Gaussian 09 GINC-KIMIK2019 CBGUSER 000222851 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10020.inp" -scrdir="/scratch/" chk=000222851.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 000222851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 6 12 5 12 5 7 8 6 14 15 9 16 10 17 11 18 11 19 20 13 21 22 23 1.4516 1.3831 1.2076 1.208 1.4956 1.4025 1.4055 1.5245 1.1064 1.1064 1.3972 1.0897 1.3966 1.095 1.3996 1.0893 1.3982 1.0893 1.0901 1.4864 1.1029 1.1029 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 7 2 2 4 1 1 1 5 5 14 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 3 12 12 12 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 4 6 6 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 3 13 13 21 22 23 22 23 23 116.2884 123.2601 117.2173 119.5225 122.1533 122.0378 115.8088 104.8598 108.6273 108.6035 112.5409 112.5364 109.4491 120.026 121.0319 118.9421 120.3415 119.1354 120.5231 120.2057 119.8627 119.9316 119.8782 119.9571 120.1647 120.026 119.9434 120.0306 121.405 108.4729 130.1221 111.4947 111.4894 111.0672 106.0511 108.2668 108.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 2 4 4 4 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 14 15 3 13 2 6 2 6 9 16 9 16 10 17 10 17 1 14 15 1 14 15 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 21 22 23 21 22 23 -179.8044 -59.276 59.6846 0.0022 179.999 -179.561 0.4603 0.4228 -179.5559 179.9942 0.0063 0.0108 -179.9772 179.9993 -0.0079 -0.0162 179.9765 -0.1383 -118.0378 117.7302 179.8404 61.9409 -62.2911 0.001 -179.9981 179.9892 -0.0099 0.0099 -179.9951 -179.9828 0.0122 -0.0075 179.9961 179.9917 -0.0047 0.002 179.9984 -179.9929 0.0034 59.0708 -59.2496 179.9145 -120.9328 120.7468 -0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4394 LenP2D= 15097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.43D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00817 0.00947 0.01005 0.01207 0.01663 0.01914 0.02031 0.02073 0.02088 0.02101 0.02104 0.02111 0.02115 0.02124 0.03515 0.06273 0.07167 0.07491 0.07594 0.10006 0.14035 0.14083 0.15546 0.16000 0.16000 0.16002 0.16004 0.16039 0.16111 0.19573 0.21858 0.22007 0.22302 0.23512 0.24257 0.25000 0.25072 0.25392 0.26428 0.30057 0.31908 0.33004 0.33125 0.33364 0.33436 0.33496 0.33992 0.34256 0.34813 0.34862 0.34897 0.34962 0.39344 0.41401 0.41743 0.44593 0.45522 0.45974 0.46025 0.49623 0.69051 0.99906 RFO step: Lambda=-4.94922893D-07. 1 2 3 0.00084670 0.00000169 0.00000000 0.00000099 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.77539 2.65450 2.38067 2.36550 2.84068 2.68772 2.68648 2.89897 2.09271 2.09275 2.66655 2.07036 2.66057 2.06951 2.67284 2.06977 2.67641 2.06973 2.07048 2.85396 2.08543 2.08547 2.07689 2.01053 2.14467 2.05785 2.08066 2.12417 2.12698 2.03204 1.90011 1.91466 1.91464 1.93247 1.93217 1.86968 2.09832 2.10980 2.07506 2.10275 2.05987 2.12057 2.09660 2.09257 2.09401 2.09425 2.09449 2.09444 2.09379 2.09369 2.09571 2.14076 1.92200 2.22043 1.92033 1.92019 1.91535 1.86885 1.91943 1.91926 -3.14119 -1.02405 1.02523 -0.00064 -3.14103 3.14023 -0.00031 -0.00136 3.14129 3.14155 -0.00012 -0.00005 3.14146 -3.14156 0.00003 0.00004 -3.14156 0.00012 -2.10610 2.10614 3.14067 1.03444 -1.03650 0.00004 -3.14156 -3.14148 0.00011 -0.00001 3.14159 3.14159 0.00001 -0.00001 3.14156 3.14159 -0.00003 -0.00001 -3.14157 3.14158 0.00001 1.02504 -1.02990 3.13931 -2.11528 2.11296 -0.00101 0.00010 -0.00015 -0.00029 -0.00011 0.00012 0.00007 0.00002 0.00019 0.00001 0.00001 0.00005 0.00002 0.00006 0.00001 0.00009 0.00001 0.00006 0.00002 0.00003 0.00006 0.00001 0.00002 0.00005 0.00005 0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00008 -0.00003 -0.00005 -0.00007 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00030 -0.00036 -0.00011 0.00044 0.00005 -0.00001 0.00049 -0.00002 -0.00001 0.00007 0.00002 0.00011 0.00002 0.00009 0.00003 0.00006 0.00003 0.00003 0.00007 0.00002 0.00002 0.00004 -0.00015 0.00017 -0.00020 0.00003 0.00014 0.00021 -0.00036 -0.00013 0.00021 0.00018 -0.00027 -0.00026 0.00029 -0.00003 0.00007 -0.00004 0.00001 0.00016 -0.00017 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00004 -0.00026 0.00023 -0.00002 -0.00002 0.00020 0.00000 -0.00008 -0.00008 0.00013 -0.00016 0.00041 0.00000 -0.00001 0.00075 -0.00023 0.00073 -0.00024 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00052 -0.00052 -0.00054 0.00046 0.00045 0.00043 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00022 -0.00074 -0.00009 -0.00017 -0.00012 0.00006 0.00003 0.00007 0.00006 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00004 0.00011 0.00049 -0.00009 0.00011 -0.00003 -0.00005 -0.00010 0.00015 0.00002 -0.00014 -0.00014 0.00024 0.00033 -0.00032 0.00005 -0.00007 0.00002 0.00000 0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00015 0.00010 -0.00024 0.00018 0.00043 0.00036 -0.00025 -0.00033 -0.00040 -0.00039 -0.00017 -0.00072 0.00213 -0.00233 0.00012 -0.00062 0.00013 -0.00060 0.00007 0.00003 0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00012 -0.00012 -0.00008 0.00062 0.00062 0.00066 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00246 0.00240 0.00239 -0.00226 -0.00232 -0.00233 0.00022 -0.00044 -0.00045 -0.00028 0.00032 0.00011 0.00002 0.00056 0.00004 0.00004 0.00009 0.00003 0.00010 0.00004 0.00013 0.00001 0.00009 0.00004 0.00005 0.00005 0.00003 0.00006 0.00015 0.00034 0.00008 -0.00009 0.00001 0.00009 0.00011 -0.00020 -0.00011 0.00007 0.00004 -0.00004 0.00007 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00021 -0.00022 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00006 0.00018 -0.00017 -0.00002 0.00016 0.00041 0.00056 -0.00025 -0.00042 -0.00048 -0.00027 -0.00033 -0.00031 0.00213 -0.00234 0.00087 -0.00084 0.00087 -0.00084 0.00006 0.00004 0.00006 0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00064 -0.00064 -0.00062 0.00107 0.00107 0.00109 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00246 0.00243 0.00240 -0.00227 -0.00230 -0.00233 2.77561 2.65406 2.38022 2.36522 2.84101 2.68783 2.68650 2.89953 2.09275 2.09278 2.66663 2.07039 2.66067 2.06955 2.67297 2.06978 2.67650 2.06977 2.07052 2.85401 2.08547 2.08553 2.07703 2.01087 2.14475 2.05777 2.08067 2.12426 2.12709 2.03183 1.90000 1.91474 1.91468 1.93244 1.93224 1.86965 2.09835 2.10980 2.07504 2.10276 2.06008 2.12035 2.09655 2.09259 2.09405 2.09424 2.09447 2.09447 2.09381 2.09372 2.09566 2.14094 1.92183 2.22041 1.92048 1.92060 1.91591 1.86859 1.91901 1.91878 -3.14146 -1.02438 1.02492 0.00149 3.13981 3.14110 -0.00116 -0.00049 3.14044 -3.14158 -0.00009 0.00001 3.14150 3.14159 0.00003 0.00000 -3.14156 -0.00052 -2.10674 2.10552 -3.14145 1.03551 -1.03541 -0.00001 