Gaussian 09 GINC-KIMIK2024 CBGUSER 000281858 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11586.inp" -scrdir="/scratch/" chk=000281858.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 000281858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 3 9 9 4 7 8 5 11 6 10 9 12 13 14 15 16 17 18 19 20 21 22 1.4831 1.3665 1.2085 1.5022 1.5252 1.527 1.3384 1.0871 1.5002 1.4911 1.5099 1.1145 1.1144 1.1002 1.0978 1.0938 1.0956 1.0989 1.095 1.101 1.099 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 3 1 1 1 4 4 7 3 3 5 4 4 6 5 5 5 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 5 5 5 20 20 21 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 4 7 8 7 8 8 5 11 11 6 10 10 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 6 6 20 21 22 21 22 22 122.6164 111.5598 101.4597 105.3542 112.7247 111.7842 113.2527 122.4786 114.9361 122.5846 120.337 123.608 116.055 113.7516 109.8819 111.3661 108.7087 108.2796 104.4024 110.5693 111.3036 111.9681 106.3483 108.0754 108.3549 111.7317 110.7104 111.6054 107.0366 107.6708 107.8769 116.3279 119.1432 124.5289 111.0151 112.6332 111.931 106.8061 107.1501 106.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 9 9 9 3 3 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 11 11 4 4 4 10 10 10 4 4 4 6 6 6 5 5 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 4 7 8 2 6 5 11 5 11 5 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 10 6 10 9 12 13 9 12 13 20 21 22 20 21 22 1 2 1 2 1 2 -26.8905 -147.1497 94.5956 -176.7248 3.3429 25.335 -154.9618 138.7311 -41.5657 -92.3434 87.3598 -47.5278 70.4434 -168.1061 -166.9609 -48.9896 72.4609 64.8779 -177.1508 -55.7004 -70.1011 49.1006 169.2803 51.2391 170.4408 -69.3795 179.8859 -60.9124 59.2672 -0.0556 179.9366 -179.7362 0.256 -24.4439 97.6824 -147.1358 155.5633 -82.3104 32.8715 109.3838 -10.3357 -130.933 -70.6237 169.6568 49.0595 22.7129 -157.2134 -100.0594 80.0143 147.0839 -32.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3476 LenP2D= 12486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00290 0.00420 0.00843 0.00984 0.01343 0.01521 0.01834 0.03533 0.04414 0.05157 0.05581 0.05637 0.05708 0.05727 0.06432 0.06759 0.07146 0.07319 0.08951 0.10417 0.12181 0.14724 0.15309 0.15863 0.15994 0.16000 0.16000 0.16001 0.16007 0.16023 0.16038 0.16346 0.18112 0.22709 0.23325 0.24994 0.26017 0.29770 0.29924 0.30165 0.31512 0.32155 0.32183 0.32388 0.33318 0.33581 0.33690 0.33738 0.33794 0.33817 0.33891 0.34066 0.34276 0.34526 0.34846 0.35301 0.49649 0.56473 0.94939 RFO step: Lambda=-3.73694609D-08. 1 2 0.00100138 0.00000096 0.00000091 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A38 A39 A40 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 D47 D48 D49 D50 D51 2.87227 2.63538 2.35877 2.86788 2.90674 2.92280 2.56359 2.07297 2.87092 2.85891 2.89352 2.09955 2.08839 2.08411 2.08410 2.08845 2.08643 2.08618 2.08793 2.09320 2.08493 2.09367 2.13237 1.94046 1.80743 1.85624 1.95341 1.94961 1.94942 2.14768 2.02551 2.10986 2.08462 2.15879 2.03976 2.01255 1.92623 1.94450 1.87247 1.85973 1.83847 1.92121 1.92964 1.92335 1.89360 1.89721 1.89815 1.93706 1.91981 1.92379 1.89822 1.88580 1.89831 2.07734 2.06242 2.14333 1.93786 1.95078 1.93756 1.88720 1.86050 1.88654 -0.51842 -2.61896 1.60749 -3.03929 0.11685 0.46733 -2.69213 2.47923 -0.68023 -1.60328 1.52045 -0.98956 1.10232 -3.08194 -3.08127 -0.98939 1.10954 1.00114 3.09302 -1.09124 -1.13913 0.96236 3.05548 0.98095 3.08244 -1.10763 -3.09938 -0.99789 1.09523 -0.01197 3.12290 -3.13486 0.00001 -0.42053 1.70432 -2.54287 2.72734 -1.43101 0.60499 2.06562 -0.04330 -2.15117 -1.08254 3.09173 0.98386 0.36361 -2.76286 -1.78994 1.36679 2.53106 -0.59540 -0.00004 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00007 0.00008 0.00016 0.00002 0.00005 0.00001 0.00003 -0.00004 0.00002 0.00007 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00016 -0.00010 0.00000 0.00003 -0.00004 0.00009 0.00001 -0.00006 0.00009 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00003 -0.00018 -0.00002 0.00013 -0.00010 0.00018 -0.00022 0.00005 0.00006 0.00003 0.00017 -0.00018 -0.00016 0.00016 0.00005 -0.00003 -0.00018 0.00006 0.00012 0.00006 -0.00011 -0.00007 0.00012 -0.00002 0.00003 -0.00095 -0.00085 -0.00088 0.00101 0.00103 0.00047 0.00052 0.00039 0.00043 0.00044 0.00049 0.00097 0.00109 0.00110 0.00111 0.00123 0.00124 0.00102 0.00113 0.00115 -0.00072 -0.00053 -0.00078 -0.00076 -0.00057 -0.00083 -0.00074 -0.00055 -0.00081 -0.00007 -0.00019 -0.00012 -0.00024 0.00010 -0.00006 0.00015 0.00021 0.00005 0.00026 0.00147 0.00135 0.00144 0.00136 0.00124 0.00133 -0.00056 -0.00054 -0.00055 -0.00053 -0.00061 -0.00059 -0.00010 0.00008 -0.00002 -0.00009 -0.00004 -0.00008 -0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00012 0.00004 0.00009 0.00005 -0.00002 0.00002 -0.00017 -0.00007 0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00005 -0.00003 -0.00005 -0.00010 -0.00007 0.00007 0.00003 0.00001 0.00007 -0.00013 0.00000 0.00003 0.00001 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00002 -0.00006 0.00002 0.00004 0.00000 -0.00052 -0.00058 -0.00045 0.00043 0.00061 0.00014 0.00027 0.00027 0.00040 0.00004 0.00017 0.00095 0.00088 0.00096 0.00085 0.00078 0.00086 0.00098 0.00091 0.00099 0.00057 0.00050 0.00056 0.00066 0.00059 0.00065 0.00052 0.00045 0.00051 0.00013 0.00023 -0.00002 0.00009 -0.00002 0.00007 0.00003 -0.00012 -0.00003 -0.00007 -0.00002 -0.00005 -0.00003 0.00008 0.00006 0.00007 -0.00035 -0.00017 -0.00043 -0.00025 -0.00038 -0.00020 -0.00016 0.00014 0.00006 0.00007 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00028 -0.00005 0.00009 0.00008 -0.00006 0.00010 -0.00016 -0.00012 0.00012 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00014 -0.00003 -0.00013 -0.00006 0.00008 -0.00020 0.00011 -0.00015 0.00008 0.00007 0.00010 0.00004 -0.00018 -0.00013 0.00017 0.00011 0.00001 -0.00015 0.00007 0.00008 0.00004 -0.00009 -0.00012 0.00014 0.00002 0.00003 -0.00147 -0.00143 -0.00133 0.00144 0.00163 0.00061 0.00079 0.00065 0.00084 0.00048 0.00066 0.00192 0.00197 0.00206 0.00196 0.00201 0.00210 0.00200 0.00204 0.00213 -0.00015 -0.00003 -0.00022 -0.00010 0.00002 -0.00018 -0.00023 -0.00011 -0.00030 0.00006 0.00005 -0.00014 -0.00015 0.00007 0.00001 0.00018 0.00009 0.00002 0.00019 0.00145 0.00131 0.00141 0.00144 0.00130 0.00140 -0.00091 -0.00071 -0.00099 -0.00078 -0.00099 -0.00079 2.87211 2.63553 2.35883 2.86795 2.90673 2.92278 2.56357 2.07298 2.87089 2.85893 2.89356 2.09954 2.08838 2.08412 2.08408 2.08845 2.08639 2.08620 2.08794 2.09319 2.08492 2.09369 2.13209 1.94040 1.80752 1.85632 1.95335 1.94971 1.94927 2.14755 