Gaussian 09 GINC-KIMIK2034 CBGUSER 000191696 EM64L-G09RevD.01 19-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 96.041 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22668.inp" -scrdir="/scratch/" chk=000191696.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 4 5 6 14 7 15 5 6 8 7 9 10 11 12 13 1.4647 1.4647 1.4297 0.9822 1.4296 0.9823 1.5055 1.5157 1.0966 1.5157 1.0966 1.1065 1.1093 1.1065 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 10 3 3 3 5 5 12 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 15 6 8 6 8 8 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 110.2586 110.2585 115.4578 113.7178 120.5497 120.653 114.6381 115.4532 113.7187 120.5462 120.6556 114.6409 109.8062 110.1359 103.0202 111.9628 111.6029 109.9555 109.8074 110.1377 103.0219 111.9602 111.6042 109.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 6 6 8 8 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 9 9 9 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 10 11 5 12 13 7 9 7 9 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 13 -69.2611 54.4804 171.7312 -69.2606 54.4798 171.7288 153.6161 -2.2427 -2.2367 -158.0955 112.5241 -10.1432 -133.8875 -179.8066 57.5261 -66.2182 -22.5851 -145.2524 91.0033 112.5269 -10.1418 -133.8812 -179.8089 57.5224 -66.217 -22.5817 -145.2505 91.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1647 LenP2D= 6191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.31D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00556 0.00943 0.01299 0.02209 0.02272 0.03660 0.05074 0.05097 0.05881 0.06356 0.11544 0.11878 0.13104 0.13824 0.13855 0.14432 0.15490 0.15557 0.16001 0.18981 0.21453 0.21860 0.22064 0.28729 0.28773 0.30726 0.30780 0.32608 0.32677 0.32968 0.32975 0.33343 0.34060 0.34176 0.41041 0.45131 0.50666 0.50953 RFO step: Lambda=-1.04364181D-07. 1 2 0.00105962 0.00000070 0.00000297 0.00000294 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 D27 D28 2.88225 2.88245 2.77271 1.87377 2.77272 1.87379 2.82928 2.86036 2.07608 2.86016 2.07602 2.09770 2.08565 2.09761 2.08563 1.88575 1.88581 1.99011 1.96311 2.12609 2.07333 2.01935 1.99017 1.96281 2.12646 2.07248 2.01985 1.93951 1.94504 1.82929 1.91427 1.93121 1.90295 1.93953 1.94499 1.82929 1.91446 1.93106 1.90293 -1.01731 1.12347 -3.10391 -1.01820 1.12281 -3.10462 2.73809 -0.00952 -0.00934 -2.75695 1.32650 -0.83195 -2.93198 2.53359 0.37514 -1.72489 -0.99079 3.13395 1.03392 1.32417 -0.83437 -2.93440 2.53123 0.37270 -1.72734 -0.99326 3.13139 1.03136 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00005 0.00006 -0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00009 0.00007 0.00008 -0.00024 -0.00001 0.00005 0.00000 0.00005 0.00008 -0.00008 0.00009 -0.00006 -0.00025 -0.00029 0.00034 0.00015 -0.00039 0.00029 -0.00015 0.00036 0.00012 -0.00038 0.00031 -0.00017 0.00026 -0.00002 -0.00004 -0.00012 -0.00022 0.00012 0.00024 0.00001 -0.00002 -0.00015 -0.00018 0.00012 -0.00020 -0.00017 -0.00006 -0.00009 -0.00011 0.00002 -0.00127 -0.00060 -0.00057 0.00010 0.00088 0.00080 0.00086 0.00101 0.00094 0.00100 0.00044 0.00036 0.00042 0.00077 0.00071 0.00078 0.00092 0.00086 0.00093 0.00039 0.00032 0.00039 0.00011 