Gaussian 09 GINC-KIMIK2023 CBGUSER 000192952 EM64L-G09RevD.01 18-Oct-2017 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 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8789.inp" -scrdir="/scratch/" chk=000192952.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192952 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 6 19 4 5 14 5 15 16 17 18 7 20 21 8 9 10 11 22 12 23 13 24 13 25 26 1.2142 1.4766 1.4833 1.0315 1.5235 1.5246 1.1006 1.5157 1.0864 1.0896 1.0891 1.086 1.5263 1.1167 1.1147 1.4937 1.4025 1.405 1.3971 1.0895 1.3969 1.0944 1.3996 1.089 1.3982 1.0892 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 3 3 6 2 2 2 4 5 3 3 5 5 15 3 3 4 4 17 2 2 2 7 7 20 1 1 6 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 6 19 19 4 5 14 14 14 15 16 15 16 16 17 18 17 18 18 7 20 21 20 21 21 6 8 8 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 112.0792 108.7676 109.5252 115.9212 117.1001 115.5429 118.6421 118.5587 119.2731 119.1914 120.0626 118.9117 110.9497 119.1265 119.4161 118.7456 119.9552 111.0983 114.7732 106.9375 109.252 109.3769 110.0875 106.0096 120.7348 121.4856 117.7781 122.6727 117.7525 119.5732 120.0322 120.7387 119.2281 120.2912 119.1428 120.5654 120.1623 119.9097 119.928 119.8886 119.9597 120.1515 120.0503 119.9323 120.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 6 19 19 19 3 3 3 19 19 19 2 2 14 14 2 2 14 14 15 15 16 16 2 2 20 20 21 21 1 1 6 6 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 5 14 4 5 14 7 20 21 7 20 21 15 16 15 16 17 18 17 18 17 18 17 18 1 8 1 8 1 8 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 155.0301 87.525 -59.5879 -83.7209 -151.226 61.6611 74.0693 -164.4291 -50.1147 -46.7425 74.7591 -170.9265 142.4751 0.9669 -1.7893 -143.2975 -2.7349 -144.6629 143.3626 1.4345 -142.3736 -0.1897 -0.0369 142.147 5.3071 -174.2635 -114.854 65.5755 129.0477 -50.5228 165.5193 -14.0174 -14.9135 165.5497 -179.8813 -0.239 -0.3526 179.2896 -179.8988 0.3713 0.5495 -179.1803 -0.0471 179.9066 -179.6948 0.2589 -0.3445 179.8398 179.3815 -0.4342 0.2548 -179.866 -179.699 0.1803 -0.0587 -179.9379 179.7567 -0.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5015 LenP2D= 17080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.41D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00464 0.00667 0.00687 0.01677 0.01706 0.01846 0.02035 0.02075 0.02089 0.02102 0.02104 0.02111 0.02120 0.02124 0.02444 0.02903 0.02919 0.03101 0.03233 0.03844 0.04820 0.06344 0.08437 0.10269 0.10497 0.10879 0.11853 0.13690 0.15857 0.15967 0.16000 0.16002 0.16008 0.16045 0.16099 0.17418 0.21722 0.22003 0.22065 0.22751 0.23315 0.23816 0.25114 0.25235 0.25462 0.26866 0.29385 0.29994 0.31816 0.32027 0.32489 0.33610 0.34312 0.34537 0.34717 0.34849 0.34868 0.34911 0.34925 0.34951 0.35061 0.35261 0.35597 0.41521 0.41735 0.42657 0.45204 0.45813 0.45906 0.49406 0.90349 RFO step: Lambda=-8.20366956D-08. 1 2 0.00047418 0.00000021 0.00000061 0.00000057 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 R27 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 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.39310 2.75319 2.76791 1.94388 2.89169 2.90347 2.08179 2.90724 2.06686 2.06618 2.06704 2.06673 2.93046 2.09892 2.09148 2.83915 2.68750 2.68764 2.66710 2.06909 2.66138 2.06981 2.67293 2.07006 2.67671 2.07009 2.07078 2.01076 1.94373 1.95018 2.04724 2.04527 2.04602 2.03032 2.02973 2.06317 2.03550 2.07080 2.03914 2.01282 2.03565 2.06643 2.03684 2.07134 2.01440 2.00939 1.91442 1.89237 1.87365 1.91050 1.85774 2.09049 2.11276 2.07966 2.13556 2.06870 2.07892 2.09993 2.10370 2.07955 2.10356 2.05942 2.12021 2.09612 2.09365 2.09342 2.09410 2.09523 2.09385 2.09373 2.09400 2.09546 2.65170 1.45266 -1.08719 -1.38720 -2.58625 1.15709 1.29574 -2.87247 -0.85048 -0.94534 1.16964 -3.09155 2.51527 -0.00301 -0.03438 -2.55266 0.01151 -2.51541 2.55696 0.03004 -2.53807 -0.00102 -0.00125 2.53580 0.12450 -3.04168 -2.01250 1.10450 2.26102 -0.90516 3.13116 -0.00912 0.01448 -3.12581 -3.14102 -0.00042 -0.00074 3.13986 -3.14034 0.00070 0.00252 -3.13963 -0.00130 3.14143 3.14127 0.00081 -0.00224 