Gaussian 09 GINC-KIMIK2103 CBGUSER 000145860 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21964.inp" -scrdir="/scratch/" chk=000145860.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145860 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 0 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 2 3 3 3 4 4 5 6 6 7 7 8 8 8 10 11 11 12 12 13 14 14 15 15 16 5 5 6 13 19 9 13 9 7 9 10 17 10 11 12 18 14 21 15 22 20 16 23 16 24 25 1.2631 1.2632 1.3327 1.3671 1.0124 1.3724 1.3145 1.4017 1.4736 1.3239 1.3541 1.0853 1.4546 1.3949 1.3948 1.0878 1.3949 1.0859 1.3949 1.0874 1.0808 1.3951 1.0861 1.3947 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 9 1 1 2 3 3 7 6 6 10 10 10 11 4 4 5 7 7 8 8 8 14 8 8 15 3 3 4 11 11 16 12 12 16 14 14 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 19 19 13 2 9 9 7 9 9 10 17 17 11 12 12 5 6 6 8 18 18 14 21 21 15 22 22 4 20 20 16 23 23 16 24 24 15 25 25 104.7212 129.4666 125.802 104.7558 121.0797 119.4666 119.4537 116.4368 109.7361 133.8271 125.1889 114.5789 120.1994 119.9943 120.001 120.0047 119.694 108.9859 131.3199 125.2095 119.7584 115.0317 119.9891 122.7007 117.2954 120.0044 121.0671 118.9285 111.8011 122.1048 126.0939 120.0043 120.0421 119.9529 120.0026 120.0105 119.9869 119.9949 119.9971 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 19 6 6 19 19 13 13 9 9 1 1 2 2 3 3 9 9 3 3 7 7 6 6 17 17 11 11 12 12 10 10 12 12 10 10 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 6 13 13 13 13 9 9 13 13 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 7 9 4 20 4 20 5 6 3 20 4 6 4 6 10 17 10 17 4 5 4 5 8 18 8 18 7 18 7 18 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -179.9662 -0.0114 -1.0964 178.8585 -0.0168 179.8473 -178.9411 0.923 -179.9491 -0.0428 0.0365 -179.821 179.8776 -0.0044 -0.1584 179.9596 -28.1534 153.9363 151.9054 -26.0048 0.0343 179.9258 179.9782 -0.1302 179.0672 -1.1534 -3.1317 176.6477 -20.0074 160.204 160.0121 -19.7766 -179.9935 -1.4277 -0.0129 178.5529 -179.9925 -0.0911 0.0269 179.9283 -0.0074 179.6839 -178.6493 1.042 -0.0205 179.9865 -179.924 0.083 0.0138 179.9286 -179.6778 0.237 0.0002 -179.9146 179.9932 0.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5779 LenP2D= 19526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00445 0.01044 0.01910 0.01970 0.02006 0.02077 0.02155 0.02156 0.02156 0.02156 0.02157 0.02159 0.02160 0.02169 0.02186 0.02351 0.02439 0.02657 0.02890 0.05307 0.09795 0.15785 0.15888 0.15999 0.16000 0.16000 0.16004 0.16014 0.16028 0.16085 0.21155 0.21999 0.22004 0.22110 0.23440 0.24040 0.24761 0.24988 0.24999 0.25556 0.27660 0.33996 0.35084 0.35179 0.35205 0.35267 0.35276 0.35305 0.35448 0.35970 0.37035 0.38449 0.42188 0.42664 0.44998 0.45592 0.45762 0.46473 0.46507 0.46561 0.47468 0.49145 0.54585 0.56396 0.59544 0.60283 0.77798 0.78507 RFO step: Lambda=-6.05203141D-08. 1 2 0.00084831 0.00000077 0.00000065 0.00000011 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 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 2.46782 2.43042 2.65123 2.63733 1.92669 2.63252 2.53288 2.73785 2.73136 2.69042 2.59967 2.06448 2.77276 2.69778 2.69496 2.08325 2.65931 2.06948 2.66359 2.07410 2.05436 2.67861 2.07003 2.67234 2.06991 2.06995 1.89926 2.18473 2.19920 1.82654 2.16156 2.04483 2.07680 2.19000 1.78992 2.30327 2.18898 1.97798 2.11623 2.14851 2.07141 2.06326 2.10923 1.96257 2.21138 2.20407 2.08483 1.99428 2.10485 2.09669 2.08164 2.11403 2.08044 2.08871 1.94649 2.15085 2.18584 2.10283 2.08870 2.09166 2.09379 2.09344 2.09595 2.08762 2.09700 2.09857 -3.14092 0.00027 0.00036 3.14155 -0.00022 3.14059 -3.14149 -0.00068 -3.14071 0.00012 0.00006 -3.14074 -3.13759 0.00487 0.00454 -3.13618 -0.00993 3.13260 3.13219 -0.00847 -0.00025 3.14054 3.14091 -0.00150 3.13965 -0.00327 -0.00295 3.13732 -0.00379 3.13907 3.13805 -0.00227 -3.14136 -0.00008 -0.00002 3.14127 3.14142 -0.00048 0.00007 3.14135 -0.00006 3.14152 -3.14134 0.00023 -0.00004 3.14144 -3.14132 0.00016 0.00009 -3.14139 -3.14149 0.00022 -0.00004 3.14144 -3.14152 -0.00005 -0.00004 -0.00005 -0.00007 -0.00005 0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00007 0.00001 -0.00017 0.00000 -0.00025 0.00000 -0.00010 -0.00007 0.00006 -0.00001 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 0.00018 -0.00013 -0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00005 -0.00008 0.00003 