Gaussian 09 GINC-KIMIK2023 CBGUSER 000278580 EM64L-G09RevD.01 25-Mar-2018 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 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8017.inp" -scrdir="/scratch/" chk=000278580.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 000278580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 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 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 R16 R17 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 4 5 6 15 8 16 5 6 9 7 10 8 11 8 12 13 14 1.463 1.4709 1.4288 0.9789 1.4216 0.9852 1.5121 1.5307 1.0822 1.5144 1.0842 1.5656 1.1084 1.5487 1.1055 1.1072 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 5 8 8 12 3 3 3 6 6 7 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 9 6 9 9 7 10 7 10 10 4 8 11 8 11 11 8 12 13 12 13 13 6 7 14 7 14 14 110.6237 110.9149 111.5915 116.1159 108.801 125.7263 120.1044 113.4072 114.4812 109.7019 125.1247 120.0463 109.3374 105.3848 110.9268 106.2267 112.9371 111.6522 106.753 110.7051 111.8458 110.9213 110.4913 106.1892 109.3167 111.0883 103.6735 107.7996 111.2334 113.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 15 15 15 16 16 16 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 10 10 10 2 2 2 4 4 4 11 11 11 5 5 5 12 12 12 13 13 13 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 8 11 6 7 14 7 10 7 10 2 8 11 2 8 11 2 8 11 8 12 13 8 12 13 8 12 13 3 7 14 3 7 14 3 7 14 3 6 14 3 6 14 3 6 14 -86.1453 160.0441 39.0512 -64.8573 53.9816 176.4415 1.5724 156.0136 -152.2644 2.1768 -172.9301 -59.6667 63.0463 -109.4456 3.8179 126.5309 46.1129 159.3764 -77.9106 57.1526 177.9791 -63.8145 -6.3665 114.46 -127.3336 -162.3089 -41.4825 76.7239 -130.8581 108.2796 -16.9716 113.1804 -7.6818 -132.933 -10.3402 -131.2025 103.5463 -111.1048 8.642 132.4271 128.2069 -112.0463 11.7388 10.7218 130.4686 -105.7463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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= 2048 LenP2D= 7857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.22D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00974 0.01229 0.01387 0.01743 0.01894 0.03877 0.03938 0.05101 0.05267 0.05656 0.05832 0.06442 0.06923 0.07146 0.07916 0.10582 0.12186 0.13120 0.14110 0.16448 0.17337 0.18667 0.19361 0.21374 0.24318 0.24968 0.25201 0.27142 0.28221 0.29392 0.32464 0.32821 0.32868 0.32969 0.34648 0.35575 0.36176 0.41950 0.43831 0.50867 0.51650 RFO step: Lambda=-8.48363232D-07. 1 2 0.00092246 0.00000096 0.00000099 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.88393 2.90730 2.78818 1.87025 2.76776 1.88651 2.82930 2.89487 2.06936 2.87587 2.06680 2.94680 2.09121 2.94794 2.09047 2.08436 2.07695 1.91484 1.84651 1.95843 2.00303 1.88781 2.16581 2.11999 1.95565 1.98197 1.90312 2.14443 2.14109 1.90442 1.87755 1.95332 1.81168 1.98088 1.92827 1.81251 1.90132 1.98054 1.93363 1.93504 1.89976 1.93240 1.95523 1.84900 1.82903 1.92599 1.97402 -1.42322 2.90518 0.78392 -1.06713 0.96769 3.12775 -0.01350 2.68387 -2.67175 0.02562 -2.79390 -0.79602 1.29800 -1.65022 0.34766 2.44169 1.02324 3.02112 -1.16804 0.80558 2.86687 -1.29704 -0.32629 1.73500 -2.42891 -3.02468 -0.96339 1.15589 -2.69832 1.47351 -0.65687 1.56789 -0.54346 -2.67385 -0.56150 -2.67286 1.47994 -1.56085 0.53536 2.63409 2.68351 -1.50346 0.59526 0.57221 2.66843 -1.51604 -0.00029 -0.00022 -0.00003 0.00006 0.00031 0.00011 0.00001 0.00013 0.00004 0.00013 0.00003 0.00004 0.00003 0.00008 -0.00003 0.00001 0.00000 -0.00014 0.00013 0.00008 -0.00001 0.00003 0.00007 -0.00009 0.00006 0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00005 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00008 -0.00004 -0.00005 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00010 -0.00009 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00012 -0.00001 0.00000 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00018 0.00029 0.00004 0.00014 0.00002 -0.00005 -0.00007 0.00005 0.00011 0.00003 -0.00004 -0.00006 -0.00010 0.00001 0.00010 -0.00012 0.00004 0.00006 -0.00008 -0.00006 0.00003 -0.00001 0.00008 0.00003 -0.00009 -0.00008 0.00016 0.00004 -0.00002 -0.00002 0.00001 0.00020 0.00006 -0.00017 -0.00023 -0.00019 0.00000 -0.00019 0.00024 0.00005 0.00019 0.00009 0.00011 0.00019 0.00009 0.00011 -0.00004 -0.00013 -0.00012 -0.00011 -0.00019 -0.00017 -0.00011 -0.00019 -0.00017 0.00008 0.00000 0.00001 -0.00047 -0.00035 -0.00034 -0.00030 -0.00018 -0.00017 -0.00031 -0.00019 -0.00018 0.00032 0.00019 0.00018 0.00044 0.00032 0.00031 0.00035 0.00022 0.00022 -0.00144 -0.00110 -0.00013 0.00007 0.00058 0.00005 -0.00003 0.00035 0.00016 0.00030 0.00012 0.00025 0.00003 0.00021 -0.00004 0.00000 0.00002 -0.00071 0.00073 -0.00009 0.00036 0.00035 0.00060 -0.00076 0.00044 0.00028 -0.00024 0.00034 -0.00032 0.00009 0.00064 -0.00052 0.00007 0.00041 -0.00062 0.00026 0.00036 -0.00013 0.00026 -0.00042 -0.00028 -0.00018 0.00012 -0.00005 0.00006 0.00019 -0.00013 0.00294 0.00249 0.00316 -0.00135 -0.00132 -0.00145 0.00086 0.00029 0.00070 0.00013 -0.00185 -0.00105 -0.00154 -0.00191 -0.00111 -0.00160 -0.00131 -0.00051 -0.00100 -0.00063 -0.00003 -0.00023 -0.00027 0.00033 0.00013 0.00010 0.00069 0.00050 0.00150 0.00142 0.00144 0.00110 0.00101 0.00104 0.00089 0.00081 0.00083 -0.00028 -0.00040 -0.00021 -0.00097 -0.00109 -0.00089 -0.00050 -0.00062 -0.00042 -0.00154 -0.00120 -0.00011 0.00005 0.00057 0.00005 -0.00007 0.00031 0.00014 0.00018 0.00011 0.00024 0.00001 0.00015 0.00001 -0.00002 0.00000 -0.00052 0.00101 -0.00005 0.00051 0.00036 0.00055 -0.00083 0.00049 0.00039 -0.00021 0.00030 -0.00038 -0.00001 0.00065 -0.00043 -0.00006 0.00045 -0.00056 0.00018 0.00029 -0.00010 0.00025 -0.00033 -0.00025 -0.00027 0.00004 0.00011 0.00010 0.00017 -0.00016 0.00295 0.00269 0.00322 -0.00152 -0.00155 -0.00164 0.00086 0.00010 0.00094 0.00017 -0.00167 -0.00095 -0.00143 -0.00172 -0.00101 -0.00149 -0.00135 -0.00064 -0.00112 -0.00074 -0.00022 -0.00040 -0.00038 0.00014 -0.00004 0.00018 0.00069 0.00051 0.00104 0.00107 0.00111 0.00080 0.00083 0.00087 0.00059 0.00063 0.00066 0.00003 -0.00021 -0.00002 -0.00052 -0.00077 -0.00058 -0.00015 -0.00040 -0.00021 2.88239 2.90610 2.78806 1.87029 2.76834 1.88656 2.82923 2.89518 2.06950 2.87605 2.06691 2.94704 2.09123 2.94809 2.09047 2.08434 2.07695 1.91431 1.84752 1.95839 2.00354 1.88818 2.16636 2.11917 1.95614 1.98236 1.90291 2.14473 2.14070 1.90441 1.87820 1.95289 1.81162 1.98133 1.92771 1.81269 1.90161 1.98044 1.93388 1.93471 1.89951 1.93212 1.95527 1.84911 