2.02563 2.10987 2.08465 2.15875 2.03977 2.01254 1.92637 1.94448 1.87234 1.85968 1.83855 1.92101 1.92975 1.92320 1.89368 1.89729 1.89825 1.93710 1.91962 1.92366 1.89839 1.88590 1.89832 2.07720 2.06248 2.14341 1.93789 1.95069 1.93744 1.88734 1.86052 1.88657 -0.51990 -2.62039 1.60616 -3.03785 0.11848 0.46793 -2.69134 2.47988 -0.67939 -1.60280 1.52111 -0.98764 1.10428 -3.07988 -3.07931 -0.98739 1.11164 1.00314 3.09506 -1.08911 -1.13928 0.96233 3.05526 0.98084 3.08246 -1.10780 -3.09961 -0.99800 1.09493 -0.01191 3.12295 -3.13500 -0.00014 -0.42045 1.70433 -2.54270 2.72742 -1.43099 0.60517 2.06707 -0.04199 -2.14975 -1.08110 3.09303 0.98527 0.36270 -2.76356 -1.79092 1.36600 2.53007 -0.59619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.005334 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341857e-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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 3 9 9 4 7 8 5 11 6 10 9 12 13 14 15 16 17 18 19 20 21 22 1.5199 1.3946 1.2482 1.5176 1.5382 1.5467 1.3566 1.097 1.5192 1.5129 1.5312 1.111 1.1051 1.1029 1.1029 1.1052 1.1041 1.104 1.1049 1.1077 1.1033 1.1079 -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 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 A38 A39 A40 3 1 1 1 4 4 7 3 3 5 4 4 6 5 5 5 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 5 5 5 20 20 21 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 4 7 8 7 8 8 5 11 11 6 10 10 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 6 6 20 21 22 21 22 22 122.176 111.1799 103.558 106.3549 111.9221 111.7043 111.6936 123.0527 116.0533 120.8859 119.4398 123.6898 116.8694 115.3107 110.365 111.4119 107.2845 106.5549 105.3366 110.0772 110.56 110.2001 108.4953 108.7024 108.756 110.9854 109.9968 110.2252 108.7598 108.0482 108.7652 119.0229 118.1677 122.8038 111.0311 111.7712 111.0143 108.1288 106.5988 108.0907 -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 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 D47 D48 D49 D50 9 9 9 3 3 1 1 7 7 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 11 11 4 4 4 10 10 10 4 4 4 6 6 6 5 5 12 12 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 3 3 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 4 7 8 2 6 5 11 5 11 5 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 10 6 10 9 12 13 9 12 13 20 21 22 20 21 22 1 2 1 2 1 -29.7035 -150.0553 92.1022 -174.1385 6.6947 26.7758 -154.2478 142.0496 -38.974 -91.8611 87.1153 -56.6977 63.1581 -176.582 -176.5439 -56.688 63.5718 57.3609 177.2167 -62.5234 -65.2674 55.1392 175.0662 56.2041 176.6106 -63.4624 -177.5814 -57.1749 62.7522 -0.6858 178.9291 -179.6143 0.0007 -24.0944 97.6501 -145.696 156.2648 -81.9907 34.6632 118.3512 -2.481 -123.2528 -62.0247 177.1431 56.3712 20.8332 -158.2999 -102.5558 78.3111 145.0192 -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|-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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.189201 0.000000 1.483085 3.568692 0.000000 2.468529 4.037922 1.502227 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3.528024 3.521799 2.608914 6.443923 5.229437 5.846591 5.321863 6.489409 5.894319 0.000000 4.925221 5.815119 4.192901 2.677012 2.178122 3.530638 5.021209 4.953247 4.728784 1.103299 2.461470 3.972841 3.780313 