Gaussian 09 GINC-KIMIK2078 CBGUSER 000284155 EM64L-G09RevD.01 30-Mar-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12573.inp" -scrdir="/scratch/" chk=000284155.chk nprocshared=4 mem=3GB #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 000284155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 13 13 13 10 12 10 12 5 6 8 7 10 13 14 15 9 12 11 16 11 17 18 19 20 21 1.4323 1.4288 1.1921 1.1909 1.3847 1.4994 1.4248 1.4222 1.4862 1.5272 1.111 1.116 1.3747 1.4946 1.3854 1.0918 1.4189 1.0903 1.0923 1.098 1.0976 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 7 4 4 4 13 13 14 5 5 9 4 4 11 7 7 11 1 1 2 8 8 9 1 1 3 6 6 6 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 8 7 10 10 13 14 15 14 15 15 9 12 12 11 16 16 11 17 17 2 5 5 9 18 18 3 7 7 19 20 21 20 21 21 110.6911 122.3675 116.8171 120.8154 121.3394 130.3995 108.2611 111.3219 110.0363 110.6898 110.1777 109.2853 105.152 121.7936 108.1493 130.0571 121.5244 118.4764 119.9991 117.2635 121.9083 120.8282 118.761 106.5579 134.6799 121.261 120.0471 118.6919 119.1374 106.3391 134.5235 111.4512 110.8274 112.1893 107.0542 107.5629 107.5137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 12 12 5 5 9 9 4 4 16 16 7 7 17 17 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 2 5 3 7 7 10 7 10 13 14 15 13 14 15 11 16 11 16 9 12 9 12 1 2 1 2 19 20 21 19 20 21 19 20 21 11 17 11 17 1 3 1 3 9 18 9 18 8 18 8 18 179.343 -0.3126 -179.9095 0.1054 -179.5662 0.5023 0.3804 -179.5511 109.1099 -128.4458 -12.6522 -70.8346 51.6097 167.4033 -0.285 179.8315 179.6625 -0.2209 -0.2404 179.7098 179.7046 -0.3452 -179.6558 0.7687 0.4058 -179.1696 -60.0095 -179.1274 60.6815 177.6277 58.5098 -61.6813 62.5648 -56.5531 -176.7442 -0.0176 -179.9968 -179.9557 0.0651 0.1549 -179.8269 -179.9004 0.1178 0.0401 -179.9613 179.9218 -0.0797 0.1136 -179.8849 -179.9069 0.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4218 LenP2D= 14989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.90D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00400 0.01092 0.01334 0.01591 0.01691 0.01793 0.01950 0.02027 0.02067 0.02197 0.02274 0.03499 0.04341 0.04898 0.05359 0.05539 0.05686 0.08888 0.12825 0.13670 0.15949 0.16000 0.16002 0.16060 0.16093 0.20801 0.22153 0.22834 0.24360 0.24813 0.24982 0.24999 0.25834 0.26896 0.30066 0.31538 0.32024 0.32382 0.32948 0.33296 0.33947 0.34008 0.34326 0.34579 0.34658 0.34827 0.37615 0.39794 0.40089 0.40506 0.43148 0.46784 0.47902 0.52163 0.87972 1.09226 RFO step: Lambda=-1.96291103D-07. 1 2 3 0.00261453 0.00000399 0.00000000 0.00000296 0.00000018 0.00000018 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 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 2.75631 2.75285 2.33841 2.33466 2.67418 2.86762 2.69147 2.67565 2.81409 2.93843 2.08953 2.08708 2.65101 2.81196 2.67651 2.07178 2.67829 2.06716 2.06949 2.08552 2.08673 2.08791 1.89809 2.14754 2.01616 2.11911 2.13032 2.26266 1.89015 1.95565 1.90738 1.92043 1.90774 1.88966 1.88144 2.13049 1.90374 2.24895 2.13741 2.06733 2.07844 2.03932 2.11382 2.13004 2.11383 1.86956 2.29980 2.11266 2.08170 2.08882 2.12658 1.86324 2.29337 1.93348 1.92012 1.94340 1.88132 1.89419 1.88963 3.14088 -0.00002 3.14060 -0.00125 -3.11318 0.04163 -0.00097 -3.12935 1.41675 -2.74924 -0.68656 -1.69377 0.42343 2.48611 -0.00288 3.13589 3.10985 -0.03457 0.00413 -3.13304 3.13501 -0.00216 3.13116 -0.00964 0.00136 -3.13944 -1.09088 3.11394 1.01889 3.07530 0.99694 -1.09811 1.03019 -1.04817 3.13997 -0.00322 3.14150 3.13300 -0.00546 0.00213 -3.13975 -3.13464 0.00666 0.00376 3.14091 -3.13498 0.00216 -0.00061 -3.13773 3.13782 0.00070 -0.00007 -0.00011 -0.00011 -0.00009 -0.00014 -0.00005 0.00001 0.00000 -0.00009 -0.00010 -0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00007 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00021 -0.00021 -0.00003 -0.00009 -0.00004 0.00000 -0.00004 0.00017 -0.00005 0.00005 -0.00003 0.00010 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00009 -0.00025 0.00004 0.00022 -0.00002 -0.00005 0.00007 -0.00027 0.00023 0.00019 0.00007 -0.00017 -0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00007 -0.00004 0.00002 -0.00009 0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00008 0.00007 -0.00011 -0.00007 0.00018 -0.00016 0.00011 -0.00002 -0.00007 0.00011 0.00004 0.00040 -0.00006 0.00016 -0.00002 0.00005 -0.00001 0.00013 0.00007 -0.00329 -0.00323 -0.00302 -0.00337 -0.00331 -0.00310 -0.00015 -0.00009 -0.00008 -0.00002 -0.00005 -0.00018 0.00000 -0.00013 0.00017 -0.00035 0.00012 -0.00040 -0.00037 -0.00026 -0.00036 -0.00053 -0.00041 -0.00052 -0.00043 -0.00031 -0.00042 -0.00001 -0.00006 0.00015 0.00010 0.00009 -0.00010 -0.00004 -0.00024 0.00011 0.00013 0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00014 -0.00022 0.00006 0.00008 -0.00015 -0.00002 0.00006 0.00003 -0.00013 -0.00039 -0.00001 0.00009 -0.00006 -0.00013 -0.00011 0.00001 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00005 0.00016 -0.00002 -0.00013 0.00003 0.00001 -0.00004 0.00009 -0.00013 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00008 0.00008 0.00002 -0.00006 0.00005 -0.00001 0.00009 -0.00008 -0.00006 0.00006 0.00000 -0.00001 0.00007 -0.00007 -0.00006 0.00011 -0.00004 0.00019 -0.00004 0.00003 -0.00002 -0.00018 0.00001 -0.00019 -0.00001 -0.00038 0.00003 -0.00006 -0.00001 0.00021 0.00026 -0.00103 -0.00103 -0.00110 -0.00132 -0.00132 -0.00140 -0.00031 -0.00014 -0.00003 0.00013 0.00013 0.00009 0.00010 0.00005 -0.00007 0.00015 -0.00003 0.00019 0.00040 0.00033 0.00033 0.00049 0.00042 0.00041 0.00044 0.00037 0.00036 -0.00039 0.00000 -0.00033 0.00006 -0.00005 0.00042 -0.00010 0.00036 0.00005 0.00009 -0.00011 -0.00007 0.00030 0.00026 -0.00009 -0.00013 -0.00016 -0.00021 -0.00015 -0.00013 -0.00018 -0.00011 0.00002 0.00004 -0.00017 -0.00022 -0.00006 0.00013 -0.00009 -0.00003 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00002 0.00004 -0.00010 0.00002 0.00008 0.00001 -0.00004 0.00003 -0.00018 0.00010 0.00015 0.00009 -0.00015 -0.00002 -0.00002 -0.00011 0.00013 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00017 0.00004 0.00014 0.00003 0.00007 0.00001 -0.00009 -0.00008 0.00005 0.00020 -0.00006 -0.00022 0.00002 -0.00001 -0.00002 0.00034 0.00033 -0.00432 -0.00425 -0.00413 -0.00470 -0.00463 -0.00450 -0.00046 -0.00023 -0.00012 0.00011 0.00008 -0.00009 0.00009 -0.00008 0.00010 -0.00020 0.00009 -0.00021 0.00003 0.00008 -0.00004 -0.00005 0.00000 -0.00011 0.00001 0.00006 -0.00006 -0.00039 -0.00006 -0.00018 0.00015 0.00004 0.00031 -0.00015 0.00012 0.00016 0.00022 -0.00007 -0.00001 0.00028 0.00021 -0.00006 -0.00012 2.75615 2.75264 2.33826 2.33452 2.67400 2.86751 2.69149 2.67568 2.81392 2.93821 2.08947 2.08721 2.65092 2.81192 2.67640 2.07176 2.67829 2.06714 2.06949 2.08547 2.08669 2.08789 1.89814 2.14745 2.01618 2.11919 2.13033 2.26262 1.89018 1.95547 1.90748 1.92059 1.90783 1.88952 1.88142 2.13047 1.90363 2.24908 2.13740 2.06734 2.07845 2.03933 2.11382 2.13003 2.11376 1.86955 2.29987 2.11266 2.08169 2.08883 2.12640 1.86327 2.29351 1.93351 1.92020 1.94341 1.88123 1.89411 1.88968 3.14108 -0.00009 3.14037 -0.00124 -3.11319 0.04160 -0.00063 -3.12902 1.41242 -2.75349 -0.69069 -1.69847 0.41881 2.48161 -0.00334 3.13566 3.10974 -0.03446 0.00422 -3.13313 3.13510 -0.00224 3.13126 -0.00984 0.00146 -3.13965 -1.09085 3.11402 1.01885 3.07526 0.99694 -1.09822 1.03020 -1.04811 3.13991 -0.00361 