3.14158 -3.14151 0.00009 -0.00001 -3.14159 3.14155 -0.00002 0.00000 3.14157 3.14159 -0.00002 0.00001 -3.14156 3.14159 0.00001 1.02750 -1.02747 -3.14148 -2.11755 2.11066 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000050 0.004382 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.637638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 6 12 5 12 5 7 8 6 14 15 9 16 10 17 11 18 11 19 20 13 21 22 23 1.4687 1.4047 1.2598 1.2518 1.5032 1.4223 1.4216 1.5341 1.1074 1.1074 1.4111 1.0956 1.4079 1.0951 1.4144 1.0953 1.4163 1.0953 1.0956 1.5103 1.1036 1.1036 1.099 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 7 2 2 4 1 1 1 5 5 14 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 3 12 12 12 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 4 6 6 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 3 13 13 21 22 23 22 23 23 115.1949 122.8804 117.9063 119.2133 121.7059 121.867 116.4271 108.8683 109.7021 109.701 110.7225 110.7054 107.1248 120.2249 120.8828 118.8923 120.4787 118.0217 121.4995 120.1264 119.8955 119.9781 119.9915 120.0057 120.0028 119.9651 119.9594 120.0754 122.6564 110.1225 127.2211 110.0267 110.0188 109.7416 107.077 109.975 109.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 12 12 12 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 2 4 4 4 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 14 15 3 13 2 6 2 6 9 16 9 16 10 17 10 17 1 14 15 1 14 15 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 21 22 23 21 22 -179.9771 -58.6737 58.7412 -0.0368 180.0321 179.9219 -0.018 -0.0777 179.9824 -180.0027 -0.0071 -0.003 179.9925 180.002 0.0016 0.0023 -179.9981 0.0071 -120.6707 120.673 -180.0531 59.2691 -59.3872 0.002 180.0017 -179.9936 0.0061 -0.0007 -180.0 179.9998 0.0004 -0.0003 179.998 180.0 -0.0017 -0.0003 -179.9987 179.999 0.0007 58.7306 -59.0091 -180.1309 -121.1965 121.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565572 0.000000 2.261335 4.720091 0.000000 3.748546 2.370182 5.185967 0.000000 2.359282 1.207627 4.149866 1.495643 0.000000 1.451598 2.394917 2.669229 2.558582 1.524480 0.000000 4.354417 3.643153 5.214678 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85928 0.95233 0.88188 0.97323 1.20087 1.26404 0.12909 0.36720 0.46584 1.13247 0.85918 0.97769 0.84008 1.34852 1.10326 0.94758 0.41588 0.19101 0.33152 1.13245 0.85923 0.97410 0.83508 1.31745 1.08188 1.01303 0.43164 0.20045 0.37267 1.17433 0.81385 0.75561 0.43987 0.91051 0.92691 0.78741 -0.06375 -0.26276 0.23398 1.17452 0.81375 0.79077 0.31590 0.94282 0.88128 0.68529 0.07777 0.06868 0.16260 1.17431 0.81410 0.74347 0.65480 0.74983 0.90250 0.97577 0.05025 0.10827 0.20399 1.17436 0.81398 0.75310 0.56098 0.94312 0.93432 0.75076 0.08733 0.08773 0.24120 1.17438 0.81400 0.75576 0.54856 0.92551 0.96228 0.72937 0.04318 0.19045 0.21147 1.17438 0.81409 0.75499 0.51802 0.92047 0.94711 0.75606 -0.02231 0.14595 0.23756 1.17438 0.81411 0.75581 0.52072 0.93869 0.93199 0.75213 0.07235 0.03045 0.23955 1.17441 0.81411 0.75994 0.51771 0.94747 0.92489 0.73885 0.13921 -0.02325 0.23262 1.17459 0.81401 0.81382 0.18824 0.86182 0.88124 0.72848 0.04991 0.06428 0.15463 1.17413 0.81432 0.72586 0.71096 0.89704 0.92190 0.94185 0.16966 0.19110 0.22040 0.50687 0.23902 0.50695 0.23933 0.52044 0.23261 0.51048 0.21211 0.51818 0.24522 0.51807 0.24270 0.51782 