0.00013 0.00011 0.00003 0.00009 0.00005 0.00018 0.00006 0.00000 0.00009 0.00000 -0.00011 0.00013 -0.00010 0.00011 0.00008 0.00008 0.00011 0.00002 -0.00005 0.00008 -0.00008 -0.00001 0.00007 -0.00003 0.00006 -0.00005 0.00003 -0.00007 0.00010 0.00000 -0.00010 0.00005 0.00001 -0.00012 0.00012 0.00007 -0.00012 0.00003 -0.00001 -0.00004 0.00004 0.00034 0.00035 0.00040 -0.00016 -0.00011 -0.00001 0.00004 0.00022 0.00029 0.00030 0.00026 0.00033 0.00034 0.00014 0.00022 0.00022 -0.00027 -0.00018 -0.00019 -0.00030 -0.00021 -0.00022 -0.00033 -0.00023 -0.00024 0.00017 0.00019 0.00018 0.00012 0.00015 0.00013 -0.00006 0.00006 0.00005 0.00010 0.00006 -0.00003 0.00006 -0.00001 0.00004 -0.00017 -0.00021 0.00045 0.00017 -0.00043 0.00038 -0.00022 0.00035 0.00019 -0.00040 0.00038 -0.00021 0.00029 -0.00009 0.00006 -0.00012 -0.00032 0.00017 0.00024 -0.00011 0.00010 -0.00008 -0.00030 0.00015 -0.00021 -0.00022 -0.00002 0.00025 0.00024 0.00042 -0.00142 -0.00071 -0.00058 0.00014 0.00110 0.00109 0.00116 0.00128 0.00127 0.00134 0.00058 0.00058 0.00064 0.00050 0.00053 0.00059 0.00062 0.00065 0.00071 0.00006 0.00009 0.00015 2.88242 2.88264 2.77289 1.87389 2.77288 1.87392 2.82922 2.86042 2.07613 2.86025 2.07608 2.09767 2.08570 2.09760 2.08568 1.88558 1.88560 1.99056 1.96328 2.12566 2.07371 2.01913 1.99052 1.96300 2.12607 2.07286 2.01964 1.93980 1.94495 1.82936 1.91415 1.93090 1.90312 1.93977 1.94488 1.82939 1.91438 1.93076 1.90308 -1.01752 1.12325 -3.10393 -1.01795 1.12306 -3.10420 2.73666 -0.01023 -0.00992 -2.75681 1.32760 -0.83085 -2.93082 2.53486 0.37642 -1.72356 -0.99021 3.13453 1.03456 1.32467 -0.83384 -2.93381 2.53186 0.37335 -1.72663 -0.99320 3.13148 1.03151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000026 0.003450 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 4 5 6 14 7 15 5 6 8 7 9 10 11 12 13 1.5252 1.5253 1.4673 0.9916 1.4673 0.9916 1.4972 1.5136 1.0986 1.5135 1.0986 1.1101 1.1037 1.11 1.1037 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 10 3 3 3 5 5 12 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 15 6 8 6 8 8 7 9 7 9 9 4 10 11 10 11 11 5 12 13 12 13 13 108.0455 108.0488 114.025 112.4778 121.8159 118.7931 115.7002 114.0285 112.4606 121.8373 118.7443 115.7291 111.1256 111.4426 104.8108 109.6794 110.6504 109.031 111.1269 111.4398 104.8104 109.6906 110.6415 109.0298 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 15 15 15 6 6 8 8 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 9 9 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 10 11 5 12 13 7 9 7 9 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 -58.2878 64.37 -177.8411 -58.3386 64.3325 -177.8816 156.8808 -0.5455 -0.5352 -157.9615 76.0029 -47.667 -167.99 145.1639 21.494 -98.829 -56.7681 179.562 59.239 75.8694 -47.8056 -168.1287 145.029 21.3539 -98.9691 -56.9095 179.