Gaussian 09 GINC-KIMIK2034 CBGUSER 000290078 EM64L-G09RevD.01 12-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:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22090.inp" -scrdir="/scratch/" chk=000290078.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 000290078 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 22 10 4 6 10 11 5 12 13 7 14 15 8 16 17 9 18 19 9 20 21 1.379 0.993 1.2076 1.5397 1.54 1.517 1.1236 1.5333 1.1083 1.1109 1.5345 1.108 1.1091 1.4992 1.1126 1.111 1.4996 1.1112 1.1103 1.3368 1.0933 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 6 6 10 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 8 8 16 5 5 5 9 9 18 6 6 9 7 7 8 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 22 6 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 2 3 3 113.057 113.5587 108.1245 109.0514 108.821 108.5054 108.6824 113.2587 108.8845 109.9253 109.7898 108.753 105.9741 113.7636 108.773 109.7108 109.4434 109.1695 105.6643 113.0482 109.9227 109.7068 109.3695 109.2435 105.254 113.9236 110.1759 108.8126 109.0545 109.2635 105.2464 127.0275 113.2418 119.7265 127.0211 113.4524 119.5241 119.3242 109.5021 131.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 6 6 6 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 5 5 18 18 19 19 6 6 20 20 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 3 5 12 13 5 12 13 5 12 13 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 21 0.1298 179.9937 -43.6955 -166.142 78.1758 -164.5624 72.9911 -42.691 77.4286 -45.0179 -160.7001 82.6187 -39.9005 -155.1828 -156.9068 80.5741 -34.7083 -38.811 -161.3302 83.3875 -117.4016 62.4407 118.8273 -61.3303 0.8433 -179.3143 -43.3129 -165.5758 79.2928 78.629 -43.6339 -158.7652 -165.8377 71.8994 -43.2319 81.5193 -41.4039 -156.3113 -156.5883 80.4885 -34.4189 -41.3834 -164.3066 80.786 -35.1531 145.604 87.674 -91.5689 -157.6105 23.1466 -33.831 146.7371 89.7022 -89.7296 -155.7518 24.8164 0.4879 179.8889 179.6868 -0.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 3447 LenP2D= 12512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00222 0.00496 0.00677 0.01138 0.01378 0.01754 0.02023 0.02776 0.02907 0.03641 0.04157 0.04397 0.04544 0.04698 0.04864 0.05050 0.05535 0.05806 0.06182 0.07449 0.08665 0.08734 0.09436 0.09707 0.09927 0.11509 0.12560 0.14375 0.14958 0.15974 0.16310 0.17052 0.18594 0.19955 0.21892 0.24879 0.25534 0.26339 0.27666 0.28896 0.28958 0.31283 0.31648 0.31807 0.32303 0.32456 0.32521 0.32538 0.32592 0.32745 0.32790 0.32934 0.34341 0.34421 0.36425 0.45571 0.49202 0.57893 0.94706 RFO step: Lambda=-1.34768662D-07. 1 2 3 0.00225861 0.00000278 0.00000000 0.00000195 0.00000076 0.00000076 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.65956 1.88261 2.36472 2.93006 2.96194 2.87708 2.08917 2.92255 2.09447 2.09078 2.92729 2.09331 2.09229 2.87858 2.09637 2.09035 2.87665 2.10145 2.09419 2.57226 2.07829 2.07970 1.90095 1.98538 1.92330 1.92797 1.89876 1.85656 1.86711 2.00036 1.88912 1.89534 1.90930 1.90838 1.85582 2.00622 1.88359 1.91888 1.90686 1.88816 1.85427 1.97566 1.90486 1.89985 1.94172 1.88214 1.85517 1.99684 1.91743 1.90175 1.92359 1.87922 1.83770 2.22632 2.00685 2.04947 2.22479 2.01399 2.04413 2.11531 1.94216 2.22529 0.01667 -3.09609 -0.69974 -2.83568 1.43971 -2.83727 1.30998 -0.69783 1.38655 -0.74939 -2.75719 1.40191 -0.77073 -2.78860 -2.73029 1.38025 -0.63762 -0.72446 -2.89711 1.36821 -2.68722 0.48546 1.40824 -1.70227 -0.59072 2.58195 -0.80404 -2.93664 1.33119 1.32092 -0.81168 -2.82703 -2.93642 1.21416 -0.80119 1.36108 -0.81303 -2.81797 -2.80212 1.30696 -0.69798 -0.79062 -2.96472 1.31352 -0.59382 2.51104 1.55864 -1.61967 -2.69659 0.40827 -0.45821 2.65707 1.71262 -1.45527 -2.57481 0.54048 -0.08278 3.08552 3.09632 -0.01857 -0.00009 0.00000 0.00010 -0.00001 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00009 -0.00011 0.00011 -0.00045 -0.00010 0.00011 -0.00003 0.00000 -0.00003 0.00008 -0.00003 0.00005 -0.00013 0.00008 0.00006 0.00005 0.00000 -0.00003 -0.00006 0.00001 -0.00002 -0.00003 0.00019 -0.00012 -0.00044 0.00056 0.00004 -0.00024 -0.00037 0.00001 0.00015 