -0.00212 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.006026 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.579940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 4 5 6 6 6 7 7 8 8 4 5 4 5 9 10 6 7 11 12 13 8 14 15 16 1.2576 1.2647 1.5459 1.5422 1.1022 1.1029 1.5186 1.4938 1.1007 1.1056 1.1075 1.3607 1.097 1.0951 1.0968 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 4 5 5 9 1 1 3 2 2 3 4 4 4 11 11 12 5 5 8 7 7 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 3 6 6 3 7 7 11 12 13 12 13 13 8 14 14 15 16 16 109.2772 110.2661 108.0857 108.0524 110.2522 110.8996 120.8294 123.3085 115.8453 120.8005 123.206 115.9658 110.6197 110.5138 109.5556 110.4561 108.8849 106.7154 121.7125 116.8989 121.3884 121.8222 120.0686 118.1092 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 10 10 4 4 9 9 10 10 1 1 1 3 3 3 2 2 3 3 5 5 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 1 6 1 6 1 6 2 7 2 7 2 7 11 12 13 11 12 13 8 14 8 14 15 16 15 94.8037 -83.7527 -146.5698 34.8738 -25.1958 156.2478 99.5598 -78.5825 -20.4368 161.4208 -141.7813 40.0764 -11.5712 -134.2191 108.4715 166.9455 44.2976 -73.0118 5.4568 -174.3686 -176.4502 3.7244 -179.9465 0.1446 -0.129 -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 0 104.063 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.277967 0.000000 2.379061 2.374451 0.000000 1.209030 3.444974 1.517395 0.000000 3.179526 1.210715 1.520848 2.519867 0.000000 2.382750 3.982045 2.552627 1.496302 3.421319 0.000000 3.173045 2.384443 2.543345 3.058944 1.484858 4.191643 0.000000 4.433745 2.868826 3.782377 4.352110 2.460314 5.368795 1.332743 0.000000 3.247591 2.499430 1.110086 2.184357 2.158710 2.651910 3.476306 4.599915 0.000000 2.597141 3.075061 1.112612 2.158877 2.156180 3.408103 2.811774 4.024833 1.768081 0.000000 2.563568 4.882467 3.495831 2.156782 4.259502 1.101232 4.769041 5.898702 3.731919 4.266970 0.000000 3.163655 3.487459 2.777603 2.165784 3.232809 1.099760 4.141512 5.156817 2.720997 3.820627 1.775749 0.000000 3.055841 4.513004 2.920255 2.158784 4.051028 1.099165 5.004093 6.221610 2.662333 3.630309 1.768114 1.766124 0.000000 2.461448 3.302838 2.654961 2.752850 2.196635 4.052288 1.095982 2.133152 3.738632 2.727407 4.469524 4.264675 4.880175 0.000000 4.916579 3.951110 4.667072 5.063717 3.467564 6.133453 2.128480 1.083565 5.568750 4.800042 6.535013 5.995037 7.039190 2.515722 0.000000 5.253415 2.647086 4.207545 4.967201 2.722595 5.825130 2.128682 1.087741 4.823177 4.543307 6.442239 5.434034 6.626029 3.112824 1.821035 0.000000 3.4732466 1.3492514 1.1020768 -9.91745 -9.91538 -9.90554 -0.99787 -0.99110 -0.73922 -0.71655 -0.67262 -0.58113 -0.50608 -0.47474 -0.45797 -0.43865 -0.41996 -0.40401 -0.39304 -0.37525 -0.36962 -0.35248 -0.34105 -0.33206 -0.32832 -0.26273 -0.22387 -0.20906 -0.10511 -0.06604 0.00996 0.08248 0.10733 0.11746 0.12234 0.12515 0.13352 0.15232 0.15614 0.16862 0.18431 0.20286 0.22054 0.22755 0.23903 0.24979 0.27369 0.28868 0.30984 0.32018 0.32978 0.33803 0.35452 0.38879 0.39780 0.40968 0.43039 0.44845 0.47605 0.49984 0.51474 0.54900 0.55864 0.59469 0.62296 0.71053 0.71572 0.74327 0.78437 0.79264 0.84028 0.85879 0.90747 0.92863 0.94021 1.00163 1.04602 1.06560 1.10805 1.12562 1.16518 1.18061 