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00016 -0.00047 -0.00030 -0.00015 0.00013 0.00032 0.00059 -0.00019 0.00005 0.00006 -0.00022 -0.00069 -0.00097 -0.00081 -0.00108 0.00012 0.00028 -0.00010 0.00006 -0.00013 0.00012 0.00005 0.00031 0.00005 0.00000 -0.00012 -0.00017 -0.00144 -0.00139 -0.00136 -0.00131 -0.00007 -0.00020 -0.00015 -0.00027 0.00008 -0.00001 0.00015 0.00006 0.00006 0.00000 0.00019 0.00012 -0.00007 -0.00002 0.00002 0.00007 0.00002 -0.00002 0.00009 0.00004 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 -0.00002 -0.00007 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00002 -0.00008 -0.00006 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00009 -0.00007 0.00002 0.00005 -0.00007 0.00009 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00010 0.00005 -0.00006 0.00005 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00010 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00030 0.00001 -0.00021 0.00019 0.00028 0.00009 0.00019 -0.00011 -0.00023 0.00002 -0.00007 -0.00109 -0.00095 -0.00130 -0.00117 0.00119 0.00092 0.00147 0.00120 0.00033 0.00021 0.00009 -0.00003 0.00008 0.00031 0.00037 0.00060 0.00003 -0.00019 -0.00001 -0.00023 0.00003 -0.00001 0.00007 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00008 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00009 -0.00006 -0.00018 0.00000 -0.00022 0.00004 -0.00008 -0.00005 -0.00002 -0.00007 0.00004 -0.00007 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00007 0.00007 -0.00009 0.00003 0.00006 -0.00005 0.00003 0.00002 0.00018 -0.00012 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00010 -0.00010 0.00002 0.00002 -0.00003 -0.00004 0.00012 -0.00008 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00009 -0.00014 -0.00046 -0.00051 0.00004 0.00041 0.00041 0.00078 -0.00030 -0.00018 0.00009 -0.00029 -0.00178 -0.00192 -0.00211 -0.00225 0.00131 0.00120 0.00137 0.00126 0.00020 0.00033 0.00015 0.00028 0.00013 0.00031 0.00025 0.00043 -0.00141 -0.00158 -0.00137 -0.00154 -0.00004 -0.00020 -0.00007 -0.00023 0.00008 0.00002 0.00011 0.00005 -0.00002 -0.00005 0.00014 0.00011 -0.00005 -0.00003 0.00000 0.00003 0.00007 0.00002 0.00010 0.00005 -0.00004 0.00002 -0.00006 -0.00001 2.46777 2.43034 2.65117 2.63715 1.92669 2.63230 2.53292 2.73777 2.73131 2.69040 2.59961 2.06452 2.77269 2.69775 2.69493 2.08327 2.65931 2.06948 2.66358 2.07409 2.05435 2.67861 2.07002 2.67232 2.06991 2.06994 1.89927 2.18480 2.19912 1.82661 2.16147 2.04486 2.07686 2.18995 1.78995 2.30329 2.18916 1.97786 2.11617 2.14850 2.07142 2.06326 2.10924 1.96251 2.21144 2.20406 2.08480 1.99432 2.10485 2.09680 2.08154 2.11404 2.08046 2.08868 1.94644 2.15098 2.18576 2.10284 2.08871 2.09164 2.09378 2.09345 2.09595 2.08760 2.09700 2.09859 -3.14101 0.00013 -0.00010 3.14104 -0.00018 3.14100 -3.14108 0.00010 -3.14102 -0.00006 0.00014 -3.14103 -3.13937 0.00295 0.00244 -3.13842 -0.00862 3.13380 3.13356 -0.00721 -0.00005 3.14087 3.14105 -0.00122 3.13978 -0.00296 -0.00270 3.13775 -0.00520 3.13749 3.13668 -0.00382 -3.14140 -0.00028 -0.00009 3.14103 3.14150 -0.00046 0.00017 3.14140 -0.00008 3.14147 -3.14120 0.00035 -0.00009 3.14142 -3.14132 0.00019 0.00016 -3.14137 -3.14139 0.00027 -0.00007 3.14146 -3.14158 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.005379 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263390e-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 2 3 3 3 4 4 5 6 6 7 7 8 8 8 10 11 11 12 12 13 14 14 15 15 16 5 5 6 13 19 9 13 9 7 9 10 17 10 11 12 18 14 21 15 22 20 16 23 16 24 25 1.3059 1.2861 1.403 1.3956 1.0196 1.3931 1.3403 1.4488 1.4454 1.4237 1.3757 1.0925 1.4673 1.4276 1.4261 1.1024 1.4072 1.0951 1.4095 1.0976 1.0871 1.4175 1.0954 1.4141 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 13 9 1 1 2 3 3 7 6 6 10 10 10 11 4 4 5 7 7 8 8 8 14 8 8 15 3 3 4 11 11 16 12 12 16 14 14 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 19 19 13 2 9 9 7 9 9 10 17 17 11 12 12 5 6 6 8 18 18 14 21 21 15 22 22 4 20 20 16 23 23 16 24 24 15 25 25 108.8198 125.1756 126.0046 104.6529 123.8482 117.1601 118.9916 125.4776 102.5546 131.9678 125.4193 113.3297 121.251 123.1004 118.6833 118.2163 120.85 112.4471 126.7029 126.2838 119.4521 114.264 120.5991 120.1316 119.2692 121.1248 119.2007 119.6745 111.5255 123.2349 125.2396 120.4831 119.6739 119.843 119.9651 119.9455 120.0894 119.6116 120.1492 120.