3.14144 3.13282 -0.00531 0.00218 -3.13944 -3.13479 0.00678 0.00392 3.14113 -3.13505 0.00215 -0.00033 -3.13752 3.13776 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000032 0.008502 0.002615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.417988e-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 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 13 13 13 10 12 10 12 5 6 8 7 10 13 14 15 9 12 11 16 11 17 18 19 20 21 1.4586 1.4567 1.2374 1.2354 1.4151 1.5175 1.4243 1.4159 1.4892 1.5549 1.1057 1.1044 1.4029 1.488 1.4163 1.0963 1.4173 1.0939 1.0951 1.1036 1.1043 1.1049 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 5 5 6 4 4 7 4 4 4 13 13 14 5 5 9 4 4 11 7 7 11 1 1 2 8 8 9 1 1 3 6 6 6 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 8 7 10 10 13 14 15 14 15 15 9 12 12 11 16 16 11 17 17 2 5 5 9 18 18 3 7 7 19 20 21 20 21 21 108.7528 123.045 115.5173 121.4158 122.0583 129.6408 108.2975 112.0502 109.2849 110.0327 109.3052 108.2697 107.7988 122.068 109.0764 128.8551 122.4648 118.4493 119.0857 116.8447 121.1129 122.0422 121.1133 107.1177 131.769 121.0464 119.2724 119.6808 121.844 106.7555 131.4005 110.7801 110.015 111.3488 107.7916 108.5291 108.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 10 10 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 12 12 5 5 9 9 4 4 16 16 7 7 17 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 2 5 3 7 7 10 7 10 13 14 15 13 14 15 11 16 11 16 9 12 9 12 1 2 1 2 19 20 21 19 20 21 19 20 21 11 17 11 17 1 3 1 3 9 18 9 18 8 18 8 179.9592 -0.0012 179.9429 -0.0718 -178.372 2.3851 -0.0558 -179.2987 81.1735 -157.5197 -39.3372 -97.0459 24.2609 142.4434 -0.1647 179.6731 178.1814 -1.9808 0.2367 -179.5097 179.6227 -0.1238 179.4023 -0.5522 0.0782 -179.8764 -62.5031 178.4156 58.3781 176.2018 57.1205 -62.917 59.0258 -60.0555 179.907 -0.1845 179.9949 179.5078 -0.3128 0.1223 -179.8944 -179.6018 0.3815 0.2155 179.9606 -179.6213 0.1238 -0.0349 -179.7789 179.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261795 0.000000 2.261957 4.487988 0.000000 3.699570 3.228553 4.828375 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85914 0.96256 0.88759 1.06674 1.12630 1.21776 0.21764 0.29219 0.46648 1.13247 0.85915 0.97902 0.83763 1.26910 1.14028 0.99489 0.37320 0.22272 0.33366 1.13248 0.85914 0.98169 0.82627 1.10127 1.30746 0.99307 0.17941 0.41275 0.33197 1.17441 0.81378 0.76351 0.38504 0.93042 0.92481 0.72847 -0.23227 -0.14101 0.16629 1.17425 0.81374 0.74711 0.51659 0.94451 0.88667 0.81565 -0.08414 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-1036.9483 -149.2096 -35.1532 36.3170 -21.4106 36.5524 40.6730 32.4389 -451.9242 -313.4613 -207.3315 11.6994 14.7658 -4.6800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350316 0.000000 2.355324 4.647744 0.000000 3.758734 3.220583 4.885279 0.000000 2.371422 2.490744 3.576349 1.415113 0.000000 4.591457 3.202740 6.152100 1.517478 2.578222 0.000000 2.363506 3.570249 2.484360 2.476752 1.415893 3.882562 0.000000 4.714156 4.600997 5.243066 1.424264 2.401574 2.566007 2.781503 0.000000 3.736331 4.872815 3.189446 2.911841 2.466148 4.428900 1.402852 2.466841 0.000000 1.458578 1.237434 3.542809 2.628487 1.489152 3.195480 2.355046 3.845439 3.698828 0.000000 4.715030 5.268696 4.573217 2.490025 2.795348 3.879738 2.402581 1.416350 1.417292 4.261586 0.000000 1.456748 3.540334 1.235446 3.718786 2.365617 4.931514 1.488024 4.250921 2.607945 2.369755 3.838134 0.000000 5.064905 3.520399 6.716590 2.547997 3.348591 1.554950 4.605002 3.474255 5.196818 3.710505 4.700208 5.521892 0.000000 5.578527 4.236910 6.987023 2.152605 3.439435 1.105734 4.612064 2.672919 4.904742 4.215854 4.077864 5.793781 2.185717 0.000000 