1.82913 1.92617 1.97386 -1.42027 2.90787 0.78714 -1.06865 0.96614 3.12611 -0.01264 2.68397 -2.67081 0.02579 -2.79557 -0.79697 1.29658 -1.65194 0.34665 2.44020 1.02188 3.02048 -1.16916 0.80484 2.86665 -1.29744 -0.32667 1.73514 -2.42895 -3.02451 -0.96270 1.15640 -2.69728 1.47459 -0.65576 1.56869 -0.54263 -2.67298 -0.56092 -2.67223 1.48060 -1.56082 0.53515 2.63406 2.68299 -1.50423 0.59468 0.57206 2.66803 -1.51624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000065 0.003128 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.190232e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 4 5 6 15 8 16 5 6 9 7 10 8 11 8 12 13 14 1.5261 1.5385 1.4754 0.9897 1.4646 0.9983 1.4972 1.5319 1.0951 1.5218 1.0937 1.5594 1.1066 1.56 1.1062 1.103 1.0991 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 5 8 8 12 3 3 3 6 6 7 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 9 6 9 9 7 10 7 10 10 4 8 11 8 11 11 8 12 13 12 13 13 6 7 14 7 14 14 109.7121 105.7972 112.21 114.7654 108.1638 124.0916 121.4668 112.0505 113.5585 109.0408 122.8665 122.6752 109.115 107.5754 111.9172 103.8016 113.496 110.4816 103.8494 108.9375 113.4765 110.7889 110.8698 108.8482 110.7183 112.0262 105.9401 104.796 110.3514 113.1028 -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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 15 15 15 16 16 16 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 10 10 10 2 2 2 4 4 4 11 11 11 5 5 5 12 12 12 13 13 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 8 11 6 7 14 7 10 7 10 2 8 11 2 8 11 2 8 11 8 12 13 8 12 13 8 12 13 3 7 14 3 7 14 3 7 14 3 6 14 3 6 14 3 6 -81.5448 166.4544 44.9155 -61.1418 55.4447 179.207 -0.7735 153.7744 -153.0801 1.4678 -160.0788 -45.6085 74.3702 -94.5505 19.9197 139.8984 58.6271 173.0973 -66.924 46.1563 164.2595 -74.3148 -18.695 99.4081 -139.1661 -173.3015 -55.1984 66.2274 -154.6022 84.426 -37.6359 89.8336 -31.1382 -153.2001 -32.1717 -153.1435 84.7946 -89.4302 30.674 150.922 153.7538 -86.1421 34.106 32.7853 152.8895 -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 = -0.0001|-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|-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 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.710918 0.000000 3.339065 3.456502 0.000000 1.463021 2.415117 3.403156 0.000000 1.470864 3.370005 3.388413 1.512061 0.000000 2.476212 1.428772 2.438144 1.530696 2.474107 0.000000 2.495338 3.345663 2.450304 2.474622 1.514417 2.516344 0.000000 2.885751 2.383132 1.421632 2.476567 2.458483 1.565581 1.548730 0.000000 2.169201 2.725669 4.422976 1.082188 2.316984 2.275057 3.473963 3.474976 0.000000 2.158813 4.204415 4.407893 2.312599 1.084159 3.485156 2.261200 3.464135 2.767960 0.000000 2.808704 2.097890 2.473649 2.212219 3.291277 1.108376 3.351050 2.227120 2.792027 4.322668 0.000000 3.446609 3.641613 3.247580 3.185442 2.167781 3.210923 1.105453 2.200746 4.042987 2.547383 4.176246 0.000000 2.820932 4.333426 2.474590 3.285111 2.183391 3.337090 1.107189 2.196582 4.312580 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0.01765 0.01274 0.01160 0.01671 0.01290 -0.02464 -0.00599 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 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 