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 19 19 6 6 19 19 13 13 9 9 1 1 2 2 3 3 9 9 3 3 7 7 6 6 17 17 11 11 12 12 10 10 12 12 10 10 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 6 13 13 13 13 9 9 13 13 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 7 9 4 20 4 20 5 6 3 20 4 6 4 6 10 17 10 17 4 5 4 5 8 18 8 18 7 18 7 18 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -179.9616 0.0154 0.0205 179.9975 -0.0125 179.9428 -179.9944 -0.0391 -179.9495 0.0071 0.0032 -179.9509 -179.7709 0.2791 0.2604 -179.6897 -0.5691 179.4846 179.4611 -0.4852 -0.0141 179.9395 179.9607 -0.0857 179.8886 -0.1874 -0.1691 179.755 -0.2172 179.8554 179.7972 -0.1303 -179.9866 -0.0045 -0.0009 179.9812 179.9901 -0.0275 0.0038 179.9862 -0.0035 179.9958 -179.9858 0.0135 -0.0023 179.9915 -179.9845 0.0093 0.0051 -179.9882 -179.9942 0.0125 -0.0022 179.9911 -179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199617 0.000000 4.179001 4.436266 0.000000 3.543718 2.704246 2.220792 0.000000 1.263068 1.263201 3.550963 2.398752 0.000000 2.899035 3.574622 1.332662 2.195038 2.483507 0.000000 3.089336 4.514087 2.386643 3.655396 3.269808 1.473591 0.000000 5.143456 6.888757 4.336251 6.048099 5.630337 3.870184 2.494108 0.000000 2.302588 2.302550 2.172587 1.372376 1.401698 1.323862 2.574087 5.041176 0.000000 4.329466 5.776252 2.902873 4.648560 4.545305 2.510923 1.354076 1.454583 3.748955 0.000000 5.099319 7.052240 5.109573 6.600153 5.802423 4.423763 2.961776 1.394936 5.455064 2.467865 0.000000 6.342097 8.037888 5.231427 7.062015 6.800087 4.962261 3.714272 1.394817 6.154785 2.467847 2.416054 0.000000 4.427034 3.980442 1.367119 1.314548 3.458566 2.137978 3.526505 5.663411 2.128482 4.218826 6.386730 6.554893 0.000000 6.270518 8.316731 6.479108 7.989953 7.083628 5.814484 4.347396 2.415980 6.824349 3.746947 1.394950 2.789689 7.771807 0.000000 7.316906 9.167327 6.575673 8.375502 7.921465 6.233984 4.891180 2.416029 7.395595 3.746996 2.789932 1.394912 7.910600 2.416010 0.000000 7.286105 9.290962 7.109558 8.782598 8.044845 6.592092 5.145533 2.789833 7.683837 4.244417 2.416313 2.415934 8.443686 1.395108 1.394732 0.000000 2.575889 4.371913 3.294860 4.141309 3.122577 2.163295 1.085319 2.750704 2.875343 2.118938 2.700587 4.087743 4.279249 4.020498 5.057736 5.030821 0.000000 5.030083 6.182873 2.667706 4.643066 5.025660 2.755568 2.116380 2.153639 4.017724 1.087811 3.390493 2.648379 3.966581 4.552856 4.030839 4.806779 3.081165 0.000000 5.023331 5.441053 1.012413 3.187249 4.511737 2.125124 2.686709 4.083189 3.159609 2.741608 4.984270 4.816719 2.124462 6.288351 6.156479 6.787791 3.692028 2.238799 0.000000 5.486214 4.832540 2.146544 2.137770 4.463465 3.171535 4.486579 6.448098 3.183640 5.014038 7.249932 7.230173 1.080780 8.616549 8.599968 9.216571 5.297285 4.587838 2.535564 0.000000 4.460209 6.417543 4.911183 6.167521 5.201654 4.085440 2.715417 2.182145 4.976598 2.730902 1.085908 3.417376 6.091847 2.124707 3.874797 3.381264 2.146318 3.765477 4.939585 7.006984 0.000000 6.708978 8.206473 5.108374 6.994592 7.012680 5.045763 4.021158 2.166412 6.241238 2.703281 3.408567 1.087400 6.375296 3.876953 2.143746 3.394014 4.613766 2.445960 4.607435 6.942837 4.332668 0.000000 6.573760 8.671482 7.202801 8.573557 7.480238 6.450290 5.010712 3.400564 7.361178 4.620457 2.154673 3.875817 8.450206 1.086138 3.399945 2.153866 4.491827 5.502588 7.078873 9.327914 2.436871 4.963066 0.000000 8.274381 10.079912 7.356559 9.203770 8.847628 7.112179 5.833675 3.400254 8.283273 4.620020 3.875969 2.154219 8.675806 3.400146 1.086037 2.153807 6.075307 4.723116 6.869965 9.300545 4.960744 2.464122 4.296642 0.000000 8.226149 10.279455 8.192102 9.855538 9.043617 7.664939 6.210614 3.875861 8.737479 5.330445 3.400431 3.400162 9.527453 2.154247 2.154023 1.086029 6.035461 5.873896 7.856584 10.297289 4.270670 4.287934 2.480373 2.480680 0.000000 1.2755447 0.2361646 0.2065585 -9.98462 -9.98372 -9.98068 -9.93541 -9.93311 -9.93149 -9.92009 -9.91848 -9.91784 -9.91747 -9.91713 -1.12776 -1.01258 -0.95485 -0.86469 -0.80990 -0.77966 -0.74536 -0.70409 -0.69773 -0.67368 -0.60946 -0.59899 -0.56967 -0.54648 -0.54407 -0.51268 -0.48874 -0.48302 -0.47601 -0.44904 -0.43866 -0.43752 -0.42627 -0.41536 -0.40907 -0.39687 -0.39136 -0.35939 -0.35367 -0.32154 -0.31883 -0.30746 -0.29134 -0.26287 -0.25313 -0.24928 -0.24830 -0.24581 -0.21931 -0.21519 -0.12325 -0.08313 -0.05168 -0.03553 -0.00798 0.01717 