Gaussian 09 GINC-KIMIK2032 CBGUSER 000183896 EM64L-G09RevD.01 14-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 178.12319999999994 1 1 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24648.inp" -scrdir="/scratch/" chk=000183896.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 000183896 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 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 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 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 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 R28 R29 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 14 14 14 12 14 13 25 5 8 11 5 6 15 16 17 18 7 9 8 10 19 13 20 12 21 22 23 24 13 26 27 28 1.3638 1.4554 1.3564 1.0027 1.4967 1.3245 1.4773 1.5317 1.5009 1.116 1.1175 1.1215 1.1168 1.4121 1.3983 1.4441 1.4162 1.1088 1.3987 1.0908 1.3916 1.0939 1.1075 1.1106 1.1103 1.4383 1.0998 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A46 A47 A48 A49 A50 12 13 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 7 6 6 8 3 3 7 6 6 13 7 7 12 3 3 3 22 22 23 1 1 10 2 2 9 1 1 1 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 25 8 11 11 6 15 16 15 16 16 4 17 18 17 18 18 7 9 9 8 10 10 7 19 19 13 20 20 12 21 21 22 23 24 23 24 24 10 13 13 9 12 12 26 27 28 27 28 28 118.7197 112.7001 121.4818 116.4123 122.0991 113.0564 108.5606 110.938 111.1138 108.537 104.2903 112.131 107.6772 109.747 110.3937 110.0645 106.653 118.8449 121.1376 119.9607 119.8082 120.3172 119.8691 121.6179 120.153 118.2291 119.8497 120.2711 119.8792 120.2493 121.1417 118.6079 112.8572 110.9945 111.0597 107.1261 106.8933 107.6454 113.6476 127.4814 118.871 122.6713 116.58 120.7487 101.0345 110.2806 110.2898 111.4581 111.4803 111.8096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 12 12 12 25 25 8 8 8 11 11 11 5 5 11 11 5 5 5 8 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 9 9 4 4 7 7 6 6 10 10 6 6 8 8 6 6 20 20 7 7 21 21 1 1 10 10 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 13 13 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 10 13 26 27 28 9 12 4 17 18 4 17 18 7 19 7 19 22 23 24 22 23 24 3 17 18 3 17 18 3 17 18 7 9 7 9 7 9 8 10 8 10 13 20 13 20 3 19 3 19 12 21 12 21 2 12 2 12 1 13 1 13 2 9 2 9 179.4734 -0.5186 -179.876 62.1284 -61.8511 -0.1031 179.8 29.6675 -91.9629 152.3169 -151.267 87.1025 -28.6176 -2.3178 177.699 178.6702 -1.3129 -171.9743 67.7568 -51.9583 7.0849 -113.1841 127.1009 -41.2053 78.8556 -163.6746 -164.9773 -44.9165 72.5533 80.9898 -158.9493 -41.4796 28.8577 -153.8844 151.2148 -31.5273 -94.671 82.5869 -1.7627 177.388 -179.0537 0.097 -177.7464 2.2357 -0.5187 179.4633 -13.0196 166.9639 167.8258 -12.1907 0.4158 -179.9632 179.5661 -0.8129 -179.6614 0.4394 0.3565 -179.5427 179.516 -0.4913 -0.1145 179.8782 0.1549 -179.94 -179.8368 0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5844 LenP2D= 19876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00379 0.00951 0.01083 0.01178 0.01485 0.01754 0.01842 0.01853 0.01955 0.01983 0.02042 0.02062 0.02145 0.02179 0.02264 0.02489 0.03778 0.04375 0.05471 0.06273 0.07325 0.07445 0.08979 0.09205 0.09597 0.10006 0.10765 0.11829 0.15487 0.15987 0.15993 0.16000 0.16000 0.16014 0.16027 0.16044 0.16123 0.17161 0.20391 0.21900 0.23163 0.23601 0.24244 0.24361 0.24892 0.25061 0.26045 0.28355 0.30739 0.31425 0.31641 0.31739 0.31932 0.32172 0.32487 0.32537 0.32726 0.32850 0.33707 0.34149 0.34296 0.34348 0.34503 0.34694 0.36005 0.36807 0.38786 0.40566 0.41340 0.43654 0.44013 0.45932 0.47215 0.49200 0.52143 0.53833 0.59218 RFO step: Lambda=-5.03939584D-08. 1 2 3 0.00162135 0.00000283 0.00000000 0.00000182 0.00000010 0.00000010 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 R28 R29 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 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.60567 2.80726 2.61887 1.87240 2.83622 2.52430 2.79826 2.90942 2.87244 2.08552 2.09553 2.09437 2.08283 2.71129 2.64057 2.71155 2.68905 2.07126 2.69159 2.07478 2.66269 2.06901 2.07994 2.08542 2.08656 2.72316 2.07683 2.08024 2.08061 2.16630 1.96920 2.08927 2.04350 2.14587 1.94322 1.89179 1.91488 1.94553 1.90586 1.86065 1.94919 1.86629 1.88285 1.93844 1.93682 1.88726 2.05842 2.15934 2.06158 2.08122 2.10437 2.09734 2.14715 2.04125 