4.364538 2.626456 6.191835 2.161188 2.774021 1.104435 4.156524 3.393192 4.934224 2.929264 4.598261 4.963625 2.171264 1.785781 0.000000 5.753954 5.375776 6.334048 2.172141 3.399412 2.757736 3.877663 1.096336 3.450033 4.773330 2.172023 5.346238 3.588814 2.435403 3.692640 0.000000 4.263798 5.749794 3.053340 4.005667 3.458560 5.522742 2.179565 3.467733 1.093894 4.531249 2.202362 2.910115 6.252611 5.980031 6.007870 4.364033 0.000000 5.753043 6.359018 5.344318 3.468580 3.890203 4.738683 3.402594 2.173062 2.178334 5.355658 1.095130 4.764888 5.517970 4.750953 5.524743 2.484777 2.540038 0.000000 4.420918 2.883430 6.198349 2.834420 3.155510 2.203059 4.374607 3.942644 5.181872 3.162823 4.975028 5.037704 1.103608 3.106126 2.511429 4.307416 6.186760 5.889414 0.000000 5.916937 4.072690 7.717201 3.497879 4.328968 2.193767 5.644134 4.401187 6.258924 4.518086 5.702299 6.508700 1.104251 2.504562 2.506895 4.347513 7.326457 6.476932 1.783832 0.000000 5.602490 4.397587 6.962378 2.811488 3.732467 2.211218 4.780247 3.319909 5.120655 4.367173 4.467839 5.829484 1.104874 2.562267 3.102096 3.277993 6.124424 5.139792 1.792674 1.790250 0.000000 1.1632567 0.7546109 0.4797378 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4214 LenP2D= 14977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.28D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.487090445571 -610.566065573688 -0.078975128116 -610.661497878202 -0.095432304515 -610.094470070395 0.567027807807 -610.733609429933 -0.639139359538 -610.772302786208 -0.038693356275 -610.779897651832 -0.007594865624 -610.780338370610 -0.000440718778 -610.780361068354 -0.000022697744 -610.780364063166 -0.000002994812 -610.780486699535 -0.000122636369 -610.780486776580 -0.000000077045 -610.780486870933 -0.000000094353 -610.780486988428 -0.000000117494 -610.780487003391 -0.000000014964 -610.780487003674 -0.000000000282 -610.780487003797 -0.000000000123 -610.780487003808 -0.000000000012 -610.780487003836 -0.000000000027 -610.780487004 19 6.086439790049e+02 -2.927262932823e+03 9.571789638058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90538084e+00 1.96039347e+00 -1.28023281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006091278 -0.010205102 0.000408586 0.043487255 -0.063098668 0.010431543 -0.072625771 0.024230851 -0.008251376 0.012462581 0.005170041 0.005233840 -0.015917250 0.000747327 -0.001997517 0.003159201 -0.013346837 0.014500217 -0.003307811 -0.020877587 0.001546974 0.012361639 -0.010193656 0.001036723 -0.001175080 0.018330540 -0.002090420 -0.029524007 0.052244375 -0.007781325 -0.013310442 0.014468421 -0.002743622 0.060103685 -0.009179527 0.005765628 0.007011030 -0.003502028 -0.006712701 -0.000222900 0.001917375 -0.002965089 0.000559554 0.007120913 -0.003459910 0.002390860 0.001329010 0.000558354 -0.002626099 0.000814638 -0.000203236 0.000906564 0.002039395 0.000036909 -0.003199328 -0.001509844 -0.002848268 0.003837861 -0.002426349 0.001172050 0.001719734 0.005926713 -0.001637362 0.072625771 0.018703386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.792091742294 -610.792279572064 -0.000187829770 -610.792278575035 0.000000997029 -610.792335224101 -0.000056649066 -610.792334596516 0.000000627585 -610.792335484278 -0.000000887762 -610.792335500863 -0.000000016586 -610.792335506217 -0.000000005353 -610.792335506407 -0.000000000190 -610.792335506508 -0.000000000101 -610.792335506519 -0.000000000010 -610.792335507 11 6.079251795669e+02 -2.914582613054e+03 9.512986175333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829315 -18.796816 -18.796286 -10.058624 -10.057572 -9.963386 -9.961920 -9.960285 -9.953201 -9.952538 -9.948543 -9.922269 -9.901408 -1.041571 -1.001196 -0.959697 -0.831720 -0.752147 -0.741176 -0.689320 -0.636457 -0.616741 -0.577634 -0.576657 -0.518027 -0.488358 -0.465078 -0.448735 -0.446526 -0.421708 -0.416610 -0.399958 -0.393783 -0.384079 -0.378759 -0.362663 -0.361264 -0.349652 -0.341092 -0.324476 -0.316659 -0.290312 -0.273210 -0.268500 -0.262334 -0.248042 -0.139909 -0.097753 -0.035518 -0.013517 0.051750 0.076104 0.080169 0.085289 0.092636 0.099560 0.107754 0.127126 0.133587 0.135904 0.155429 0.160456 0.164705 0.181649 0.191146 0.201856 0.218855 0.228773 0.233024 0.237194 0.243322 0.251253 0.260531 0.266170 0.282315 0.286404 0.298190 0.319116 0.323761 0.335634 0.338162 0.347685 0.351236 0.361615 0.376492 0.395487 0.407040 0.410360 0.413263 0.432513 0.448868 0.456652 0.471621 0.494239 0.504758 0.524242 0.536975 0.571874 0.587386 0.605301 0.644264 0.664400 0.669697 0.682564 0.707922 0.756315 0.778084 0.795521 0.801601 0.827439 0.846523 0.862312 0.888333 0.903065 0.921054 0.947874 0.971939 1.007365 1.022065 1.073763 1.090644 1.097012 1.101354 1.117362 1.132236 1.170812 1.182144 1.212013 1.341480 1.420934 1.613154 1.703821 1.732670 22.234114 22.455746 22.479949 22.527744 22.567971 22.572745 22.632342 22.654599 22.667226 22.766148 41.478784 41.517865 41.535070 29.115083 29.116341 29.116528 15.955399 15.955743 15.954886 15.951247 15.950924 15.954535 15.955892 15.954768 15.957131 15.957511 2.449429 2.702949 2.806785 1.563995 1.565721 1.682473 1.533701 1.943089 1.576715 1.552519 1.607547 1.444537 1.612379 1.393267 1.562340 1.365675 1.313792 1.826408 2.323977 1.440406 1.478851 1.530510 1.364215 1.411466 2.302212 1.242778 1.324164 1.130711 2.467637 1.339451 2.324313 1.319371 2.563220 1.925102 1.690026 1.764082 2.265912 2.772953 1.546786 1.519591 1.480800 1.427271 1.488065 1.244496 1.816157 1.315173 1.382448 0.955227 1.338270 1.443863 1.355359 1.709932 1.520068 1.314054 1.270826 1.410732 1.518775 1.230249 1.347525 1.250052 1.834519 1.399213 1.878923 2.001541 2.253478 1.790379 1.853580 1.959506 1.641118 1.648410 1.453185 2.157904 1.913175 1.849512 2.051287 2.147199 1.927008 2.471383 1.955608 2.036469 2.064485 2.210249 2.461398 1.827854 2.575928 3.109224 2.271662 2.177136 2.695063 2.649689 2.463705 2.701426 2.600529 2.630690 2.615108 2.510263 2.459097 2.641800 2.569770 2.923606 2.783670 2.709849 2.878970 3.018344 3.019236 2.977541 2.650835 2.631943 2.675645 2.766562 2.816256 2.937925 3.015221 2.976771 2.716849 2.703057 2.897225 5.098400 5.371762 5.244342 57.411473 57.400148 57.406008 57.404236 57.403683 57.408119 57.387872 57.393448 57.395557 57.390009 105.849052 105.839918 105.840318 6.079251795669D+02 PT1302.100S 2018-03-30T05:32:33.000+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 O O O C C C C C C C C C C H H H H H H H H -0.228854 -0.142115 -0.125510 0.486542 -0.123619 -0.552819 0.172848 -0.384728 -0.400876 0.143760 -0.211090 0.110940 -0.687452 0.221061 0.262548 0.251930 0.275673 0.243564 0.234370 0.234365 0.219463 0.00000 -9.96339 -9.96192 -9.96028 -9.95320 -9.95254 -9.94854 -9.92227 -9.90141 -1.04157 -1.00120 -0.95970 -0.83172 -0.75215 -0.74118 -0.68932 -0.63646 -0.61674 -0.57763 -0.57666 -0.51803 -0.48836 -0.46508 -0.44874 -0.44653 -0.42171 -0.41661 -0.39996 -0.39378 -0.38408 -0.37876 -0.36266 -0.36126 -0.34965 -0.34109 -0.32448 -0.31666 -0.29031 -0.27321 -0.26850 -0.26233 -0.24804 -0.13991 -0.09775 -0.03552 -0.01352 0.05175 0.07610 0.08017 0.08529 0.09264 0.09956 0.10775 0.12713 0.13359 0.13590 0.15543 0.16046 0.16470 0.18165 0.19115 0.20186 0.21886 0.22877 0.23302 0.23719 0.24332 0.25125 0.26053 0.26617 0.28232 0.28640 0.29819 0.31912 0.32376 0.33563 0.33816 0.34768 0.35124 0.36161 0.37649 0.39549 0.40704 