0.04618 0.08021 0.08327 0.09375 0.10289 0.11810 0.12312 0.12962 0.12993 0.13976 0.14666 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78220 -18.78049 -14.20597 -14.09101 -14.01846 -9.98462 -9.98372 -9.98068 -9.93541 -9.93311 -9.93149 -9.92009 -9.91848 -9.91784 -9.91747 -9.91713 -1.12776 -1.01258 -0.95485 -0.86469 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5.541083 1.019562 3.236620 4.587594 2.157757 2.849991 4.295228 3.198593 2.891557 5.425911 4.861135 2.158744 6.713350 6.270614 7.080217 3.898846 2.251194 0.000000 5.573144 4.937951 2.189212 2.158668 4.554369 3.313401 4.657273 6.699264 3.221892 5.235354 7.635622 7.420712 1.087121 9.004575 8.827118 9.542064 5.441492 4.805200 2.592164 0.000000 3.887032 6.119865 5.306415 6.308865 4.916195 4.157504 2.779807 2.192479 4.981142 2.792911 1.095122 3.447856 6.428227 2.164847 3.925161 3.438518 2.151080 3.869600 5.486105 7.433563 0.000000 6.936932 8.572140 5.084520 7.202036 7.310929 5.032812 4.061709 2.183052 6.448946 2.686069 3.444162 1.097565 6.467313 3.916128 2.173280 3.437769 4.726952 2.338348 4.426139 7.017877 4.358353 0.000000 6.236243 8.513172 7.596826 8.779041 7.353705 6.568151 5.139329 3.452115 7.463715 4.711195 2.169460 3.913976 8.810699 1.095413 3.439948 2.180469 4.633146 5.602937 7.595252 9.771370 2.484966 5.011541 0.000000 8.485741 10.424352 7.458672 9.453850 9.138279 7.166831 5.942823 3.458795 8.524734 4.662812 3.925480 2.174369 8.853882 3.442086 1.095352 2.180079 6.267729 4.696025 6.885885 9.474720 5.020511 2.499662 4.347735 0.000000 8.215938 10.408013 8.469192 10.107909 9.163220 7.772265 6.354285 3.948362 8.937994 5.414778 3.443198 3.438822 9.822931 2.183726 2.181699 1.095369 6.239494 5.926227 8.162486 10.635192 4.338948 4.343556 2.512718 2.514934 0.000000 1.2340654 0.2316348 0.1950307 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= 176 176 176 176 176 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 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= 5739 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.80D-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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.859508797227 -737.811022250026 0.048486547201 -738.062506432042 -0.251484182016 -737.357290477624 0.705215954418 -738.119577879868 -0.762287402243 -738.198783603728 -0.079205723860 -738.204123495118 -0.005339891390 -738.204618297141 -0.000494802023 -738.204689299046 -0.000071001905 -738.204700671588 -0.000011372542 -738.204708067055 -0.000007395467 -738.204704385350 0.000003681705 -738.204708330333 -0.000003944983 -738.204708363345 -0.000000033011 -738.204708435156 -0.000000071811 -738.204708439634 -0.000000004478 -738.204708439739 -0.000000000105 -738.204708439748 -0.000000000009 -738.204708439767 -0.000000000019 -738.204708440 19 7.361964672075e+02 -3.674686375828e+03 1.224034522480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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. -2.52124494e+00 2.48795526e+00 -5.42136073e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.045861956 -0.023901366 -0.001020600 0.036310236 0.000043657 0.003141870 0.017570404 0.043325425 -0.002727941 0.037202850 0.002094104 0.002685857 0.012256345 -0.010177870 0.002616851 -0.143503974 -0.028366183 -0.006843487 0.021081330 -0.015725239 -0.000593562 0.021176956 0.003481386 -0.001713206 0.058756751 -0.008761891 0.003376428 -0.000346169 0.007963580 -0.000287306 -0.008239824 -0.016562657 -0.011236551 -0.009157026 0.010130730 0.006975333 0.024047373 0.038183589 -0.002629382 0.000954313 -0.008024754 -0.005900849 -0.006488244 0.006290813 0.006911371 -0.014044687 -0.004152469 0.000339935 -0.000565389 -0.006785651 0.001568362 0.001902705 0.007895863 0.006682099 -0.006848700 -0.000955933 -0.001694847 0.004864603 0.003021068 -0.000278048 0.007217191 0.000258271 -0.001790115 0.003888460 0.004605383 0.003010129 -0.001375440 -0.004869864 -0.003787659 -0.004499308 0.002932443 0.003511451 -0.006298799 -0.001942436 -0.000316135 0.143503974 0.022425427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.238086482162 -738.238115739216 -0.000029257054 -738.238115757902 -0.000000018686 -738.238115489102 0.000000268800 -738.238115948403 -0.000000459301 -738.238116045733 -0.000000097330 -738.238116046260 -0.000000000528 -738.238116046275 -0.000000000014 -738.238116046292 -0.000000000017 -738.238116046 9 7.348507828361e+02 -3.635623446783e+03 1.205429328642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 2818572288 MDV= 2691549799 LenX= 2691549799 LenY= 2691517674 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787737 -18.784189 -14.202071 -14.092921 -14.026288 -9.993533 -9.993473 -9.990007 -9.943720 -9.940569 -9.936690 -9.927657 -9.926263 -9.925544 -9.925022 -9.924637 -1.096108 -0.977785 -0.938527 -0.848046 -0.800967 -0.767517 -0.736300 -0.696923 -0.693353 -0.659823 -0.605991 -0.594379 -0.567036 -0.542739 -0.531861 -0.502947 -0.481016 -0.466925 -0.463916 -0.450497 -0.438967 -0.431156 -0.417314 -0.416817 -0.406550 -0.392564 -0.391104 -0.357170 -0.354855 -0.327319 -0.316540 -0.311055 -0.285950 -0.261424 -0.253153 -0.252821 -0.245988 -0.244439 -0.224073 -0.210023 -0.133282 -0.091551 -0.056093 -0.042711 -0.010258 0.009850 0.036575 0.070530 0.075320 0.081759 0.089829 0.106132 0.115801 0.117616 0.122700 0.126601 0.129574 0.147709 0.162143 0.174727 0.191038 0.203007 0.208135 0.214801 0.223805 0.234691 0.241425 0.255230 0.255424 0.258203 0.274733 0.279353 0.280991 0.294178 0.294519 0.306549 0.316351 0.326104 0.335683 0.337292 0.353843 0.354285 0.355237 0.358237 0.368937 0.388020 0.389072 0.395720 0.401284 0.417125 0.419152 0.431189 0.438061 0.451307 0.455663 0.474888 0.481121 0.507780 0.518475 0.524288 0.546416 0.547453 0.553471 0.556226 0.581805 0.601176 0.607515 0.610516 0.632002 0.641732 0.647855 0.682589 0.688377 0.712116 0.721809 0.748449 0.748900 0.793564 0.800321 0.809893 0.848712 0.866127 0.890193 0.900617 0.923453 0.928023 0.966699 1.001820 1.015760 1.032789 1.043232 1.096276 1.106160 1.126546 1.158229 1.188297 1.232381 1.274004 1.318580 1.345035 1.359543 1.435914 1.451516 1.497736 1.569597 1.754195 22.255991 22.406992 22.445646 22.505111 22.534895 22.576040 22.618154 22.661299 22.690284 22.739862 22.765239 31.336393 31.422759 31.511018 41.463669 41.561706 29.116808 29.117193 22.047144 22.044383 22.046592 15.955311 15.955358 15.953051 15.954429 15.954883 15.953424 15.954700 15.955915 15.955813 15.954549 15.955617 2.481695 1.811461 2.807719 2.105261 1.499782 1.741290 1.786296 1.745275 1.707961 1.796688 1.648456 1.600565 1.422338 1.505017 2.012209 1.568375 1.188091 2.145507 1.570227 1.587492 1.601977 1.641170 1.790412 1.394157 1.592292 1.448737 1.272542 1.324202 0.943652 1.440230 1.371237 1.158081 1.609955 1.356402 1.961926 2.378200 1.136034 2.412272 2.587661 1.397376 2.174252 1.892255 1.379094 1.723618 1.869996 1.406744 1.876261 2.317406 1.322469 1.410753 1.640237 2.123145 1.641146 1.454526 1.537678 1.378116 1.792735 1.439622 1.759458 1.471107 1.339553 2.040306 1.474209 1.259339 1.714320 1.289314 1.660744 1.304475 1.614322 2.151342 1.673227 1.715071 1.313189 1.513876 1.590818 1.506662 1.332595 1.730228 2.356004 1.391307 1.891072 1.472338 1.807652 1.561329 1.683878 1.508813 2.153352 2.082626 1.991178 2.615463 2.446724 1.586748 2.684814 2.635264 1.571874 1.535977 2.052285 2.541485 2.091343 2.599274 2.184453 2.007759 2.304511 2.594837 2.613905 2.623674 2.050081 2.451294 2.347938 2.429925 1.986739 2.366479 2.637442 2.763241 2.503802 2.573704 2.321355 2.428019 2.455151 2.629377 2.449051 2.639645 2.908135 2.718035 2.727604 2.857936 2.960380 2.762425 2.981696 2.958527 2.929979 2.875114 2.834353 2.638407 2.705016 2.653458 2.841674 2.696735 3.520969 3.645080 3.215008 2.930067 4.034837 2.955919 4.901103 5.320715 57.410633 57.409526 57.399645 57.407883 57.405521 57.401280 57.397164 57.395954 57.394867 57.392237 57.382645 80.067726 80.073174 80.069723 105.851591 105.838730 7.348507828361D+02 PT1841.800S 2017-07-21T11:14:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C H H H H H H H H H -0.217312 -0.174618 -0.352445 0.007277 0.063016 0.312821 -0.313756 0.486346 -0.001900 -0.302574 -0.388050 -0.405849 -0.271993 -0.252122 -0.240132 -0.236896 0.272326 0.208584 0.339239 0.271799 0.241882 0.239852 0.238051 0.236811 0.239642 0.00000 -9.99353 -9.99347 -9.99001 -9.94372 -9.94057 -9.93669 -9.92766 -9.92626 -9.92554 -9.92502 -9.92464 -1.09611 -0.97778 -0.93853 -0.84805 -0.80097 -0.76752 -0.73630 -0.69692 -0.69335 -0.65982 -0.60599 -0.59438 -0.56704 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168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13275 0.85887 0.98696 0.93224 1.03928 1.17759 1.07347 0.27948 0.36961 0.39558 1.13278 0.85879 0.99483 