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.440415 0.000000 3.440424 6.194412 0.000000 1.464667 2.410365 3.824307 0.000000 1.464695 3.824320 2.410384 1.505508 0.000000 2.520161 1.429662 5.001845 1.515723 2.623684 0.000000 2.520133 5.001780 1.429648 2.623652 1.515739 3.967444 0.000000 2.154055 2.522965 4.240855 1.096622 2.269932 2.210400 2.858302 0.000000 2.154071 4.240947 2.523030 2.269940 1.096598 2.858403 2.210429 3.211741 0.000000 2.584450 2.087443 5.248004 2.185469 2.926980 1.106499 4.417021 3.069866 2.880069 0.000000 3.350385 1.997252 5.152232 2.183111 2.983097 1.109278 4.212578 2.786367 3.004215 1.814565 0.000000 2.584335 5.247814 2.087460 2.926873 2.185458 4.416924 1.106507 2.879892 3.069859 4.876533 4.857925 0.000000 3.350346 5.152137 1.997260 2.983061 2.183136 4.212569 1.109273 3.004061 2.786454 4.858008 4.221836 1.814533 0.000000 3.358834 0.982220 6.468559 2.676898 4.100223 1.995281 5.265525 2.722727 4.598221 2.332684 2.840293 5.340209 5.566780 0.000000 3.358850 6.468585 0.982255 4.100223 2.676928 5.265610 1.995295 4.598164 2.722774 5.340422 5.566904 2.332714 2.840327 6.619435 0.000000 9.0877765 1.0911678 1.0625464 -9.95469 -9.95468 -1.00106 -0.94855 -0.94661 -0.67213 -0.66878 -0.56841 -0.55591 -0.49266 -0.46281 -0.44644 -0.41594 -0.40058 -0.39813 -0.35760 -0.35580 -0.28592 -0.28364 -0.27999 -0.24192 -0.22369 -0.21817 0.02076 0.03309 0.04974 0.05186 0.09560 0.10356 0.11324 0.13753 0.13804 0.16975 0.17743 0.19705 0.21269 0.22715 0.24140 0.29639 0.30496 0.30546 0.32361 0.32546 0.36203 0.36689 0.37204 0.38662 0.42321 0.45322 0.47530 0.60245 0.64256 0.64475 0.69722 0.72004 0.75688 0.79105 0.83837 0.83867 0.87096 0.88462 0.90382 0.94564 0.99722 1.04144 1.04299 1.09142 1.09876 1.13318 1.22298 1.33676 1.56731 1.63412 1.66157 22.36383 22.51457 22.57522 22.61683 41.46996 41.48042 41.49358 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 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 -18.77866 -18.76514 -18.76513 -9.96160 -9.96149 -9.95469 -9.95468 -1.00106 -0.94855 -0.94661 -0.67213 -0.66878 -0.56841 -0.55591 -0.49266 -0.46281 -0.44644 -0.41594 -0.40058 -0.39813 -0.35760 -0.35580 -0.28592 -0.28364 -0.27999 -0.24192 -0.22369 -0.21817 0.02076 0.03309 0.04974 0.05186 0.09560 0.10356 0.11324 0.13753 0.13804 0.16975 0.17743 0.19705 0.21269 0.22715 0.24140 0.29639 0.30496 0.30546 0.32361 0.32546 0.36203 0.36689 0.37204 0.38662 0.42321 0.45322 0.47530 0.60245 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0.57410 0.22477 0.38210 -0.77083 -0.48003 -0.12878 0.26838 -0.32315 -0.00766 -0.28262 -0.31637 -0.09240 -0.27843 0.21325 -0.02714 0.00169 -0.02552 -0.02350 -0.02323 0.01535 -0.00122 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13263 0.85903 0.97019 0.95233 1.06337 0.97388 1.31308 0.30082 0.28088 0.44710 1.13231 0.85954 0.94538 0.89103 1.12608 1.08116 1.25164 0.37855 0.30330 0.46290 1.13231 0.85954 0.94538 0.89103 1.11486 1.10976 1.23424 0.36156 0.34131 0.44189 1.17441 0.81403 0.76821 0.52603 0.87396 0.75418 0.94902 0.03157 0.06547 0.16193 1.17441 0.81403 0.76821 0.52607 0.88554 0.73911 0.95251 0.04050 0.05243 0.16610 1.17437 0.81425 0.74842 0.60016 0.76289 0.97478 0.87123 0.05317 0.24646 0.09713 1.17437 0.81425 0.74842 0.60014 0.75973 0.98227 0.86690 0.05440 0.25083 0.09153 0.51263 0.23060 0.51263 0.23058 0.51200 0.27068 0.51162 0.26658 0.51200 0.27068 0.51162 0.26656 0.49232 0.16334 0.49230 0.16336 -0.0572 0.9623 -0.0575 0.9657 -49.9716 -43.9924 -39.1161 -0.4450 -0.6119 0.3069 -5.6116 0.3676 5.2439 -0.4450 -0.6119 