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 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 1.13264 0.85902 0.97098 0.95126 1.08156 1.26555 1.00103 0.31669 0.43039 0.28124 1.13230 0.85951 0.94316 0.90707 1.10010 1.18701 1.17347 0.33993 0.38511 0.41157 1.13227 0.85954 0.94243 0.88951 1.15873 1.16334 1.14795 0.36127 0.41539 0.35700 1.17443 0.81402 0.77276 0.51618 0.77858 0.93961 0.85427 0.01598 0.19160 0.07909 1.17443 0.81408 0.77019 0.51922 0.90197 0.91071 0.75538 0.13992 0.08235 0.04306 1.17445 0.81404 0.75369 0.55720 0.76957 0.87051 0.91726 0.03452 0.08117 0.20318 1.17426 0.81420 0.73046 0.61487 0.87753 0.89021 0.92019 0.11977 0.13484 0.20770 1.17447 0.81407 0.75072 0.54994 0.93378 0.79008 0.82109 0.15473 0.05993 0.05818 0.52025 0.22512 0.51981 0.22998 0.51295 0.24642 0.50954 0.26729 0.50619 0.25099 0.51170 0.21468 0.49422 0.15794 0.48778 0.17366 0.1922 -2.1655 0.2646 2.1901 -49.4513 -47.5920 -44.4269 5.9482 6.0201 2.7154 -2.2946 -0.4353 2.7298 5.9482 6.0201 2.7154 -3.7068 -18.2562 -6.4023 3.4596 -2.3729 -2.0047 0.3879 4.9493 -4.8688 -12.9555 -420.9505 -412.7102 -182.0629 36.1788 8.7917 41.9110 1.2167 -19.0808 -12.4370 -117.8125 -101.1005 -94.0592 5.2979 -5.1458 7.1673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.789649 0.000000 2.820224 3.701649 0.000000 1.526110 2.450291 3.169565 0.000000 1.538476 3.231284 3.178884 1.497200 0.000000 2.538337 1.475439 2.488533 1.531899 2.453220 0.000000 2.537890 3.101118 2.508476 2.458515 1.521843 2.471369 0.000000 2.729508 2.449094 1.464637 2.432719 2.426130 1.559377 1.559983 0.000000 2.219976 2.854998 4.196391 1.095058 2.297547 2.301567 3.466606 3.478835 0.000000 2.215434 4.031823 4.209747 2.283655 1.093705 3.457982 2.304211 3.477100 2.704662 0.000000 2.959034 2.149520 2.573348 2.218796 3.348899 1.106623 3.411489 2.205425 2.763128 4.360752 0.000000 3.470479 3.033204 3.419258 3.032428 2.152316 2.942666 1.106227 2.209586 3.888685 2.636331 3.989605 0.000000 2.953379 4.158564 2.610333 3.345779 2.206812 3.410197 1.102997 2.208190 4.363784 2.762500 4.213562 1.796864 0.000000 3.826250 2.538323 2.058469 3.366631 3.371162 2.198114 2.233162 1.099073 4.338312 4.356286 2.714060 2.458254 2.766664 0.000000 4.252707 0.989691 4.419017 2.811904 3.875613 2.035058 3.999906 3.312100 2.865427 4.598405 2.346495 3.959776 5.069895 3.435779 0.000000 2.077141 4.027339 0.998297 2.834222 2.827577 2.633043 2.612909 1.984401 3.798314 3.783436 2.701051 3.671470 2.669118 2.867784 4.659779 0.000000 2.6102131 2.2551684 1.7475413 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= 96 96 96 96 96 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 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= 2051 LenP2D= 7883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.18D-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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.274092647235 -420.294733375172 -0.020640727937 -420.410047275290 -0.115313900118 -420.414464243257 -0.004416967967 -420.416568882019 -0.002104638762 -420.416877849304 -0.000308967286 -420.416885512495 -0.000007663191 -420.416886082464 -0.000000569968 -420.417039645554 -0.000153563090 -420.417039861673 -0.000000216119 -420.417039842362 0.000000019312 -420.417039877531 -0.000000035169 -420.417039877725 -0.000000000194 -420.417039877796 -0.000000000071 -420.417039877808 -0.000000000012 -420.417039877811 -0.000000000003 -420.417039878 16 4.189636512059e+02 -1.790644576842e+03 5.489146467236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11818179. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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. 7.56009208e-02 -8.51978240e-01 1.04100231e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026045529 0.013966601 -0.031223761 -0.022634561 -0.009930037 0.012917437 -0.001958327 0.032557030 -0.017530036 -0.011062551 0.005139361 0.008045806 -0.011161269 -0.001211154 0.013960424 0.007284723 0.000318396 0.008802652 0.001217355 0.000708016 0.012074816 0.001498967 -0.005637730 -0.003167580 -0.000330360 -0.009792218 0.000850778 0.002697021 -0.007122496 0.003971321 0.003996917 0.003072157 0.000127357 0.000576089 -0.003178999 0.000340447 -0.000987764 -0.000503988 -0.000855538 0.005351456 -0.008469907 -0.003069527 -0.004588546 -0.007105920 -0.003695249 0.004055320 -0.002809113 -0.001549348 0.032557030 0.010492451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.430942602141 -420.430965489829 -0.000022887688 -420.430960478843 0.000005010985 -420.430967108721 -0.000006629878 -420.430967269835 -0.000000161114 -420.430967276599 -0.000000006764 -420.430967277624 -0.000000001026 -420.430967277653 -0.000000000028 -420.430967277655 -0.000000000003 -420.430967278 9 4.185616701156e+02 -1.791452320785e+03 5.495560588339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11818457. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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. 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0.01884 0.15756 -0.22877 -0.06663 0.38953 -0.31256 -0.26815 -1.21960 2.22166 0.44675 -0.17861 -0.81403 -0.55392 0.20624 0.05113 0.08780 0.09117 -0.05351 -0.03442 0.10027 -0.00500 0.01303 0.01287 0.01515 0.01384 0.00745 -0.02060 -0.04106 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 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 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 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 1.13275 0.85896 0.97531 0.96942 1.09267 1.22714 0.97960 0.35964 0.43507 0.30180 1.13237 0.85945 0.94574 0.92237 1.14924 1.12748 1.15397 0.39161 0.34742 0.42078 1.13236 0.85945 0.94557 0.91488 1.13397 1.15633 1.14702 0.33768 0.42810 0.38624 1.17449 0.81400 0.77011 0.52673 0.79072 0.90680 0.85149 0.00767 0.18746 0.07972 1.17451 0.81404 0.76958 0.53340 0.89656 0.90080 0.74122 0.13426 0.08811 0.04058 1.17448 0.81405 0.75057 0.57133 0.79458 0.86053 0.88614 0.06336 0.05815 0.19473 1.17427 0.81423 0.72988 0.61970 0.88171 0.89455 0.90440 0.14778 0.14984 0.14990 1.17447 0.81409 0.74439 0.57405 0.91182 0.82217 0.80181 0.14797 0.08843 0.05576 0.51421 0.23712 0.51435 0.23885 0.51225 0.23568 0.50641 0.26530 0.50721 0.23962 0.51703 0.21650 0.48824 0.16258 0.47396 0.17490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.332344 -0.450450 -0.441612 -0.109189 -0.093045 -0.167929 -0.466262 -0.134970 0.248664 0.246806 0.252072 0.228288 0.253174 0.266476 0.349177 0.351144 0.00000 -1.22918068e-01 -1.28686897e+00 