Gaussian 09 GINC-KIMIK2075 CBGUSER 000226645 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1106999999999 0 1 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23399.inp" -scrdir="/scratch/" chk=000226645.chk nprocshared=4 mem=3800MB #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 000226645 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 16 16 16 8 12 9 16 14 15 25 15 7 14 18 8 10 9 13 11 17 13 15 14 19 20 21 22 23 24 1.3664 1.4148 1.3623 1.4262 1.2293 1.3613 0.9809 1.2353 1.3987 1.3757 1.0157 1.3939 1.396 1.3951 1.3954 1.3951 1.0876 1.3953 1.4544 1.519 1.0957 1.097 1.087 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 8 9 15 7 7 14 6 6 8 1 1 7 2 2 8 7 7 11 10 10 13 1 1 1 14 14 19 9 9 11 3 3 6 4 4 5 2 2 2 22 22 23 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 16 25 14 18 18 8 10 10 7 9 9 8 13 13 11 17 17 13 15 15 14 19 20 19 20 20 11 21 21 6 12 12 5 11 11 22 23 24 23 24 24 114.1701 117.0295 111.8416 121.5793 118.8981 119.5132 119.8254 119.8182 120.3231 122.6827 117.3082 119.9287 120.8245 119.3008 119.8747 119.6611 119.7616 120.5772 120.0982 119.9479 119.9528 118.4698 106.9409 108.462 107.4007 107.7598 107.3265 120.1067 117.918 121.9738 123.86 121.9163 114.0975 122.1027 112.4777 125.4197 110.6464 108.2626 110.4876 108.6464 110.0812 108.653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 16 16 9 9 9 25 25 14 14 18 18 7 7 18 18 6 6 10 10 6 6 8 8 1 1 7 7 2 2 8 8 7 7 17 17 10 10 15 15 10 10 13 13 1 1 19 19 20 20 1 1 1 1 1 2 2 2 2 2 4 4 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 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 12 12 12 9 9 16 16 16 15 15 7 7 7 7 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 7 9 14 19 20 8 13 22 23 24 5 11 8 10 8 10 3 12 3 12 1 9 1 9 11 17 11 17 2 13 2 13 11 21 11 21 13 15 13 15 9 21 9 21 4 5 4 5 3 6 3 6 3 6 21.8519 -161.4168 -36.065 -157.4512 87.0869 89.9949 -90.0126 -60.351 -179.3068 61.8221 -0.0242 -179.9687 -6.0975 175.9955 172.7836 -5.1235 176.1594 -7.8645 -2.7148 173.2612 -0.8706 -177.5192 177.0258 0.3771 178.2899 -1.633 0.3934 -179.5295 2.2359 -177.7565 179.0615 -0.9309 -179.2767 0.2951 0.7158 -179.7124 -0.6094 179.7803 179.3128 -0.2974 0.0561 -179.4978 179.6664 0.1124 179.9363 -0.006 0.3255 -179.6168 -154.3148 29.6217 -33.1626 150.7739 82.1841 -93.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5949 LenP2D= 20245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.91D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00467 0.01315 0.01369 0.01568 0.01867 0.01918 0.01937 0.02043 0.02136 0.02143 0.02150 0.02158 0.02203 0.02247 0.02287 0.03239 0.05614 0.05865 0.07325 0.10103 0.10695 0.11805 0.13000 0.14811 0.14902 0.15992 0.16017 0.16086 0.16216 0.16404 0.21445 0.22917 0.22961 0.23403 0.23741 0.24105 0.24653 0.24876 0.25081 0.25325 0.26688 0.29542 0.31997 0.34083 0.34155 0.34415 0.34419 0.34827 0.35126 0.35422 0.38568 0.39657 0.40832 0.41570 0.43673 0.44664 0.45102 0.45559 0.46568 0.47600 0.48269 0.49013 0.51195 0.52437 0.53931 0.60267 0.89876 0.92588 RFO step: Lambda=-7.85435954D-08. 1 2 3 0.00111124 0.00000151 0.00000000 0.00000105 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 A42 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 2.66352 2.80032 2.63587 2.79070 2.38391 2.65156 1.87932 2.37396 2.68753 2.62182 1.93534 2.69276 2.65351 2.69005 2.67378 2.67758 2.06935 2.66782 2.80513 2.89634 2.07629 2.09662 2.06333 2.08042 2.07958 2.08945 2.00310 2.11136 1.89650 2.17139 2.07311 2.03816 2.05745 2.11557 2.10889 2.08771 2.09971 2.09301 2.20178 2.00582 2.07446 2.07892 2.12401 2.08020 2.10355 2.05166 2.12796 1.98435 1.84708 1.91158 1.90226 1.90483 1.91233 2.10743 2.06912 2.10660 2.15470 2.13634 1.99119 2.12179 1.96882 2.19257 1.94187 1.81739 1.93562 1.93382 1.91451 1.91897 0.55286 -2.66844 -0.80930 -2.89657 1.32662 0.48669 -2.70685 -1.25031 2.94899 0.88579 0.00251 -3.13905 -0.25132 2.94411 2.92610 -0.16166 -3.12243 -0.02664 -0.01601 3.07978 -0.02603 -3.08823 3.06194 -0.00026 3.07490 -0.05507 -0.01127 -3.14125 0.03670 -3.05110 3.09834 0.01054 -3.10303 0.04737 -0.00933 3.14107 0.01254 -3.13414 -3.14037 -0.00387 -0.00222 3.13037 -3.13850 -0.00590 -3.13780 0.00383 -0.00137 3.14026 -2.64113 0.54572 -0.58548 2.60136 1.50242 -1.59392 0.00005 -0.00001 -0.00006 0.00000 0.00000 -0.00006 0.00001 0.00005 0.00002 0.00003 0.00001 0.00000 0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00020 -0.00009 0.00013 -0.00013 0.00001 -0.00005 -0.00009 0.00001 0.00012 -0.00003 -0.00001 0.00002 -0.00004 0.00006 -0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00047 -0.00016 0.00008 -0.00014 0.00002 0.00014 0.00002 -0.00005 0.00002 -0.00018 0.00020 -0.00004 -0.00004 0.00003 0.00000 0.00005 -0.00022 0.00017 -0.00008 0.00009 -0.00001 -0.00033 0.00008 -0.00008 0.00007 0.00024 0.00002 0.00004 -0.00016 0.00012 0.00006 0.00014 -0.00019 0.00003 -0.00003 0.00001 -0.00005 0.00010 -0.00013 -0.00001 0.00018 -0.00009 0.00130 0.00114 -0.00184 -0.00179 -0.00182 0.00193 0.00168 -0.00019 -0.00021 -0.00010 -0.00015 0.00016 -0.00059 -0.00039 -0.00094 -0.00074 -0.00036 0.00000 -0.00002 0.00034 -0.00015 0.00000 -0.00035 -0.00020 -0.00018 -0.00016 0.00003 0.00005 0.00015 0.00040 -0.00001 0.00024 0.00012 0.00016 -0.00011 -0.00006 0.00011 0.00008 0.00008 0.00006 -0.00007 -0.00011 -0.00004 -0.00009 -0.00016 0.00016 -0.00018 0.00013 0.00152 0.00117 0.00146 0.00111 0.00167 0.00132 0.00014 -0.00014 -0.00008 -0.00013 0.00003 -0.00011 0.00004 0.00008 0.00003 0.00006 0.00002 0.00001 0.00003 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00013 0.00015 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00011 -0.00011 -0.00015 0.00005 0.00004 -0.00003 0.00000 -0.00005 0.00009 -0.00004 -0.00007 0.00002 0.00006 -0.00015 0.00017 -0.00003 -0.00002 0.00008 -0.00006 0.00005 -0.00008 0.00003 -0.00021 0.00007 0.00014 0.00006 -0.00014 0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00016 -0.00014 0.00003 0.00004 -0.00007 0.00012 -0.00008 -0.00008 0.00014 -0.00008 -0.00001 0.00043 0.00044 -0.00082 -0.00082 -0.00105 0.00083 0.00075 -0.00035 -0.00054 -0.00044 0.00011 -0.00011 0.00018 0.00021 -0.00005 -0.00002 -0.00049 -0.00058 -0.00027 -0.00035 -0.00006 -0.00007 -0.00009 -0.00010 0.00006 0.00000 0.00010 0.00004 -0.00003 0.00004 -0.00002 0.00004 0.00008 0.00011 0.00001 0.00004 -0.00004 -0.00006 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00013 -0.00010 0.00011 -0.00012 0.00079 0.00088 0.00078 0.00087 0.00085 0.00094 0.00007 0.00005 -0.00017 0.00000 -0.00010 -0.00011 -0.00001 -0.00001 0.00004 0.00018 -0.00001 0.00000 0.00006 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00011 0.00012 -0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00011 -0.00058 -0.00031 0.00013 -0.00010 -0.00002 0.00014 -0.00003 0.00004 -0.00002 -0.00025 0.00022 0.00002 -0.00018 0.00020 -0.00003 0.00002 -0.00014 0.00011 -0.00003 0.00001 0.00002 -0.00055 0.00014 0.00007 0.00013 0.00010 0.00013 0.00003 -0.00016 0.00013 0.00004 0.00030 -0.00033 0.00006 0.00001 -0.00007 0.00006 0.00002 -0.00022 0.00014 0.00009 -0.00011 0.00173 0.00158 -0.00266 -0.00260 -0.00287 0.00275 0.00244 -0.00055 -0.00075 -0.00053 -0.00004 0.00005 -0.00041 -0.00018 -0.00099 -0.00076 -0.00085 -0.00058 -0.00029 -0.00001 -0.00021 -0.00007 -0.00044 -0.00030 -0.00011 -0.00015 0.00013 0.00009 0.00012 0.00044 -0.00004 0.00028 0.00020 0.00027 -0.00010 -0.00003 0.00006 0.00002 0.00010 0.00006 -0.00008 -0.00015 -0.00003 -0.00011 -0.00003 0.00006 -0.00008 0.00002 0.00231 0.00204 0.00224 0.00197 0.00253 0.00226 2.66359 2.80037 2.63570 2.79069 2.38381 2.65145 1.87930 2.37395 2.68757 2.62200 1.93533 2.69277 2.65357 2.69005 2.67385 2.67757 2.06935 2.66782 2.80524 2.89645 2.07627 2.09664 2.06333 2.08036 2.07957 2.08956 2.00252 2.11106 1.89663 2.17129 2.07310 2.03830 2.05742 2.11561 2.10887 2.08746 2.09993 2.09304 2.20160 2.00602 2.07443 2.07894 2.12387 2.08031 2.10352 2.05167 2.12798 1.98380 1.84722 1.91165 1.90239 1.90493 1.91245 2.10746 2.06896 2.10673 2.15474 2.13665 1.99086 2.12185 1.96883 2.19251 1.94194 1.81741 1.93540 1.93395 1.91460 1.91886 0.55459 -2.66686 -0.81196 -2.89918 1.32375 0.48945 -2.70441 -1.25086 2.94824 0.88526 0.00247 -3.13900 -0.25173 2.94393 2.92511 -0.16241 -3.12329 -0.02721 -0.01630 3.07977 -0.02624 -3.08830 3.06149 -0.00056 3.07479 -0.05523 -0.01114 -3.14116 0.03682 -3.05066 3.09830 0.01082 -3.10283 0.04764 -0.00942 3.14105 0.01260 -3.13412 -3.14028 -0.00381 -0.00230 3.13022 -3.13854 -0.00601 -3.13783 0.00389 -0.00144 3.14028 -2.63882 0.54776 -0.58325 2.60334 1.50495 -1.59165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000016 0.004820 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223437e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 12 13 16 16 16 8 12 9 16 14 15 25 15 7 14 18 8 10 