0.24333 0.50233 0.24028 0.50233 0.24029 0.50552 0.25558 -2.1014 -0.9975 0.0068 2.3261 -60.7104 -80.1209 -76.1013 7.4805 -0.0144 -0.0741 11.6005 -7.8101 -3.7904 7.4805 -0.0144 -0.0741 -22.7469 0.4164 0.7842 -39.8067 40.9121 -0.2122 12.4118 3.7197 0.3992 0.3934 -3311.1972 -597.2691 -89.0823 142.0461 0.8904 12.6317 1.8024 1.2863 2.4835 -760.0602 -684.6606 -116.2384 -0.3211 0.4232 -9.9505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693193 0.000000 2.331893 4.883255 0.000000 3.828456 2.416056 5.226204 0.000000 2.442868 1.259794 4.231418 1.503226 0.000000 1.468673 2.445625 2.719312 2.581804 1.534068 0.000000 4.414048 3.710043 5.193066 1.422282 2.569819 2.963546 0.000000 4.948811 2.836690 6.579766 1.421626 2.506208 3.879096 2.453076 0.000000 5.823814 4.872401 6.509858 2.456542 3.854018 4.374525 1.411075 2.826535 0.000000 6.236760 4.244412 7.659340 2.456352 3.810812 5.038133 2.830046 1.407914 2.451028 0.000000 6.606508 5.088182 7.631595 2.836955 4.339213 5.239337 2.448495 2.445736 1.414404 1.416296 0.000000 1.404700 4.097859 1.251768 4.995512 3.739093 2.426242 5.304091 6.226430 6.698009 7.447281 7.651746 0.000000 2.390339 4.837078 2.476866 6.216913 4.821315 3.747793 6.700224 7.320832 8.107669 8.625075 8.972980 1.510253 0.000000 2.116602 3.171991 2.672280 2.862457 2.186775 1.107416 2.906244 4.201302 4.246456 5.217072 5.237204 2.697813 4.087411 0.000000 2.116604 3.171823 2.672734 2.863062 2.186572 1.107435 2.907889 4.201464 4.248014 5.217559 5.238255 2.698299 4.087348 1.781857 0.000000 4.054088 4.071040 4.373685 2.196095 2.819180 2.600964 1.095588 3.454162 2.164566 3.925488 3.433341 4.693308 6.165088 2.359119 2.361610 0.000000 4.982566 2.471335 6.895185 2.164073 2.664341 4.185646 3.434282 1.095139 3.921355 2.189240 3.448649 6.349365 7.261754 4.642763 4.642415 4.347017 0.000000 6.471875 5.841846 6.807747 3.448244 4.741412 5.003213 2.175177 3.921809 1.095276 3.443511 2.179060 7.179562 8.646608 4.742533 4.744412 2.486350 5.016615 0.000000 7.122052 4.896160 8.674269 3.448115 4.679228 6.009620 3.925296 2.173496 3.443356 1.095251 2.181009 8.387621 9.493539 6.228080 6.228355 5.020718 2.527878 4.348230 0.000000 7.690791 6.159958 8.630626 3.932604 5.434772 6.307458 3.440267 3.438391 2.179169 2.182118 1.095649 8.707911 10.049264 6.257928 6.259047 4.333817 4.357860 2.508831 2.513041 0.000000 2.649281 4.765269 3.183901 6.352145 4.918214 4.039255 6.959387 7.355387 8.360842 8.690771 9.137084 2.154122 1.103564 4.627959 4.272820 6.519175 7.199233 8.963918 9.504575 10.220191 0.000000 2.651315 4.768229 3.183177 6.354081 4.920693 4.041004 6.960433 7.357790 8.361770 8.692856 9.138525 2.154036 1.103583 4.273992 4.629467 6.519613 7.202209 8.964356 9.506919 10.221508 1.775112 0.000000 3.336239 5.893493 2.638940 7.109474 5.776723 4.562624 7.448418 8.282786 8.837450 9.548534 9.796846 2.147106 1.099040 4.769240 4.768520 6.797047 8.288850 9.279531 10.455065 10.854866 1.803994 1.803906 0.000000 2.2467698 0.3373448 0.2943952 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4382 LenP2D= 14982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.684611600798 -611.768309115108 -0.083697514310 -611.860522798943 -0.092213683834 -611.404904580247 0.455618218696 -611.908918637840 -0.504014057593 -611.945216021749 -0.036297383909 -611.950700886629 -0.005484864880 -611.950984934404 -0.000284047775 -611.951015221074 -0.000030286671 -611.951017807263 -0.000002586188 -611.951059134573 -0.000041327311 -611.951059198482 -0.000000063909 -611.951059231902 -0.000000033420 -611.951059297069 -0.000000065167 -611.951059299283 -0.000000002214 -611.951059299540 -0.000000000257 -611.951059299579 -0.000000000039 -611.951059299581 -0.000000000003 -611.951059300 18 6.097953322852e+02 -2.882525231026e+03 9.344311871025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26743431e-01 -3.92458797e-01 2.65761932e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002002812 0.015184316 -0.000054235 0.015364756 0.074181938 -0.000510946 0.007135313 -0.068890881 0.000339607 0.006110309 0.006553657 -0.000042977 -0.020260396 -0.068416050 0.000492132 0.006984066 -0.000295187 -0.000025237 0.005376577 -0.008608452 0.000086277 -0.002544044 0.011553483 -0.000137925 -0.001909662 -0.010496835 0.000137789 -0.004521829 0.009589360 -0.000137648 -0.010733224 -0.005253027 0.000034321 -0.003533325 0.051271974 -0.000242931 0.021385502 0.006870823 -0.000091899 -0.004030851 -0.002396132 0.001690865 -0.004038722 -0.002453628 -0.001608348 0.003097676 -0.002631896 0.000037280 0.001766153 -0.000393893 0.000007114 -0.001033454 -0.004023339 0.000057752 -0.003081985 0.002676729 -0.000049900 -0.003631560 -0.001291955 0.000004119 -0.002554626 -0.000555818 0.000945794 -0.002550058 -0.000560154 -0.000937381 -0.000793801 -0.001615032 0.000006377 0.074181938 0.016976744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.961649329479 -611.961705722726 -0.000056393247 -611.961704785711 0.000000937015 -611.961706178829 -0.000001393118 -611.961706307229 -0.000000128401 -611.961706312499 -0.000000005270 -611.961706312720 -0.000000000221 -611.961706312797 -0.000000000076 -611.961706312823 -0.000000000026 -611.961706313 9 6.090492444440e+02 -2.859908021947e+03 9.235680419944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812294 -18.767218 -18.765449 -10.036549 -10.003071 -9.972048 -9.934792 -9.932213 -9.929923 -9.927481 -9.925420 -9.923782 -9.910353 -1.017010 -0.963054 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85924 0.95548 0.89467 0.96298 1.18581 1.26339 0.14344 0.37057 0.46478 1.13256 0.85911 0.98048 0.86528 1.34800 1.06599 0.94413 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0.24853 0.51504 0.24873 0.50223 0.24361 0.50223 0.24367 0.50539 0.25090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.232785 -0.186735 -0.247131 0.285825 0.089413 -0.358818 -0.343315 -0.342656 -0.239555 -0.225609 -0.222341 0.278937 -0.747213 0.255466 0.255481 0.243135 0.278902 0.234322 0.236475 0.236234 0.254159 0.254099 0.243709 0.00000 -8.52244193e-01 -4.92300814e-01 5.72493541e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1662 -1.2513 0.0146 2.5017 -58.8187 -81.5764 -76.6691 7.4746 -0.0829 0.0638 13.5361 -9.2217 -4.3144 7.4746 -0.0829 0.0638 -17.6846 -6.8681 0.9135 -41.4784 37.5658 -0.1698 13.1701 2.6495 0.5075 0.5413 -3335.3814 -631.8182 -90.1050 133.8340 -0.9825 14.5693 2.9428 0.8492 2.9206 -780.2156 -703.6611 -121.7341 0.6348 0.0799 -9.3479 0 -611.9617063 9.125E-9 9.464E-5 10.0637293,-6.8560831,-3.2076462,5.5571481,-0.0615979,0.0474267 C01[X(C10H10O3)] -0.8522442 -0.4923008 0.0057249 @ 0.000219294 -0.000043057 -0.000044469 -0.000063316 -0.000282981 