0.00025 0.00009 -0.00013 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00016 0.00020 -0.00016 -0.00009 0.00003 -0.00017 -0.00018 0.00012 -0.00004 0.00024 -0.00002 -0.00012 0.00004 -0.00016 0.00012 -0.00011 0.00002 0.00008 0.00017 -0.00034 0.00018 -0.00037 -0.00074 -0.00123 -0.00132 -0.00126 -0.00201 -0.00210 -0.00203 -0.00137 -0.00145 -0.00139 -0.00006 -0.00022 -0.00004 0.00033 0.00018 0.00036 0.00034 0.00018 0.00037 0.00132 0.00092 0.00077 0.00038 0.00058 0.00018 0.00091 0.00085 0.00090 0.00086 0.00080 0.00085 0.00090 0.00085 0.00089 0.00059 0.00031 0.00041 0.00062 0.00035 0.00044 0.00062 0.00034 0.00044 0.00143 0.00159 0.00176 0.00192 0.00152 0.00168 -0.00093 -0.00138 -0.00072 -0.00117 -0.00075 -0.00120 -0.00043 0.00002 -0.00059 -0.00014 0.00000 0.00008 0.00013 -0.00006 -0.00011 0.00013 -0.00001 0.00004 -0.00007 0.00004 -0.00003 0.00005 -0.00007 0.00004 0.00002 0.00001 0.00015 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00040 0.00016 -0.00010 0.00000 -0.00022 0.00029 -0.00013 -0.00017 -0.00010 0.00003 0.00009 0.00008 0.00008 0.00002 0.00023 -0.00010 -0.00006 -0.00015 0.00008 0.00034 0.00019 0.00003 -0.00021 -0.00025 -0.00014 -0.00014 0.00002 -0.00007 0.00019 -0.00008 0.00009 0.00001 0.00001 -0.00002 -0.00011 0.00014 -0.00003 -0.00006 0.00020 -0.00014 0.00021 0.00017 -0.00136 -0.00128 -0.00134 -0.00111 -0.00103 -0.00109 -0.00088 -0.00080 -0.00087 -0.00040 -0.00052 -0.00048 -0.00059 -0.00071 -0.00067 -0.00070 -0.00082 -0.00078 0.00032 0.00027 0.00034 0.00029 0.00018 0.00013 0.00122 0.00112 0.00095 0.00104 0.00094 0.00077 0.00123 0.00113 0.00097 0.00058 0.00042 0.00033 0.00085 0.00068 0.00060 0.00082 0.00066 0.00057 0.00192 0.00182 0.00227 0.00217 0.00184 0.00174 -0.00112 -0.00139 -0.00104 -0.00132 -0.00088 -0.00116 -0.00062 -0.00035 -0.00052 -0.00024 -0.00018 -0.00001 0.00002 0.00005 -0.00055 0.00003 0.00010 0.00001 -0.00007 0.00001 0.00005 0.00002 -0.00002 -0.00009 0.00010 0.00008 0.00020 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00037 0.00034 -0.00022 -0.00044 0.00034 0.00033 -0.00038 -0.00054 -0.00008 0.00018 0.00034 0.00017 -0.00004 0.00003 0.00022 -0.00013 -0.00002 -0.00015 0.00006 0.00050 0.00040 -0.00013 -0.00030 -0.00023 -0.00031 -0.00032 0.00014 -0.00011 0.00042 -0.00010 -0.00002 0.00005 -0.00015 0.00010 -0.00023 0.00016 0.00005 0.00011 -0.00013 0.00003 -0.00017 -0.00057 -0.00259 -0.00260 -0.00260 -0.00311 -0.00313 -0.00312 -0.00225 -0.00226 -0.00226 -0.00047 -0.00074 -0.00052 -0.00026 -0.00053 -0.00031 -0.00036 -0.00064 -0.00042 0.00163 0.00119 0.00111 0.00067 0.00075 0.00031 0.00213 0.00197 0.00185 0.00190 0.00174 0.00162 0.00214 0.00198 0.00186 0.00117 0.00073 0.00075 0.00147 0.00103 0.00104 0.00144 0.00100 0.00101 0.00336 0.00342 0.00403 0.00409 0.00336 0.00342 -0.00205 -0.00278 -0.00176 -0.00249 -0.00163 -0.00235 -0.00106 -0.00032 -0.00111 -0.00038 2.65938 1.88260 2.36474 2.93011 2.96138 2.87711 2.08927 2.92256 2.09440 2.09079 2.92734 2.09333 2.09227 2.87849 2.09647 2.09043 2.87685 2.10140 2.09417 2.57225 2.07831 2.07967 1.90133 1.98573 1.92308 1.92753 1.89910 1.85689 1.86673 1.99982 1.88904 1.89552 1.90964 1.90855 1.85578 2.00625 1.88381 1.91874 1.90684 1.88801 1.85432 1.97616 1.90526 1.89973 1.94142 1.88191 1.85486 1.99652 1.91758 1.90164 1.92401 1.87911 1.83768 2.22637 2.00670 2.04957 2.22456 2.01415 2.04418 2.11542 1.94203 2.22533 0.01651 -3.09666 -0.70233 -2.83828 1.43711 -2.84039 1.30685 -0.70095 1.38430 -0.75165 -2.75945 1.40145 -0.77147 -2.78912 -2.73054 1.37972 -0.63793 -0.72482 -2.89774 1.36779 -2.68558 0.48665 1.40935 -1.70160 -0.58997 2.58227 -0.80192 -2.93468 1.33304 1.32282 -0.80994 -2.82541 -2.93429 1.21614 -0.79933 1.36225 -0.81229 -2.81722 -2.80065 1.30799 -0.69694 -0.78918 -2.96372 1.31454 -0.59047 2.51446 1.56268 -1.61558 -2.69323 0.41169 -0.46027 2.65430 1.71086 -1.45776 -2.57644 0.53812 -0.08383 3.08519 3.09521 -0.01895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000021 0.008552 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.023966e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 22 10 4 6 10 