9 13 11 17 13 15 14 19 20 21 22 23 24 1.4095 1.4819 1.3948 1.4768 1.2615 1.4031 0.9945 1.2562 1.4222 1.3874 1.0241 1.4249 1.4042 1.4235 1.4149 1.4169 1.0951 1.4117 1.4844 1.5327 1.0987 1.1095 1.0919 1.1009 1.1005 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 9 15 7 7 14 6 6 8 1 1 7 2 2 8 7 7 11 10 10 13 1 1 1 14 14 19 9 9 11 3 3 6 4 4 5 2 2 2 22 22 23 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 16 25 14 18 18 8 10 10 7 9 9 8 13 13 11 17 17 13 15 15 14 19 20 19 20 20 11 21 21 6 12 12 5 11 11 22 23 24 23 24 24 114.7693 120.9722 108.6613 124.4115 118.7806 116.7781 117.8832 121.2132 120.8305 119.6169 120.3046 119.9209 126.1527 114.925 118.8577 119.1134 121.6967 119.1866 120.5244 117.5517 121.9233 113.6948 105.8296 109.5256 108.9912 109.1388 109.5682 120.7471 118.5518 120.6991 123.4555 122.4034 114.0869 121.5696 112.8051 125.6253 111.2611 104.129 110.9029 110.7995 109.6932 109.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 16 16 9 9 9 25 25 14 14 18 18 7 7 18 18 6 6 10 10 6 6 8 8 1 1 7 7 2 2 8 8 7 7 17 17 10 10 15 15 10 10 13 13 1 1 19 19 20 1 1 1 1 1 2 2 2 2 2 4 4 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 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 8 8 12 12 12 9 9 16 16 16 15 15 7 7 7 7 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 7 9 14 19 20 8 13 22 23 24 5 11 8 10 8 10 3 12 3 12 1 9 1 9 11 17 11 17 2 13 2 13 11 21 11 21 13 15 13 15 9 21 9 21 4 5 4 5 3 6 3 6 3 31.6766 -152.8903 -46.3694 -165.9614 76.0096 27.8856 -155.0908 -71.6377 168.9649 50.752 0.1438 -179.8544 -14.3997 168.685 167.6531 -9.2621 -178.9022 -1.5262 -0.9176 176.4584 -1.4917 -176.9425 175.436 -0.0149 176.179 -3.1555 -0.6456 -179.9801 2.1027 -174.8153 177.5219 0.6039 -177.7905 2.714 -0.5344 179.9702 0.7184 -179.5731 -179.9302 -0.2217 -0.1273 179.3573 -179.8228 -0.3383 -179.7825 0.2194 -0.0783 179.9235 -151.3256 31.2674 -33.5458 149.0472 86.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720808 0.000000 3.613755 6.238653 0.000000 6.243489 4.866878 8.292363 0.000000 6.415353 5.990424 7.424565 2.272996 0.000000 2.828224 4.813643 2.299587 6.017260 5.159481 0.000000 2.422232 3.664764 3.562380 4.753272 4.267282 1.398721 0.000000 1.366418 2.397889 4.039296 4.927087 5.062663 2.416390 1.393944 0.000000 2.358524 1.362271 5.434151 4.067151 4.805531 3.691325 2.414537 1.395126 0.000000 3.686364 4.156961 4.716878 3.636025 2.873919 2.418113 1.396038 2.420119 2.794841 0.000000 4.154949 3.655729 5.953720 2.341467 2.392457 3.690871 2.413051 2.790220 2.418078 1.395091 0.000000 1.414794 4.089310 2.406861 7.193423 6.988004 2.430242 2.740957 2.334915 3.594749 4.128566 4.947781 0.000000 3.640908 2.379780 6.251553 2.671995 3.623347 4.183989 2.785701 2.415106 1.395361 2.417741 1.395296 4.735265 0.000000 2.521481 5.054748 1.229317 7.174576 6.499628 1.375652 2.421594 2.815508 4.210530 3.686074 4.834188 1.518990 5.043514 0.000000 5.609134 4.847140 7.184028 1.361314 1.235301 4.885248 3.744971 4.244642 3.748030 2.467283 1.454424 6.370103 2.467520 6.132272 0.000000 3.363801 1.426214 6.821511 5.479008 6.708070 5.550923 4.473669 3.236705 2.378183 4.978272 4.460646 4.529695 3.217019 5.669190 5.564634 0.000000 4.570621 5.244433 4.852925 4.026840 2.599390 2.645341 2.153840 3.402771 3.882334 1.087559 2.161644 4.776554 3.406840 4.016559 2.693946 6.039475 0.000000 3.838376 5.700605 2.564985 6.216371 4.993149 1.015673 2.088318 3.325322 4.495221 2.605368 3.991590 3.371818 4.757292 2.073792 4.966319 6.462444 2.396180 0.000000 2.026221 4.648937 2.566765 8.130907 7.975401 3.280516 3.713709 3.213489 4.377833 5.109192 5.909236 1.095688 5.608493 2.122101 7.342847 5.089660 5.739711 4.143577 0.000000 2.046435 4.359132 2.855039 7.439970 7.261810 2.946063 3.204316 2.809793 3.931956 4.493324 5.261594 1.096955 5.032385 2.127711 6.646589 4.461920 5.120384 3.822694 1.766280 0.000000 4.490221 2.581058 7.313607 2.343939 3.953118 5.270425 3.872268 3.386164 2.132855 3.415380 2.175972 5.680354 1.087045 6.098350 2.718197 3.251574 4.323714 5.833605 6.504171 5.934838 0.000000 2.953214 2.081599 6.191121 6.071708 7.005917 5.162476 4.280821 3.081521 2.683817 4.989474 4.745191 3.874639 3.699478 5.104257 5.955160 1.094573 6.002052 6.103083 4.432169 3.610372 3.981975 0.000000 4.042886 2.051117 7.581545 6.278507 7.670871 6.476546 5.445329 4.136218 3.282206 5.994157 5.434264 5.216465 4.119787 6.473444 6.493009 1.093436 