2.09471 2.12089 2.09157 2.07071 2.12326 2.11579 2.04399 1.92530 1.91827 1.91352 1.90444 1.90330 1.89870 2.00068 2.23444 2.04807 2.11988 2.05544 2.10786 1.80510 1.93510 1.93450 1.93093 1.93040 1.92500 3.12534 -0.01647 -3.13580 1.07735 -1.06666 0.00220 3.13843 0.60803 -1.51586 2.74091 -2.63285 1.52644 -0.49997 -0.08649 3.04249 -3.12272 0.00626 -3.02560 1.15689 -0.92933 0.01322 -2.08748 2.10948 -0.82417 1.25751 -2.92575 -2.97016 -0.88848 1.21144 1.28764 -2.91387 -0.81395 0.58593 -2.65164 2.70081 -0.53676 -1.53114 1.51448 -0.08009 3.03694 -3.13119 -0.01415 -3.05418 0.08186 -0.00873 3.12731 -0.20052 2.95406 2.96553 -0.16308 0.02631 -3.13434 -3.14007 -0.01753 -3.12679 0.02033 0.02029 -3.11578 3.12685 -0.01455 0.00357 -3.13783 -0.00283 3.13344 3.13854 -0.00838 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 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 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00005 -0.00005 -0.00012 0.00000 -0.00006 0.00002 -0.00003 0.00004 -0.00007 -0.00003 0.00002 -0.00003 0.00007 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00008 0.00008 0.00001 -0.00007 -0.00001 0.00015 -0.00016 0.00015 -0.00018 0.00010 -0.00006 0.00017 -0.00004 -0.00002 0.00006 -0.00003 -0.00016 0.00018 -0.00017 -0.00002 -0.00004 0.00006 -0.00003 0.00008 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00011 0.00007 0.00004 0.00001 -0.00002 0.00012 -0.00005 -0.00001 -0.00006 0.00008 -0.00020 0.00012 0.00011 -0.00005 -0.00006 0.00008 -0.00001 0.00006 -0.00003 -0.00005 -0.00005 -0.00133 -0.00146 0.00072 0.00072 0.00074 -0.00013 -0.00006 -0.00010 -0.00026 -0.00004 -0.00094 -0.00109 -0.00088 -0.00040 -0.00038 0.00050 0.00051 -0.00222 -0.00215 -0.00214 -0.00308 -0.00301 -0.00300 0.00071 0.00082 0.00063 0.00095 0.00106 0.00087 0.00103 0.00114 0.00096 -0.00086 -0.00103 -0.00109 -0.00126 -0.00122 -0.00139 0.00039 0.00000 0.00056 0.00017 -0.00002 -0.00002 -0.00018 -0.00018 0.00027 0.00025 0.00065 0.00063 0.00004 0.00006 -0.00035 -0.00033 0.00005 -0.00002 0.00004 -0.00002 -0.00034 -0.00023 -0.00037 -0.00026 0.00029 0.00035 0.00016 0.00022 -0.00004 -0.00004 0.00001 0.00002 0.00005 0.00004 0.00005 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00015 -0.00009 0.00000 0.00000 -0.00004 -0.00001 -0.00007 -0.00002 0.00000 -0.00005 0.00017 0.00002 0.00004 -0.00001 -0.00009 -0.00006 0.00009 0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00003 0.00000 -0.00002 0.00006 -0.00004 -0.00002 -0.00006 -0.00009 -0.00006 0.00005 0.00010 0.00007 -0.00011 0.00017 -0.00006 -0.00009 0.00007 0.00002 -0.00013 0.00005 -0.00001 0.00005 0.00002 0.00002 -0.00204 -0.00199 0.00093 0.00091 0.00087 -0.00001 -0.00014 0.00009 0.00016 0.00003 -0.00034 -0.00027 -0.00040 -0.00027 -0.00013 0.00019 0.00032 -0.00110 -0.00106 -0.00105 -0.00154 -0.00150 -0.00150 0.00010 0.00010 0.00013 0.00015 0.00016 0.00018 0.00001 0.00002 0.00004 -0.00008 -0.00033 -0.00018 -0.00043 -0.00001 -0.00026 -0.00009 -0.00028 0.00015 -0.00004 0.00018 0.00030 -0.00007 0.00005 0.00028 0.00014 0.00046 0.00033 0.00010 0.00002 -0.00009 -0.00017 -0.00001 0.00013 -0.00012 0.00002 0.00001 -0.00004 0.00009 0.00004 0.00000 -0.00013 0.00006 -0.00007 0.00008 -0.00003 -0.00004 -0.00003 -0.00008 0.00004 -0.00002 0.00004 0.00001 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00007 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00004 0.00007 0.00000 0.00001 -0.00008 -0.00005 0.00014 -0.00024 0.00013 -0.00018 0.00004 0.00010 0.00019 0.00000 -0.00002 -0.00003 -0.00009 -0.00007 0.00021 -0.00020 -0.00005 -0.00001 0.00004 -0.00004 0.00008 -0.00012 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00005 -0.00011 0.00006 -0.00001 0.00010 0.00002 -0.00003 -0.00003 0.00006 0.00002 0.00003 -0.00005 -0.00005 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00337 -0.00344 0.00165 0.00163 0.00161 -0.00014 -0.00021 -0.00001 -0.00010 -0.00001 -0.00128 -0.00137 -0.00128 -0.00066 -0.00051 0.00068 0.00083 -0.00332 -0.00321 -0.00319 -0.00463 -0.00451 -0.00450 0.00081 0.00092 0.00076 0.00110 0.00122 0.00106 0.00104 0.00116 0.00100 -0.00094 -0.00136 -0.00127 -0.00169 -0.00123 -0.00165 0.00030 -0.00028 0.00071 0.00013 0.00015 0.00028 -0.00026 -0.00013 0.00054 0.00039 0.00111 0.00096 0.00013 0.00008 -0.00044 -0.00050 0.00005 0.00012 -0.00008 -0.00001 -0.00033 -0.00027 -0.00028 -0.00022 0.00029 0.00022 0.00022 0.00015 2.60575 2.80723 2.61883 1.87237 2.83615 2.52433 2.79825 2.90946 2.87245 2.08554 2.09547 2.09436 2.08283 2.71127 2.64062 2.71150 2.68908 2.07125 2.69158 2.07481 2.66262 2.06901 2.07992 2.08537 2.08660 2.72318 2.07683 2.08024 2.08065 2.16637 1.96920 2.08928 2.04343 2.14582 1.94336 1.89155 1.91501 1.94535 1.90591 1.86076 1.94939 1.86629 1.88283 1.93842 1.93674 1.88719 2.05863 2.15915 2.06153 2.08121 2.10441 2.09730 2.14723 2.04113 2.09475 2.12093 2.09154 2.07071 2.12321 2.11582 2.04400 1.92525 1.91816 1.91358 1.90443 1.90340 1.89871 2.00065 2.23441 2.04812 2.11990 2.05546 2.10781 1.80505 1.93515 1.93455 1.93095 1.93038 1.92497 3.12196 -0.01991 -3.13415 1.07899 -1.06505 0.00206 3.13823 0.60802 -1.51596 2.74090 -2.63413 1.52508 -0.50125 -0.08716 3.04197 -3.12204 0.00709 -3.02892 1.15368 -0.93253 0.00859 -2.09200 2.10498 -0.82336 1.25843 -2.92499 -2.96906 -0.88726 1.21250 1.28868 -2.91271 -0.81295 0.58499 -2.65300 2.69954 -0.53845 -1.53237 1.51282 -0.07979 3.03667 -3.13048 -0.01402 -3.05403 0.08214 -0.00899 3.12718 -0.19998 2.95444 2.96664 -0.16212 0.02645 -3.13426 -3.14051 -0.01803 -3.12674 0.02044 0.02021 -3.11579 3.12652 -0.01482 0.00329 -3.13805 -0.00255 3.13366 3.13875 -0.00823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.006898 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401080e-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 R28 R29 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 14 14 14 12 14 13 25 5 8 11 5 6 15 16 17 18 7 9 8 10 19 13 20 12 21 22 23 24 13 26 27 28 1.3789 1.4855 1.3858 0.9908 1.5009 1.3358 1.4808 1.5396 1.52 1.1036 1.1089 1.1083 1.1022 1.4348 1.3973 1.4349 1.423 1.0961 1.4243 1.0979 1.409 1.0949 1.1007 1.1036 1.1042 1.441 1.099 1.1008 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 12 13 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 7 6 6 8 3 3 7 6 6 13 7 7 12 3 3 3 22 22 23 1 1 10 2 2 9 1 1 1 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 25 8 11 11 6 15 16 15 16 16 4 17 18 17 18 18 7 9 9 8 10 10 7 19 19 13 20 20 12 21 21 22 23 24 23 24 24 10 13 13 9 12 12 26 27 28 27 28 28 124.1199 112.8269 119.7063 117.0842 122.9491 111.3381 108.3913 109.7145 111.4706 109.1979 106.6077 111.6806 106.9306 107.8796 111.0647 110.9716 108.1321 117.939 123.7213 118.1198 119.2451 120.5714 120.1686 123.0228 116.955 120.0183 121.5182 119.8379 118.6432 121.6537 121.2258 117.112 110.3116 109.9088 109.6367 109.1164 109.0512 108.7874 114.6303 128.0242 117.3456 121.46 117.7678 120.7714 103.4243 110.8733 110.8389 110.6339 110.6041 110.2943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 12 12 12 25 25 8 8 8 11 11 11 5 5 11 11 5 5 5 8 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 9 9 4 4 7 7 6 6 10 10 6 6 8 8 6 6 20 20 7 7 21 21 1 1 10 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 14 14 14 13 13 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 10 13 26 27 28 9 12 4 17 18 4 17 18 7 19 7 19 22 23 24 22 23 24 3 17 18 3 17 18 3 17 18 7 9 7 9 7 9 8 10 8 10 13 20 13 20 3 19 3 19 12 21 12 21 2 12 2 12 1 13 1 13 2 9 2 179.0687 -0.9437 -179.6679 61.7278 -61.115 0.1262 179.819 34.8376 -86.8526 157.0424 -150.8511 87.4588 -28.6462 -4.9557 174.3216 -178.9189 0.3584 -173.3538 66.2848 -53.2468 0.7574 -119.604 120.8644 -47.2213 72.05 -167.6331 -170.1776 -50.9063 69.4106 73.7761 -166.9526 -46.6357 33.5715 -151.9277 154.7452 -30.754 -87.7278 86.773 -4.589 174.0039 -179.4038 -0.8109 -174.9917 4.6904 -0.5002 179.1819 -11.4891 169.2549 169.9122 -9.3438 1.5076 -179.5843 -179.9125 -1.0044 -179.1518 1.1645 1.1625 -178.5212 179.1554 -0.8337 0.2044 -179.7847 -0.1624 179.5326 179.