0.93044 0.91960 1.31709 1.04233 0.20105 0.41604 0.36346 1.15919 0.83107 0.83488 0.73712 0.99593 0.99654 1.11976 0.14930 0.16001 0.43799 1.15986 0.83022 0.89846 0.74925 1.12737 0.90580 0.86484 0.24519 -0.04825 0.26778 1.15964 0.83053 0.89401 0.62762 0.94814 0.99378 0.97735 0.03231 0.16945 0.30126 1.17437 0.81397 0.76401 0.33938 0.95467 0.79456 0.82600 -0.09947 -0.10769 0.19238 1.17431 0.81397 0.74924 0.53855 0.88969 0.96496 0.78122 0.00094 0.15897 0.21669 1.17438 0.81394 0.75811 0.41855 0.90702 0.91255 0.77969 -0.13405 -0.29137 0.18183 1.17423 0.81406 0.75608 0.40737 0.88299 0.80869 0.90299 0.11018 -0.04526 0.22218 1.17441 0.81393 0.75493 0.53769 0.92410 0.91634 0.75738 -0.00222 0.14276 0.25315 1.17438 0.81401 0.75247 0.56842 0.93768 0.91229 0.75977 0.12167 0.10651 0.22777 1.17440 0.81403 0.75382 0.55274 0.92121 0.92268 0.76171 0.06361 0.18036 0.24897 1.17438 0.81425 0.77801 0.43089 0.79730 0.94863 0.82854 0.10332 0.13449 0.20784 1.17442 0.81410 0.75567 0.53228 0.91355 0.93398 0.75623 -0.02688 0.14681 0.23567 1.17441 0.81413 0.75486 0.53230 0.92958 0.91692 0.75980 0.07992 0.04114 0.23285 1.17443 0.81415 0.75794 0.53415 0.93949 0.90560 0.75040 0.13111 0.00031 0.22657 0.50560 0.20448 0.51885 0.29443 0.48910 0.18611 0.50901 0.22085 0.51609 0.24428 0.51613 0.25906 0.51507 0.25063 0.51556 0.25228 0.51504 0.24941 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 N N N C C C C C C C C C C C H H H H H H H H H -0.245827 -0.176434 -0.421786 -0.000502 0.065924 0.347817 -0.288533 0.479350 -0.033492 -0.272477 -0.374956 -0.393533 -0.217659 -0.235832 -0.235920 -0.234144 0.289925 0.186722 0.324785 0.270132 0.239637 0.224803 0.234293 0.232152 0.235554 0.00000 -2.51988566e+00 2.49993337e+00 6.21403145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4049 6.3542 1.5794 9.1593 -105.7799 -80.7615 -96.3959 16.7201 4.4896 1.9763 -11.4675 13.5510 -2.0834 16.7201 4.4896 1.9763 -203.1345 52.9498 26.1228 -10.9313 42.0716 31.0539 18.5974 -2.7455 22.6816 -11.3151 -5768.6165 -950.3870 -157.1265 157.9604 170.0036 112.7671 -82.2402 104.0242 -101.2796 -1032.0392 -1032.7615 -211.4756 -14.3534 73.5075 -23.1673 0 -738.238116 7.402E-9 2.702E-5 -8.5258178,10.0748009,-1.5489831,12.4309602,3.3379317,1.4693537 C01 [X(C11H9N3O2)] -2.5198857 2.4999334 0.6214031 @ 0.000043687 0.000019784 -0.000007018 -0.000052589 0.000009499 -0.000019645 -0.000000395 -0.000085804 0.000044316 -0.000040972 -0.000050679 -0.000001546 0.000017457 -0.000001175 0.000034828 0.000105473 0.000038426 -0.000008201 -0.000034280 0.000058783 0.000041554 -0.000020134 -0.000009109 0.000007361 -0.000013486 0.000026321 -0.000020719 0.000019608 -0.000038055 -0.000004952 0.000026162 0.000035726 -0.000000237 0.000020791 -0.000016139 0.000003787 -0.000068546 0.000032250 -0.000011257 0.000000611 -0.000006445 -0.000004919 -0.000003098 -0.000005464 0.000000214 -0.000004740 0.000002811 0.000000186 0.000002887 -0.000008342 -0.000010999 -0.000000440 0.000011285 -0.000022821 0.000003929 0.000015877 -0.000026369 0.000008072 -0.000010907 0.000018133 -0.000008543 -0.000010353 -0.000007180 -0.000005861 -0.000001943 0.000002349 0.000000980 0.000000361 -0.000005364 0.000001261 -0.000003247 0.000001147 0.000002169 -0.000003462 -0.000002649 206.13659999999993 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000145860 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9411.inp" -scrdir="/scratch/" chk=000145860-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 000145860 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 0 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| 0.000099 0.000034 0.043523 0.013842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.028542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.1052221045 178 420 178 56 56 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 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287037 0.000000 4.218122 4.531204 0.000000 3.629492 2.787430 2.262070 0.000000 1.305911 1.286124 3.624606 2.471760 0.000000 2.895907 3.698771 1.402971 2.341401 2.567405 0.000000 2.961913 4.531446 2.532047 3.757518 3.257310 1.445374 0.000000 5.056575 6.967692 4.524043 6.221991 5.681666 3.881932 2.536629 0.000000 2.351972 2.357840 2.205365 1.393068 1.448806 1.423708 2.620723 5.155620 0.000000 4.288162 5.897735 3.057019 4.822626 4.629256 2.507265 1.375688 1.467280 3.867422 0.000000 4.812938 