0.000056582 0.000030477 0.000102237 -0.000060551 -0.000072606 -0.000048633 0.000042572 0.000032036 0.000513698 -0.000158725 0.000074604 -0.000173735 0.000054407 0.000018325 -0.000032614 0.000006026 0.000090685 0.000018436 0.000006577 0.000012058 -0.000072276 -0.000004034 -0.000042231 0.000037623 -0.000002865 -0.000041791 0.000001304 0.000000086 -0.000221028 -0.000028524 0.000167065 -0.000087693 -0.000045382 -0.000050479 -0.000029549 -0.000001283 -0.000009295 -0.000012731 -0.000018423 0.000002939 0.000009959 -0.000015490 0.000002584 -0.000027490 0.000021872 -0.000000287 0.000000890 -0.000009983 -0.000002028 -0.000015033 0.000018692 0.000000567 -0.000026878 0.000001285 0.000000263 0.000025123 0.000008560 0.000009546 0.000046785 0.000022019 -0.000011563 0.000080110 0.000026653 -0.000004921 168.10519999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000222851 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10462.inp" -scrdir="/scratch/" chk=000222851-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 000222851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000512 0.000094 0.003656 0.001146 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.937299e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.3290496780 150 352 150 47 47 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693193 0.000000 2.331892 4.883255 0.000000 3.828455 2.416055 5.226204 0.000000 2.442868 1.259794 4.231419 1.503225 0.000000 1.468673 2.445625 2.719312 2.581803 1.534068 0.000000 4.414047 3.710043 5.193066 1.422282 2.569820 2.963546 0.000000 4.948811 2.836689 6.579766 1.421626 2.506208 3.879096 2.453076 0.000000 5.823814 4.872402 6.509859 2.456543 3.854019 4.374525 1.411076 2.826536 0.000000 6.236759 4.244412 7.659340 2.456352 3.810811 5.038132 2.830046 1.407914 2.451028 0.000000 6.606507 5.088182 7.631596 2.836955 4.339213 5.239336 2.448495 2.445736 1.414404 1.416296 0.000000 1.404700 4.097859 1.251767 4.995512 3.739093 2.426242 5.304091 6.226430 6.698009 7.447281 7.651745 0.000000 2.390340 4.837078 2.476866 6.216913 4.821315 3.747793 6.700224 7.320831 8.107669 8.625074 8.972980 1.510253 0.000000 2.116601 3.171991 2.672280 2.862457 2.186775 1.107416 2.906244 4.201302 4.246456 5.217072 5.237203 2.697813 4.087411 0.000000 2.116604 3.171823 2.672734 2.863062 2.186573 1.107435 2.907889 4.201464 4.248014 5.217559 5.238255 2.698299 4.087348 1.781856 0.000000 4.054087 4.071039 4.373685 2.196094 2.819179 2.600963 1.095588 3.454162 2.164567 3.925487 3.433341 4.693308 6.165087 2.359119 2.361610 0.000000 4.982566 2.471336 6.895185 2.164073 2.664341 4.185646 3.434282 1.095138 3.921355 2.189239 3.448648 6.349365 7.261754 4.642763 4.642415 4.347016 0.000000 6.471875 5.841846 6.807747 3.448244 4.741412 5.003212 2.175176 3.921809 1.095275 3.443511 2.179061 7.179561 8.646607 4.742532 4.744411 2.486350 5.016615 0.000000 7.122052 4.896160 8.674270 3.448116 4.679228 6.009620 3.925297 2.173496 3.443356 1.095252 2.181009 8.387621 9.493539 6.228080 6.228355 5.020718 2.527878 4.348230 0.000000 7.690791 6.159958 8.630626 3.932605 5.434772 6.307457 3.440267 3.438391 2.179168 2.182119 1.095650 8.707911 10.049264 6.257928 6.259047 4.333817 4.357860 2.508832 2.513041 0.000000 2.649281 4.765268 3.183900 6.352144 4.918213 4.039255 6.959387 7.355386 8.360842 8.690770 9.137084 