11 5 12 13 7 14 15 8 16 17 9 18 19 9 20 21 1.4074 0.9962 1.2514 1.5505 1.5674 1.5225 1.1055 1.5465 1.1083 1.1064 1.5491 1.1077 1.1072 1.5233 1.1093 1.1062 1.5223 1.112 1.1082 1.3612 1.0998 1.1005 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 4 4 4 6 6 10 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 8 8 16 5 5 5 9 9 18 6 6 9 7 7 8 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 22 6 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 2 3 3 108.9166 113.7542 110.197 110.4644 108.7907 106.373 106.9774 114.6122 108.2387 108.5952 109.3947 109.3421 106.3306 114.948 107.9216 109.9435 109.2553 108.1838 106.2417 113.1971 109.1403 108.8535 111.2523 107.8384 106.2936 114.4107 109.8608 108.9622 110.2134 107.6711 105.2927 127.5587 114.9839 117.4261 127.4709 115.3932 117.1199 121.1984 111.2778 127.4999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 22 6 6 6 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 5 5 18 18 19 19 6 6 20 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 3 5 12 13 5 12 13 5 12 13 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 0.9554 -177.3929 -40.0921 -162.4723 82.4891 -162.5637 75.0561 -39.9825 79.4433 -42.9369 -157.9755 80.3237 -44.1597 -159.7751 -156.4339 79.0827 -36.5327 -41.5086 -165.992 78.3926 -153.9661 27.8148 80.6864 -97.5327 -33.8458 147.9351 -46.0682 -168.2573 76.2716 75.6831 -46.5059 -161.977 -168.2446 69.5663 -45.9048 77.984 -46.5831 -161.4576 -160.5496 74.8834 -39.9911 -45.299 -169.8661 75.2594 -34.0236 143.8722 89.3037 -92.8004 -154.5035 23.3924 -26.2537 152.2391 98.1261 -83.3811 -147.5258 30.967 -4.7427 176.7871 177.4061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234052 0.000000 2.366394 2.484269 0.000000 3.408198 3.086497 1.539746 0.000000 4.767428 4.455009 2.566384 1.533288 0.000000 3.429818 3.093430 1.540029 2.576438 2.953529 0.000000 5.068434 5.305601 2.949235 2.569385 1.534468 3.142532 0.000000 4.502095 4.559581 2.535159 3.303864 3.030715 1.499181 2.539652 0.000000 5.120131 5.357176 3.020834 3.301649 2.543549 2.539347 1.499595 1.336792 0.000000 1.379012 1.207563 1.517022 2.474964 3.850689 2.486052 4.441149 3.801914 4.497440 0.000000 2.349214 3.321650 1.123636 2.182395 2.961622 2.175479 2.815457 2.629814 2.879199 2.157764 0.000000 3.383011 3.503794 2.168836 1.108314 2.174865 3.505311 2.977810 4.143547 3.965026 2.812922 2.405078 0.000000 3.734551 2.729970 2.184188 1.110869 2.163371 2.983245 3.498186 3.970917 4.145229 2.582469 3.087745 1.772017 0.000000 5.501779 5.156946 3.495092 2.161522 1.108023 4.041668 2.171229 4.105939 3.450577 4.633258 3.831553 2.394829 2.563275 0.000000 5.284609 4.577275 2.978176 2.174424 1.109079 2.847824 2.168479 2.927414 2.665602 4.178860 3.600655 3.068834 2.392513 1.766740 0.000000 4.108683 3.127884 2.185729 2.691678 2.927086 1.112638 3.509633 2.142885 3.048916 2.909518 3.085573 3.764722 2.721542 3.927143 2.455816 0.000000 3.293492 3.025216 2.181755 3.488187 4.051635 1.111042 4.165872 2.140070 3.382363 2.542873 2.670509 4.323837 3.784090 5.130629 3.926433 1.767161 0.000000 4.675530 5.345703 2.944774 2.700108 2.182995 3.532323 1.111174 3.056936 2.138104 4.335066 2.445164 2.729544 3.773414 2.654744 3.081573 4.126284 4.439216 0.000000 6.150424 6.348253 4.045121 3.475180 2.164754 4.157040 1.110297 3.377995 2.140130 5.524121 3.897107 3.777981 4.305730 2.344825 2.634779 4.400473 5.186507 1.765316 0.000000 5.113433 5.188514 3.433014 4.356973 4.092365 2.176344 3.513840 1.093313 2.105179 4.503025 3.472851 5.204197 4.952485 5.154310 3.863608 2.730758 2.333859 4.005161 4.222889 0.000000 6.069136 6.420399 4.080165 4.354959 3.444614 3.512177 2.179401 2.103206 1.093505 5.539885 3.807567 4.945272 5.207575 4.201394 3.512182 3.999896 4.224098 2.716302 2.343345 2.417839 0.000000 0.992992 2.363420 3.265798 4.208745 5.639774 4.230943 6.037812 5.395610 6.085366 1.990052 3.341676 4.135304 4.352384 6.327404 6.111639 4.803687 3.947670 5.649014 7.117272 5.940568 7.038247 0.000000 2.4448822 0.8685298 0.7745756 -9.89766 -9.89588 -9.89474 -9.89379 -9.89360 -1.03117 -0.94230 -0.76796 -0.70937 -0.69463 -0.62154 -0.59490 -0.55907 -0.49713 -0.47683 -0.46166 -0.43164 -0.41207 -0.39950 -0.38733 -0.38236 -0.37132 -0.36956 -0.34682 -0.33068 -0.31648 -0.29431 -0.28427 -0.28238 -0.27882 -0.27221 -0.23200 -0.21053 -0.03832 -0.01149 0.04318 0.08574 0.09575 0.11020 0.11180 0.11636 0.13234 0.13903 0.14555 0.15319 0.16004 0.17631 0.18159 0.19462 0.21695 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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 -18.80020 -18.76213 -10.02916 -9.91752 -9.90241 -9.89766 -9.89588 -9.89474 -9.89379 -9.89360 -1.03117 -0.94230 -0.76796 -0.70937 -0.69463 -0.62154 -0.59490 -0.55907 -0.49713 -0.47683 -0.46166 -0.43164 -0.41207 -0.39950 -0.38733 -0.38236 -0.37132 -0.36956 -0.34682 -0.33068 -0.31648 -0.29431 -0.28427 -0.28238 -0.27882 -0.27221 -0.23200 -0.21053 -0.03832 -0.01149 0.04318 0.08574 0.09575 0.11020 0.11180 0.11636 0.13234 0.13903 0.14555 0.15319 0.16004 0.17631 0.18159 0.19462 0.21695 0.22079 0.22938 0.24707 0.25283 0.26570 0.27022 0.28547 0.29723 0.30780 0.31623 0.33378 0.35442 0.35717 0.36873 0.38206 0.38941 0.40968 0.42112 0.42337 0.43315 0.45078 0.45721 0.46706 0.49451 0.52152 0.53668 0.55124 0.56510 0.58656 0.63188 0.64597 0.66296 0.70605 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128.08440000000002 AuxInfo=1/0/N:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317572 0.000000 2.419465 2.490671 0.000000 3.723472 2.915077 1.550523 0.000000 5.009520 4.360704 2.606398 1.546548 0.000000 3.119885 3.369408 1.567389 2.611268 2.989149 0.000000 5.329303 5.323955 3.051300 2.610051 1.549055 3.217366 0.000000 4.259918 4.809352 2.580310 3.331899 3.060512 1.523281 2.586738 0.000000 5.083351 5.500329 3.079994 3.330187 2.581840 2.588640 1.522259 1.361181 0.000000 1.407376 1.251356 1.522486 2.520339 3.905367 2.512369 4.551475 3.847248 4.559142 0.000000 2.466853 3.267966 1.105541 2.196583 3.029597 2.157742 2.963401 2.647040 2.933288 2.126768 0.000000 3.928959 3.223516 2.169854 1.108347 2.181437 3.527176 2.988977 4.142434 3.950120 2.871442 2.408491 0.000000 3.977570 2.496857 2.173084 1.106392 2.179304 3.031354 3.538325 4.022907 4.199797 2.597108 3.070773 1.772608 0.000000 5.848454 4.954583 3.524807 2.161763 1.107733 4.073004 2.181376 4.139330 3.495445 4.677095 3.905519 2.402951 2.551923 0.000000 5.354471 4.559501 2.996445 2.187650 1.107193 2.861424 2.167003 2.946096 2.710288 4.209196 3.633384 3.082221 2.430640 1.771726 0.000000 3.782471 3.388404 2.197179 2.740431 2.980444 1.109349 3.590306 2.185428 3.130008 2.909893 3.067674 3.807328 2.793878 3.973219 2.497364 0.000000 2.726973 3.459822 2.191086 3.520995 4.081678 1.106165 4.223476 2.139236 3.401538 2.565546 2.603070 4.339958 3.843187 5.157433 3.944189 1.772800 0.000000 5.171725 5.391173 3.136534 2.774234 2.192413 3.693263 1.112042 3.170600 2.173408 4.543010 2.717603 2.753630 3.832233 2.621270 3.087088 4.270855 4.590128 0.000000 6.437217 6.336024 4.138628 3.523151 2.177913 4.189688 1.108196 3.380132 2.137647 5.629437 4.062281 3.831690 4.340971 2.384493 2.593734 4.428246 5.204065 1.764881 0.000000 4.739168 5.550764 3.489448 4.400559 4.130870 2.223750 3.546035 1.099785 2.107462 4.564827 3.478452 5.210423 5.033148 5.195407 3.902624 2.806253 2.364103 4.099061 4.200683 0.000000 5.981082 6.572899 4.132463 4.399504 3.521379 3.545645 2.228287 2.104695 1.100530 5.587565 3.849949 4.942320 5.282294 4.299782 3.602482 4.081107 4.212678 2.737733 2.394730 2.369500 0.000000 0.996234 2.382052 3.283830 4.450511 5.825107 3.944818 6.266883 5.178551 6.051852 1.970349 3.432071 4.605519 4.517598 6.609064 6.129419 4.457377 3.453207 6.111409 7.372128 5.608741 6.960307 0.000000 2.3848502 0.8790820 0.7247747 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= 124 124 124 124 124 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 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= 3442 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.05D-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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.615045130102 -461.626701905625 -0.011656775523 -461.815225342786 -0.188523437161 -461.771427713045 0.043797629741 -461.873319775216 -0.101892062171 -461.880331856976 -0.007012081760 -461.880468721288 -0.000136864312 -461.880485193824 -0.000016472536 -461.880487676926 -0.000002483102 -461.880679713960 -0.000192037034 -461.880680160744 -0.000000446783 -461.880680079437 0.000000081307 -461.880680212240 -0.000000132803 -461.880680220717 -0.000000008478 -461.880680221631 -0.000000000914 -461.880680221843 -0.000000000212 -461.880680221841 0.000000000002 -461.880680222 17 4.600390340278e+02 -2.158674890781e+03 6.964310190509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106154. 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. -4.21538931e-01 -1.54277383e-01 4.17822029e-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 0.003053319 -0.001534904 0.032882774 0.028500595 0.004761448 -0.064821244 0.003197749 -0.002528286 0.006842380 0.002888809 -0.008757282 -0.006590831 -0.002644662 -0.005807244 -0.007395030 0.006570008 0.004498110 -0.009501582 -0.005225087 -0.010997681 0.002007901 0.008874518 0.020290580 -0.004733021 -0.019801497 -0.006803784 0.009615572 -0.026674100 -0.004548437 0.048430493 0.006102142 0.001899359 -0.011705522 -0.000276740 0.000563584 0.001033536 -0.000015552 0.001752464 0.001658164 0.000995991 -0.000301686 0.000015016 -0.000782753 0.000075151 0.001827032 0.002967513 -0.000125450 0.001239073 -0.002411516 -0.001746487 0.000291882 -0.000452735 -0.002568514 -0.000119858 0.001190445 0.002246182 0.000664657 -0.005036423 0.003360101 0.001506493 -0.002035923 0.005944387 0.001748426 0.001015898 0.000328389 -0.004896312 0.064821244 0.013011764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.889392301826 -461.889532968018 -0.000140666192 -461.889532613222 0.000000354796 -461.889533550958 -0.000000937735 -461.889616199096 -0.000082648138 -461.889615918552 0.000000280544 -461.889616453599 -0.000000535047 -461.889616512726 -0.000000059127 -461.889616547759 -0.000000035033 -461.889616548934 -0.000000001175 -461.889616549012 -0.000000000078 -461.889616549045 -0.000000000033 -461.889616549057 -0.000000000012 -461.889616549 13 4.595730016065e+02 -2.144756583387e+03 6.897786113738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104871. 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. (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 -18.809523 -18.766882 -10.034492 -9.921129 -9.907943 -9.900307 -9.899561 -9.898821 -9.894282 -9.894095 -1.014953 -0.934515 -0.759312 -0.704935 -0.688783 -0.617597 -0.594203 -0.554920 -0.493821 -0.475172 -0.456959 -0.428624 -0.408149 -0.402559 -0.387972 -0.378907 -0.367016 -0.364136 -0.343107 -0.332308 -0.313831 -0.299798 -0.283934 -0.280216 -0.278544 -0.274830 -0.232613 -0.210740 -0.053851 -0.017252 0.037628 0.086520 0.097780 0.108265 0.111464 0.121217 0.129561 0.137328 0.143913 0.150614 0.162101 0.175661 0.180575 0.193358 0.206035 0.212105 0.224711 0.240888 0.244905 0.264012 0.268470 0.274276 0.293712 0.304092 0.316368 0.337827 0.346186 0.348569 0.360165 0.376578 0.380278 0.399155 0.410748 0.419727 0.431071 0.438996 0.445614 0.458492 0.488856 0.500605 0.519869 0.544879 0.556666 0.595778 0.605745 0.636264 0.647710 0.691559 0.740579 0.748315 0.815024 0.825839 0.854306 0.867662 0.893012 0.938727 0.949591 0.970831 0.992563 1.034761 1.054749 1.072662 1.108456 1.130288 1.133876 1.170366 1.191611 1.245496 1.272679 1.334500 1.416677 1.496823 1.604995 1.712650 22.360055 22.466499 22.546682 22.611908 22.646151 22.652729 22.688909 22.707708 41.458686 41.537874 29.116115 29.117047 15.956722 15.957019 15.957374 15.956576 15.957928 15.957822 15.958132 15.957936 2.508125 2.858912 1.368095 1.492700 1.459233 1.579156 1.444654 1.691866 1.484292 1.178045 1.296993 1.409511 1.840687 1.486829 1.295931 1.174614 1.145113 1.198552 1.865782 1.543385 1.359840 1.359578 1.425589 1.261529 1.250269 2.337094 2.338597 1.238862 2.264913 1.380750 1.550795 1.258733 1.079074 1.156430 1.075718 1.095217 1.429849 1.363059 1.515372 1.341227 1.538750 1.267860 1.274894 1.332692 1.599962 1.397020 1.636699 1.468455 1.485872 