3.13986 3.13992 -0.00116 0.00159 -3.14005 -3.14113 0.00041 0.00017 -3.14137 3.14126 -0.00028 0.00018 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00008 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00012 -0.00010 -0.00004 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00020 0.00021 0.00009 0.00013 0.00006 -0.00015 -0.00016 -0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00005 0.00003 -0.00006 0.00002 0.00004 0.00006 0.00004 0.00002 -0.00006 -0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 -0.00017 -0.00016 0.00052 0.00046 0.00047 -0.00021 -0.00022 -0.00020 -0.00084 -0.00085 -0.00083 -0.00018 -0.00019 -0.00020 -0.00021 0.00010 0.00006 0.00016 0.00012 -0.00007 -0.00006 -0.00009 -0.00008 -0.00034 -0.00032 -0.00039 -0.00037 -0.00031 -0.00029 0.00072 0.00080 0.00070 0.00078 0.00001 0.00006 -0.00007 -0.00002 -0.00005 -0.00008 0.00003 -0.00001 0.00006 0.00007 0.00002 0.00002 0.00003 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00012 -0.00011 -0.00009 -0.00005 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00003 0.00004 0.00003 0.00012 -0.00002 -0.00004 0.00025 -0.00002 0.00001 0.00004 0.00004 0.00005 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00019 0.00015 0.00014 0.00022 -0.00005 0.00006 -0.00013 -0.00014 0.00006 0.00004 0.00003 0.00008 -0.00013 0.00009 -0.00007 -0.00003 0.00020 -0.00012 0.00000 0.00010 0.00006 -0.00001 -0.00026 0.00012 0.00024 -0.00006 -0.00018 0.00002 -0.00006 0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00015 0.00011 0.00036 0.00065 0.00061 0.00086 -0.00032 -0.00026 -0.00003 -0.00082 -0.00076 -0.00053 0.00014 0.00025 -0.00013 -0.00002 0.00036 0.00056 0.00017 0.00038 0.00019 0.00024 0.00012 0.00017 0.00007 0.00022 -0.00005 0.00010 -0.00005 0.00010 -0.00045 -0.00063 -0.00060 -0.00078 -0.00002 0.00000 0.00016 0.00018 0.00008 0.00016 -0.00009 -0.00001 -0.00010 -0.00014 -0.00012 -0.00016 -0.00003 -0.00004 -0.00011 -0.00012 -0.00003 0.00003 0.00001 0.00007 0.00009 0.00003 0.00010 0.00004 0.00008 -0.00023 -0.00019 -0.00009 0.00003 0.00007 0.00002 -0.00004 0.00003 0.00003 0.00004 0.00003 0.00016 -0.00004 -0.00003 0.00028 -0.00003 0.00001 0.00004 0.00003 0.00004 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00036 0.00035 0.00035 0.00031 0.00008 0.00012 -0.00027 -0.00030 0.00004 0.00005 0.00008 0.00002 -0.00012 0.00004 -0.00005 -0.00009 0.00022 -0.00008 0.00007 0.00014 0.00008 -0.00007 -0.00032 0.00011 0.00026 -0.00008 -0.00018 0.00008 -0.00010 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00006 0.00021 0.00117 0.00107 0.00133 -0.00054 -0.00048 -0.00023 -0.00167 -0.00161 -0.00136 -0.00004 0.00006 -0.00033 -0.00024 0.00046 0.00062 0.00034 0.00050 0.00012 0.00018 0.00003 0.00009 -0.00027 -0.00010 -0.00044 -0.00027 -0.00036 -0.00020 0.00027 0.00017 0.00009 0.00000 -0.00002 0.00006 0.00008 0.00015 0.00003 0.00008 -0.00007 -0.00002 -0.00003 -0.00007 -0.00010 -0.00014 0.00000 -0.00003 -0.00005 -0.00008 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00001 0.00008 0.00004 2.39318 2.75295 2.76772 1.94379 2.89171 2.90354 2.08181 2.90720 2.06689 2.06621 2.06708 2.06675 2.93062 2.09888 2.09145 2.83943 2.68748 2.68765 2.66713 2.06912 2.66142 2.06982 2.67295 2.07009 2.67675 2.07010 2.07079 2.01112 1.94408 1.95053 2.04755 2.04536 2.04613 2.03005 2.02944 2.06321 2.03555 2.07087 2.03915 2.01270 2.03569 2.06638 2.03675 2.07157 2.01432 2.00945 1.91456 1.89246 1.87358 1.91017 1.85784 2.09075 2.11268 2.07949 2.13564 2.06860 2.07894 2.09990 2.10374 2.07954 2.10357 2.05941 2.12021 2.09616 2.09360 2.09342 2.09409 2.09522 2.09387 2.09370 2.09400 2.09549 2.65174 1.45260 -1.08698 -1.38604 -2.58518 1.15842 1.29520 -2.87294 -0.85070 -0.94700 1.16804 -3.09291 2.51524 -0.00295 -0.03471 -2.55289 0.01197 -2.51479 2.55730 0.03055 -2.53794 -0.00084 -0.00122 2.53589 0.12423 -3.04178 -2.01295 1.10423 2.26066 -0.90535 3.13143 -0.00895 0.01457 -3.12581 -3.14104 -0.00036 -0.00066 3.14001 -3.14031 0.00077 0.00245 -3.13965 -0.00133 3.14135 3.14117 0.00067 -0.00224 3.13983 3.13988 -0.00124 0.00156 -3.14005 -3.14113 0.00045 0.00022 -3.14135 3.14134 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000020 0.002637 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099016e-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 R27 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 6 19 4 5 14 5 15 16 17 18 7 20 21 8 9 10 11 22 12 23 13 24 13 25 26 1.2664 1.4569 1.4647 1.0287 1.5302 1.5364 1.1016 1.5384 1.0937 1.0934 1.0938 1.0937 1.5507 1.1107 1.1068 1.5024 1.4222 1.4222 1.4114 1.0949 1.4083 1.0953 1.4145 1.0954 1.4165 1.0954 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A43 A44 A45 3 3 6 2 2 2 4 5 3 3 5 5 15 3 3 4 4 17 2 2 2 7 7 20 1 1 6 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 6 19 19 4 5 14 14 14 15 16 15 16 16 17 18 17 18 18 7 20 21 20 21 21 6 8 8 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 115.2082 111.3673 111.7371 117.298 117.1856 117.2281 116.3287 116.2952 118.2111 116.6253 118.648 116.8338 115.3262 116.634 118.3976 116.7023 118.6791 115.4166 115.1295 109.6882 108.425 107.3523 109.4634 106.4406 119.7764 121.0524 119.1559 122.3587 118.5277 119.1135 120.3173 120.5331 119.1496 120.5252 117.9959 121.4788 120.0986 119.9574 119.944 119.9834 120.0476 119.969 119.9618 119.9774 120.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 19 19 19 3 3 3 19 19 19 2 2 14 14 2 2 14 14 15 15 16 16 2 2 20 20 21 21 1 1 6 6 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 5 14 4 5 14 7 20 21 7 20 21 15 16 15 16 17 18 17 18 17 18 17 18 1 8 1 8 1 8 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 151.9313 83.231 -62.2915 -79.4809 -148.1811 66.2963 74.2404 -164.5802 -48.7288 -54.1638 67.0156 -177.133 144.1145 -0.1722 -1.9697 -146.2564 0.6595 -144.1223 146.5032 1.7214 -145.4205 -0.0585 -0.0715 145.2905 7.1331 -174.2756 -115.308 63.2834 129.547 -51.8617 179.4022 -0.5227 0.8294 -179.0955 -179.9671 -0.0239 -0.0427 179.9006 -179.9283 0.04 0.1443 -179.8874 -0.0744 179.9905 179.9816 0.0464 -0.1284 179.9006 179.9044 -0.0666 0.0913 -179.9118 -179.9735 0.0234 0.0098 -179.987 179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787122 0.000000 3.163676 1.476571 0.000000 4.565675 2.543216 1.523482 0.000000 4.530123 2.560376 1.524560 1.515667 0.000000 2.387106 1.483325 2.455011 3.804229 3.318990 0.000000 1.214232 2.535197 3.150090 4.646294 4.275934 1.526306 0.000000 2.366484 3.897579 4.464038 5.979969 5.368136 2.585730 1.493749 0.000000 3.627200 4.461167 5.184764 6.635536 5.830782 2.985108 2.541680 1.402485 0.000000 2.803618 4.996935 5.345466 6.861509 6.314211 3.846694 2.481883 1.404972 2.426085 0.000000 4.783208 5.851901 6.503991 7.961789 7.073161 4.375934 3.813508 2.424919 1.397114 2.795164 0.000000 4.196065 6.270488 6.632800 8.150685 7.475705 5.004272 3.776206 2.430008 2.801773 1.396853 2.423608 0.000000 5.011431 6.629753 7.131224 8.636286 7.807728 5.216707 4.295057 2.802279 2.424014 2.419246 1.399612 1.398221 0.000000 2.667342 2.189322 1.100627 2.267127 2.267157 2.790555 2.924830 4.176834 5.124823 4.801056 6.364908 6.107575 6.784551 0.000000 5.039767 3.456738 2.262742 1.086435 2.264371 4.691253 5.315161 6.650838 7.434512 7.376139 8.730685 8.680664 9.287642 2.582528 0.000000 5.098377 2.726608 2.264410 1.089623 2.254196 4.121855 5.139457 6.514129 7.070629 7.502447 8.436054 8.800827 9.213705 3.159198 1.792807 0.000000 5.043641 2.751884 2.264219 2.251892 1.089074 3.335701 4.561811 5.537942 5.744224 6.638523 6.966641 7.719362 7.862175 3.158513 3.145386 2.566217 0.000000 4.986812 3.479558 2.264924 2.262802 1.085957 4.010880 4.753929 5.686923 6.170447 6.485509 7.301979 7.568728 7.931413 2.584284 2.602157 3.145304 1.793557 0.000000 2.551521 1.031479 2.055294 2.942994 3.374030 2.070490 2.666151 4.120151 4.846125 5.090767 6.227919 6.421374 6.904224 2.496265 3.686796 2.998666 3.686732 4.275343 0.000000 3.075769 2.100574 3.378825 4.555304 4.139066 1.116703 2.169708 2.903189 2.921866 4.258478 4.274963 5.280458 5.286692 3.843789 5.517249 4.645436 3.929316 4.923557 2.485434 0.000000 3.156180 2.129152 2.630845 3.906359 2.995610 1.114733 2.177375 2.805546 2.912874 4.062794 4.199494 5.065093 5.119898 3.000787 