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 178.12319999999994 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878063 0.000000 5.979543 6.402844 0.000000 5.686221 4.942527 2.512616 0.000000 6.402083 6.154714 1.496661 1.531677 0.000000 4.188517 3.679061 2.854541 1.500864 2.529673 0.000000 3.626008 4.154885 2.417629 2.508339 2.863950 1.412148 0.000000 4.779693 5.598832 1.324470 2.855008 2.462645 2.471212 1.444065 0.000000 3.757468 2.417569 4.249396 2.525517 3.797555 1.398297 2.433445 3.751322 0.000000 2.306349 3.646341 3.684442 3.816139 4.260868 2.453351 1.416227 2.475490 2.825382 0.000000 7.222164 7.860978 1.477274 3.809604 2.527714 4.324721 3.791078 2.452749 5.721972 4.922509 0.000000 1.363847 2.377866 4.844953 4.329890 5.118722 2.830170 2.434742 3.750908 2.466214 1.391615 6.183841 0.000000 2.513154 1.356400 5.062845 3.804845 4.917072 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4.965811 4.197249 3.849801 4.179299 0.000000 4.700186 2.682909 4.948711 2.806285 4.194352 2.164399 3.432461 4.634871 1.097928 3.914639 6.402873 3.474403 2.175638 5.192799 2.586419 3.214766 4.379953 4.940796 5.586285 0.000000 2.498270 4.558199 4.052678 4.729073 4.907961 3.480770 2.199769 2.728760 3.911941 1.094875 5.055372 2.142487 3.418726 3.982390 5.595296 5.111856 5.120491 5.901189 2.516222 5.009301 0.000000 7.180631 8.229072 2.129706 4.615178 3.474806 4.870037 4.025121 2.590935 6.229612 4.915919 1.100655 6.292609 6.843402 8.646215 5.543296 4.781338 3.878528 3.663695 2.288374 7.006967 4.785905 0.000000 7.975131 8.447742 2.126841 4.012013 2.863231 4.792884 4.435420 3.186640 6.178063 5.636739 1.103557 6.881662 7.096290 9.367906 4.813129 3.941428 3.541216 2.529963 3.406426 6.728344 5.808711 1.795783 0.000000 7.867084 8.428258 2.123858 4.245855 2.762461 4.863730 4.427790 3.190928 6.227996 5.565968 1.104158 6.815027 7.081916 9.265282 4.903629 4.627295 2.840449 2.708920 3.420219 6.819251 5.691676 1.795545 1.794954 0.000000 3.923579 0.990829 6.775753 5.005866 6.296654 3.922587 4.688055 6.103564 2.531646 4.423851 8.255496 3.278737 1.991915 3.724719 4.899827 5.367483 6.378731 7.158322 6.834585 2.332124 5.375497 8.666879 8.701506 8.712865 0.000000 2.042720 3.885688 8.082601 7.739811 8.485288 6.224207 5.720777 6.837793 5.541969 4.376402 9.285760 3.347695 4.138384 1.099010 8.223188 8.104850 8.556262 9.536429 6.839395 6.265201 4.337168 9.114782 9.988901 9.859155 4.811123 0.000000 2.141016 2.566065 7.658931 6.909596 7.758739 5.429171 5.275843 6.567759 4.507200 4.167144 8.991519 2.877082 3.126166 1.100817 7.183509 7.408989 7.701917 8.816230 6.838113 5.055522 4.514510 9.022674 9.703677 9.449343 3.398615 1.808945 0.000000 2.140734 2.585671 7.698002 6.870014 7.883126 5.422347 5.269716 6.557595 4.501377 4.155519 9.025431 2.872809 3.128792 1.101010 7.256313 7.103812 8.077835 8.869046 6.781801 5.044817 4.501814 9.022228 9.586499 9.665591 3.415354 1.808778 1.806869 0.000000 1.6909302 0.3698882 0.3075216 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= 164 164 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5825 LenP2D= 19768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.36D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.521572433565 -631.552753615640 -0.031181182075 -631.493581929941 0.059171685699 -631.469095650364 0.024486279577 -631.469147136244 -0.000051485880 -631.062415218625 0.406731917620 -631.395281073287 -0.332865854662 -631.683062268400 -0.287781195113 -631.692698335514 -0.009636067114 -631.704976387450 -0.012278051936 -631.707640676210 -0.002664288760 -631.707720446555 -0.000079770345 -631.707727052499 -0.000006605944 -631.707728132589 -0.000001080090 -631.707728533236 -0.000000400646 -631.707728550245 -0.000000017010 -631.707728551538 -0.000000001293 -631.707728551738 -0.000000000200 -631.707728551737 0.000000000001 -631.707728552 19 6.290433912491e+02 -3.224369575679e+03 1.080101159836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43430665e+00 6.91257684e-01 -2.12280798e-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 26 27 28 8 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 1 -0.003128470 -0.000827991 0.000224372 0.017017657 0.030140499 -0.003020454 -0.017855722 -0.003671503 -0.002591877 -0.004931115 0.016108275 -0.009734439 -0.004551242 0.008337707 0.008801004 0.000684224 0.014910401 0.004051751 -0.007339778 -0.013691408 0.001666749 0.018861209 -0.001604153 -0.002188111 -0.011561090 -0.002220613 0.000323188 -0.010083447 -0.001672555 -0.001569262 -0.013847081 -0.004917947 0.001087801 -0.006886307 -0.003539678 0.000788750 -0.003556275 -0.016063435 0.001068909 0.016076295 -0.016927495 0.001191117 -0.001483264 -0.007014018 -0.000807281 -0.001553279 -0.002713268 0.004221278 -0.000345895 -0.003869344 -0.006981296 0.006023104 -0.007604487 0.001762022 -0.004629890 0.008804820 0.002922128 0.000172348 