1.123643 1.636732 1.418155 1.420684 1.353440 1.267753 1.599815 1.365785 1.525754 1.965756 1.891190 1.656241 1.990666 2.070950 1.601860 2.272762 1.679759 2.435254 2.245399 2.631019 1.985055 2.018928 1.756769 2.109857 1.851862 2.721791 2.207259 2.715501 2.660197 2.167772 2.634699 2.638985 2.696238 2.822390 2.891370 2.997256 3.025959 2.931951 3.070375 3.028757 2.933497 2.868338 2.784088 2.686849 2.651017 2.643619 2.668788 2.769238 2.711627 2.770686 2.797832 2.771448 3.006731 4.783977 5.179782 57.409179 57.399075 57.411077 57.412226 57.392799 57.395674 57.371133 57.387259 105.854236 105.841668 4.595730016065D+02 PT1339.400S 2018-04-12T18:25:43.000+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 -0.416366 -0.204030 -0.102661 -0.471764 -0.406601 -0.503631 -0.441508 -0.187259 -0.182455 0.103249 0.268581 0.218597 0.237283 0.209358 0.218605 0.232809 0.215779 0.211358 0.205674 0.211988 0.211216 0.371777 0.00000 -9.90031 -9.89956 -9.89882 -9.89428 -9.89410 -1.01495 -0.93452 -0.75931 -0.70494 -0.68878 -0.61760 -0.59420 -0.55492 -0.49382 -0.47517 -0.45696 -0.42862 -0.40815 -0.40256 -0.38797 -0.37891 -0.36702 -0.36414 -0.34311 -0.33231 -0.31383 -0.29980 -0.28393 -0.28022 -0.27854 -0.27483 -0.23261 -0.21074 -0.05385 -0.01725 0.03763 0.08652 0.09778 0.10826 0.11146 0.12122 0.12956 0.13733 0.14391 0.15061 0.16210 0.17566 0.18058 0.19336 0.20604 0.21210 0.22471 0.24089 0.24490 0.26401 0.26847 0.27428 0.29371 0.30409 0.31637 0.33783 0.34619 0.34857 0.36017 0.37658 0.38028 0.39915 0.41075 0.41973 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0.28285 0.15214 -0.01874 -0.15719 -0.09651 -0.11645 -0.08022 -0.29392 0.12406 -0.16039 0.16123 -0.41318 -0.47333 -0.00847 -0.00974 0.00298 0.00370 -0.00145 -0.00295 -0.00079 0.00058 -0.02747 0.01367 0.00040 -0.00004 -0.00090 0.00170 0.00014 0.00016 0.00016 0.00023 0.00058 0.00010 0.00895 0.00276 -0.01253 0.01849 0.00089 0.04386 -0.00481 0.07783 -0.05834 0.00039 0.05120 -0.01234 -0.04490 -0.01717 -0.01577 0.02019 -0.01005 -0.00294 0.07066 0.06575 -0.02299 -0.03999 0.03978 0.01240 -0.01104 -0.00010 0.02402 0.02360 -0.00023 0.02202 1.28499 -0.27158 -0.34126 -0.25901 -0.26469 -0.30354 -0.32542 -0.14432 0.47828 -0.11565 -0.15064 -0.14026 0.09922 -0.11709 -0.11965 0.00679 0.25529 -0.50735 -0.00933 0.40041 -0.04701 -0.24950 -0.03061 0.05963 -0.03803 0.50618 0.08470 -0.10435 -0.40149 0.03042 0.31028 0.04397 -0.15468 -0.07330 0.28160 0.05534 0.19655 -0.23689 -0.13992 0.56851 -0.29264 0.05072 -0.10726 0.24380 -0.10520 0.06865 0.12780 0.00464 -0.71526 0.65469 -0.28954 1.16482 0.89431 0.01793 0.36616 -0.82246 0.44897 -0.17105 -0.50868 -0.44640 0.12632 0.70018 0.12664 0.21468 -0.12713 0.00688 -0.13000 0.00119 -0.60692 -0.24019 -0.11008 0.17517 0.31527 0.38625 -0.00541 0.02264 -0.05613 -0.02326 -0.06770 -0.00005 -0.03162 -0.00098 -0.00440 -0.00046 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 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 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 1.13239 0.85935 0.95555 0.88925 1.04602 1.22274 1.17106 0.25914 0.47123 0.41149 1.13254 0.85915 0.97766 0.84898 1.22664 1.05506 1.09334 0.35734 0.36317 0.31648 1.17431 0.81405 0.72784 0.59198 0.83232 0.86858 0.93127 0.01026 0.02375 0.15164 1.17429 0.81423 0.72286 0.63700 0.87603 0.87069 0.91351 0.09208 0.15902 0.19733 1.17430 0.81425 0.72311 0.63552 0.85290 0.92032 0.88076 0.06744 0.18391 0.14814 1.17428 0.81418 0.72560 0.66683 0.88213 0.86884 0.91587 0.14059 0.11109 0.18669 1.17428 0.81424 0.72535 0.64472 0.90997 0.86910 0.89011 0.15186 0.11698 0.13512 1.17447 0.81417 0.75349 0.49246 0.86898 0.92731 0.77945 0.03328 0.13198 0.21534 1.17449 0.81418 0.75522 0.49140 0.90308 0.88725 0.78018 0.13936 -0.00213 0.23268 1.17473 0.81378 0.81056 0.27144 0.92406 0.71991 0.76381 0.12977 0.16217 0.10646 0.51123 0.22271 0.51469 0.27551 0.51097 0.24371 0.51443 0.28134 0.51399 0.27285 0.50908 0.25963 0.51343 0.25988 0.50905 0.28131 0.51346 0.28169 0.51604 0.27940 0.51633 0.28171 0.47371 0.15045 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 -0.418205 -0.230365 -0.126003 -0.457040 -0.400663 -0.486097 -0.431725 -0.190931 -0.175696 0.123321 0.266067 0.209797 0.245327 0.204227 0.213157 0.231289 0.226692 0.209640 0.204845 0.204565 0.201962 0.375836 0.00000 -4.34783787e-01 1.86798635e-01 3.57264797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1051 0.4748 0.9081 1.5071 -57.6166 -58.4783 -63.5077 4.8607 4.2300 -1.8393 2.2509 1.3892 -3.6402 4.8607 4.2300 -1.8393 23.7916 18.6407 -6.7074 -0.1573 18.8585 25.9727 -1.0224 2.8456 0.9101 -5.7265 -1214.4555 -459.1758 -243.0880 57.3062 72.2873 -7.9303 -54.4841 -5.7784 -65.6908 -308.6614 -280.7032 -122.2399 -17.0587 -2.6355 0.6560 0 -461.8896165 2.902E-9 4.47E-5 1.673526,1.0328537,-2.7063797,3.613784,3.1449238,-1.3674994 C01 [X(C8H12O2)] -0.4347838 0.1867986 0.3572648 @ -0.000042268 -0.000057540 -0.000087621 0.000034683 -0.000051614 -0.000086728 -0.000124924 0.000049380 -0.000061838 0.000019037 -0.000063034 0.000010989 0.000014531 0.000032718 0.000011974 0.000051676 -0.000129342 0.000063932 0.000021306 -0.000061210 0.000009084 0.000003401 0.000044853 -0.000041315 -0.000028275 0.000045524 0.000049918 0.000051320 0.000107172 0.000149327 0.000015957 -0.000013796 0.000011030 0.000018242 0.000016735 -0.000005948 0.000001473 0.000001057 0.000005947 -0.000022046 -0.000004625 0.000013507 0.000002456 -0.000003746 0.000006247 -0.000008722 0.000038341 -0.000021382 0.000004650 0.000009390 0.000004691 -0.000008675 0.000000103 -0.000008708 -0.000002109 0.000005240 0.000006282 -0.000004870 0.000011048 -0.000038044 0.000003960 0.000008576 -0.000009233 -0.000000802 0.000014768 0.000017886 128.08440000000002 AuxInfo=1/0/N:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290078 EM64L-G09RevD.01 12-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:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22822.inp" -scrdir="/scratch/" chk=000290078-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 000290078 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| 0.000176 0.000072 0.045338 0.011860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.540121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.5153631070 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:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317573 0.000000 2.419465 2.490672 0.000000 3.723472 2.915078 1.550523 0.000000 5.009520 4.360704 2.606398 1.546548 0.000000 3.119885 3.369409 1.567389 2.611268 2.989149 0.000000 5.329302 5.323956 3.051300 2.610050 1.549054 3.217366 0.000000 4.259917 4.809352 2.580310 3.331898 3.060512 1.523280 2.586738 0.000000 5.083350 5.500330 3.079994 3.330186 2.581840 2.588639 1.522260 1.361181 0.000000 1.407376 1.251357 1.522487 2.520339 3.905368 2.512370 4.551475 3.847248 4.559142 0.000000 2.466853 3.267966 1.105541 2.196583 3.029598 2.157742 2.963401 2.647040 2.933288 2.126768 0.000000 3.928958 3.223515 2.169854 1.108348 2.181438 3.527176 2.988977 4.142433 3.950120 2.871442 2.408491 0.000000 3.977570 2.496857 2.173085 1.106393 2.179304 3.031354 3.538325 4.022907 4.199797 2.597108 3.070774 1.772609 0.000000 5.848454 4.954583 3.524807 2.161763 1.107733 4.073005 2.181376 4.139330 3.495446 4.677095 3.905519 2.402951 2.551922 0.000000 5.354471 4.559501 2.996445 2.187650 1.107193 2.861424 2.167002 2.946096 2.710288 4.209196 3.633384 3.082221 2.430640 1.771726 0.000000 3.782470 3.388404 2.197178 2.740430 2.980444 1.109349 3.590306 2.185428 3.130008 2.909892 3.067673 3.807328 2.793877 3.973219 2.497364 0.000000 2.726972 3.459822 2.191086 3.520994 4.081678 1.106165 4.223476 2.139236 3.401538 2.565546 2.603070 4.339957 3.843186 5.157433 3.944189 1.772800 0.000000 5.171725 5.391174 3.136534 2.774233 2.192413 3.693262 1.112042 3.170600 2.173408 4.543010 2.717603 2.753631 3.832233 2.621270 3.087088 4.270854 4.590127 0.000000 6.437216 6.336024 4.138628 3.523150 2.177913 4.189687 1.108196 3.380132 2.137647 5.629437 4.062281 3.831690 4.340970 2.384494 2.593734 4.428246 5.204065 1.764880 0.000000 4.739168 5.550764 3.489448 4.400558 4.130870 2.223750 3.546035 1.099785 2.107461 4.564827 3.478452 5.210423 5.033147 5.195407 3.902623 