0.41036 0.41326 0.43251 0.44887 0.45665 0.47162 0.49424 0.50476 0.52424 0.53697 0.57187 0.58739 0.60530 0.64426 0.66440 0.66970 0.68256 0.70792 0.75632 0.77808 0.79552 0.80160 0.82744 0.84652 0.86231 0.88833 0.90307 0.92105 0.94787 0.97194 1.00737 1.02206 1.07376 1.09064 1.09701 1.10135 1.11736 1.13224 1.17081 1.18214 1.21201 1.34148 1.42093 1.61315 1.70382 1.73267 22.23411 22.45575 22.47995 22.52774 22.56797 22.57274 22.63234 22.65460 22.66723 22.76615 41.47878 41.51787 41.53507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82932 -18.79682 -18.79629 -10.05862 -10.05757 -9.96339 -9.96192 -9.96028 -9.95320 -9.95254 -9.94854 -9.92227 -9.90141 -1.04157 -1.00120 -0.95970 -0.83172 -0.75215 -0.74118 -0.68932 -0.63646 -0.61674 -0.57763 -0.57666 -0.51803 -0.48836 -0.46508 -0.44874 -0.44653 -0.42171 -0.41661 -0.39996 -0.39378 -0.38408 -0.37876 -0.36266 -0.36126 -0.34965 -0.34109 -0.32448 -0.31666 -0.29031 -0.27321 -0.26850 -0.26233 -0.24804 -0.13991 -0.09775 -0.03552 -0.01352 0.05175 0.07610 0.08017 0.08529 0.09264 0.09956 0.10775 0.12713 0.13359 0.13590 0.15543 0.16046 0.16470 0.18165 0.19115 0.20186 0.21886 0.22877 0.23302 0.23719 0.24332 0.25125 0.26053 0.26617 0.28232 0.28640 0.29819 0.31912 0.32376 0.33563 0.33816 0.34768 0.35124 0.36161 0.37649 0.39549 0.40704 0.41036 0.41326 0.43251 0.44887 0.45665 0.47162 0.49424 0.50476 0.52424 0.53697 0.57187 0.58739 0.60530 0.64426 0.66440 0.66970 0.68256 0.70792 0.75632 0.77808 0.79552 0.80160 0.82744 0.84652 0.86231 0.88833 0.90307 0.92105 0.94787 0.97194 1.00737 1.02206 1.07376 1.09064 1.09701 1.10135 1.11736 1.13224 1.17081 1.18214 1.21201 1.34148 1.42093 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85908 0.96616 0.90184 1.04423 1.11595 1.21818 0.22353 0.30430 0.46731 1.13256 0.85907 0.98236 0.86120 1.22661 1.14622 0.99167 0.36733 0.25773 0.34999 1.13257 0.85907 0.98524 0.85005 1.07662 1.29790 0.98794 0.20220 0.42363 0.34340 1.17445 0.81381 0.76324 0.40857 0.91466 0.92158 0.72420 -0.22471 -0.13215 0.16618 1.17428 0.81376 0.74686 0.52313 0.93723 0.88426 0.81025 -0.11435 0.03274 0.24398 1.17423 0.81423 0.72022 0.69731 0.86846 0.92477 0.88985 0.13289 0.17766 0.13071 1.17431 0.81381 0.75266 0.47141 0.89417 0.93649 0.79629 -0.12313 -0.11465 0.22671 1.17442 0.81402 0.75641 0.56539 0.93741 0.91677 0.74811 0.19691 0.05679 0.24057 1.17439 0.81402 0.75418 0.58749 0.94500 0.92164 0.74331 0.14659 0.08956 0.20809 1.17463 0.81376 0.80192 0.26816 0.78645 0.92268 0.73285 0.09644 0.10700 0.15721 1.17444 0.81412 0.76048 0.52313 0.90783 0.95105 0.73543 -0.04286 0.14851 0.22893 1.17462 0.81383 0.80331 0.25486 0.90074 0.80936 0.73450 0.06581 0.16362 0.15892 1.17426 0.81436 0.72648 0.68875 0.92096 0.92015 0.85859 0.22996 0.20857 0.13734 0.51385 0.27130 0.50862 0.24404 0.51385 0.23850 0.50996 0.21370 0.51367 0.24341 0.50968 0.24560 0.51045 0.26009 0.51065 0.27361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.233112 -0.174721 -0.158613 0.470171 -0.052153 -0.530330 0.171940 -0.406801 -0.384267 0.138904 -0.201052 0.120421 -0.679423 0.214850 0.247346 0.247651 0.276340 0.242921 0.244721 0.229464 0.215745 0.00000 1.81858298e+00 2.02556622e+00 9.81372369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6224 5.1485 0.2494 6.9235 -80.7966 -76.2490 -74.9103 -2.1341 -0.6798 0.5890 -3.4779 1.0696 2.4083 -2.1341 -0.6798 0.5890 48.0124 59.6228 4.6732 -4.4735 11.3265 9.5633 -10.3418 -7.5461 -0.4947 2.5653 -1847.9025 -1077.6316 -154.9672 -7.5775 -13.8610 11.2073 -7.9648 0.5985 -17.4942 -451.0332 -308.9917 -216.0499 -3.5772 2.9185 4.8887 0 -610.7923355 9.478E-9 3.928E-5 -2.5857532,0.7952494,1.7905037,-1.5866353,-0.5054417,0.4379408 C01 [X(C10H8O3)] 1.818583 