4.806681 4.332376 2.848993 3.510308 2.982278 1.782216 0.000000 3.972650 4.090290 4.964600 6.307323 5.469572 2.639948 2.784317 2.171658 1.089533 3.419904 2.150710 3.891195 3.405712 5.137847 7.208554 6.616560 5.202023 5.919949 4.579249 2.305761 2.476761 0.000000 2.483287 5.047195 5.230926 6.695773 6.329683 4.154302 2.658838 2.160861 3.413321 1.094421 3.889491 2.168815 3.415472 4.516887 7.071875 7.386735 6.817947 6.469959 4.999507 4.713975 4.500258 4.320161 0.000000 5.741982 6.489773 7.205556 8.603805 7.633610 5.009595 4.695865 3.411465 2.157584 3.884161 1.089006 3.409689 2.160026 7.182045 9.434538 9.013594 7.386377 7.873696 6.932041 4.751417 4.726041 2.472148 4.978477 0.000000 4.854552 7.148346 7.408190 8.909406 8.284638 5.962200 4.639447 3.416314 3.890936 2.158015 3.411570 1.089165 2.161288 6.769701 9.348544 9.610506 8.612057 8.306498 7.236106 6.295698 6.047206 4.980349 2.497320 4.310223 0.000000 6.078941 7.705536 8.192506 9.691077 8.814049 6.279524 5.384906 3.892198 3.410510 3.407395 2.160831 2.160487 1.089923 7.834986 10.336334 10.277902 8.840047 8.889276 7.990409 6.306683 6.129904 4.301860 4.317499 2.486777 2.490543 0.000000 2.1828571 0.3478720 0.3290873 -9.92124 -9.92123 -9.92037 -9.91823 -9.91642 -9.91523 -9.88862 -9.88714 -0.98595 -0.82919 -0.79926 -0.75489 -0.70952 -0.69356 -0.64155 -0.57565 -0.55900 -0.53270 -0.51831 -0.50142 -0.47069 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22.58473 22.60381 22.63585 22.63885 22.67662 22.68053 22.78216 31.51806 41.54554 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 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 -18.76080 -13.98119 -9.98706 -9.92756 -9.92165 -9.92124 -9.92123 -9.92037 -9.91823 -9.91642 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-695.4155 -687.0727 -118.0428 13.1521 -0.9013 -17.8919 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814833 0.000000 3.223139 1.456923 0.000000 4.645034 2.551290 1.530215 0.000000 4.576434 2.555135 1.536450 1.538445 0.000000 2.441106 1.464713 2.466934 3.811560 3.307674 0.000000 1.266376 2.545449 3.198700 4.704460 4.291780 1.550733 0.000000 2.413250 3.921694 4.535974 6.054599 5.402585 2.632898 1.502412 0.000000 3.705999 4.476196 5.169796 6.611646 5.723073 3.023007 2.562612 1.422166 0.000000 2.839672 5.058366 5.535750 7.062857 6.508981 3.925078 2.514159 1.422238 2.452250 0.000000 4.870794 5.886935 6.532310 7.977243 7.015384 4.434243 3.850139 2.457831 1.411366 2.826689 0.000000 4.247759 6.338839 6.823128 8.352341 7.667286 5.090515 3.816855 2.457825 2.829656 1.408342 2.451168 0.000000 5.089337 6.689531 7.253116 8.757124 7.889842 5.297550 4.340432 2.838596 2.448446 2.446146 1.414453 1.416457 0.000000 2.774160 2.192010 1.101636 2.247327 2.252535 2.861767 3.039127 4.320788 5.166068 5.089829 6.456077 6.392774 6.985278 0.000000 5.118728 3.464179 2.262775 1.093734 2.275189 4.703467 5.378366 6.732004 7.405500 7.603332 8.743788 8.909163 9.420763 2.536175 0.000000 5.154104 2.707045 2.244248 1.093377 2.254086 4.075137 5.157988 6.538838 7.018764 7.625098 8.412363 8.921923 9.271775 3.135183 1.847928 0.000000 5.051630 2.711202 2.250321 2.252915 1.093830 3.272744 4.528219 5.521883 5.592014 6.767658 6.862791 7.847781 7.891102 3.141079 3.153608 2.523519 0.000000 5.014544 3.469305 2.270484 2.275485 1.093665 4.011541 4.763315 5.723914 6.034314 6.721464 7.225387 7.805576 8.029808 2.544900 2.587665 3.154218 1.849176 0.000000 2.666980 1.028654 2.067080 2.951219 3.380838 2.078343 2.753977 4.207582 4.949212 5.184816 6.339898 6.523663 7.018065 2.564849 3.714751 2.956778 3.632343 4.286990 0.000000 3.103709 2.115472 3.396728 4.572764 4.143851 1.110702 2.160053 2.903006 3.004330 4.221503 4.345199 5.259604 5.311535 3.909842 5.539509 4.608158 3.884144 4.939695 2.480743 0.000000 3.201898 2.096435 2.635060 3.895230 2.964569 1.106763 2.184822 2.854754 2.866409 4.210096 4.210196 5.216779 5.218558 3.062314 4.798334 4.261246 2.770588 3.505534 2.973181 1.776065 0.000000 4.059445 4.082049 4.847193 6.173145 5.206610 2.650850 2.801575 2.191705 1.094914 3.450803 2.167076 3.924488 3.434551 5.064447 