2.806253 2.364103 4.099061 4.200682 0.000000 5.981082 6.572899 4.132462 4.399503 3.521379 3.545645 2.228287 2.104695 1.100530 5.587565 3.849949 4.942321 5.282294 4.299783 3.602482 4.081107 4.212678 2.737733 2.394730 2.369500 0.000000 0.996235 2.382052 3.283831 4.450512 5.825108 3.944818 6.266883 5.178551 6.051852 1.970349 3.432071 4.605519 4.517598 6.609065 6.129419 4.457376 3.453207 6.111409 7.372128 5.608741 6.960307 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:9,7,8,5,6,4,3,10,1,2/CRV:1.3,3.3,8.3,10.1/rA:22OO1CCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s7s8;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3848503 0.8790820 0.7247748 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= 3442 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.05D-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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.631051446689 -461.610455408193 0.020596038496 -461.793417185259 -0.182961777066 -461.733724711541 0.059692473718 -461.868847885529 -0.135123173988 -461.889342532069 -0.020494646541 -461.889479060515 -0.000136528445 -461.889535746150 -0.000056685635 -461.889542651253 -0.000006905103 -461.889638635551 -0.000095984297 -461.889638722773 -0.000000087222 -461.889638733216 -0.000000010443 -461.889638788662 -0.000000055446 -461.889638798444 -0.000000009783 -461.889638799045 -0.000000000601 -461.889638799065 -0.000000000020 -461.889638799072 -0.000000000007 -461.889638799 17 4.595728961480e+02 -2.144756472507e+03 6.897785744531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105079. 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=31104705. 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= 1.16D+02 5.50D+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= 5.31D+01 2.60D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 1.07D-01 4.72D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 3.10D-05 5.84D-04. 34 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 2.36D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 2.07D-13 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.589 -2.261 87.498 6.606 -0.459 68.894 162.696 -5.502 152.139 22.840 5.192 128.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.600S 2018-04-12T18:28:33.000+02:00 -18.80952 -18.76688 -10.03449 -9.92113 -9.90795 -9.90031 -9.89957 -9.89883 -9.89429 -9.89410 -1.01495 -0.93451 -0.75932 -0.70494 -0.68878 -0.61760 -0.59421 -0.55492 -0.49382 -0.47517 -0.45696 -0.42863 -0.40815 -0.40256 -0.38797 -0.37891 -0.36702 -0.36414 -0.34310 -0.33231 -0.31383 -0.29980 -0.28394 -0.28022 -0.27854 -0.27483 -0.23261 -0.21074 -0.05385 -0.01725 0.03763 0.08651 0.09778 0.10826 0.11146 0.12121 0.12956 0.13733 0.14391 0.15061 0.16210 0.17566 0.18056 0.19336 0.20603 0.21211 0.22471 0.24089 0.24491 0.26400 0.26847 0.27427 0.29371 0.30411 0.31635 0.33783 0.34616 0.34856 0.36015 0.37656 0.38026 0.39914 0.41073 0.41973 0.43106 0.43898 0.44561 0.45849 0.48885 0.50061 0.51987 0.54487 0.55669 0.59577 0.60574 0.63627 0.64771 0.69156 0.74058 0.74830 0.81501 0.82584 0.85430 0.86766 0.89301 0.93872 0.94959 0.97083 0.99257 1.03476 1.05475 1.07266 1.10844 1.13028 1.13387 1.17036 1.19161 1.24549 1.27267 1.33449 1.41668 1.49682 1.60500 1.71267 22.36006 22.46650 22.54668 22.61191 22.64615 22.65273 22.68891 22.70771 41.45869 41.53788 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 -0.418214 -0.230382 -0.126293 -0.456740 -0.400866 -0.486075 -0.431716 -0.190850 -0.175751 0.123403 0.266111 0.209759 0.245285 0.204241 0.213202 0.231295 0.226718 0.209660 0.204859 0.204539 0.201975 0.375839 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 -0.042375 -0.230382 0.139818 -0.001696 0.016576 -0.028062 -0.017197 0.013689 0.026224 0.123403 0.00000 -4.22561837e-01 -3.26330935e-01 -2.57968699e-01 1.05588707e+02 -2.26123455e+00 8.74981659e+01 6.60564166e+00 -4.58659998e-01 6.88942964e+01 -10.5961 -0.0004 0.0006 0.0008 10.6420 12.7208 25.5309 70.3812 140.5268 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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