2.0255662 0.0981372 @ 0.000006975 0.000075530 -0.000022453 -0.000070025 0.000083011 -0.000041860 0.000077768 -0.000052179 0.000002305 -0.000070753 -0.000076268 -0.000063697 0.000088058 -0.000036261 -0.000001403 0.000021863 0.000027207 -0.000043553 -0.000057432 0.000064742 0.000002436 -0.000056763 0.000048422 0.000016916 0.000008570 -0.000044743 -0.000018506 0.000025655 0.000011221 0.000046767 0.000052730 -0.000042991 0.000014638 0.000041148 -0.000031503 0.000022084 -0.000040395 0.000019789 0.000097867 -0.000006999 -0.000003091 -0.000013493 0.000004899 -0.000031710 0.000015680 -0.000004980 -0.000002083 0.000002561 0.000009882 -0.000006666 0.000006729 0.000001753 -0.000004829 0.000001926 0.000005104 0.000014259 -0.000013765 -0.000020850 0.000003733 -0.000005471 -0.000016210 -0.000015589 -0.000005706 168.10519999999997 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000284155 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13220.inp" -scrdir="/scratch/" chk=000284155-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000043 0.002718 0.001005 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.486006e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.5664581219 146 344 146 46 46 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 21 21 21 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 0 168.10519999999997 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350316 0.000000 2.355324 4.647744 0.000000 3.758735 3.220583 4.885280 0.000000 2.371422 2.490744 3.576349 1.415114 0.000000 4.591457 3.202740 6.152101 1.517478 2.578222 0.000000 2.363506 3.570249 2.484360 2.476752 1.415893 3.882562 0.000000 4.714157 4.600997 5.243067 1.424264 2.401575 2.566007 2.781503 0.000000 3.736331 4.872814 3.189447 2.911841 2.466148 4.428899 1.402851 2.466841 0.000000 1.458578 1.237434 3.542809 2.628487 1.489152 3.195481 2.355046 3.845440 3.698828 0.000000 4.715030 5.268696 4.573217 2.490025 2.795348 3.879738 2.402580 1.416350 1.417292 4.261585 0.000000 1.456748 3.540334 1.235447 3.718787 2.365617 4.931514 1.488024 4.250921 2.607945 2.369755 3.838133 0.000000 5.064905 3.520400 6.716591 2.547997 3.348591 1.554949 4.605002 3.474256 5.196818 3.710506 4.700208 5.521892 0.000000 5.578526 4.236910 6.987023 2.152605 3.439434 1.105734 4.612064 2.672919 4.904741 4.215854 4.077863 5.793781 2.185717 0.000000 4.364537 2.626456 6.191835 2.161188 2.774021 1.104435 4.156524 3.393192 4.934224 2.929264 4.598260 4.963624 2.171264 1.785781 0.000000 5.753955 5.375777 6.334049 2.172141 3.399413 2.757736 3.877662 1.096336 3.450033 4.773331 2.172022 5.346238 3.588814 2.435403 3.692641 0.000000 4.263797 5.749794 3.053340 4.005667 3.458560 5.522742 2.179564 3.467734 1.093895 4.531249 2.202362 2.910115 6.252611 5.980031 6.007870 4.364033 0.000000 5.753044 6.359018 5.344319 3.468580 3.890204 4.738684 3.402594 2.173063 2.178335 5.355659 1.095130 4.764888 5.517970 4.750953 5.524743 2.484777 2.540038 0.000000 4.420918 2.883430 6.198349 2.834419 3.155510 2.203059 4.374607 3.942644 5.181872 3.162823 4.975028 5.037704 1.103608 3.106125 2.511428 4.307416 6.186760 5.889414 0.000000 5.916937 4.072690 7.717201 3.497879 4.328968 2.193767 5.644134 4.401187 6.258924 4.518086 5.702299 6.508700 1.104251 2.504562 2.506895 4.347514 7.326457 6.476933 1.783832 0.000000 5.602490 4.397587 6.962378 2.811487 3.732467 2.211218 4.780246 3.319909 5.120655 4.367174 4.467839 5.829484 1.104874 2.562266 3.102096 3.277993 6.124424 5.139792 1.792674 1.790251 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,6,11,8,9,4,7,5,12,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;s4;s5;s4;s7;s1s2s5;s8s9;s1s3s7;s6;s6;s6;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1632567 