7.060388 6.480977 4.893496 5.599406 4.684725 2.485612 2.285798 0.000000 2.477686 5.104762 5.473553 6.960084 6.606462 4.220696 2.677266 2.164464 3.433726 1.095298 3.921675 2.189543 3.449076 4.880415 7.380052 7.555679 7.015010 6.812361 5.070264 4.632624 4.667186 4.343153 0.000000 5.839738 6.518607 7.187214 8.561417 7.496582 5.062374 4.735770 3.449735 2.176232 3.922118 1.095431 3.443584 2.178867 7.219071 9.381483 8.944029 7.206287 7.697953 7.047991 4.858638 4.694965 2.491709 5.017093 0.000000 4.901791 7.231632 7.651773 9.174310 8.554612 6.059589 4.687971 3.449889 3.925099 2.174490 3.443447 1.095444 2.180950 7.118686 9.653801 9.781074 8.811199 8.644732 7.339732 6.260078 6.235171 5.019916 2.528838 4.348056 0.000000 6.161598 7.771564 8.323530 9.820704 8.905998 6.366405 5.436186 3.934404 3.440604 3.438893 2.179537 2.182238 1.095808 8.045615 10.479646 10.341806 8.879205 9.001304 8.108275 6.337215 6.237574 4.336290 4.358295 2.508771 2.512577 0.000000 2.1771091 0.3424176 0.3180287 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5002 LenP2D= 16998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.01D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.910674103593 -555.991749721859 -0.081075618265 -556.080428161953 -0.088678440095 -555.549217557986 0.531210603968 -556.090487027087 -0.541269469102 -556.145743563820 -0.055256536733 -556.146286715281 -0.000543151461 -556.146369189318 -0.000082474037 -556.146375321542 -0.000006132224 -556.146503528967 -0.000128207425 -556.146503357464 0.000000171503 -556.146503724258 -0.000000366794 -556.146503756618 -0.000000032360 -556.146503764037 -0.000000007419 -556.146503764962 -0.000000000926 -556.146503764973 -0.000000000011 -556.146503764992 -0.000000000019 -556.146503765 17 5.538311124614e+02 -2.750872606888e+03 9.127448731997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.24999657e-01 -7.36412282e-01 -5.06249978e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020599920 0.065713915 0.031673908 -0.004475703 -0.005006479 0.011270129 -0.003319137 0.005476529 -0.012295580 0.009869028 0.007967136 0.001138990 -0.002724152 -0.012448979 0.001766660 0.012870675 -0.008115475 -0.014372889 -0.019080467 -0.057131461 -0.026801733 0.006670333 0.005358032 0.001023543 0.004115125 -0.006774674 -0.006444931 -0.000945246 0.008730797 0.007822444 -0.003151972 -0.007646393 -0.006225806 -0.003300640 0.006384289 0.007601899 -0.010763235 -0.005038361 -0.000130361 0.002846564 -0.001152345 0.002210069 -0.000022790 0.000602501 0.007900345 -0.003753371 -0.001344352 -0.005874532 -0.000699948 0.001528502 -0.006814898 -0.000011444 0.001362994 0.007859249 0.000872853 0.000551569 -0.001990957 -0.002541550 -0.000038616 0.004154439 0.001145514 0.005268670 -0.001407173 0.002261170 -0.001533253 -0.002278796 0.001649293 0.000220626 -0.000467347 -0.001652694 -0.003149492 -0.002594161 -0.002686146 0.001604641 0.002943370 -0.003771979 -0.001390321 0.000334123 0.065713915 0.012540769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.154737159461 -556.154748410125 -0.000011250664 -556.154748117256 0.000000292869 -556.154748494641 -0.000000377385 -556.154748518962 -0.000000024321 -556.154748525051 -0.000000006089 -556.154748525486 -0.000000000436 -556.154748525528 -0.000000000042 -556.154748525519 0.000000000010 -556.154748526 9 5.533263390914e+02 -2.736386383671e+03 9.058484322571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.758090 -13.981067 -9.988522 -9.931038 -9.928171 -9.926504 -9.925840 -9.923143 -9.921550 -9.921263 -9.919100 -9.890519 -9.889747 -0.952689 -0.830701 -0.792307 -0.751605 -0.705457 -0.690729 -0.640362 -0.575249 -0.557844 -0.530528 -0.517621 -0.499625 -0.469131 -0.452169 -0.430190 -0.428049 -0.413557 -0.404995 -0.393304 -0.387954 -0.378419 -0.355920 -0.348562 -0.333707 -0.325829 -0.313412 -0.312468 -0.309567 -0.257374 -0.245372 -0.243672 -0.240329 -0.211881 -0.170566 -0.099848 -0.052674 -0.012020 0.076584 0.081714 0.085675 0.094933 0.099600 0.114311 0.115279 0.118932 0.124546 0.129513 0.139196 0.152049 0.154840 0.168875 0.179467 0.187695 0.197816 0.202746 