6.066523 4.957495 5.040944 4.838176 6.011822 4.968508 1.790178 0.000000 4.960911 5.260066 4.582505 3.273192 2.172185 2.845546 5.795814 5.074022 4.338878 1.107921 3.573434 2.903905 2.917951 6.702437 5.864227 6.025854 4.582403 6.091715 5.305051 1.776398 1.789945 0.000000 1.4923452 1.2992237 0.8367586 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3470 LenP2D= 12427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.600616545190 -461.596998941763 0.003617603427 -461.774590418391 -0.177591476628 -461.260171559336 0.514418859055 -461.842658210709 -0.582486651373 -461.887156448655 -0.044498237945 -461.888153885016 -0.000997436362 -461.888203994880 -0.000050109864 -461.888209081604 -0.000005086723 -461.888312907011 -0.000103825407 -461.888312900459 0.000000006552 -461.888313135969 -0.000000235510 -461.888313240320 -0.000000104352 -461.888313259971 -0.000000019651 -461.888313260742 -0.000000000771 -461.888313260765 -0.000000000023 -461.888313260770 -0.000000000005 -461.888313261 17 4.602036158572e+02 -2.180991623519e+03 7.072120116502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106384. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20410127e-01 -1.90820604e+00 -5.23816954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009755535 -0.003575506 0.003594953 -0.012850596 0.066609918 0.010256682 0.005950343 0.000283001 0.002059877 0.014057730 -0.005677076 0.002311931 -0.011780423 -0.000830979 -0.001496805 -0.010793385 0.002940918 -0.004219417 0.007180848 -0.002632273 0.004842343 0.006855867 -0.000767242 -0.007580429 -0.001134558 -0.032035121 -0.009284139 -0.007010493 -0.009601793 0.002218364 -0.001957648 -0.006578691 0.000739982 0.001687523 0.000891257 0.001711465 0.006006858 -0.000980759 -0.000897129 0.001268420 0.001649958 -0.003150649 -0.003737654 -0.000540774 0.002649292 0.001921758 -0.007322286 -0.001894206 -0.005710155 0.000850651 -0.002665236 0.003618515 0.002032862 0.002106101 0.001300892 -0.006550688 -0.000848699 -0.003399663 0.002558140 0.002900230 0.002051900 -0.003164973 0.000363041 -0.003281613 0.002441456 -0.003717550 0.066609918 0.010446129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.896366757026 -461.896380287229 -0.000013530203 -461.896380287694 -0.000000000465 -461.896380319790 -0.000000032096 -461.896380340325 -0.000000020535 -461.896380340862 -0.000000000537 -461.896380340919 -0.000000000057 -461.896380340927 -0.000000000008 -461.896380341 8 4.596176213394e+02 -2.163515490406e+03 6.988487154430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105126. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.795347 -18.747286 -10.024723 -9.983440 -9.931768 -9.924892 -9.910679 -9.906046 -9.899493 -9.895515 -0.994181 -0.924094 -0.765051 -0.734666 -0.663733 -0.635498 -0.635003 -0.561881 -0.527961 -0.463770 -0.456539 -0.432970 -0.422897 -0.388609 -0.380414 -0.375586 -0.370698 -0.369402 -0.357582 -0.350393 -0.336092 -0.328117 -0.319631 -0.318801 -0.283181 -0.244451 -0.229276 -0.212305 -0.038681 -0.034588 0.043505 0.077199 0.082391 0.104869 0.108857 0.114519 0.125315 0.126439 0.130788 0.148271 0.158247 0.168043 0.173225 0.176597 0.180190 0.193343 0.195953 0.202763 0.209080 0.221470 0.240320 0.244484 0.258225 0.265700 0.286263 0.296080 0.311060 0.323261 0.342023 0.358728 0.365077 0.377408 