3.42474812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3124 -3.2709 0.8705 3.3991 -47.8820 -47.6034 -46.6042 3.8027 5.6909 4.2379 -0.5188 -0.2402 0.7590 3.8027 5.6909 4.2379 -7.0013 -29.2594 -2.6943 -3.0478 -5.4381 -1.0993 1.7868 0.8232 1.3356 -9.3537 -401.5684 -382.9115 -210.6388 15.2743 26.2915 14.8710 24.5942 1.3754 1.7797 -97.3542 -106.2557 -99.6324 2.8412 -0.6272 -0.1131 0 -420.4309673 7.101E-9 1.244E-4 -0.3857332,-0.1786019,0.5643351,2.8271934,4.23101,3.1507654 C01 [X(C5H8O3)] -0.1229181 -1.286869 0.3424748 @ -0.000294106 -0.000259570 0.000296521 -0.000067743 0.000089967 0.000006499 0.000002673 0.000162297 -0.000177761 0.000390078 0.000170909 0.000027274 0.000180560 -0.000015921 -0.000259643 -0.000032173 -0.000101419 -0.000003839 -0.000111715 -0.000055046 0.000134629 -0.000155684 -0.000071263 0.000117144 -0.000056106 -0.000037471 -0.000018850 0.000016101 0.000024457 0.000069882 -0.000051303 0.000048263 -0.000011363 -0.000008476 0.000064608 -0.000008921 -0.000017489 0.000024399 -0.000009287 0.000005969 0.000020265 -0.000013239 0.000065833 -0.000071027 -0.000079920 0.000133581 0.000006552 -0.000069126 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278580 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8120.inp" -scrdir="/scratch/" chk=000278580-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 000278580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 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 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| 0.000492 0.000140 0.021600 0.004904 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.899191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 402.9036329683 96 224 96 31 31 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 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.789648 0.000000 2.820225 3.701649 0.000000 1.526110 2.450291 3.169566 0.000000 1.538476 3.231283 3.178885 1.497200 0.000000 2.538336 1.475439 2.488533 1.531899 2.453219 0.000000 2.537890 3.101117 2.508477 2.458515 1.521843 2.471368 0.000000 2.729509 2.449094 1.464637 2.432719 2.426130 1.559376 1.559983 0.000000 2.219977 2.854998 4.196391 1.095058 2.297547 2.301567 3.466606 3.478835 0.000000 2.215433 4.031823 4.209748 2.283656 1.093705 3.457982 2.304211 3.477101 2.704663 0.000000 2.959034 2.149520 2.573348 2.218797 3.348899 1.106623 3.411489 2.205425 2.763128 4.360753 0.000000 3.470479 3.033203 3.419259 3.032428 2.152316 2.942666 1.106228 2.209587 3.888685 2.636331 3.989605 0.000000 2.953379 4.158563 2.610334 3.345779 2.206812 3.410196 1.102996 2.208190 4.363784 2.762500 4.213562 1.796863 0.000000 3.826250 2.538323 2.058469 3.366631 3.371161 2.198114 2.233162 1.099073 4.338312 4.356286 2.714060 2.458255 2.766663 0.000000 4.252707 0.989691 4.419016 2.811904 3.875612 2.035058 3.999906 3.312100 2.865427 4.598405 2.346496 3.959776 5.069894 3.435779 0.000000 2.077141 4.027338 0.998298 2.834222 2.827577 2.633042 2.612909 1.984401 3.798314 3.783435 2.701051 3.671470 2.669118 2.867783 4.659779 0.000000 C5H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/rA:16OOOCCCCCHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6s7;s4;s5;s6;s7;s7;s8;s2;s3;/rC:;;;;;;;;;;;;;;;; 2.6102126 2.2551690 