2.154122 1.103564 4.627959 4.272820 6.519174 7.199232 8.963918 9.504574 10.220191 0.000000 2.651315 4.768229 3.183177 6.354081 4.920692 4.041004 6.960433 7.357789 8.361770 8.692855 9.138525 2.154036 1.103582 4.273992 4.629467 6.519612 7.202209 8.964356 9.506918 10.221508 1.775111 0.000000 3.336239 5.893492 2.638939 7.109473 5.776722 4.562624 7.448418 8.282785 8.837450 9.548534 9.796845 2.147106 1.099041 4.769240 4.768520 6.797046 8.288850 9.279530 10.455065 10.854866 1.803994 1.803906 0.000000 C10H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1,12.1/rA:23OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s4;s1s5;s4;s4;s7;s8;s9s10;s1s3;s12;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2467697 0.3373448 0.2943952 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= 4851 NPrTT= 25056 LenC2= 4382 LenP2D= 14982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.692907795322 -611.767596857790 -0.074689062468 -611.849119292358 -0.081522434567 -611.405820098812 0.443299193545 -611.927820682362 -0.522000583550 -611.959869677543 -0.032048995181 -611.961564859745 -0.001695182202 -611.961639472049 -0.000074612305 -611.961651148250 -0.000011676200 -611.961654673980 -0.000003525730 -611.961707460436 -0.000052786456 -611.961707515834 -0.000000055398 -611.961707549795 -0.000000033961 -611.961707611473 -0.000000061678 -611.961707619782 -0.000000008309 -611.961707620004 -0.000000000221 -611.961707620054 -0.000000000050 -611.961707620060 -0.000000000006 -611.961707620 18 6.090492270679e+02 -2.859908017481e+03 9.235680331153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 2.95D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.14D+02 2.89D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 4.23D-01 8.81D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.56D-04 1.82D-03. 53 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.09D-08 2.09D-05. 11 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.49D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 6.41D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.121 -7.561 121.986 0.001 -0.001 55.483 270.338 -22.549 285.135 0.003 -0.025 83.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.300S Mon Dec 4 04:55:08 2017 -18.81229 -18.76722 -18.76545 -10.03655 -10.00307 -9.97205 -9.93479 -9.93221 -9.92993 -9.92748 -9.92542 -9.92378 -9.91035 -1.01701 -0.96305 -0.93607 -0.79784 -0.72498 -0.70219 -0.69537 -0.66225 -0.58710 -0.56499 -0.53016 -0.50211 -0.47967 -0.45123 -0.44631 -0.43221 -0.41848 -0.40553 -0.40332 -0.39514 -0.39285 -0.36933 -0.36320 -0.36009 -0.33436 -0.33079 -0.32187 -0.32069 -0.30938 -0.26582 -0.24801 -0.24503 -0.23426 -0.21358 -0.10607 -0.05727 -0.05112 -0.01802 0.04051 0.07526 0.09102 0.09239 0.10278 0.11596 0.12577 0.13079 0.14433 0.15011 0.15639 0.16301 0.17433 0.18190 0.18361 0.19367 0.20598 0.21359 0.23747 0.24646 0.25731 0.26420 0.27012 0.27239 0.27331 0.27410 0.29665 0.30177 0.31648 0.32933 0.35260 0.35549 0.35690 0.35845 0.37397 0.37490 0.38931 0.39407 0.41170 0.41228 0.42593 0.43702 0.45293 0.46901 0.47049 0.49542 0.51685 0.56377 0.57503 0.58746 0.60223 0.61265 0.64342 0.65354 0.66691 0.68183 0.70241 0.74875 0.75313 0.78919 0.81813 0.84733 0.85408 0.86152 0.88125 0.89488 0.91752 0.94480 0.96849 0.98251 1.03571 1.03892 1.07392 1.08608 1.09992 1.10473 