0.387115 0.398826 0.405798 0.421903 0.434200 0.452515 0.477571 0.481608 0.499248 0.526487 0.545010 0.560442 0.606969 0.655700 0.700450 0.736562 0.797720 0.811098 0.827445 0.854199 0.864663 0.896048 0.925212 0.952463 0.963499 0.979355 1.000119 1.055737 1.067017 1.081846 1.100331 1.117418 1.127997 1.133795 1.150736 1.238538 1.242513 1.255966 1.324079 1.350597 1.663237 1.747515 22.349211 22.452031 22.524442 22.600251 22.617978 22.628801 22.639761 22.728971 41.515482 41.563679 29.115388 29.117047 15.957752 15.961360 15.957015 15.954977 15.954020 15.956171 15.955904 15.955679 2.490233 2.721724 1.566300 1.537862 1.487366 1.448782 1.362452 1.793609 1.584356 1.367184 1.272648 1.073677 1.293228 1.143172 1.539461 1.104535 1.493383 1.272326 1.284484 1.259533 1.385698 1.493466 1.513428 1.318363 2.077479 2.392518 1.410799 2.235432 2.258764 1.486210 2.100809 1.277381 1.135860 1.387751 1.213357 1.082366 1.181245 1.227244 1.334314 1.074870 0.972505 1.191678 1.204854 1.034562 1.434921 1.215288 1.252001 1.230944 1.775787 1.420113 1.417740 1.360014 1.339138 1.392796 1.556779 2.039811 1.306725 1.335293 1.936760 1.708901 2.090293 2.384523 1.924284 2.005612 2.045104 2.514197 1.654187 1.620916 2.547919 1.813494 2.174871 2.108324 2.169547 2.560326 2.849177 2.352324 2.185353 2.261164 2.634854 2.618420 2.877391 3.022501 2.665753 2.837744 3.049567 3.002823 3.036377 2.973778 2.732066 2.635916 2.587395 2.614670 2.650297 2.716091 2.669790 2.606139 2.918646 2.942469 2.796133 2.715040 2.791401 2.926382 5.044055 5.368113 57.410557 57.398386 57.415494 57.384215 57.391936 57.385621 57.394074 57.399837 105.848988 105.840867 4.596176213394D+02 PT718.300S 2018-04-25T11:08:35.000+02:00 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 O O C C C C C C C C H H H H H H H H H H H H -0.226030 -0.201131 0.288091 -0.419281 0.445442 -0.652854 -0.726139 -0.712469 0.180956 -0.828628 0.255689 0.254640 0.255412 0.248251 0.237844 0.204181 0.228176 0.246820 0.218761 0.237414 0.236859 0.227996 0.00000 -9.92489 -9.91068 -9.90605 -9.89949 -9.89552 -0.99418 -0.92409 -0.76505 -0.73467 -0.66373 -0.63550 -0.63500 -0.56188 -0.52796 -0.46377 -0.45654 -0.43297 -0.42290 -0.38861 -0.38041 -0.37559 -0.37070 -0.36940 -0.35758 -0.35039 -0.33609 -0.32812 -0.31963 -0.31880 -0.28318 -0.24445 -0.22928 -0.21230 -0.03868 -0.03459 0.04351 0.07720 0.08239 0.10487 0.10886 0.11452 0.12531 0.12644 0.13079 0.14827 0.15825 0.16804 0.17322 0.17660 0.18019 0.19334 0.19595 0.20276 0.20908 0.22147 0.24032 0.24448 0.25822 0.26570 0.28626 0.29608 0.31106 0.32326 0.34202 0.35873 0.36508 0.37741 0.38712 0.39883 0.40580 0.42190 0.43420 0.45252 0.47757 0.48161 0.49925 0.52649 0.54501 0.56044 0.60697 0.65570 0.70045 0.73656 0.79772 0.81110 0.82744 0.85420 0.86466 0.89605 0.92521 0.95246 0.96350 0.97936 1.00012 1.05574 1.06702 1.08185 1.10033 1.11742 1.12800 1.13380 1.15074 1.23854 1.24251 1.25597 1.32408 1.35060 1.66324 1.74752 22.34921 22.45203 22.52444 22.60025 22.61798 22.62880 22.63976 22.72897 41.51548 41.56368 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 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 -18.79535 -18.74729 -10.02472 -9.98344 -9.93177 -9.92489 -9.91068 -9.90605 -9.89949 -9.89552 -0.99418 -0.92409 -0.76505 -0.73467 -0.66373 -0.63550 -0.63500 -0.56188 -0.52796 -0.46377 -0.45654 -0.43297 -0.42290 -0.38861 -0.38041 -0.37559 -0.37070 -0.36940 -0.35758 -0.35039 -0.33609 -0.32812 -0.31963 -0.31880 -0.28318 -0.24445 -0.22928 -0.21230 -0.03868 -0.03459 0.04351 0.07720 0.08239 0.10487 0.10886 0.11452 0.12531 0.12644 0.13079 0.14827 0.15825 0.16804 0.17322 0.17660 0.18019 0.19334 0.19595 0.20276 0.20908 0.22147 0.24032 0.24448 0.25822 0.26570 0.28626 0.29608 0.31106 0.32326 0.34202 0.35873 0.36508 0.37741 0.38712 0.39883 0.40580 0.42190 0.43420 0.45252 0.47757 0.48161 0.49925 0.52649 0.54501 0.56044 0.60697 0.65570 0.70045 0.73656 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85924 0.95289 0.90143 1.12700 1.04350 1.23785 0.29049 0.24853 0.44776 1.13254 0.85914 0.97817 0.85508 1.29431 1.04978 1.02859 0.44497 0.21501 0.37003 1.17456 0.81390 0.75367 0.48787 0.90556 0.67675 0.89920 0.00824 -0.01633 0.02303 1.17437 0.81403 0.74520 0.53640 0.90086 0.91284 0.79955 0.02490 0.23250 0.26207 1.17445 0.81411 0.75482 0.36739 0.92030 0.87267 0.76129 -0.08678 -0.17250 0.17371 1.17421 0.81417 0.72472 0.69428 0.89811 0.88114 0.92802 0.19823 0.09349 0.22546 1.17424 0.81428 0.72725 0.70105 0.89516 0.92147 0.89930 0.18949 0.19579 0.18423 1.17426 0.81428 0.72818 0.68986 0.92215 0.92929 0.85750 0.22492 0.21901 0.12712 1.17464 0.81401 0.80412 0.24486 0.82302 0.87121 0.73761 0.13302 0.03861 0.16314 1.17421 0.81432 0.72424 0.73614 0.89170 0.91417 0.92285 0.18458 0.21971 0.22583 0.51376 0.24140 0.50257 0.24362 0.50568 0.23881 0.50846 0.25189 0.50848 0.25166 0.50884 0.29017 0.51064 0.26340 0.50815 0.25107 0.50870 0.27541 0.50654 0.26019 0.51019 0.25603 0.50688 0.26745 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 O O C C C C C C C C H H H H H H H H H H H H -0.241122 -0.227616 0.273572 -0.402738 0.420546 -0.631830 -0.702252 -0.686566 0.195744 -0.807754 0.244848 0.253811 0.255510 0.239644 0.239855 0.200995 0.225960 0.240783 0.215891 0.233270 0.233783 0.225668 0.00000 -3.49873593e-01 -2.01082446e+00 -5.35619330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8893 -5.1110 -1.3614 5.3635 -53.8190 -71.5339 -59.6420 -1.3752 -0.1687 -3.2063 7.8460 -9.8689 2.0230 -1.3752 -0.1687 -3.2063 -6.1092 -30.4980 -5.1150 2.8378 1.7384 -1.9596 -1.4341 8.5959 -5.8560 -0.2174 -953.8520 -848.5378 -247.9320 1.6311 -8.3518 11.8048 -23.7777 0.1722 -5.5796 -289.5903 -202.7791 -171.3689 -1.7522 -3.7315 -2.5671 0 -461.8963803 6.511E-9 2.101E-5 5.8332733,-7.3372998,1.5040265,-1.0224455,-0.1254377,-2.3838066 C01 [X(C8H12O2)] -0.3498736 -2.0108245 -0.5356193 @ 0.000074493 -0.000039982 0.000030454 0.000028280 0.000034311 -0.000008333 -0.000018861 0.000066523 -0.000024615 -0.000013728 -0.000006121 0.000009055 0.000026012 0.000014181 -0.000004452 -0.000020270 -0.000009643 -0.000005298 0.000007842 -0.000017079 0.000022835 -0.000004213 -0.000008276 -0.000028722 -0.000063353 -0.000036018 -0.000036536 -0.000021471 -0.000012631 0.000021293 -0.000007708 -0.000003398 0.000008109 0.000008567 0.000007425 0.000002038 0.000009648 0.000003380 0.000005840 -0.000008165 0.000008076 -0.000011174 -0.000000927 -0.000007645 -0.000006073 -0.000002782 -0.000002873 -0.000017042 -0.000002268 -0.000008063 0.000010683 0.000005107 -0.000009402 0.000011292 -0.000004985 -0.000011616 0.000011737 0.000000698 0.000016679 0.000001604 0.000004775 0.000010574 