0.3069 -0.6486 5.8729 -7.1362 8.5558 48.3297 -6.3062 1.0713 3.8490 -1.5497 5.8606 -1202.6672 -123.7541 -105.5202 -43.0121 49.6455 -25.5587 1.8674 27.7742 2.7628 -189.2385 -187.4816 -38.0790 4.2768 6.4598 -7.5065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.159967 0.000000 3.158667 6.117482 0.000000 1.525222 2.458619 3.790139 0.000000 1.525326 3.790648 2.458555 1.497192 0.000000 2.548970 1.467253 5.077735 1.513637 2.630995 0.000000 2.549018 5.078158 1.467261 2.631173 1.513529 3.989968 0.000000 2.194202 2.777213 4.133905 1.098613 2.243434 2.222684 2.843166 0.000000 2.194060 4.133695 2.778569 2.242863 1.098583 2.841915 2.222903 3.178075 0.000000 2.713709 2.139130 5.075123 2.157537 2.720579 1.110054 4.212475 3.119250 2.506864 0.000000 3.491637 2.049108 5.639674 2.165063 3.215014 1.103676 4.408050 2.581048 3.375259 1.802583 0.000000 2.714872 5.075572 2.139068 2.720662 2.157552 4.212453 1.110009 2.507770 3.119421 4.675671 4.618203 0.000000 3.491816 5.640531 2.049104 3.216060 2.164850 4.408658 1.103669 3.378017 2.580338 4.618793 4.580569 1.802526 0.000000 2.808440 0.991555 5.939030 2.620125 3.799994 2.009319 5.077470 3.003616 4.168326 2.422187 2.875269 5.055044 5.799984 0.000000 2.807041 5.938924 0.991568 3.799042 2.620521 5.076926 2.009375 4.167375 3.006111 5.054591 5.799064 2.421942 2.875311 5.605651 0.000000 9.4700416 1.1211318 1.0713107 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1649 LenP2D= 6187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.19D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.222862464334 -382.232760872494 -0.009898408161 -382.344710838022 -0.111949965528 -382.349754736828 -0.005043898806 -382.352156068039 -0.002401331212 -382.352669081053 -0.000513013014 -382.352675437950 -0.000006356896 -382.352707077201 -0.000031639252 -382.352707111215 -0.000000034014 -382.352707138990 -0.000000027775 -382.352707143877 -0.000000004886 -382.352707146214 -0.000000002337 -382.352707146256 -0.000000000042 -382.352707146265 -0.000000000009 -382.352707146 14 3.810449345162e+02 -1.511953980651e+03 4.412361183333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25116070e-02 3.78582582e-01 -2.26408194e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.002624026 0.044116177 -0.002650448 0.025624606 -0.000916854 0.011562433 -0.025276400 -0.005277222 -0.011205892 0.002745927 -0.012811853 -0.010718006 -0.001243109 -0.011674005 0.012236665 -0.003334747 -0.011950970 -0.002659796 0.004711521 -0.011059440 0.004058684 -0.000971062 -0.004741479 0.001384008 0.001481802 -0.004723499 -0.000854866 -0.008044128 -0.000898096 -0.003057622 -0.004229748 0.003525394 -0.001323642 0.008071921 0.000427937 0.003063380 0.003784572 0.004123834 0.000864900 0.001446660 0.006186749 0.001901062 -0.002143789 0.005673327 -0.002600859 0.044116177 0.010318899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.365448053599 -382.365476540004 -0.000028486405 -382.365474498261 0.000002041743 -382.365477159923 -0.000002661663 -382.365477207186 -0.000000047263 -382.365477222633 -0.000000015448 -382.365477222777 -0.000000000143 -382.365477222785 -0.000000000008 -382.365477222785 0.000000000000 -382.365477223 