1.12782 1.16789 1.22900 1.27401 1.29239 1.35856 1.46870 1.62306 1.65647 1.71864 22.28755 22.36571 22.47966 22.53403 22.55216 22.58153 22.60677 22.65597 22.66919 22.75560 41.50253 41.51259 41.53058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.232779 -0.186733 -0.247125 0.285851 0.089405 -0.358811 -0.343330 -0.342662 -0.239553 -0.225615 -0.222341 0.278929 -0.747216 0.255463 0.255477 0.243133 0.278903 0.234322 0.236478 0.236236 0.254160 0.254100 0.243710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.232779 -0.186733 -0.247125 0.285851 0.089405 0.152128 -0.100197 -0.063759 -0.005231 0.010862 0.013895 0.278929 0.004755 0.00000 -8.57361876e-01 4.83362551e-01 -1.05382466e-04 1.67121105e+02 -7.56051095e+00 1.21985873e+02 8.84588501e-04 -9.86142182e-04 5.54829994e+01 -23.8527 -4.3411 -0.0008 -0.0002 0.0002 4.1294 9.7624 16.7255 37.1770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5586 16.3736 37.1621 62.1797 77.6362 151.1606 193.3602 193.7114 234.0483 307.1677 398.5586 409.8950 414.8735 475.7931 562.7681 578.1489 601.0454 612.8935 646.2520 696.1408 765.4952 767.8043 858.7546 875.0367 933.4742 949.2366 979.9872 989.5758 992.0010 992.5557 1013.3174 1025.6780 1044.2678 1046.9650 1089.0369 1174.6976 1191.7837 1201.3820 1210.3095 1230.2407 1318.4371 1343.3806 1385.4904 1388.7858 1437.1875 1449.6145 1452.3202 1452.4041 1481.9143 1579.1064 1604.0432 1621.1330 1652.0937 2984.7845 3011.1052 3040.4927 3098.9773 3130.8081 3138.8883 3146.9862 3149.7707 3159.9371 3170.8640 1.0885 6.2792 4.3171 3.5296 5.2150 5.0048 2.5632 4.4468 8.2538 6.3167 2.8242 4.5467 3.3239 4.9022 2.7259 2.8495 6.5449 6.4365 6.1228 1.8289 5.6026 1.6597 1.2499 5.8224 1.4312 5.6420 2.0559 6.1842 2.0601 1.3954 1.3669 2.3024 1.6635 3.5260 1.6264 1.0720 1.1803 2.7239 1.0784 3.5300 1.3609 1.6194 1.2514 9.0343 2.2634 1.1133 1.0462 1.0632 2.1111 6.3830 6.5280 8.1501 9.2138 1.0570 1.0367 1.1026 1.0972 1.0851 1.0880 1.1013 1.0924 1.0961 1.1015 0.0004 0.0010 0.0035 0.0080 0.0185 0.0674 0.0565 0.0983 0.2664 0.3511 0.2643 0.4501 0.3371 0.6538 0.5087 0.5612 1.3931 1.4245 1.5066 0.5222 1.9343 0.5765 0.5431 2.6267 0.7348 2.9952 1.1633 3.5680 1.1944 0.8100 0.8269 1.4271 1.0688 2.2772 1.1365 0.8715 0.9877 2.3164 0.9308 3.1478 1.3938 1.7219 1.4153 10.2663 2.7545 1.3784 1.3001 1.3214 2.7315 9.3777 9.8961 12.6197 14.8169 5.5482 5.5383 6.0055 6.2081 6.2667 6.3160 6.4259 6.3854 6.4486 6.5250 2.7957 2.6282 1.4839 0.6204 3.0594 0.9020 13.9814 11.4639 1.0695 1.0234 0.0403 1.2191 0.4552 13.4714 0.2723 16.2725 17.1781 0.3098 9.0478 51.3984 1.2439 55.8821 0.5365 17.3636 1.4297 93.4963 0.8073 2.2303 100.0254 0.7260 0.5190 5.0945 10.5051 34.5630 12.7391 9.6493 86.4656 415.0591 0.0157 26.4642 1.0705 63.5667 66.1966 1.9522 22.5313 11.3040 18.1501 29.3919 0.2112 59.3555 70.4259 67.8873 140.5464 37.6846 1.6057 9.4199 6.1498 0.8313 5.1112 10.5158 16.9517 17.6544 20.3169 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.24 0.44 -0.35 -0.24 -0.44 -0.35 0.00 0.00 0.49 0.00 0.00 -0.33 0.00 0.00 0.16 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.09 0.11 0.02 -0.18 -0.11 -0.03 -0.18 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.01 -0.21 -0.25 0.09 0.22 0.25 0.09 0.00 0.00 -0.45 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 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