0.000005715 0.000003309 0.000011600 0.000001590 128.08440000000002 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000281858 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12087.inp" -scrdir="/scratch/" chk=000281858-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 000281858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000066 0.000022 0.009158 0.002672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.849373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.1527806463 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278586 0.000000 1.519940 3.678818 0.000000 2.506030 4.134653 1.517618 0.000000 2.881233 3.718402 2.527704 1.356595 0.000000 2.511058 2.444061 2.931516 2.484826 1.519224 0.000000 2.402579 4.634875 1.538183 2.532238 3.729215 4.279045 0.000000 2.454869 4.332309 1.546681 2.536041 3.386767 3.611556 2.552851 0.000000 1.394584 1.248208 2.551987 2.897450 2.577131 1.531185 3.683653 3.317259 0.000000 4.371116 4.916075 3.942840 2.531003 1.512868 2.583479 4.988029 4.721362 3.914481 0.000000 3.462808 5.206011 2.229095 1.096967 2.138106 3.498209 2.728506 3.083153 3.978845 2.777077 0.000000 3.090699 2.866046 3.412638 3.070307 2.171918 1.111037 4.901415 3.619792 2.142392 3.036539 4.041344 0.000000 3.322616 2.597045 3.914998 3.341814 2.180645 1.105129 5.134788 4.708025 2.128415 2.718305 4.262639 1.762161 0.000000 2.596633 4.736143 2.178768 3.483342 4.594272 4.877286 1.102866 2.779421 3.986965 5.950560 3.789117 5.418418 5.742390 0.000000 2.660515 4.636258 2.184905 2.768049 3.795985 4.370198 1.102858 3.511726 3.774250 4.926927 2.919209 5.188375 5.040070 1.790055 0.000000 3.391061 5.645966 2.182054 2.817835 4.153908 4.972913 1.105160 2.823701 4.610776 5.232400 2.596028 5.518706 5.865487 1.794253 1.794848 0.000000 2.747540 4.114206 2.198723 2.774974 3.203570 3.184482 3.514671 1.104091 3.148326 4.456198 3.468607 2.882613 4.274620 3.786202 4.357843 3.839778 0.000000 2.646970 4.443189 2.186033 3.487432 4.323136 4.306700 2.779459 1.103956 3.653922 5.730878 4.052420 4.297969 5.367031 2.549218 3.782705 3.155793 1.794914 0.000000 3.430538 5.390705 2.189651 2.820697 3.835915 4.387830 2.827883 1.104887 4.312215 4.966825 2.978932 4.371674 5.479747 3.161227 3.842695 2.649600 1.787646 1.795622 0.000000 4.746789 4.957416 4.573347 3.246897 2.172211 2.887120 5.496887 5.548061 4.133975 1.107676 3.528024 3.521799 2.608913 6.443923 5.229437 5.846591 5.321863 6.489409 5.894319 0.000000 4.925221 5.815118 4.192901 2.677012 2.178122 3.530638 5.021209 4.953247 4.728783 1.103298 2.461470 3.972840 3.780313 6.066523 4.957496 5.040944 4.838176 6.011821 4.968508 1.790178 0.000000 4.960912 5.260066 4.582506 3.273192 2.172186 2.845547 5.795815 5.074023 4.338878 1.107922 3.573434 2.903906 2.917951 6.702438 5.864227 6.025854 4.582404 6.091715 5.305051 1.776398 1.789944 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,7,8,6,4,5,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.1/rA:22OO1CC3C3CCCC3CHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s1s2s6;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4923452 1.2992237 0.8367586 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= 3570 NPrTT= 18012 LenC2= 3470 LenP2D= 12427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.614387577237 -461.568214420919 