1.30293 1.35792 1.62920 1.64127 22.31945 22.44798 22.51965 22.61157 22.63103 22.69134 41.51724 41.52480 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 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 -18.77038 -18.76616 -10.00495 -10.00038 -9.91992 -9.91745 -9.91538 -9.90554 -0.99787 -0.99110 -0.73922 -0.71655 -0.67262 -0.58113 -0.50608 -0.47474 -0.45797 -0.43865 -0.41996 -0.40401 -0.39304 -0.37525 -0.36962 -0.35248 -0.34105 -0.33206 -0.32832 -0.26273 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13246 0.85921 0.97556 0.83859 1.23423 1.06093 1.10832 0.40541 0.36072 0.19903 1.13246 0.85920 0.97743 0.83060 1.21177 1.07377 1.11552 0.40388 0.34353 0.21966 1.17421 0.81410 0.72803 0.69488 0.88853 0.89815 0.93050 0.13003 0.17240 0.17390 1.17461 0.81392 0.79886 0.30934 0.86191 0.73791 0.87693 0.06490 0.10992 0.01786 1.17457 0.81388 0.79548 0.32594 0.84573 0.76699 0.88254 0.07825 0.10933 0.04760 1.17417 0.81428 0.72922 0.69962 0.89539 0.91578 0.94425 0.16780 0.20254 0.24504 1.17440 0.81408 0.76407 0.44828 0.89429 0.80572 0.92608 0.02971 0.17840 0.10724 1.17446 0.81416 0.76478 0.60886 0.89906 0.74369 0.96469 0.14014 0.19510 0.22396 0.50499 0.25063 0.49955 0.24196 0.50598 0.23779 0.50547 0.24183 0.50501 0.24403 0.51010 0.21942 0.51736 0.25271 0.51210 0.23833 0.4800 -0.2965 -0.0458 0.5661 -39.1554 -45.5797 -57.8184 -1.3116 -6.7155 3.5860 8.3624 1.9382 -10.3006 -1.3116 -6.7155 3.5860 -0.4104 63.7432 2.9134 2.3122 29.1924 0.8021 -2.3743 29.3087 -5.2052 4.0929 -828.6911 -225.5305 -379.2677 38.4357 -56.6811 73.8881 16.0780 -76.5814 25.4762 -190.3838 -209.4899 -99.1807 13.8856 -18.2748 30.0111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.303577 0.000000 2.442152 2.444389 0.000000 1.257625 3.335635 1.545895 0.000000 3.291811 1.264690 1.542155 2.518361 0.000000 2.446509 3.626893 2.596703 1.518621 3.307013 0.000000 3.496504 2.429031 2.574298 3.237685 1.493817 4.289257 0.000000 4.735491 2.905283 3.845104 4.488432 2.493956 5.360467 1.360674 0.000000 3.273429 2.559743 1.102225 2.187489 2.155606 2.706459 3.465601 4.616973 0.000000 2.575178 3.260343 1.102948 2.159841 2.184557 3.477712 2.719134 4.033728 1.816246 0.000000 2.605402 4.486242 3.527957 2.166792 4.133559 1.100677 4.884805 5.886361 3.777926 4.307980 0.000000 3.230741 2.946506 2.757167 2.169174 2.997081 1.105604 4.112527 4.994111 2.742089 3.809543 1.812304 0.000000 3.089488 4.184449 2.957452 2.158393 3.945355 1.107494 5.086234 6.216324 2.696435 3.751447 1.796422 1.775739 0.000000 3.005386 3.366615 2.697452 3.125906 2.217553 4.422521 1.096965 2.146993 3.739858 2.497984 4.912146 4.513387 5.202740 0.000000 5.278210 3.999475 4.723600 5.253056 3.501789 6.214057 2.149940 1.095149 5.579213 4.754937 6.635178 5.929613 7.114002 2.509477 0.000000 5.421855 2.614521 4.231788 4.961238 2.714578 5.593634 2.133079 1.096840 4.803126 4.605112 6.172325 5.021682 6.411392 3.116716 1.879977 0.000000 3.3627991 1.3041501 1.0850813 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2013 LenP2D= 7475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.141293607284 -383.210097680060 -0.068804072775 -383.288213103586 -0.078115423526 -382.922620735576 0.365592368010 -383.323402418002 -0.400781682426 -383.352871683641 -0.029469265639 -383.354592049751 -0.001720366110 -383.354635849522 -0.000043799771 -383.354640668592 -0.000004819070 -383.354649306378 -0.000008637787 -383.354649349272 -0.000000042894 -383.354649338432 0.000000010840 -383.354649357619 -0.000000019187 -383.354649358830 -0.000000001211 -383.354649358837 -0.000000000007 -383.354649358852 -0.000000000015 -383.354649359 16 3.821161540183e+02 -1.595759488388e+03 4.803797448485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812881. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88850936e-01 -1.16658066e-01 -1.80285416e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012856931 -0.006914300 0.077392017 -0.015089052 0.030057319 -0.071527639 0.006166120 -0.023567047 -0.012287375 0.011445907 0.001297940 -0.059955618 0.009143585 -0.023133739 0.054950284 0.014603671 0.013448735 -0.000170172 0.020159725 -0.011232360 0.008978915 -0.024592676 0.014004249 -0.001292323 -0.002200754 0.006002676 0.002486025 -0.000346474 0.005179955 0.004494217 -0.001112397 -0.000709204 0.002735070 -0.002906553 0.000575680 -0.004439907 0.000707902 -0.004810523 -0.003520597 -0.002300700 -0.000292010 0.001229521 -0.002844647 0.000136183 0.009415092 0.002023273 -0.000043554 -0.008487509 0.077392017 0.021755139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.365744938741 -383.365761985923 -0.000017047182 -383.365761937658 0.000000048265 -383.365762053243 -0.000000115585 -383.365762103271 -0.000000050028 -383.365762106070 -0.000000002799 -383.365762106187 -0.000000000117 -383.365762106230 -0.000000000043 -383.365762106230 0.000000000000 -383.365762106 9 3.815319984568e+02 -1.584016415496e+03 4.749034631374e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812196. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.771610 -18.769236 -10.009833 -10.006943 -9.929791 -9.928678 -9.923083 -9.908758 -0.968565 -0.962192 -0.737266 -0.714385 -0.668732 -0.582646 -0.500760 -0.477701 -0.453525 -0.431159 -0.420458 -0.400279 -0.388933 -0.369522 -0.361165 -0.351954 -0.340349 -0.334508 -0.322168 -0.261871 -0.223747 -0.211304 -0.117677 -0.074483 0.000163 0.082166 0.099437 0.104267 0.118114 0.121258 0.129457 0.146465 0.153259 0.161966 0.175319 0.200386 0.207323 0.220272 0.225514 0.254944 0.266115 0.280523 0.294453 0.302052 0.323484 0.339114 0.352148 0.376016 0.389764 0.405109 0.419368 0.444250 0.465014 0.483293 0.492244 0.504236 0.536733 0.558569 0.630855 0.721682 0.727964 0.743323 0.765879 0.774391 0.835691 0.848878 0.903452 0.926903 0.942354 1.015648 1.048444 1.062128 1.094751 1.128141 1.152303 1.168606 1.271231 1.325596 1.619905 1.660727 22.310836 22.436285 22.516886 22.595148 22.617674 22.663583 41.506614 41.525819 29.117140 29.117146 15.957889 15.957207 15.955810 15.955531 15.953964 15.954782 2.619275 2.658595 1.647271 1.546896 1.445076 1.528161 1.668676 1.420990 1.112591 1.263686 1.427123 1.221051 1.833983 1.503657 1.446092 1.570363 1.571009 1.469434 1.801929 1.373950 2.326165 2.340558 1.754499 2.019471 1.773665 1.201117 1.228866 1.130684 1.169815 1.264077 1.138314 1.253053 1.208986 1.308456 1.314246 1.218764 0.996923 1.236949 1.470212 1.388244 1.321946 1.382646 1.411811 1.482010 1.777028 1.819768 1.618874 2.584596 2.390309 1.637438 1.737486 