1.7475414 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= 2051 LenP2D= 7883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.18D-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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.300159367414 -420.315889667393 -0.015730299979 -420.423285507979 -0.107395840586 -420.428023193156 -0.004737685176 -420.430340823571 -0.002317630415 -420.431004192546 -0.000663368975 -420.431017110027 -0.000012917481 -420.431017864643 -0.000000754616 -420.430935594779 0.000082269864 -420.430935676198 -0.000000081419 -420.430935667152 0.000000009045 -420.430935697695 -0.000000030542 -420.430935699618 -0.000000001923 -420.430935699649 -0.000000000031 -420.430935699664 -0.000000000014 -420.430935700 15 4.185617154102e+02 -1.791452243617e+03 5.495559595387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11818617. 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=11814274. 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= 3.95D-15 1.96D-09 XBig12= 6.36D+01 3.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 2.28D+01 1.10D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 1.15D-01 5.41D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 5.01D-05 1.00D-03. 28 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 3.72D-09 6.57D-06. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 1.67D-13 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.854 1.180 55.877 2.161 1.077 56.578 106.156 2.852 85.240 -5.950 1.290 99.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT275.600S 2018-03-25T09:10:44.000+02:00 -18.78974 -18.77901 -18.74647 -9.96826 -9.96644 -9.96605 -9.95405 -9.90959 -0.97726 -0.94333 -0.91698 -0.73333 -0.66313 -0.61581 -0.53642 -0.53317 -0.49048 -0.47785 -0.41938 -0.41020 -0.39313 -0.37147 -0.35718 -0.34259 -0.33095 -0.29948 -0.28353 -0.27962 -0.24810 -0.22375 -0.21022 -0.00787 0.02251 0.04543 0.08718 0.09879 0.10983 0.11145 0.12441 0.13183 0.13275 0.14155 0.16644 0.19123 0.20662 0.22648 0.24113 0.25986 0.28098 0.31456 0.32857 0.33252 0.34980 0.35308 0.36509 0.38985 0.40470 0.42276 0.43966 0.44924 0.48506 0.52367 0.54989 0.61276 0.63293 0.66755 0.71997 0.77665 0.79004 0.81082 0.86013 0.88495 0.89817 0.91747 0.95346 0.99112 1.00085 1.05576 1.08256 1.09968 1.14729 1.16321 1.19216 1.30223 1.32746 1.58549 1.69000 1.76507 22.36748 22.52920 22.54660 22.60700 22.63949 41.45791 41.48533 41.54324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.332383 -0.450374 -0.441608 -0.109056 -0.092855 -0.168385 -0.466440 -0.134805 0.248681 0.246808 0.252141 0.228293 0.253170 0.266489 0.349182 0.351142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.332383 -0.101192 -0.090466 0.139625 0.153952 0.083757 0.015023 0.131683 0.00000 -7.13000703e-01 -1.10709540e+00 2.32602229e-01 6.18541734e+01 1.17976860e+00 5.58765241e+01 2.16068544e+00 1.07674397e+00 5.65780984e+01 -15.1463 -0.0009 -0.0001 0.0006 10.4554 19.8777 139.3121 203.4651 223.9920 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 139.2918 203.4615 223.9851 281.6694 311.1942 398.0760 430.1699 489.3233 611.5686 661.2252 746.2284 762.1441 790.0790 822.4585 893.8643 926.9707 941.7833 977.0523 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