9 3.806811220359e+02 -1.509352259970e+03 4.401012574289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.789555 -18.768500 -18.768477 -9.972125 -9.971999 -9.962021 -9.962017 -0.977266 -0.936426 -0.932511 -0.686297 -0.674242 -0.575387 -0.552892 -0.490361 -0.457192 -0.444783 -0.415270 -0.401044 -0.399016 -0.361950 -0.334167 -0.305324 -0.297456 -0.280064 -0.244605 -0.227993 -0.223800 -0.001463 0.006327 0.052204 0.069344 0.089015 0.097768 0.109426 0.118026 0.136469 0.144622 0.158705 0.179047 0.182285 0.233416 0.252022 0.270936 0.277953 0.298710 0.322991 0.325523 0.341773 0.354464 0.360399 0.400724 0.416470 0.443993 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4.685401 4.998130 57.418156 57.404252 57.387479 57.374097 105.854599 105.852019 105.848245 3.806811220359D+02 PT306.800S 2017-10-19T22:20:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.293317 -0.431871 -0.431872 -0.118827 -0.118906 -0.342866 -0.342842 0.256773 0.256787 0.217322 0.221801 0.217318 0.221818 0.344340 0.344342 0.00000 -9.96202 -9.96202 -0.97727 -0.93643 -0.93251 -0.68630 -0.67424 -0.57539 -0.55289 -0.49036 -0.45719 -0.44478 -0.41527 -0.40104 -0.39902 -0.36195 -0.33417 -0.30532 -0.29746 -0.28006 -0.24460 -0.22799 -0.22380 -0.00146 0.00633 0.05220 0.06934 0.08901 0.09777 0.10943 0.11803 0.13647 0.14462 0.15871 0.17905 0.18228 0.23342 0.25202 0.27094 0.27795 0.29871 0.32299 0.32552 0.34177 0.35446 0.36040 0.40072 0.41647 0.44399 0.47176 0.58690 0.64575 0.65991 0.69473 0.69950 0.76380 0.79012 0.82706 0.85095 0.87838 0.89698 0.93601 0.95675 0.99430 1.00170 1.04828 1.07621 1.09491 1.17436 1.22318 1.32306 1.51891 1.63694 1.65741 22.34850 22.49878 22.58026 22.60400 41.44413 41.46892 41.47726 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 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 -18.78955 -18.76850 -18.76848 -9.97213 -9.97200 -9.96202 -9.96202 -0.97727 -0.93643 -0.93251 -0.68630 -0.67424 -0.57539 -0.55289 -0.49036 -0.45719 -0.44478 -0.41527 -0.40104 -0.39902 -0.36195 -0.33417 -0.30532 -0.29746 -0.28006 -0.24460 -0.22799 -0.22380 -0.00146 0.00633 0.05220 0.06934 0.08901 0.09777 0.10943 0.11803 0.13647 0.14462 0.15871 0.17905 0.18228 0.23342 0.25202 0.27094 0.27795 0.29871 0.32299 0.32552 0.34177 0.35446 0.36040 0.40072 0.41647 0.44399 0.47176 0.58690 0.64575 0.65991 0.69473 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0.12338 -0.84055 -0.74233 -0.47216 -0.16393 0.16859 0.21754 -0.10376 -0.13153 0.25917 0.07911 -0.13807 -0.17374 -0.03063 0.01246 -0.01580 0.01446 0.02662 -0.02711 -0.01708 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13276 0.85896 0.97599 0.97316 1.07777 0.92503 1.29560 0.34768 0.29122 0.44745 1.13238 0.85947 0.94945 0.90544 1.13059 0.98435 1.31582 0.42524 0.20917 0.52610 1.13238 0.85947 0.94945 0.90544 1.11590 1.01072 1.30412 0.41428 0.22980 0.51645 1.17447 0.81404 0.76903 0.52136 0.87847 0.72523 0.95184 0.01615 0.09154 0.16095 1.17447 0.81404 0.76905 0.52126 0.88889 0.71079 0.95587 0.02637 0.07799 0.16398 1.17440 0.81426 0.74742 0.59772 0.80357 0.87268 0.92015 0.07419 0.16343 0.15212 1.17440 0.81426 0.74743 0.59769 0.78026 0.90998 0.90623 0.06374 0.18752 0.13856 0.51322 