0.213356 0.225151 0.236693 0.248705 0.255625 0.263746 0.271593 0.282149 0.285492 0.290626 0.299461 0.300701 0.313457 0.316325 0.325053 0.332221 0.345080 0.349451 0.361118 0.362075 0.375710 0.383830 0.390662 0.395416 0.402219 0.412614 0.417686 0.421716 0.440977 0.445126 0.454088 0.468997 0.478401 0.484459 0.499755 0.508518 0.561534 0.594105 0.597044 0.610329 0.629219 0.653264 0.661153 0.681635 0.710970 0.755932 0.787785 0.831751 0.852081 0.868992 0.885898 0.892200 0.915413 0.933541 0.943535 0.947732 0.974574 0.984929 1.023636 1.041558 1.085292 1.098029 1.114775 1.134914 1.151284 1.176604 1.202134 1.217218 1.255675 1.278985 1.315299 1.364998 1.459489 1.502761 1.673839 22.283701 22.457281 22.492397 22.539548 22.581818 22.596149 22.627017 22.634020 22.666647 22.674704 22.760998 31.514816 41.543965 29.117153 22.048833 15.955604 15.956368 15.953606 15.954584 15.956113 15.955580 15.959206 15.955737 15.954555 15.958030 15.957378 2.606716 1.760241 1.508955 1.563976 1.636040 1.619412 1.614092 1.573725 1.485632 1.325892 1.454322 1.344317 1.266594 1.098893 1.233570 1.231544 1.494891 1.311850 1.387377 1.208368 1.335172 1.858399 1.167719 1.171481 1.489319 1.294709 1.256658 1.496772 1.301392 1.336854 1.190349 1.298262 2.305496 1.751433 1.730153 1.385129 1.709574 1.232642 1.227289 1.187985 1.678503 1.471445 1.111874 1.149985 1.137529 1.214235 1.182128 1.335247 1.347016 1.265419 1.322767 1.583992 1.501176 1.183430 1.383805 1.137383 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85915 0.97503 0.87161 1.30439 1.03015 1.02955 0.43050 0.26189 0.33346 1.15931 0.83106 0.83376 0.73584 0.97351 1.01153 1.07652 0.19266 0.18552 0.30021 1.17427 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0.24903 0.51791 0.23745 0.50963 0.21298 0.51539 0.25281 0.51514 0.25065 0.51524 0.25044 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 26 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.228276 -0.299910 -0.155239 -0.507505 -0.488170 -0.521279 0.096178 0.298287 -0.341635 -0.346138 -0.242080 -0.225104 -0.221461 0.262201 0.229492 0.239628 0.235017 0.231385 0.270192 0.250504 0.241559 0.244646 0.277382 0.231799 0.234206 0.234320 0.00000 -9.34507494e-01 -7.57115757e-01 -2.43240005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3753 -1.9244 -0.6183 3.1189 -70.2778 -77.6109 -76.5035 2.3147 0.0606 1.1972 4.5196 -2.8135 -1.7061 2.3147 0.0606 1.1972 -96.9061 6.4539 -7.5092 -20.0231 7.8226 18.1019 -9.7698 6.8009 -13.0108 -13.8814 -3770.5065 -494.2171 -303.3507 71.3087 -22.3460 -35.1800 -47.4595 17.6632 -51.6597 -717.8831 -699.8711 -120.9113 11.4843 -1.3502 -20.8833 0 -556.1547485 4.509E-9 3.438E-5 3.3602283,-2.0917997,-1.2684287,1.7209148,0.0450827,0.8901188 C01 [X(C11H13N1O1)] -0.9345075 -0.7571158 -0.24324 @ 0.000021179 0.000147126 0.000106096 -0.000048443 -0.000002011 0.000080108 -0.000012136 0.000032561 -0.000081808 -0.000019396 -0.000018682 0.000013076 0.000013815 0.000016931 0.000008102 0.000064038 -0.000053619 -0.000078501 0.000035760 -0.000080650 -0.000067567 -0.000075371 -0.000043800 -0.000013090 0.000018761 0.000013175 -0.000005222 0.000022002 0.000011320 0.000020479 -0.000009878 0.000003645 0.000004729 -0.000009493 0.000008250 0.000008059 -0.000019335 -0.000008136 -0.000005078 0.000014293 -0.000017182 0.000018457 0.000015994 -0.000001345 0.000006847 0.000009385 0.000007990 -0.000004368 0.000002817 -0.000012872 -0.000014256 -0.000013549 -0.000021179 0.000000822 0.000011820 -0.000016624 -0.000012969 -0.000008723 0.000017975 0.000015621 -0.000015433 0.000023467 0.000012667 0.000008147 -0.000005244 -0.000007298 0.000001777 0.000000114 0.000002309 -0.000001966 0.000001046 -0.000015602 -0.000001455 -0.000000407 0.000011711 -0.000004608 -0.000001846 -0.000003324 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000192952 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9334.inp" -scrdir="/scratch/" chk=000192952-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192952 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000047 0.030876 0.009998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.0568920261 