7.068541 7.418368 5.599412 5.172758 3.993588 1.777364 0.000000 4.150226 2.079732 7.433444 4.915037 6.308431 5.944015 4.761108 3.723527 2.691870 4.990012 4.266244 5.259810 3.064116 6.251657 5.159101 1.094678 6.003967 6.770938 5.948078 5.104568 2.873598 1.794218 1.777522 0.000000 7.207012 5.826957 9.108834 0.980949 2.386625 6.815096 5.610839 5.878710 5.047899 4.401111 3.208055 8.121612 3.652630 8.025232 1.951684 6.397863 4.614557 6.916862 9.070986 8.356859 3.273150 7.002305 7.169738 5.769524 0.000000 0.7797657 0.3808174 0.2610239 -14.06491 -10.03861 -10.03007 -9.98833 -9.97891 -9.97764 -9.97528 -9.94973 -9.93368 -9.92954 -9.91850 -1.03814 -1.03750 -0.99581 -0.98897 -0.94811 -0.90368 -0.81232 -0.74074 -0.71341 -0.69137 -0.65423 -0.63298 -0.61062 -0.57896 -0.53888 -0.53075 -0.50994 -0.47797 -0.47154 -0.45652 -0.44843 -0.42846 -0.42025 -0.41844 -0.41441 -0.40721 -0.39424 -0.38851 -0.38160 -0.37439 -0.36075 -0.33940 -0.32567 -0.31488 -0.30677 -0.28694 -0.28004 -0.24094 -0.23588 -0.22907 -0.22266 -0.20929 -0.09060 -0.06646 -0.03434 0.01297 0.02780 0.03842 0.05359 0.07137 0.09091 0.09425 0.10825 0.11802 0.13691 0.14630 0.15521 0.16303 0.16340 0.16566 0.16890 0.18075 0.19872 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82466 -18.81529 -18.78478 -18.76472 -18.76341 -14.06491 -10.03861 -10.03007 -9.98833 -9.97891 -9.97764 -9.97528 -9.94973 -9.93368 -9.92954 -9.91850 -1.03814 -1.03750 -0.99581 -0.98897 -0.94811 -0.90368 -0.81232 -0.74074 -0.71341 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214.1106999999999 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959301 0.000000 3.657223 6.497574 0.000000 6.421576 4.933869 8.446967 0.000000 6.501103 6.062949 7.471322 2.322203 0.000000 2.786990 4.949357 2.333682 6.128693 5.202085 0.000000 2.449944 3.783891 3.645007 4.837731 4.283906 1.422180 0.000000 1.409475 2.512909 4.148370 5.044508 5.123663 2.438971 1.424949 0.000000 2.457207 1.394840 5.571508 4.191224 4.894687 3.747074 2.465858 1.423514 0.000000 3.738035 4.244424 4.789683 3.701742 2.881153 2.462539 1.404180 2.460306 2.854783 0.000000 4.230709 3.682688 6.051174 2.405596 2.440089 3.745479 2.432162 2.823922 2.457118 1.416916 0.000000 1.481865 4.342803 2.452087 7.379740 7.081145 2.451467 2.825897 2.435711 3.717501 4.214092 5.051750 0.000000 3.736168 2.368752 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4.530181 2.949232 7.510837 7.252647 2.971363 3.223182 2.837875 3.958030 4.491566 5.262462 1.109484 5.043672 2.166814 6.656344 4.092160 5.140223 3.862156 1.804086 0.000000 4.612512 2.543590 7.445077 2.435087 4.027867 5.329232 3.909041 3.427828 2.161226 3.448582 2.181538 5.814542 1.091865 6.202158 2.772767 3.950181 4.343804 5.905626 6.660919 5.957137 0.000000 2.397169 2.138212 5.927157 6.974195 7.783004 5.136559 4.458881 3.051166 2.904765 5.435523 5.343984 3.568867 4.255272 4.882152 6.729376 1.100910 6.485499 6.136201 3.685979 3.829548 4.650602 0.000000 3.916807 2.045799 7.512658 6.762036 8.042219 6.445002 5.494495 4.099059 3.337968 6.161687 5.677257 5.105497 4.354021 6.391598 6.863103 1.100465 7.252679 7.422118 5.368380 5.119616 4.336375 1.812026 0.000000 2.875515 2.137420 6.181341 6.501720 7.368019 5.215165 4.396387 3.098307 2.763595 5.204872 5.007031 3.769369 3.928824 5.077157 6.310635 1.105690 6.240219 6.207710 4.207720 3.527035 4.257737 1.804148 1.806615 0.000000 7.377289 5.917965 9.220445 0.994492 2.382490 6.892266 5.668241 5.988302 5.181539 4.432749 3.257858 8.288192 3.766740 8.137441 1.962349 7.311122 4.579417 6.993784 9.268464 8.408075 3.398954 7.967303 7.717006 7.470679 0.000000 0.7556232 0.3674276 0.2494269 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5917 LenP2D= 20077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -816.031983708201 -815.870915247466 0.161068460736 -816.226324854252 -0.355409606786 -816.251528077697 -0.025203223445 -816.330160476359 -0.078632398663 -816.334579493884 -0.004419017525 -816.335520285659 -0.000940791775 -816.335628492493 -0.000108206834 -816.335640800336 -0.000012307843 -816.335674455701 -0.000033655365 -816.335674231148 0.000000224554 -816.335674728689 -0.000000497541 -816.335674785207 -0.000000056518 -816.335674802641 -0.000000017433 -816.335674804380 -0.000000001740 -816.335674804462 -0.000000000082 -816.335674804460 0.000000000002 -816.335674804501 -0.000000000041 -816.335674805 18 8.139408893127e+02 -4.087328102345e+03 1.369093859685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 498073600 MDV= 371051467 LenX= 371051467 LenY= 371019342 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91069371e-01 8.49356779e-01 8.66693019e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004171088 0.018406444 -0.013689751 -0.004307088 0.019273177 -0.029464601 -0.037468682 -0.025300350 -0.000307550 0.014198925 0.027195913 -0.002469120 0.007895722 -0.034189030 0.003906237 -0.003303453 -0.000574098 -0.002154546 0.011291115 -0.015953716 0.002561789 0.005935275 0.008322351 -0.003103370 0.016304712 -0.010229693 0.006174854 -0.004157269 -0.007095448 0.002174650 0.001871078 0.004005148 -0.001339920 -0.034051789 -0.002845197 0.008186094 0.000087153 0.012445835 -0.001809740 0.024476983 0.013850181 0.000363911 -0.008522243 -0.001011677 -0.000477372 -0.002764649 0.010013619 0.012602627 0.003594682 -0.004980070 0.000708778 -0.001800282 -0.006603157 -0.001003488 -0.003086146 0.000606823 -0.001441801 -0.002790312 -0.000701238 0.009966687 0.004125311 -0.000107421 -0.000150537 -0.006191518 -0.001585014 0.006994045 -0.000650053 0.003654855 -0.004072828 0.006860448 -0.000552570 0.007237228 0.008280994 -0.006045667 0.000607723 0.037468682 0.011623647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.355100619380 -816.355115359349 -0.000014739969 -816.355114894404 0.000000464944 -816.355115534991 -0.000000640586 -816.355115597706 -0.000000062715 -816.355115613749 -0.000000016043 -816.355115614639 -0.000000000890 -816.355115614783 -0.000000000144 -816.355115614815 -0.000000000033 -816.355115615 9 8.127470032367e+02 -4.048351248437e+03 1.350442347560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 498073600 MDV= 371051467 LenX= 371051467 LenY= 371019342 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825500 -18.814965 -18.803715 -18.769345 -18.765552 -14.068363 -10.043401 -10.033089 -9.994269 -9.989806 -9.988409 -9.983393 -9.953981 -9.941840 -9.930591 -9.924441 -1.020120 -1.009061 -0.979097 -0.973019 -0.939020 -0.891233 -0.803228 -0.730189 -0.712316 -0.685388 -0.649781 -0.620631 -0.602911 -0.574561 -0.526466 -0.524928 -0.502041 -0.471214 -0.463231 -0.452734 -0.441227 -0.424857 -0.420697 -0.414108 -0.404792 -0.400368 -0.389204 -0.380818 -0.377693 -0.369244 -0.357167 -0.341307 -0.324030 -0.319541 -0.304057 -0.285999 -0.279446 -0.268018 -0.239638 -0.231858 -0.213542 -0.207481 -0.096040 -0.071801 -0.035661 0.000222 0.007312 0.035325 0.039081 0.052787 0.074429 0.089410 0.095949 0.108091 0.130777 0.135478 0.141458 0.148885 0.156092 0.162120 0.168275 0.175063 0.181595 0.196242 0.206552 0.215089 0.225329 0.234876 0.243030 0.245804 0.257067 0.260270 0.272388 0.277068 0.290250 0.295244 0.309225 0.313950 0.314941 0.321864 0.329819 0.339141 0.356453 0.364228 0.372075 0.388475 0.396328 0.410902 0.419853 0.426474 0.432353 0.439828 0.442018 0.459198 0.474139 0.485929 0.527184 0.547012 0.560959 0.576916 0.582984 0.585114 0.615131 0.625524 0.641188 0.652782 0.662552 0.672264 0.729852 0.747468 0.762026 0.776354 0.790486 0.798848 0.814206 0.823765 0.837290 0.852207 0.864465 0.869225 0.877124 0.907623 0.921223 0.945982 0.956091 0.995174 1.013767 1.041962 1.050072 1.061230 1.076057 1.100449 1.103366 1.114078 1.146338 1.179970 1.230661 1.281347 1.308959 1.397761 1.416399 1.580917 1.636654 1.716578 1.742764 1.758883 22.223665 22.383901 22.461746 22.505242 22.541501 22.564348 22.578979 22.643869 22.696818 22.765245 31.466967 41.456828 41.512304 41.533517 41.536800 41.548817 29.116466 29.116186 29.116708 29.117227 29.117536 22.044207 15.956752 15.957321 15.954803 15.955866 15.957043 15.954861 15.958520 15.953888 15.953314 15.953200 2.505203 2.392831 2.509642 2.615355 2.845466 2.152284 1.643071 1.757430 1.764710 1.717249 1.686561 1.747474 1.747026 1.633752 1.848358 1.575610 1.800297 1.363295 1.462523 1.618019 1.532741 1.396546 2.045184 1.596240 1.480976 1.699977 1.601499 1.590973 2.056527 1.453082 1.527324 2.252128 2.067399 1.800126 1.743069 2.024110 2.338012 2.013538 2.465657 2.375466 1.778211 1.964663 1.939214 1.965938 1.876189 2.137071 2.148549 1.605861 1.917253 1.545798 1.861834 1.715120 1.492849 1.604540 1.638576 2.325413 2.108214 1.789902 1.748939 1.802997 1.378174 1.486546 1.910146 2.019991 1.614134 1.164158 1.943526 1.401514 1.407379 2.181659 1.400744 1.493415 1.450005 1.634872 1.940662 1.487786 