0.7546109 0.4797378 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= 4465 NPrTT= 23302 LenC2= 4214 LenP2D= 14977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.28D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.499130623415 -610.561599832854 -0.062469209439 -610.645990894364 -0.084391061510 -610.065108308096 0.580882586268 -610.752474369744 -0.687366061648 -610.773695006394 -0.021220636650 -610.791869151023 -0.018174144629 -610.792301275220 -0.000432124197 -610.792332117395 -0.000030842175 -610.792335178287 -0.000003060892 -610.792324532685 0.000010645602 -610.792323032714 0.000001499971 -610.792324837188 -0.000001804473 -610.792324830355 0.000000006832 -610.792324849458 -0.000000019102 -610.792324850124 -0.000000000666 -610.792324850165 -0.000000000042 -610.792324850174 -0.000000000009 -610.792324850 18 6.079252262228e+02 -2.914582624141e+03 9.512986149465e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 3.86D+02 1.09D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.79D+02 2.23D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 8.02D-01 1.62D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 5.88D-04 2.76D-03. 49 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 8.42D-08 3.76D-05. 11 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.29D-11 4.64D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 5.10D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.302 5.456 135.013 6.849 2.253 57.506 324.985 24.695 300.164 28.495 12.464 89.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.700S 2018-03-30T05:35:49.000+02:00 -18.82931 -18.79682 -18.79629 -10.05863 -10.05757 -9.96339 -9.96192 -9.96028 -9.95320 -9.95254 -9.94854 -9.92227 -9.90141 -1.04157 -1.00120 -0.95970 -0.83172 -0.75215 -0.74118 -0.68932 -0.63646 -0.61674 -0.57763 -0.57666 -0.51803 -0.48836 -0.46508 -0.44874 -0.44653 -0.42171 -0.41661 -0.39996 -0.39378 -0.38408 -0.37876 -0.36266 -0.36126 -0.34965 -0.34109 -0.32448 -0.31666 -0.29031 -0.27321 -0.26850 -0.26234 -0.24804 -0.13991 -0.09775 -0.03552 -0.01352 0.05175 0.07610 0.08017 0.08528 0.09263 0.09956 0.10775 0.12713 0.13359 0.13591 0.15543 0.16046 0.16470 0.18165 0.19115 0.20185 0.21885 0.22878 0.23303 0.23719 0.24332 0.25124 0.26054 0.26618 0.28233 0.28640 0.29819 0.31912 0.32377 0.33563 0.33816 0.34768 0.35123 0.36162 0.37649 0.39549 0.40705 0.41036 0.41328 0.43251 0.44887 0.45664 0.47162 0.49424 0.50477 0.52424 0.53697 0.57187 0.58739 0.60530 0.64426 0.66440 0.66970 0.68257 0.70792 0.75632 0.77809 0.79553 0.80161 0.82744 0.84653 0.86232 0.88834 0.90308 0.92108 0.94788 0.97196 1.00737 1.02207 1.07376 1.09065 1.09702 1.10136 1.11738 1.13226 1.17082 1.18213 1.21202 1.34148 1.42093 1.61313 1.70379 1.73265 22.23411 22.45575 22.47995 22.52775 22.56797 22.57274 22.63234 22.65460 22.66723 22.76615 41.47878 41.51786 41.53507 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 O O O C C C C C C C C C C H H H H H H H H -0.233110 -0.174711 -0.158610 0.470216 -0.052185 -0.530355 0.171957 -0.406780 -0.384288 0.138880 -0.201033 0.120408 -0.679387 0.214844 0.247356 0.247645 0.276335 0.242909 0.244715 0.229457 0.215737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.233110 -0.174711 -0.158610 0.470216 -0.052185 -0.068155 0.171957 -0.159135 -0.107953 0.138880 0.041876 0.120408 0.010522 0.00000 -1.74487395e+00 2.09134776e+00 -3.79496704e-02 1.50301550e+02 5.45642354e+00 1.35013491e+02 6.84948489e+00 2.25348194e+00 5.75061368e+01 -4.4500 -0.0009 -0.0006 -0.0004 7.2991 9.2256 63.9960 73.7880 153.3440 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 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