0.046173156318 -461.752704702508 -0.184490281589 -461.758308518515 -0.005603816007 -461.860208504437 -0.101899985922 -461.895694571606 -0.035486067169 -461.896109385191 -0.000414813585 -461.896261121989 -0.000151736798 -461.896271742817 -0.000010620828 -461.896272398201 -0.000000655384 -461.896386986520 -0.000114588318 -461.896387244385 -0.000000257865 -461.896387112624 0.000000131761 -461.896387280041 -0.000000167417 -461.896387282610 -0.000000002569 -461.896387282977 -0.000000000367 -461.896387283035 -0.000000000058 -461.896387283043 -0.000000000008 -461.896387283 18 4.596175547535e+02 -2.163515305873e+03 6.988485831901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105334. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31105035. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.44D+02 7.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 5.23D+01 1.76D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 1.96D-01 6.47D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 7.36D-05 1.33D-03. 32 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 6.39D-09 9.23D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 3.34D-13 5.16D-08. 1 vectors produced by pass 6 Test12= 4.74D-15 1.45D-09 XBig12= 1.50D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.394 8.204 95.956 1.509 0.858 67.720 180.314 30.519 172.252 6.825 0.020 105.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.300S 2018-04-25T11:11:26.000+02:00 -18.79535 -18.74729 -10.02472 -9.98344 -9.93178 -9.92489 -9.91069 -9.90605 -9.89950 -9.89551 -0.99418 -0.92410 -0.76505 -0.73467 -0.66373 -0.63550 -0.63500 -0.56188 -0.52796 -0.46377 -0.45654 -0.43297 -0.42290 -0.38861 -0.38041 -0.37559 -0.37070 -0.36940 -0.35758 -0.35039 -0.33609 -0.32812 -0.31963 -0.31880 -0.28318 -0.24445 -0.22928 -0.21231 -0.03868 -0.03459 0.04350 0.07720 0.08239 0.10487 0.10886 0.11451 0.12531 0.12643 0.13078 0.14827 0.15824 0.16804 0.17322 0.17659 0.18019 0.19334 0.19595 0.20276 0.20908 0.22147 0.24032 0.24448 0.25822 0.26570 0.28625 0.29608 0.31105 0.32324 0.34202 0.35872 0.36507 0.37741 0.38711 0.39883 0.40579 0.42190 0.43420 0.45250 0.47757 0.48162 0.49924 0.52648 0.54501 0.56044 0.60697 0.65570 0.70044 0.73656 0.79772 0.81109 0.82744 0.85420 0.86466 0.89605 0.92521 0.95246 0.96350 0.97935 1.00012 1.05573 1.06701 1.08184 1.10033 1.11741 1.12800 1.13380 1.15073 1.23854 1.24251 1.25596 1.32407 1.35060 1.66323 1.74752 22.34921 22.45203 22.52444 22.60025 22.61798 22.62880 22.63976 22.72896 41.51548 41.56368 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 O O C C C C C C C C H H H H H H H H H H H H -0.241119 -0.227620 0.273567 -0.402746 0.420542 -0.631810 -0.702241 -0.686611 0.195744 -0.807765 0.244859 0.253806 0.255509 0.239641 0.239854 0.200990 0.225970 0.240791 0.215909 0.233271 0.233787 0.225671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.241119 -0.227620 0.273567 -0.157887 0.420542 -0.122495 -0.021756 -0.003942 0.195744 -0.115035 0.00000 3.52849771e-01 -2.02515995e+00 4.76247198e-01 1.07393805e+02 8.20393750e+00 9.59562484e+01 1.50947553e+00 8.57764562e-01 6.77201046e+01 -3.6769 0.0007 0.0008 0.0010 5.8075 12.5028 49.8068 85.1193 127.4723 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 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