1.603265 1.904106 1.550885 1.758359 1.545694 2.175626 1.903675 2.250163 2.127399 2.037672 2.103213 2.158408 1.707218 1.946658 1.729797 2.288416 2.167457 1.884086 3.174698 2.808923 1.754722 2.419853 2.313144 2.325151 2.748163 1.976397 2.870458 2.392360 2.425962 2.659531 2.245880 2.598623 2.705919 2.675520 2.611688 2.634841 2.744778 2.692282 2.824827 2.883359 2.826230 2.649766 2.733599 2.680047 2.673008 2.681006 2.772636 2.910145 2.940455 2.716937 3.004010 2.775972 2.700871 2.686801 2.783133 2.935793 2.700148 2.894890 2.897513 3.042519 2.920997 2.740036 2.816445 3.331629 3.498811 4.836026 5.136746 5.197000 5.439473 5.406670 57.410563 57.409556 57.406413 57.390577 57.383514 57.408751 57.404976 57.392023 57.399681 57.384156 80.073243 105.853490 105.844956 105.841540 105.841577 105.841244 8.127470032367D+02 PT2510.800S Mon Jan 8 22:44:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C H H H H H H H H H -0.186682 -0.267794 -0.197465 -0.431338 -0.250167 -0.425270 0.456827 0.011552 0.328830 -0.630032 0.345722 -0.430478 -0.505493 0.100086 0.105770 -0.528874 0.276490 0.341865 0.268387 0.243651 0.302551 0.222171 0.241163 0.218877 0.389649 0.00000 -14.06836 -10.04340 -10.03309 -9.99427 -9.98981 -9.98841 -9.98339 -9.95398 -9.94184 -9.93059 -9.92444 -1.02012 -1.00906 -0.97910 -0.97302 -0.93902 -0.89123 -0.80323 -0.73019 -0.71232 -0.68539 -0.64978 -0.62063 -0.60291 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85934 0.94515 0.91666 0.96133 1.19683 1.26337 0.16923 0.39185 0.42963 1.13231 0.85940 0.94314 0.90246 1.17573 0.98683 1.26970 0.35600 0.19937 0.45192 1.13255 0.85915 0.97776 0.85453 1.11561 1.21935 1.03380 0.28568 0.36806 0.37739 1.13236 0.85938 0.95264 0.89301 0.99024 1.18557 1.27028 0.21607 0.41878 0.51907 1.13254 0.85916 0.97516 0.85891 1.29955 1.04965 1.02479 0.45315 0.21940 0.38197 1.15914 0.83112 0.82501 0.73745 0.96975 0.99911 1.15698 0.06470 0.23303 0.45769 1.17430 0.81401 0.76005 0.29152 0.86910 0.88931 0.84257 -0.12362 -0.18224 0.21833 1.17433 0.81394 0.76292 0.32780 0.78948 0.90615 0.87048 -0.02100 0.09883 0.22309 1.17440 0.81394 0.76836 0.32460 0.94846 0.77017 0.83033 -0.08725 -0.02752 0.21104 1.17429 0.81402 0.74141 0.60510 0.89828 0.95100 0.79121 0.17400 0.20711 0.23428 1.17431 0.81399 0.75381 0.42844 0.89055 0.92134 0.81330 -0.11878 -0.25387 0.23938 1.17440 0.81408 0.75069 0.64397 0.82850 0.84355 0.92956 0.12294 0.10339 0.18291 1.17433 0.81398 0.74827 0.59881 0.93347 0.92555 0.76859 0.16250 0.13364 0.22190 1.17453 0.81418 0.79313 0.23069 0.84314 0.89557 0.74934 0.08571 0.13213 0.16082 1.17463 0.81386 0.80593 0.23695 0.86950 0.84653 0.72660 0.13099 0.11088 0.17918 1.17437 0.81431 0.75122 0.68397 0.82874 0.87065 0.92698 0.12272 0.15413 0.17543 0.50708 0.21496 0.48568 0.17131 0.50873 0.22381 0.50820 0.24780 0.50584 0.19261 0.51090 0.23725 0.51346 0.25030 0.51289 0.27285 0.47195 0.14136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C H H H H H H H H H -0.265746 -0.276868 -0.223879 -0.437403 -0.254284 -0.433969 0.446671 0.053971 0.273482 -0.590688 0.337537 -0.393996 -0.481032 0.120762 0.104951 -0.502525 0.277963 0.343012 0.267462 0.243991 0.301559 0.251845 0.236234 0.214262 0.386689 0.00000 1.21700935e-01 1.01121969e+00 5.89082360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3093 2.5703 1.4973 2.9906 -97.2335 -91.9812 -91.4899 -7.8133 -2.3771 4.7846 -3.6653 1.5870 2.0783 -7.8133 -2.3771 4.7846 118.9615 32.6598 -15.5170 -35.7814 51.5175 -4.3466 -13.1971 -2.6143 1.8102 -5.2507 -3012.1377 -1592.6060 -126.0790 -171.4515 60.0177 149.7823 -2.0828 66.4650 -41.8307 -1006.9717 -554.8359 -309.4612 -2.6104 32.4663 30.1024 0 -816.3551156 8.047E-9 3.256E-5 -2.7250611,1.1799065,1.5451545,-5.8089779,-1.7672813,3.5572633 C01 [X(C10H9N1O5)] 0.1217009 1.0112197 0.5890824 @ -0.000070458 -0.000028322 -0.000061267 -0.000006449 -0.000062849 -0.000010434 0.000001770 0.000001899 -0.000035684 -0.000052446 -0.000035010 -0.000012982 -0.000006604 -0.000046777 -0.000020430 0.000001097 -0.000010879 0.000004302 -0.000000373 0.000013212 -0.000008869 0.000033099 -0.000014285 0.000023106 0.000018167 0.000110573 0.000038300 0.000022212 -0.000009119 -0.000019791 -0.000039194 0.000033237 -0.000011587 0.000014483 0.000081292 0.000006004 0.000015306 -0.000045025 -0.000007762 -0.000036692 -0.000041717 0.000036429 0.000095027 0.000064673 0.000027131 -0.000030591 0.000027441 -0.000056818 -0.000003743 -0.000004657 -0.000005663 0.000011284 -0.000005432 0.000001254 -0.000004403 0.000001812 0.000012033 0.000006232 -0.000025351 0.000016798 -0.000004397 0.000017512 0.000004468 0.000009590 -0.000005441 0.000022738 0.000013179 -0.000004419 0.000021236 0.000003725 -0.000016235 0.000043940 0.000010179 0.000003870 -0.000006453 214.1106999999999 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226645 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5455.inp" -scrdir="/scratch/" chk=000226645-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 000226645 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000044 0.030454 0.006902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.8067927341 178 420 178 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959301 0.000000 3.657223 6.497574 0.000000 6.421577 4.933868 8.446966 0.000000 6.501103 6.062949 7.471322 2.322204 0.000000 2.786990 4.949356 2.333681 6.128693 5.202085 0.000000 2.449945 3.783891 3.645007 4.837731 4.283906 1.422180 0.000000 1.409476 2.512908 4.148370 5.044507 5.123663 2.438971 1.424949 0.000000 2.457207 1.394840 5.571507 4.191224 4.894687 3.747074 2.465858 1.423514 0.000000 3.738036 4.244423 4.789682 3.701742 2.881154 2.462539 1.404179 2.460306 2.854783 0.000000 4.230710 3.682688 6.051174 2.405596 2.440090 3.745479 2.432162 2.823922 2.457119 1.416916 0.000000 1.481865 4.342803 2.452086 7.379740 7.081146 2.451466 2.825897 2.435712 3.717501 4.214092 5.051751 0.000000 3.736168 2.368751 6.371480 2.776409 3.701748 4.237583 2.817201 2.443878 1.414906 2.456144 1.411750 4.852800 0.000000 2.523979 5.267769 1.261511 7.320387 6.554114 1.387406 2.485491 2.890663 4.312743 3.749133 4.915380 1.532676 5.136714 0.000000 5.713983 4.899368 7.270418 1.403143 1.256248 4.942912 3.772498 4.307820 3.828427 2.481303 1.484409 6.487737 2.532343 6.214103 0.000000 2.840596 1.476774 6.433661 6.327324 7.340275 5.358206 4.458927 3.052753 2.499307 5.233137 4.922377 4.041343 3.710177 5.298385 6.222779 0.000000 4.634010 5.337974 4.941719 4.043232 2.545870 2.732049 2.187850 3.462441 3.949588 1.095051 2.172573 4.877541 3.440363 4.103612 2.661999 6.313970 0.000000 3.796098 5.835477 2.548073 6.335614 5.047499 1.024136 2.115169 3.356479 4.563362 2.665560 4.065635 3.386718 4.826822 2.062542 5.036731 6.344161 2.510646 0.000000 2.071564 4.917709 2.637211 8.344684 8.095474 3.312828 3.814021 3.317675 4.511624 5.217450 6.034952 1.098727 5.744480 2.156923 7.486670 4.388580 5.867313 4.160857 0.000000 2.127413 4.530180 2.949232 7.510837 7.252647 2.971362 3.223182 2.837875 3.958029 4.491565 5.262461 1.109484 5.043672 2.166814 6.656344 4.092159 5.140223 3.862156 1.804086 0.000000 4.612512 2.543590 7.445077 2.435087 4.027867 5.329232 3.909041 3.427827 2.161226 3.448582 2.181537 5.814542 1.091865 6.202159 2.772766 3.950181 4.343804 5.905625 6.660919 5.957136 0.000000 2.397169 2.138212 5.927157 6.974195 7.783004 5.136559 4.458881 3.051167 2.904764 5.435523 5.343984 3.568867 4.255272 4.882152 6.729376 1.100909 6.485499 6.136201 3.685978 3.829547 4.650602 0.000000 3.916807 2.045800 7.512658 6.762037 8.042219 6.445002 5.494496 4.099060 3.337967 6.161687 5.677258 5.105497 4.354021 6.391599 6.863103 1.100466 7.252679 7.422118 5.368380 5.119616 4.336376 1.812026 0.000000 2.875515 2.137420 6.181340 6.501720 7.368019 5.215165 4.396387 3.098307 2.763594 5.204872 5.007031 3.769369 3.928824 5.077157 6.310635 1.105690 6.240219 6.207710 4.207719 3.527034 4.257737 1.804148 1.806615 0.000000 7.377289 5.917965 9.220446 0.994493 2.382491 6.892266 5.668241 5.988301 5.181539 4.432750 3.257858 8.288193 3.766740 8.137442 1.962350 7.311122 4.579417 6.993784 9.268464 8.408074 3.398954 7.967303 7.717006 7.470679 0.000000 C10H9NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,10,13,12,11,7,9,14,8,15,6,3,4,5,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1OO1NC3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s7;s2s8;s7;s10;s1;s9s11;s3s6s12;s4s5s11;s2;s10;s6;s12;s12;s13;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556232 0.3674276 0.2494270 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= 6555 NPrTT= 34293 LenC2= 5917 LenP2D= 20077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -816.054326374645 -815.820147090434 0.234179284211 -816.231065266243 -0.410918175809 -816.263872869928 -0.032807603685 -816.350517931089 -0.086645061161 -816.354221892979 -0.003703961891 -816.355101847939 -0.000879954960 -816.355226602571 -0.000124754632 -816.355244762043 -0.000018159472 -816.355247181635 -0.000002419593 -816.355102037177 0.000145144459 -816.355102110640 -0.000000073464 -816.355102224992 -0.000000114352 -816.355102284431 -0.000000059438 -816.355102298083 -0.000000013652 -816.355102298822 -0.000000000739 -816.355102298984 -0.000000000161 -816.355102298976 0.000000000008 -816.355102299 18 8.127469409336e+02 -4.048351090156e+03 1.350442254189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781503. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 5.43D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.72D+02 2.34D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 8.76D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 8.25D-04 2.90D-03. 65 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.55D-07 4.19D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.68D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 3.22D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.934 1.297 156.117 -1.115 0.177 61.847 401.560 8.641 332.654 1.641 -7.273 96.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.500S Mon Jan 8 22:49:02 2018 -18.82549 -18.81496 -18.80373 -18.76935 -18.76556 -14.06836 -10.04339 -10.03309 -9.99428 -9.98981 -9.98840 -9.98340 -9.95399 -9.94184 -9.93059 -9.92445 -1.02012 -1.00906 -0.97910 -0.97302 -0.93902 -0.89123 -0.80323 -0.73019 -0.71232 -0.68539 -0.64978 -0.62063 -0.60291 -0.57456 -0.52647 -0.52493 -0.50204 -0.47121 -0.46323 -0.45274 -0.44123 -0.42486 -0.42070 -0.41411 -0.40479 -0.40037 -0.38921 -0.38082 -0.37769 -0.36925 -0.35717 -0.34131 -0.32403 -0.31954 -0.30405 -0.28600 -0.27945 -0.26802 -0.23964 -0.23185 -0.21354 -0.20748 -0.09604 -0.07180 -0.03566 0.00023 0.00731 0.03532 0.03907 0.05279 0.07441 0.08940 0.09594 0.10809 0.13079 0.13548 0.14146 0.14888 0.15610 0.16212 0.16827 0.17506 0.18158 0.19624 0.20656 0.21506 0.22531 0.23486 0.24300 0.24580 0.25710 0.26029 0.27237 0.27707 0.29025 0.29520 0.30921 0.31396 0.31488 0.32186 0.32982 0.33916 0.35645 0.36421 0.37205 0.38845 0.39629 0.41088 0.41987 0.42643 0.43238 0.43982 0.44202 0.45921 0.47414 0.48594 0.52721 0.54700 0.56096 0.57694 0.58300 0.58510 0.61517 0.62552 0.64120 0.65278 0.66256 0.67229 0.72984 0.74745 0.76203 0.77634 0.79047 0.79886 0.81421 0.82378 0.83728 0.85218 0.86444 0.86922 0.87711 0.90764 0.92119 0.94596 0.95609 0.99518 1.01377 1.04196 1.05006 1.06123 1.07600 1.10043 1.10334 1.11406 1.14631 1.17994 1.23064 1.28133 1.30896 1.39773 1.41643 1.58093 1.63670 1.71659 1.74278 1.75889 22.22366 22.38390 22.46175 22.50523 22.54151 22.56434 22.57898 22.64386 22.69682 22.76524 31.46697 41.45683 41.51230 41.53352 41.53680 41.54881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C H H H H H H H H H -0.265756 -0.276824 -0.223909 -0.437417 -0.254303 -0.434035 0.446756 0.054077 0.273078 -0.590684 0.337834 -0.393998 -0.481042 0.120877 0.104932 -0.502547 0.277960 0.343012 0.267410 0.243991 0.301557 0.251845 0.236233 0.214276 0.386680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.265756 -0.276824 -0.223909 -0.050737 -0.254303 -0.091023 0.446756 0.054077 0.273078 -0.312725 0.337834 0.117403 -0.179485 0.120877 0.104932 0.199807 0.00000 -5.36825108e-02 1.04169407e+00 5.44753796e-01 2.07934329e+02 1.29662379e+00 1.56116661e+02 -1.11470725e+00 1.76766584e-01 6.18472641e+01 -4.1518 0.0002 0.0003 0.0006 6.1869 7.0422 41.0355 59.8016 80.7035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0027 59.7997 80.6979 81.6474 130.7972 141.6243 155.2589 194.5801 210.5696 257.0582 303.1657 311.7926 347.0408 353.8270 414.8678 445.4050 473.0266 511.7895 523.0705 554.8161 581.6271 590.1647 612.1831 626.4025 697.0732 704.5688 725.8495 737.6508 745.7262 863.3327 881.3642 896.0707 914.8763 953.2440 972.3523 1003.8487 1051.7031 1082.4283 1109.8526 1117.3580 1158.3086 1182.4722 1206.9678 1215.6783 1268.4137 1332.0052 1337.8560 1351.3385 1368.7767 1406.3082 1442.9481 1446.1355 1451.2333 1456.7284 1466.2879 1498.3035 1593.5549 1616.1171 1639.4729 1650.1361 2979.2272 2988.5001 3098.1922 3131.7310 3132.5125 3153.9302 3194.6559 3525.8739 3533.2845 2.9632 8.7927 3.8289 7.3421 3.0263 4.2317 2.7263 2.0597 5.3993 3.9287 4.9119 7.5777 6.9824 7.0419 7.8695 6.3766 3.5030 5.8521 2.5434 3.4634 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