6.970354 5.451561 6.794887 5.720535 4.507540 3.062257 1.427604 5.553482 2.545354 0.000000 6.464721 8.303621 5.340851 7.285584 7.019871 4.992499 3.790280 1.426111 6.354005 2.489051 2.448881 0.000000 4.506640 4.084906 1.395616 1.340341 3.546887 2.275819 3.672513 5.874775 2.163750 4.410267 6.704554 6.734949 0.000000 6.051108 8.270492 6.815868 8.201832 7.046072 5.912319 4.466996 2.462448 6.951879 3.824935 1.407243 2.818563 8.093844 0.000000 7.435548 9.424318 6.732136 8.616373 8.139487 6.294140 4.998963 2.469531 7.610259 3.793771 2.830131 1.409509 8.123081 2.447423 0.000000 7.263829 9.414852 7.374285 9.024839 8.155914 6.686547 5.276432 2.852998 7.872997 4.319460 2.452201 2.444922 8.727627 1.417458 1.414140 0.000000 2.240310 4.214376 3.442688 4.163312 2.942457 2.129146 1.092474 2.821758 2.830623 2.155318 2.799937 4.224771 4.391184 4.167313 5.236181 5.217789 0.000000 5.094373 6.418951 2.766950 4.865617 5.206421 2.764020 2.144576 2.167406 4.187108 1.102409 3.483361 2.616393 4.160264 4.629847 4.024683 4.852792 3.124034 0.000000 5.053466 5.541083 1.019562 3.236620 4.587594 2.157757 2.849991 4.295228 3.198593 2.891556 5.425911 4.861135 2.158744 6.713349 6.270614 7.080217 3.898845 2.251194 0.000000 5.573144 4.937950 2.189212 2.158667 4.554368 3.313400 4.657273 6.699264 3.221892 5.235354 7.635622 7.420712 1.087120 9.004574 8.827118 9.542064 5.441492 4.805200 2.592165 0.000000 3.887032 6.119865 5.306416 6.308865 4.916195 4.157504 2.779808 2.192479 4.981142 2.792911 1.095122 3.447857 6.428228 2.164847 3.925161 3.438517 2.151081 3.869600 5.486105 7.433563 0.000000 6.936932 8.572140 5.084520 7.202035 7.310929 5.032812 4.061708 2.183052 6.448946 2.686069 3.444163 1.097565 6.467312 3.916128 2.173280 3.437769 4.726952 2.338348 4.426139 7.017877 4.358353 0.000000 6.236243 8.513172 7.596826 8.779041 7.353704 6.568151 5.139328 3.452114 7.463715 4.711195 2.169459 3.913976 8.810699 1.095412 3.439948 2.180468 4.633146 5.602937 7.595251 9.771369 2.484965 5.011540 0.000000 8.485741 10.424352 7.458672 9.453850 9.138279 7.166831 5.942823 3.458796 8.524735 4.662812 3.925480 2.174368 8.853883 3.442086 1.095352 2.180080 6.267730 4.696026 6.885885 9.474720 5.020511 2.499662 4.347735 0.000000 8.215937 10.408013 8.469191 10.107909 9.163220 7.772266 6.354284 3.948363 8.937994 5.414779 3.443197 3.438822 9.822931 2.183726 2.181700 1.095368 6.239494 5.926227 8.162486 10.635192 4.338948 4.343556 2.512718 2.514934 0.000000 C11H9N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:16,14,15,11,12,10,7,13,8,6,9,3,4,5,1,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:25O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;s3;s6;;s4s5s6;s7s8;s8;s8;s3s4;s11;s12;s14s15;s7;s10;s3;s13;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2340652 0.2316349 0.1950307 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= 5739 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.80D-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= 173 174 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.887538874365 -737.753827651566 0.133711222799 -738.167228019114 -0.413400367548 -738.009014857460 0.158213161654 -738.179726154491 -0.170711297030 -738.236072345186 -0.056346190696 -738.237568854068 -0.001496508882 -738.238080629618 -0.000511775550 -738.238147528751 -0.000066899133 -738.238153568689 -0.000006039937 -738.238144683914 0.000008884775 -738.238144331668 0.000000352245 -738.238144717849 -0.000000386181 -738.238144798928 -0.000000081079 -738.238144880678 -0.000000081749 -738.238144885429 -0.000000004751 -738.238144885836 -0.000000000408 -738.238144885863 -0.000000000027 -738.238144885879 -0.000000000016 -738.238144886 19 7.348506248937e+02 -3.635623069726e+03 1.205429077842e+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= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 8.76D-15 1.28D-09 XBig12= 1.89D+03 3.67D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.14D+03 9.55D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 2.47D+00 1.44D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 2.36D-03 4.15D-03. 66 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 6.05D-07 8.31D-05. 15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 4.66D-11 6.56D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 4.52D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.183 -0.802 162.192 0.060 -0.265 56.219 820.220 -42.164 360.738 -0.071 -0.791 82.