0.004078408 -0.000260741 0.001724795 -0.000068198 -0.000005806 0.005506613 0.004056913 -0.000243236 0.003859252 0.001339585 0.002277912 0.004176844 0.001738969 -0.002432758 0.001488312 -0.009290858 0.000748476 0.006677770 0.003681912 -0.000601432 0.004808924 0.001325616 0.001049842 0.004675507 0.001173846 -0.001748605 0.030140499 0.007679447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.717232329581 -631.717241419777 -0.000009090197 -631.717241381720 0.000000038057 -631.717241442454 -0.000000060734 -631.717241445627 -0.000000003173 -631.717241450007 -0.000000004380 -631.717241450067 -0.000000000060 -631.717241450089 -0.000000000023 -631.717241450 8 6.286855370788e+02 -3.205986965479e+03 1.071177044360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.939791 -18.909450 -14.231785 -10.128991 -10.124343 -10.106770 -10.095547 -10.083877 -10.069879 -10.068896 -10.055834 -10.055048 -10.051066 -10.043895 -1.123895 -1.084035 -1.065997 -0.934145 -0.874973 -0.862931 -0.826277 -0.805461 -0.764063 -0.743472 -0.717246 -0.707924 -0.650600 -0.633107 -0.623445 -0.612607 -0.588571 -0.576922 -0.562232 -0.546038 -0.534179 -0.530114 -0.525279 -0.518597 -0.504240 -0.499854 -0.487228 -0.480787 -0.473613 -0.471180 -0.456027 -0.444949 -0.430282 -0.398735 -0.388533 -0.359784 -0.313598 -0.252033 -0.175800 -0.141259 -0.105059 -0.081305 -0.066251 -0.064355 -0.052724 -0.045190 -0.033008 -0.029051 -0.017655 0.000061 0.006116 0.009477 0.019773 0.026319 0.027523 0.036887 0.046498 0.052922 0.061368 0.071036 0.072998 0.088476 0.090462 0.097075 0.102540 0.111549 0.120078 0.121870 0.133644 0.144908 0.163267 0.165016 0.167316 0.174132 0.178727 0.187140 0.188315 0.196573 0.221138 0.227761 0.233726 0.243066 0.250794 0.255512 0.269187 0.282219 0.288452 0.290575 0.295546 0.314445 0.319392 0.325632 0.363758 0.365306 0.397651 0.405692 0.413392 0.442034 0.448616 0.481381 0.523886 0.541168 0.559571 0.564945 0.579467 0.616385 0.634258 0.679767 0.695906 0.708304 0.712848 0.736295 0.743477 0.779088 0.792507 0.807901 0.831645 0.847471 0.855201 0.897031 0.901097 0.920853 0.931920 0.935939 0.960791 0.969646 0.979345 0.991211 1.003205 1.025432 1.049435 1.083728 1.115198 1.162696 1.219204 1.230810 1.281992 1.362791 1.598190 1.658116 22.128301 22.345817 22.375848 22.409736 22.421350 22.450827 22.453662 22.511624 22.546070 22.584350 22.642879 31.308511 41.376373 41.439964 29.116179 29.116335 22.046345 15.953970 15.956510 15.956013 15.957913 15.956828 15.954350 15.952540 15.956094 15.953164 15.953189 15.958195 2.561440 2.593631 1.896457 1.569439 1.512082 1.663414 1.669923 1.703606 1.592098 1.668659 1.642433 1.443490 1.684866 1.353306 1.424252 1.528941 1.242893 1.571075 1.468434 1.146769 1.378464 1.188360 1.232749 1.319391 1.298227 1.249842 1.367483 1.575852 1.367046 1.409174 1.425569 2.106198 1.550639 1.447496 2.158595 1.557962 1.984889 1.730666 1.516976 1.828885 1.600000 1.534120 1.850171 1.590863 1.460302 1.454187 1.787197 1.454322 1.421099 1.183530 1.081528 1.408317 1.309641 1.577220 1.246625 1.689683 1.514366 1.181476 1.737838 1.333453 2.041233 1.198206 1.483525 1.347012 1.489807 1.305726 1.564635 1.225373 1.241092 1.936825 1.886440 1.289484 1.647614 1.536269 1.398008 1.668021 1.474373 1.467530 1.804997 2.213873 1.753361 2.535728 1.951642 2.016779 2.043341 2.174738 2.006045 1.789568 1.553504 1.972763 1.719199 2.735942 1.677664 1.964438 1.980276 2.031019 1.753898 2.878144 2.330027 2.660860 2.528720 2.224149 2.415677 2.437188 2.319712 2.374528 2.385605 2.410751 2.530743 2.973126 2.755504 2.839670 2.890389 2.900901 2.941749 2.923770 2.960550 2.731155 2.926418 2.640231 2.846791 2.615164 2.660683 2.636760 2.777243 2.547353 2.818544 2.666388 2.807112 2.815729 2.658433 2.967081 2.876281 2.839496 2.843259 2.907234 2.997369 3.634343 5.027897 5.389440 57.409979 57.408469 57.397393 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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 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13229 0.85941 0.94311 0.89607 0.97322 1.16591 1.29791 0.14731 0.37305 0.46808 1.13228 0.85944 0.94840 0.90115 1.11648 1.05540 1.28872 0.34899 0.25029 0.50649 1.15927 0.83101 0.83800 0.67779 0.99138 0.98788 1.07059 0.05406 0.08108 0.35224 1.17420 0.81421 0.71992 0.68001 0.85148 0.92017 