2.291478 2.021878 2.346261 2.190025 2.883450 2.264204 2.980084 2.052348 2.571972 2.442476 2.537378 2.671250 2.720790 2.650925 2.725707 2.976973 2.881903 3.104526 2.745662 2.832446 2.545352 2.635416 2.705666 2.543429 2.597451 2.656012 2.799579 5.079531 5.148001 57.412307 57.403464 57.400957 57.375577 57.397143 57.395128 105.846333 105.844369 3.815319984568D+02 PT636.700S 2017-10-16T19:46:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.174471 -0.167823 -0.604710 0.233846 0.159678 -0.788086 -0.142266 -0.528909 0.244381 0.258492 0.256229 0.252702 0.250958 0.270484 0.229924 0.249569 0.00000 -9.92868 -9.92308 -9.90876 -0.96857 -0.96219 -0.73727 -0.71439 -0.66873 -0.58265 -0.50076 -0.47770 -0.45352 -0.43116 -0.42046 -0.40028 -0.38893 -0.36952 -0.36117 -0.35195 -0.34035 -0.33451 -0.32217 -0.26187 -0.22375 -0.21130 -0.11768 -0.07448 0.00016 0.08217 0.09944 0.10427 0.11811 0.12126 0.12946 0.14646 0.15326 0.16197 0.17532 0.20039 0.20732 0.22027 0.22551 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0.98166 0.24447 -0.38201 -0.45474 -0.16572 -0.13332 -0.30251 0.33451 0.71723 -2.82503 -0.54558 -2.41733 -0.00521 0.04528 -0.07894 0.01024 -0.04697 -0.00017 0.01688 0.08030 -0.00034 0.01485 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13256 0.85913 0.98004 0.85904 1.21310 1.07929 1.06882 0.41768 0.37568 0.21288 1.13256 0.85913 0.97954 0.85708 1.21560 1.08001 1.06446 0.42722 0.33602 0.25708 1.17425 0.81411 0.72898 0.70187 0.87756 0.88845 0.93314 0.13165 0.15047 0.18561 1.17473 0.81393 0.79951 0.34307 0.82492 0.73935 0.85576 0.07755 0.12252 0.01913 1.17468 0.81390 0.79425 0.36501 0.83836 0.77666 0.83166 0.08665 0.09132 0.05357 1.17420 0.81431 0.72838 0.70471 0.89542 0.90729 0.93739 0.17066 0.18989 0.23235 1.17445 0.81411 0.76454 0.47245 0.86626 0.83970 0.89416 0.04799 0.16367 0.11313 1.17452 0.81419 0.76712 0.61176 0.86821 0.78629 0.92395 0.15422 0.17403 0.22216 0.50595 0.24927 0.50531 0.23968 0.50546 0.23962 0.50244 0.23548 0.50159 0.25519 0.51134 0.23780 0.51139 0.26036 0.50663 0.24142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.198228 -0.208699 -0.586094 0.229523 0.173949 -0.754594 -0.150461 -0.496457 0.244778 0.255013 0.254916 0.262081 0.243216 0.250864 0.228249 0.251945 0.00000 -1.50295044e-01 -2.06828884e-01 -1.16226273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3820 -0.5257 -0.2954 0.7138 -39.2722 -45.7859 -57.7882 -0.5737 -7.4408 4.1549 8.3433 1.8295 -10.1728 -0.5737 -7.4408 4.1549 -9.7104 64.9749 -5.5049 -2.0491 30.7119 -2.2155 -9.7051 27.8301 -6.2609 7.1819 -852.6185 -256.0287 -362.8676 48.4622 -66.3889 81.1548 32.6894 -70.4655 48.1996 -197.6129 -211.7247 -102.2042 20.8758 -19.5736 37.3093 0 -383.3657621 9.852E-9 2.543E-5 6.2030249,1.3601944,-7.5632192,-0.4265563,-5.5320437,3.0890804 C01 [X(C6H8O2)] -0.150295 -0.2068289 -0.1162263 @ 0.000002830 -0.000001438 0.000062760 0.000002619 -0.000014853 0.000028228 0.000029081 -0.000100937 -0.000019798 -0.000003598 0.000020219 -0.000041197 -0.000014563 0.000067320 -0.000060336 -0.000007288 0.000018762 -0.000018510 -0.000000137 -0.000013326 0.000031210 0.000006591 -0.000026865 -0.000007465 -0.000004169 0.000014196 0.000006798 -0.000000164 0.000015822 0.000007944 -0.000000108 0.000011178 -0.000004766 -0.000004133 0.000004549 -0.000005939 0.000006412 -0.000000955 0.000002047 0.000010832 0.000003849 0.000008858 -0.000011839 0.000001218 0.000006856 -0.000012364 0.000001261 0.000003308 104.063 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182705 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14332.inp" -scrdir="/scratch/" chk=000182705-Freq.chk nprocshared=4 mem=3GB #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 000182705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000033 0.100474 0.042356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.242895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 344.2151771703 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.303577 0.000000 2.442153 2.444389 0.000000 1.257626 3.335635 1.545896 0.000000 3.291812 1.264690 1.542156 2.518361 0.000000 2.446509 3.626893 2.596703 1.518619 3.307012 0.000000 3.496504 2.429032 2.574298 3.237686 1.493818 4.289257 0.000000 4.735491 2.905284 3.845104 4.488432 2.493956 5.360466 1.360673 0.000000 3.273430 2.559743 1.102225 2.187489 2.155606 2.706460 3.465602 4.616973 0.000000 2.575179 3.260343 1.102948 2.159841 2.184558 3.477711 2.719135 4.033728 1.816246 0.000000 2.605402 4.486242 3.527957 2.166791 4.133559 1.100677 4.884805 5.886361 3.777927 4.307980 0.000000 3.230741 2.946505 2.757168 2.169173 2.997081 1.105605 4.112527 4.994111 2.742089 3.809543 1.812304 0.000000 3.089489 4.184449 2.957453 2.158393 3.945355 1.107494 5.086234 6.216324 2.696435 3.751447 1.796422 1.775739 0.000000 3.005386 3.366616 2.697452 3.125907 2.217554 4.422521 1.096965 2.146992 3.739859 2.497985 4.912147 4.513387 5.202741 0.000000 5.278210 3.999475 4.723600 5.253056 3.501789 6.214056 2.149940 1.095149 5.579213 4.754937 6.635177 5.929612 7.114001 2.509477 0.000000 5.421855 2.614521 4.231787 4.961238 2.714577 5.593633 2.133079 1.096840 4.803125 4.605112 6.172325 5.021681 6.411392 3.116716 1.879977 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/CRV:1.3,3.3,5.3,6.3,7.1,8.1/rA:16O1O1CC3C3CC3C3HHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s7;s3;s3;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.3627986 1.3041502 1.0850812 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= 2080 NPrTT= 10632 LenC2= 2013 LenP2D= 7475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.150628128583 -383.212821040518 -0.062192911936 -383.288287949944 -0.075466909425 -382.902492858275 0.385795091669 -383.336498139628 -0.434005281353 -383.361395763716 -0.024897624088 -383.365619161119 -0.004223397404 -383.365749740604 -0.000130579485 -383.365757018510 -0.000007277906 -383.365757476750 -0.000000458240 -383.365756651319 0.000000825432 -383.365756710498 -0.000000059180 -383.365756695226 0.000000015272 -383.365756718167 -0.000000022941 -383.365756721233 -0.000000003066 -383.365756721256 -0.000000000023 -383.365756721278 -0.000000000023 -383.365756721279 -0.000000000001 -383.365756721 18 3.815320102758e+02 -1.584016456017e+03 4.749035118492e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11812356. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11806137. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 1.79D+02 7.