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.200S 2017-07-21T11:21:25.000+02:00 -18.78773 -18.78419 -14.20207 -14.09292 -14.02630 -9.99353 -9.99348 -9.99001 -9.94372 -9.94058 -9.93669 -9.92766 -9.92627 -9.92555 -9.92503 -9.92464 -1.09611 -0.97779 -0.93853 -0.84805 -0.80097 -0.76752 -0.73630 -0.69692 -0.69336 -0.65982 -0.60599 -0.59438 -0.56704 -0.54274 -0.53186 -0.50295 -0.48102 -0.46693 -0.46392 -0.45050 -0.43897 -0.43116 -0.41732 -0.41682 -0.40655 -0.39257 -0.39111 -0.35717 -0.35486 -0.32732 -0.31654 -0.31106 -0.28595 -0.26142 -0.25316 -0.25282 -0.24599 -0.24444 -0.22407 -0.21002 -0.13328 -0.09155 -0.05610 -0.04271 -0.01026 0.00985 0.03657 0.07053 0.07531 0.08175 0.08982 0.10613 0.11580 0.11761 0.12269 0.12660 0.12958 0.14770 0.16214 0.17473 0.19105 0.20300 0.20813 0.21480 0.22380 0.23469 0.24141 0.25518 0.25542 0.25821 0.27473 0.27935 0.28094 0.29416 0.29450 0.30652 0.31634 0.32609 0.33569 0.33729 0.35380 0.35426 0.35520 0.35822 0.36893 0.38802 0.38905 0.39567 0.40129 0.41712 0.41914 0.43116 0.43806 0.45130 0.45564 0.47487 0.48111 0.50779 0.51846 0.52428 0.54643 0.54740 0.55348 0.55622 0.58178 0.60118 0.60751 0.61051 0.63204 0.64174 0.64794 0.68258 0.68838 0.71214 0.72183 0.74845 0.74888 0.79355 0.80032 0.80990 0.84874 0.86612 0.89019 0.90059 0.92344 0.92800 0.96663 1.00188 1.01577 1.03282 1.04325 1.09622 1.10616 1.12651 1.15821 1.18830 1.23238 1.27397 1.31860 1.34502 1.35951 1.43590 1.45148 1.49772 1.56958 1.75418 22.25599 22.40699 22.44564 22.50511 22.53489 22.57604 22.61815 22.66130 22.69028 22.73986 22.76524 31.33640 31.42276 31.51101 41.46367 41.56171 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 N N N C C C C C C C C C C C H H H H H H H H H -0.245832 -0.176446 -0.421778 -0.000469 0.065910 0.347779 -0.288553 0.479331 -0.033485 -0.272461 -0.374998 -0.393487 -0.217653 -0.235875 -0.235893 -0.234143 0.289916 0.186703 0.324795 0.270119 0.239661 0.224825 0.234326 0.232152 0.235556 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 N N N C C C C C C C C C C C -0.245832 -0.176446 -0.096983 -0.000469 0.065910 0.347779 0.001363 0.479331 -0.033485 -0.085758 -0.135337 -0.168661 0.052466 -0.001549 -0.003741 0.001412 0.00000 2.52740522e+00 -2.56855802e+00 -1.19861486e-02 3.46183424e+02 -8.01596931e-01 1.62192044e+02 6.04704454e-02 -2.64784000e-01 5.62193946e+01 -3.8779 -0.0006 0.0007 0.0009 4.4692 8.9745 27.8205 46.8642 59.7574 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 27.6204 46.8632 59.7450 70.5984 131.7048 185.6680 187.1732 206.7234 251.6593 291.7606 335.0663 402.0291 411.3885 455.0630 498.4228 541.8065 600.1279 615.5732 624.9109 646.9073 676.0137 693.3826 731.4337 733.3275 771.5805 786.0512 801.8518 845.1540 859.2744 882.0124 901.0823 929.5308 980.6802 985.2990 987.1962 1003.0314 1024.7160 1052.2619 1086.1540 1109.0747 1172.8981 1175.6523 1193.4382 1224.9670 1260.4903 1267.0423 1275.6095 1298.7672 1331.9770 1346.5737 1360.7035 1372.6169 1389.0881 1438.6359 1454.3374 1481.5921 1532.7699 1580.7514 1606.9338 1637.7592 3062.2851 3117.6100 3132.7147 3143.3900 3154.5041 3169.4663 3176.3848 3245.9278 3581.4599 4.2122 10.6201 6.5426 5.7607 3.8699 6.3662 5.2590 6.2854 2.4153 8.8674 4.6327 2.7724 8.5837 6.0427 3.0229 6.7516 7.3366 6.4563 5.8083 2.4238 1.6073 1.7299 9.6393 6.2348 1.8777 7.0888 1.4590 1.2960 4.1107 1.7910 7.5568 1.5613 1.3940 1.1432 6.0803 1.2993 2.2545 2.6453 1.6344 2.3569 4.3658 1.1052 1.1296 2.0078 2.2257 3.6444 2.0545 1.7971 1.9596 1.6627 5.6563 4.8756 6.0919 2.5523 3.4379 2.2724 4.6713 5.5463 5.6772 5.4419 1.0892 1.0880 1.0862 1.0912 1.0962 1.1014 1.0896 1.0995 1.0817 0.0019 0.0137 0.0138 0.0169 0.0396 0.1293 0.1086 0.1583 0.0901 0.4447 0.3064 0.2640 0.8559 0.7373 0.4425 1.1677 1.5568 1.4414 1.3364 0.5976 0.4328 0.4900 3.0384 1.9755 0.6586 2.5806 0.5527 0.5454 1.7883 0.8209 3.6151 0.7948 0.7899 0.6539 3.4913 0.7702 1.3948 1.7258 1.1361 1.7081 3.5386 0.9000 0.9479 1.7751 2.0835 3.4472 1.9696 1.7860 2.0484 1.7764 6.1704 5.4123 6.9256 3.1123 4.2842 2.9389 6.4661 8.1654 8.6373 8.6000 6.0179 6.2306 6.2803 6.3525 6.4270 6.5190 6.4769 6.8251 8.1748 2.0282 0.0488 4.1403 0.0014 3.2848 0.6075 2.5100 2.2360 0.0539 0.5588 0.0003 0.0056 0.7027 0.2868 7.5437 1.9675 19.8425 0.7764 27.1698 20.0175 75.4622 48.0608 23.2999 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