0.92708 0.08105 0.17787 0.20257 1.17433 0.81422 0.73538 0.65742 0.95497 0.72774 0.95127 0.14895 0.03995 0.20533 1.17437 0.81388 0.75490 0.38862 0.91694 0.90161 0.76638 -0.09560 -0.24242 0.17799 1.17424 0.81392 0.74716 0.43874 0.90005 0.91622 0.83384 -0.12239 -0.29354 0.23027 1.17448 0.81390 0.77598 0.54067 0.88995 0.96571 0.70213 0.06967 0.15528 0.16577 1.17429 0.81402 0.74192 0.59588 0.90454 0.93363 0.80868 0.13667 0.20313 0.25658 1.17434 0.81396 0.75031 0.60404 0.90251 0.95496 0.76311 0.12897 0.17114 0.23087 1.17425 0.81436 0.73980 0.71515 0.78282 0.93276 0.97795 0.07409 0.17393 0.20432 1.17439 0.81397 0.77079 0.31973 0.85623 0.86803 0.82619 -0.06204 0.01991 0.19283 1.17446 0.81393 0.77654 0.32349 0.81146 0.90855 0.80098 0.01007 -0.03284 0.20142 1.17439 0.81426 0.75438 0.69000 0.65286 0.98431 0.98538 0.05301 0.18294 0.19415 0.50703 0.23098 0.50591 0.23120 0.50713 0.21085 0.51095 0.22376 0.50989 0.20118 0.50966 0.24129 0.50645 0.21401 0.50789 0.24070 0.50529 0.22024 0.50517 0.22283 0.47270 0.13503 0.51120 0.23657 0.51119 0.24379 0.51125 0.24497 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 27 28 O 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 H -0.256355 -0.407652 -0.043288 -0.548563 -0.409560 0.443328 0.361491 -0.253528 -0.569339 -0.494211 -0.589433 0.219963 0.211937 -0.485667 0.261988 0.262884 0.282020 0.265297 0.288934 0.249051 0.279534 0.251402 0.274467 0.272002 0.392265 0.252231 0.245028 0.243776 1.00000 -2.33773690e+00 6.07667429e-01 -1.82520948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9419 1.5445 -0.4639 6.1569 -19.6118 -59.7684 -81.3436 8.9459 -3.9698 -1.7190 33.9628 -6.1938 -27.7690 8.9459 -3.9698 -1.7190 -50.5108 42.5756 39.9933 5.4962 -13.5736 12.7293 3.9739 11.2748 6.6707 -2.0405 -2355.0108 -689.1801 -143.8116 85.4498 39.4622 142.0822 5.5923 93.7613 18.3337 -543.5041 -578.7637 -167.4368 -1.7931 20.6072 15.3518 0 -631.7172415 8.861E-9 2.168E-5 25.2505315,-4.6049344,-20.6455972,6.6510504,-2.951472,-1.2780034 C01 [X(C11H14N1O2)] -2.2261845 0.7987229 0.1109586 @ -0.000002350 0.000014577 0.000059042 0.000015523 0.000007291 -0.000002273 -0.000007311 0.000024514 -0.000047426 -0.000000438 0.000051794 -0.000069300 -0.000016661 -0.000004007 0.000025625 -0.000012764 -0.000001205 0.000032129 -0.000013906 -0.000019671 0.000025722 0.000080241 0.000003808 0.000000132 0.000004843 -0.000007319 -0.000024592 0.000012148 0.000001900 -0.000041774 -0.000061747 -0.000035711 0.000014785 -0.000001699 -0.000019277 -0.000025171 -0.000019496 -0.000006953 0.000022045 -0.000003024 -0.000020372 -0.000026974 0.000001536 -0.000010689 0.000040673 0.000014781 -0.000012764 0.000019475 0.000006380 -0.000002680 0.000000065 0.000003880 0.000006645 -0.000010583 -0.000016651 -0.000003590 0.000011864 0.000005430 0.000004336 0.000009219 -0.000001390 -0.000000969 0.000001163 0.000009341 0.000008891 -0.000004753 0.000011095 0.000012304 0.000003398 0.000008864 0.000009686 0.000001811 -0.000004996 -0.000001153 -0.000001201 -0.000011278 -0.000004714 -0.000006342 -0.000000884 -0.000002600 -0.000003849 0.000000530 0.000007927 -0.000002911 178.12319999999994 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000183896 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 1 1 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25242.inp" -scrdir="/scratch/" chk=000183896-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 000183896 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 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 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 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 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| 0.000079 0.000032 0.036957 0.010382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.4071439497 168 392 168 51 51 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 28 28 28 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 0 0 178.12319999999994 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939394 0.000000 6.047700 6.470313 0.000000 5.777317 5.023826 2.516004 0.000000 6.460553 6.203149 1.500865 1.539599 0.000000 4.265734 3.730380 2.876625 1.520030 2.526648 0.000000 3.678281 4.204307 2.435653 2.532311 2.865350 1.434751 0.000000 4.820627 5.639168 1.335801 2.851281 