156 364 156 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814833 0.000000 3.223139 1.456923 0.000000 4.645034 2.551289 1.530215 0.000000 4.576435 2.555135 1.536450 1.538445 0.000000 2.441106 1.464713 2.466933 3.811559 3.307674 0.000000 1.266375 2.545449 3.198699 4.704459 4.291780 1.550733 0.000000 2.413250 3.921694 4.535974 6.054599 5.402585 2.632898 1.502413 0.000000 3.705999 4.476196 5.169796 6.611646 5.723073 3.023007 2.562612 1.422166 0.000000 2.839672 5.058366 5.535750 7.062856 6.508981 3.925078 2.514159 1.422238 2.452250 0.000000 4.870793 5.886935 6.532310 7.977243 7.015384 4.434243 3.850139 2.457830 1.411366 2.826689 0.000000 4.247759 6.338839 6.823128 8.352340 7.667286 5.090515 3.816856 2.457825 2.829656 1.408343 2.451167 0.000000 5.089337 6.689531 7.253116 8.757124 7.889843 5.297550 4.340433 2.838596 2.448447 2.446146 1.414453 1.416456 0.000000 2.774160 2.192010 1.101636 2.247327 2.252535 2.861767 3.039127 4.320788 5.166068 5.089830 6.456077 6.392775 6.985279 0.000000 5.118728 3.464179 2.262775 1.093733 2.275189 4.703467 5.378365 6.732004 7.405499 7.603331 8.743788 8.909164 9.420763 2.536174 0.000000 5.154104 2.707045 2.244248 1.093377 2.254086 4.075137 5.157988 6.538839 7.018764 7.625098 8.412363 8.921923 9.271775 3.135183 1.847928 0.000000 5.051630 2.711201 2.250320 2.252914 1.093829 3.272743 4.528218 5.521882 5.592013 6.767657 6.862791 7.847781 7.891102 3.141078 3.153607 2.523519 0.000000 5.014544 3.469305 2.270484 2.275485 1.093666 4.011541 4.763314 5.723915 6.034315 6.721464 7.225387 7.805576 8.029808 2.544900 2.587665 3.154218 1.849176 0.000000 2.666980 1.028655 2.067080 2.951218 3.380838 2.078343 2.753976 4.207582 4.949211 5.184816 6.339898 6.523663 7.018065 2.564848 3.714751 2.956778 3.632343 4.286990 0.000000 3.103709 2.115472 3.396728 4.572763 4.143851 1.110702 2.160053 2.903006 3.004330 4.221503 4.345199 5.259604 5.311535 3.909842 5.539508 4.608158 3.884143 4.939695 2.480743 0.000000 3.201898 2.096434 2.635059 3.895229 2.964568 1.106762 2.184822 2.854755 2.866409 4.210096 4.210197 5.216780 5.218559 3.062314 4.798333 4.261245 2.770587 3.505534 2.973180 1.776065 0.000000 4.059444 4.082049 4.847193 6.173145 5.206610 2.650850 2.801575 2.191704 1.094913 3.450802 2.167076 3.924488 3.434551 5.064448 7.060388 6.480977 4.893496 5.599406 4.684725 2.485613 2.285799 0.000000 2.477686 5.104762 5.473553 6.960083 6.606462 4.220696 2.677266 2.164464 3.433726 1.095298 3.921675 2.189543 3.449076 4.880415 7.380052 7.555679 7.015010 6.812361 5.070263 4.632625 4.667186 4.343153 0.000000 5.839738 6.518606 7.187213 8.561416 7.496581 5.062374 4.735771 3.449735 2.176232 3.922118 1.095431 3.443584 2.178867 7.219071 9.381482 8.944029 7.206286 7.697953 7.047990 4.858638 4.694965 2.491708 5.017093 0.000000 4.901791 7.231632 7.651773 9.174310 8.554613 6.059590 4.687972 3.449890 3.925099 2.174491 3.443447 1.095444 2.180950 7.118687 9.653802 9.781075 8.811199 8.644732 7.339733 6.260079 6.235172 5.019916 2.528839 4.348056 0.000000 6.161598 7.771564 8.323530 9.820704 8.905999 6.366405 5.436187 3.934404 3.440605 3.438893 2.179537 2.182238 1.095808 8.045616 10.479646 10.341807 8.879205 9.001305 8.108275 6.337216 6.237574 4.336290 4.358295 2.508772 2.512576 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,11,12,9,10,4,5,6,8,3,7,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.1/rA:26O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3s4;s2;s1s6;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s2;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1771096 0.3424177 0.3180287 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= 5460 NPrTT= 27807 LenC2= 5002 LenP2D= 16998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.01D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.923224667366 -555.998622773987 -0.075398106620 -556.063369598701 -0.064746824714 -555.644350771770 0.419018826931 -556.120046286576 -0.475695514806 -556.154498824945 -0.034452538369 -556.154796192834 -0.000297367889 -556.154838088117 -0.000041895283 -556.154848058211 -0.000009970094 -556.154711596906 0.000136461305 -556.154711114572 0.000000482334 -556.154711796586 -0.000000682014 -556.154711797767 -0.000000001181 -556.154711809866 -0.000000012099 -556.154711810580 -0.000000000715 -556.154711810634 -0.000000000054 -556.154711810625 0.000000000009 -556.154711811 17 5.533264959450e+02 -2.736386738006e+03 9.058486382246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 2.96D+02 1.11D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 8.17D+01 1.66D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 2.72D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 6.65D-05 1.02D-03. 