0.23547 0.51324 0.23558 0.51215 0.28749 0.51232 0.26649 0.51217 0.28748 0.51233 0.26650 0.48594 0.16314 0.48592 0.16314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.325613 -0.438004 -0.438022 -0.103066 -0.102705 -0.319931 -0.320055 0.251307 0.251171 0.200360 0.221188 0.200352 0.221167 0.350911 0.350942 0.00000 2.28954367e-02 -3.78898579e-01 2.37244195e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0582 -0.9631 0.0603 0.9667 -58.7822 -38.2976 -40.1397 -1.3225 -2.6534 -0.3184 -13.0424 7.4422 5.6001 -1.3225 -2.6534 -0.3184 6.9105 4.0242 -6.5028 3.6207 14.2982 -3.8814 1.7895 -0.5634 -2.2873 0.7940 -1365.5897 -122.1385 -88.5027 -57.7353 17.2068 -16.0896 2.1157 28.9946 3.4934 -141.5200 -195.3530 -40.2465 -2.8775 10.0362 -8.6298 0 -382.3654772 3.988E-9 3.492E-5 -9.6966728,5.5331244,4.1635484,-0.9832231,-1.9727322,-0.2367385 C01 [X(C4H8O3)] 0.0228954 -0.3788986 0.0237244 @ -0.000012378 0.000099312 -0.000007445 0.000078319 -0.000007641 0.000015774 -0.000074413 -0.000033521 -0.000005965 -0.000040966 -0.000007118 0.000055023 0.000051618 -0.000030683 -0.000065149 -0.000034345 -0.000044803 -0.000021825 0.000027869 -0.000032585 0.000029043 0.000041102 0.000004121 0.000013621 -0.000037484 -0.000023036 -0.000008972 -0.000007737 0.000011025 0.000018937 -0.000009803 -0.000020515 0.000028604 0.000002621 0.000015617 -0.000012304 0.000018030 -0.000019850 -0.000013441 -0.000026495 0.000044954 -0.000013209 0.000024062 0.000044723 -0.000012691 96.041 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191696 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23126.inp" -scrdir="/scratch/" chk=000191696-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 000191696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000140 0.000046 0.008722 0.003781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.765953e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.2043879746 86 200 86 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.159967 0.000000 3.158667 6.117482 0.000000 1.525223 2.458619 3.790140 0.000000 1.525326 3.790648 2.458555 1.497192 0.000000 2.548970 1.467253 5.077734 1.513637 2.630995 0.000000 2.549018 5.078159 1.467261 2.631173 1.513530 3.989969 0.000000 2.194202 2.777212 4.133905 1.098613 2.243434 2.222683 2.843166 0.000000 2.194059 4.133696 2.778568 2.242864 1.098583 2.841916 2.222903 3.178075 0.000000 2.713708 2.139130 5.075122 2.157537 2.720579 1.110054 4.212475 3.119249 2.506864 0.000000 3.491637 2.049108 5.639675 2.165063 3.215014 1.103676 4.408051 2.581047 3.375260 1.802583 0.000000 2.714873 5.075572 2.139068 2.720662 2.157552 4.212453 1.110009 2.507770 3.119422 4.675671 4.618203 0.000000 3.491817 5.640531 2.049105 3.216060 2.164851 4.408659 1.103669 3.378017 2.580339 4.618793 4.580570 1.802527 0.000000 2.808440 0.991555 5.939030 2.620125 3.799994 2.009319 5.077471 3.003615 4.168327 2.422187 2.875270 5.055044 5.799984 0.000000 2.807041 5.938924 0.991568 3.799043 2.620521 5.076926 2.009376 4.167376 3.006111 5.054590 5.799065 2.421943 2.875312 5.605651 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:15OOOCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s3s5;s4;s5;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;; 