2.454382 2.475676 1.434892 0.000000 3.801455 2.451460 4.269222 2.573189 3.808563 1.397330 2.429167 3.739039 0.000000 2.346497 3.689718 3.709963 3.849370 4.270903 2.481970 1.422982 2.477097 2.817144 0.000000 7.282224 7.931439 1.480776 3.822083 2.543433 4.354308 3.811265 2.475627 5.748764 4.945737 0.000000 1.378862 2.420321 4.901681 4.407701 5.164349 2.892549 2.472784 3.777307 2.491078 1.409033 6.236461 0.000000 2.534911 1.385845 5.107374 3.878921 4.952905 2.462141 2.818634 4.253511 1.424330 2.434617 6.559389 1.441032 0.000000 1.485538 2.788723 7.411371 6.823819 7.670720 5.317484 4.994537 6.232086 4.521045 3.760247 8.700572 2.531013 3.101311 0.000000 6.347243 5.116545 3.447442 1.103611 2.158816 2.180935 3.428759 3.872619 2.764497 4.641602 4.661117 4.972029 4.173412 7.240971 0.000000 6.171309 5.411783 2.883238 1.108910 2.179882 2.156088 3.022551 3.224615 3.064022 4.277813 4.021602 4.834886 4.316552 7.198981 1.774036 0.000000 6.578001 6.294017 2.109435 2.196647 1.108293 2.894294 3.217065 2.917759 4.023063 4.499716 2.996232 5.322679 5.100580 7.749680 2.454956 3.099733 0.000000 7.508342 7.143971 2.117351 2.190859 1.102188 3.477998 3.881005 3.308153 4.705062 5.299651 2.593954 6.202752 5.931054 8.712003 2.570338 2.449716 1.789817 0.000000 4.918941 6.255111 2.076790 3.930513 3.438964 3.465129 2.198605 1.096061 4.618978 2.718655 2.651367 4.123107 4.893403 6.392248 4.965811 4.197249 3.849802 4.179299 0.000000 4.700186 2.682909 4.948711 2.806286 4.194353 2.164399 3.432461 4.634871 1.097928 3.914639 6.402873 3.474403 2.175638 5.192798 2.586419 3.214767 4.379954 4.940796 5.586286 0.000000 2.498270 4.558199 4.052678 4.729072 4.907961 3.480770 2.199770 2.728760 3.911941 1.094874 5.055371 2.142487 3.418726 3.982390 5.595295 5.111856 5.120491 5.901189 2.516221 5.009300 0.000000 7.180630 8.229072 2.129706 4.615178 3.474806 4.870037 4.025121 2.590935 6.229612 4.915919 1.100655 6.292608 6.843401 8.646215 5.543296 4.781338 3.878529 3.663695 2.288374 7.006967 4.785904 0.000000 7.975130 8.447742 2.126841 4.012013 2.863230 4.792884 4.435420 3.186640 6.178062 5.636739 1.103558 6.881661 7.096289 9.367906 4.813128 3.941427 3.541215 2.529963 3.406426 6.728344 5.808710 1.795783 0.000000 7.867084 8.428258 2.123857 4.245854 2.762460 4.863729 4.427789 3.190927 6.227995 5.565968 1.104157 6.815026 7.081916 9.265282 4.903629 4.627294 2.840448 2.708920 3.420219 6.819251 5.691676 1.795545 1.794953 0.000000 3.923579 0.990829 6.775754 5.005866 6.296655 3.922587 4.688056 6.103565 2.531647 4.423851 8.255496 3.278738 1.991915 3.724719 4.899828 5.367484 6.378732 7.158322 6.834586 2.332124 5.375497 8.666879 8.701507 8.712865 0.000000 2.042720 3.885688 8.082601 7.739810 8.485288 6.224207 5.720777 6.837793 5.541969 4.376402 9.285759 3.347695 4.138384 1.099010 8.223187 8.104850 8.556262 9.536429 6.839395 6.265201 4.337168 9.114781 9.988900 9.859154 4.811123 0.000000 2.141016 2.566066 7.658932 6.909596 7.758740 5.429171 5.275844 6.567760 4.507201 4.167144 8.991519 2.877083 3.126166 1.100817 7.183510 7.408989 7.701917 8.816230 6.838114 5.055522 4.514510 9.022674 9.703677 9.449343 3.398615 1.808945 0.000000 2.140733 2.585672 7.698002 6.870014 7.883127 5.422347 5.269716 6.557595 4.501377 4.155519 9.025430 2.872809 3.128792 1.101010 7.256313 7.103812 8.077835 8.869045 6.781801 5.044817 4.501813 9.022228 9.586499 9.665591 3.415354 1.808778 1.806869 0.000000 C11H14NO2(1+) 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 0 0 178.12319999999994 AuxInfo=1/0/N:11,14,4,5,9,10,8,6,7,13,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:28OONCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3s7;s6;s7;s3;s1s10;s2s9s12;s1;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6909301 0.3698882 0.3075216 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= 6328 NPrTT= 32214 LenC2= 5825 LenP2D= 19768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.36D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.538071984161 -631.575791063464 -0.037719079303 -631.541058202344 0.034732861120 -631.414790420843 0.126267781501 -631.414842756145 -0.000052335303 -631.325085243507 0.089757512639 -631.672075620159 -0.346990376652 -631.493442927395 0.178632692763 -631.695772144453 -0.202329217057 -631.715824249550 -0.020052105097 -631.717105555712 -0.001281306161 -631.717214803722 -0.000109248010 -631.717231381912 -0.000016578190 -631.717234948507 -0.000003566596 -631.717235207212 -0.000000258705 -631.717235241288 -0.000000034076 -631.717235245432 -0.000000004144 -631.717235245702 -0.000000000271 -631.717235245733 -0.000000000030 -631.717235245741 -0.000000000008 -631.717235246 20 6.286855768990e+02 -3.205987113783e+03 1.071177157689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 1.06D+03 2.