47 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.31D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.27D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 5.28D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.698 -9.658 121.855 -9.652 -5.584 77.787 281.415 -34.370 262.533 -26.952 -17.763 126.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.900S 2017-10-18T13:06:16.000+02:00 -18.75809 -13.98105 -9.98852 -9.93103 -9.92817 -9.92650 -9.92584 -9.92314 -9.92155 -9.92126 -9.91910 -9.89052 -9.88975 -0.95269 -0.83069 -0.79231 -0.75160 -0.70545 -0.69073 -0.64036 -0.57525 -0.55784 -0.53053 -0.51762 -0.49963 -0.46913 -0.45217 -0.43019 -0.42805 -0.41356 -0.40499 -0.39330 -0.38795 -0.37842 -0.35592 -0.34856 -0.33371 -0.32583 -0.31341 -0.31247 -0.30957 -0.25737 -0.24537 -0.24367 -0.24033 -0.21188 -0.17056 -0.09985 -0.05267 -0.01202 0.07658 0.08173 0.08567 0.09494 0.09960 0.11431 0.11528 0.11892 0.12455 0.12951 0.13920 0.15205 0.15485 0.16889 0.17947 0.18770 0.19781 0.20274 0.21336 0.22515 0.23669 0.24873 0.25563 0.26377 0.27160 0.28215 0.28551 0.29063 0.29946 0.30071 0.31346 0.31632 0.32506 0.33224 0.34511 0.34947 0.36112 0.36208 0.37570 0.38385 0.39068 0.39541 0.40220 0.41264 0.41770 0.42174 0.44099 0.44512 0.45408 0.46901 0.47842 0.48450 0.49977 0.50854 0.56153 0.59413 0.59704 0.61034 0.62924 0.65326 0.66113 0.68167 0.71097 0.75597 0.78778 0.83175 0.85210 0.86899 0.88590 0.89220 0.91543 0.93355 0.94355 0.94773 0.97458 0.98494 1.02364 1.04154 1.08529 1.09804 1.11479 1.13492 1.15129 1.17659 1.20213 1.21722 1.25567 1.27898 1.31530 1.36499 1.45950 1.50277 1.67385 22.28370 22.45728 22.49240 22.53955 22.58182 22.59615 22.62702 22.63402 22.66665 22.67471 22.76100 31.51483 41.54396 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 26 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.228319 -0.299930 -0.155208 -0.507478 -0.488223 -0.521060 0.096232 0.298365 -0.341652 -0.346110 -0.242060 -0.225095 -0.221481 0.262158 0.229489 0.239618 0.235037 0.231388 0.270165 0.250417 0.241481 0.244616 0.277332 0.231776 0.234203 0.234339 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 N C C C C C C C C C C C -0.228319 -0.029765 0.106950 -0.038371 -0.021798 -0.029161 0.096232 0.298365 -0.097036 -0.068778 -0.010284 0.009108 0.012858 0.00000 9.55178024e-01 -7.66158755e-01 -7.91091466e-02 1.73697626e+02 -9.65814399e+00 1.21855021e+02 -9.65168679e+00 -5.58410439e+00 7.77871738e+01 -18.0640 -6.0341 -0.0006 -0.0002 0.0005 7.0486 31.7648 36.0172 59.6574 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 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|A|A|A 31.6420 35.5199 59.6557 77.5300 150.2459 161.3051 216.4739 271.1916 303.8156 398.1618 402.3574 412.4823 441.1899 491.0376 557.9157 613.3845 650.5836 667.7397 696.1708 748.8657 767.7688 780.5193 804.2244 831.6415 858.8664 905.8337 933.1483 949.9729 968.0813 989.6670 991.7522 1010.0701 1027.0833 1030.4359 1032.8038 1061.0518 1084.6909 1108.8587 1118.1759 1166.4919 1172.1280 1174.2423 1189.5775 1217.6496 1227.8636 1252.5430 1305.5899 1323.5309 1363.5892 1387.0644 1421.5392 1424.9076 1435.9569 1447.3688 1468.8460 1480.2540 1571.1673 1598.6990 1612.4273 2958.5591 3031.5486 3041.8744 3097.6523 3108.1140 3128.9199 3138.5940 3149.6858 3158.7029 3169.3044 3201.0594 3218.5773 3451.4319 4.3506 3.4154 3.5756 3.3714 4.9101 4.3347 2.6559 2.8944 5.7773 2.7919 2.3616 3.1228 4.1217 3.3361 2.5186 6.4270 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