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 8.99D+01 1.54D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 8.67D-02 3.99D-02. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 5.14D-05 8.28D-04. 27 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 4.50D-09 8.64D-06. 3 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 4.83D-13 1.17D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.691 -1.451 72.497 -7.479 -0.161 49.069 153.423 11.047 163.637 -21.632 -0.484 77.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT256.800S 2017-10-16T19:47:48.000+02:00 -18.77160 -18.76923 -10.00983 -10.00694 -9.92979 -9.92868 -9.92309 -9.90876 -0.96856 -0.96219 -0.73727 -0.71439 -0.66873 -0.58265 -0.50076 -0.47770 -0.45352 -0.43116 -0.42046 -0.40028 -0.38893 -0.36952 -0.36116 -0.35195 -0.34035 -0.33451 -0.32216 -0.26187 -0.22374 -0.21130 -0.11767 -0.07448 0.00017 0.08218 0.09945 0.10426 0.11811 0.12125 0.12947 0.14647 0.15326 0.16196 0.17532 0.20039 0.20732 0.22031 0.22553 0.25497 0.26612 0.28052 0.29445 0.30210 0.32347 0.33911 0.35219 0.37602 0.38977 0.40511 0.41936 0.44424 0.46503 0.48328 0.49224 0.50425 0.53672 0.55858 0.63086 0.72166 0.72799 0.74329 0.76588 0.77438 0.83572 0.84887 0.90345 0.92691 0.94235 1.01566 1.04846 1.06212 1.09475 1.12814 1.15230 1.16860 1.27124 1.32557 1.61994 1.66072 22.31084 22.43629 22.51689 22.59514 22.61766 22.66359 41.50662 41.52582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.198288 -0.208758 -0.586152 0.229576 0.174065 -0.754624 -0.150494 -0.496514 0.244799 0.255029 0.254922 0.262100 0.243220 0.250901 0.228242 0.251975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.198288 -0.208758 -0.086324 0.229576 0.174065 0.005618 0.100407 -0.016297 0.00000 1.20260057e-01 3.36188150e-02 2.51529028e-01 9.36913179e+01 -1.45133204e+00 7.24968313e+01 -7.47936394e+00 -1.61003968e-01 4.90690521e+01 -14.9238 -9.3589 -0.0005 0.0004 0.0006 3.6665 16.0406 48.8313 91.7542 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 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 10.6805 48.7762 91.7452 146.9179 154.3622 253.0981 342.4841 418.6643 462.6020 481.5162 535.4701 623.7747 720.7661 786.4349 826.1023 903.4475 980.6204 1004.7722 1006.3954 1020.2232 1061.9243 1088.7727 1157.2349 1231.1331 1241.3855 1298.3078 1372.6052 1411.2467 1439.6799 1449.6586 1451.2259 1577.2512 1627.7049 1646.4221 2981.6769 3032.1858 3065.0927 3099.1767 3113.9745 3126.0737 3135.9674 3215.7848 4.5131 4.3680 3.0855 1.4871 1.7323 3.3223 3.4561 2.4867 2.0448 3.2397 2.6454 2.4502 3.2608 2.8002 3.1616 1.8197 1.8247 1.4046 1.0827 1.8572 1.6687 1.7088 2.6141 1.3357 1.9573 1.3981 1.2482 1.2317 1.0793 1.0569 1.0792 9.2901 5.5447 5.9125 1.0376 1.0568 1.0954 1.0589 1.1067 1.1008 1.0958 1.1159 0.0003 0.0061 0.0153 0.0189 0.0243 0.1254 0.2388 0.2568 0.2578 0.4426 0.4469 0.5617 0.9981 1.0204 1.2712 0.8751 1.0338 0.8355 0.6461 1.1389 1.1087 1.1935 2.0626 1.1928 1.7771 1.3885 1.3856 1.4453 1.3180 1.3086 1.3391 13.6167 8.6552 9.4429 5.4350 5.7249 6.0631 5.9926 6.3230 6.3383 6.3494 6.7994 8.9089 7.9072 0.8515 0.8192 1.0027 4.2288 2.7314 4.1867 0.3937 9.6858 17.0708 11.5488 3.5362 3.5237 2.1725 30.6235 13.8596 22.8093 58.7164 8.9411 30.5930 46.8323 298.6169 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