9.4700391 1.1211318 1.0713106 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= 1711 NPrTT= 8686 LenC2= 1649 LenP2D= 6187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.19D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.244776784833 -382.246946425290 -0.002169640456 -382.354850767969 -0.107904342679 -382.360302319750 -0.005451551781 -382.364494501500 -0.004192181750 -382.365445998510 -0.000951497010 -382.365458370128 -0.000012371618 -382.365458919709 -0.000000549581 -382.365479638940 -0.000020719231 -382.365479654224 -0.000000015284 -382.365479661616 -0.000000007392 -382.365479673213 -0.000000011596 -382.365479673480 -0.000000000267 -382.365479673484 -0.000000000005 -382.365479673481 0.000000000004 -382.365479673 15 3.806811473033e+02 -1.509352333131e+03 4.401013181793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7936991. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 6.29D+01 3.22D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 3.00D+01 1.88D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 9.09D-02 5.40D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 2.68D-05 7.98D-04. 24 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 9.72D-10 5.93D-06. 2 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 2.86D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.933 0.001 48.983 3.473 0.007 42.461 96.566 0.001 89.491 12.237 0.007 66.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.700S 2017-10-19T22:21:52.000+02:00 -18.78955 -18.76850 -18.76848 -9.97212 -9.97200 -9.96202 -9.96202 -0.97727 -0.93642 -0.93251 -0.68630 -0.67424 -0.57539 -0.55289 -0.49036 -0.45719 -0.44478 -0.41527 -0.40104 -0.39901 -0.36195 -0.33417 -0.30532 -0.29746 -0.28006 -0.24460 -0.22799 -0.22380 -0.00146 0.00633 0.05221 0.06935 0.08902 0.09777 0.10943 0.11803 0.13647 0.14463 0.15871 0.17904 0.18229 0.23341 0.25203 0.27094 0.27796 0.29871 0.32299 0.32554 0.34178 0.35448 0.36039 0.40074 0.41648 0.44400 0.47176 0.58692 0.64575 0.65991 0.69474 0.69950 0.76380 0.79012 0.82706 0.85095 0.87839 0.89697 0.93601 0.95675 0.99430 1.00170 1.04828 1.07621 1.09491 1.17436 1.22318 1.32305 1.51892 1.63695 1.65743 22.34850 22.49878 22.58026 22.60400 41.44414 41.46893 41.47726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.325604 -0.438003 -0.438029 -0.103069 -0.102760 -0.319867 -0.319993 0.251288 0.251171 0.200347 0.221169 0.200338 0.221159 0.350911 0.350941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.325604 -0.087092 -0.087088 0.148219 0.148411 0.101649 0.101505 0.00000 2.78988290e-04 -3.80342337e-01 1.13743084e-03 6.69331086e+01 8.66831006e-04 4.89827890e+01 3.47276523e+00 6.52171595e-03 4.24610445e+01 -21.1279 0.0008 0.0009 0.0011 1.0452 12.0738 58.1414 77.7504 153.6269 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 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 58.1367 77.7362 153.6246 186.1994 323.5869 374.4124 410.5479 428.3240 437.6238 572.4115 656.9843 806.3327 903.1102 930.2708 977.7756 979.0921 1049.1151 1054.9414 1097.1115 1099.0792 1182.1071 1189.5827 1224.7682 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