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 3.16D+02 2.37D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 8.55D-01 8.24D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 2.49D-04 2.00D-03. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 2.26D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.77D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 6.95D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.84D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.899 11.330 135.528 -0.073 0.745 68.849 535.304 76.334 303.486 1.638 3.337 108.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.600S 2017-10-14T19:10:09.000+02:00 -18.93979 -18.90945 -14.23178 -10.12898 -10.12434 -10.10676 -10.09555 -10.08388 -10.06987 -10.06889 -10.05583 -10.05505 -10.05106 -10.04390 -1.12389 -1.08404 -1.06599 -0.93414 -0.87497 -0.86293 -0.82628 -0.80546 -0.76406 -0.74347 -0.71725 -0.70792 -0.65060 -0.63310 -0.62344 -0.61261 -0.58857 -0.57692 -0.56223 -0.54604 -0.53418 -0.53011 -0.52528 -0.51860 -0.50424 -0.49985 -0.48723 -0.48079 -0.47361 -0.47118 -0.45603 -0.44495 -0.43028 -0.39873 -0.38853 -0.35978 -0.31360 -0.25203 -0.17580 -0.14126 -0.10506 -0.08130 -0.06625 -0.06435 -0.05273 -0.04519 -0.03300 -0.02905 -0.01766 0.00005 0.00612 0.00948 0.01977 0.02632 0.02753 0.03688 0.04650 0.05293 0.06137 0.07104 0.07299 0.08848 0.09045 0.09709 0.10255 0.11156 0.12010 0.12187 0.13365 0.14490 0.16326 0.16504 0.16731 0.17414 0.17873 0.18715 0.18832 0.19657 0.22112 0.22777 0.23375 0.24306 0.25077 0.25553 0.26920 0.28223 0.28846 0.29062 0.29552 0.31445 0.31941 0.32563 0.36377 0.36528 0.39764 0.40570 0.41339 0.44203 0.44862 0.48138 0.52390 0.54118 0.55955 0.56495 0.57949 0.61638 0.63425 0.67976 0.69590 0.70830 0.71284 0.73631 0.74348 0.77909 0.79250 0.80789 0.83165 0.84749 0.85520 0.89704 0.90111 0.92084 0.93192 0.93594 0.96078 0.96965 0.97938 0.99122 1.00322 1.02544 1.04944 1.08377 1.11521 1.16267 1.21921 1.23082 1.28199 1.36279 1.59817 1.65812 22.12831 22.34582 22.37585 22.40973 22.42134 22.45083 22.45367 22.51163 22.54607 22.58435 22.64288 31.30852 41.37637 41.43996 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 27 28 O 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 H -0.256359 -0.407628 -0.043353 -0.548516 -0.409680 0.443323 0.361500 -0.253462 -0.569307 -0.494233 -0.589491 0.219998 0.211827 -0.485670 0.261980 0.262880 0.282069 0.265314 0.288927 0.249074 0.279548 0.251428 0.274488 0.272037 0.392271 0.252227 0.245024 0.243782 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.256359 -0.015357 -0.043353 -0.023655 0.137703 0.443323 0.361500 0.035465 -0.320233 -0.214686 0.208463 0.219998 0.211827 0.255363 1.00000 -2.25498430e+00 7.21160048e-01 2.75134498e-02 2.40899169e+02 1.13302817e+01 1.35527608e+02 -7.25090671e-02 7.44851418e-01 6.88492026e+01 -29.3435 -0.0007 -0.0004 -0.0002 4.6255 5.3247 10.0092 70.7686 99.2632 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 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|A|A|A|A|A|A -29.2928 70.7486 99.2557 144.3645 162.4190 177.2552 188.6516 228.4239 269.7555 278.5196 317.4877 349.9189 377.4777 388.1538 421.8987 425.4507 432.9887 451.2106 511.2685 569.8110 638.5870 649.8216 707.9468 713.8383 726.8772 769.5315 844.9860 859.7619 879.4790 915.7361 953.4056 958.6188 1002.2811 1055.6512 1085.4569 1098.1066 1107.1716 1115.9112 1132.2989 1147.7466 1174.2742 1202.4904 1210.2416 1243.5527 1267.5035 1282.2325 1323.7476 1342.1941 1348.7228 1381.1041 1415.6611 1433.3098 1437.3982 1451.9931 1453.6974 1458.6645 1460.2435 1462.7784 1467.3129 1484.7545 1516.3624 1565.5349 1620.7194 1628.8774 2981.2997 2995.6352 3001.7955 3017.6495 3069.2649 3089.3315 3093.5952 3119.5404 3129.2733 3132.9097 3147.7786 3151.9009 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