Gaussian 09 GINC-KIMIK2032 CBGUSER 000126234 EM64L-G09RevD.01 1-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 170.10119999999995 0 1 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16595.inp" -scrdir="/scratch/" chk=000126234.chk nprocshared=4 mem=7GB #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 000126234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 9 24 11 25 13 26 6 21 22 6 7 14 15 8 16 9 10 17 18 19 12 11 20 13 13 23 1.3625 0.9702 1.3622 0.9727 1.3621 0.9731 1.466 1.0194 1.0196 1.5404 1.503 1.0997 1.0983 1.5287 1.0964 1.3898 1.39 1.0962 1.0958 1.0941 1.3949 1.3948 1.0871 1.3948 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 6 6 21 6 6 6 7 7 14 4 4 4 5 5 8 5 5 9 6 6 6 17 17 18 1 1 7 7 7 11 2 2 10 9 9 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 7 14 15 14 15 15 5 8 16 8 16 16 9 10 10 17 18 19 18 19 19 7 12 12 11 20 20 10 13 13 13 23 23 11 12 12 110.563 109.0389 108.3174 109.6424 109.7247 106.0562 113.7033 109.6385 111.2145 109.2 109.2938 103.2643 109.5813 108.2949 107.376 112.6539 110.2238 108.5518 120.3531 118.9359 120.7109 110.8691 111.6851 111.1112 107.8455 107.0481 108.0929 121.1132 119.2397 119.6471 119.6394 120.3669 119.9932 119.4498 120.5426 120.0075 119.9996 120.0095 119.9908 120.5569 119.4477 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 26 26 21 21 21 22 22 22 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 4 5 5 5 16 16 16 5 5 10 10 5 5 9 9 1 1 7 7 7 7 20 20 2 2 10 10 9 9 23 23 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 12 10 13 11 12 5 8 16 5 8 16 4 8 16 4 8 16 4 8 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 12 1 12 11 20 11 20 13 23 13 23 2 13 2 13 3 12 3 12 3 11 3 11 -22.015 157.9802 0.1143 -179.96 0.0455 179.972 57.2643 -179.4937 -62.4558 -58.8359 64.4061 -178.556 -158.3139 81.056 -40.3547 79.1374 -41.4927 -162.9033 -34.4306 -155.0607 83.5287 90.0038 -90.0565 -147.2064 32.7332 -34.9147 145.025 55.276 -65.0252 174.192 176.6408 56.3396 -64.4432 -61.0025 178.6962 57.9135 -0.0596 179.9452 -179.9982 0.0066 -179.9362 -0.2087 0.0033 179.7307 179.9941 0.0151 -0.0106 -179.9897 179.917 -0.0092 0.1885 -179.7377 0.0059 -179.9201 179.9313 0.0052 -179.9221 0.0047 0.0569 179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5104 LenP2D= 17608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00316 0.00387 0.00409 0.00635 0.01619 0.02155 0.02158 0.02163 0.02167 0.02171 0.02173 0.02192 0.02197 0.02235 0.02350 0.02546 0.03887 0.04008 0.05132 0.05417 0.05546 0.05710 0.06009 0.09478 0.13184 0.15553 0.15957 0.16000 0.16000 0.16009 0.16016 0.16072 0.16121 0.16264 0.16815 0.17607 0.19503 0.21320 0.22863 0.23731 0.24349 0.24978 0.25050 0.25315 0.25557 0.29069 0.30070 0.32532 0.33770 0.33806 0.33927 0.34130 0.34177 0.34468 0.35140 0.35164 0.36370 0.42647 0.43093 0.44130 0.44271 0.44499 0.46645 0.47214 0.48487 0.50204 0.52405 0.52705 0.52828 0.53342 0.53709 RFO step: Lambda=-7.95428310D-08. 1 2 3 0.00141688 0.00000137 0.00000000 0.00000143 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66998 1.86862 2.68326 1.86365 2.64220 1.87769 2.79092 1.93767 1.93847 2.98085 2.87189 2.09325 2.10488 2.91003 2.09649 2.69082 2.68449 2.08413 2.09579 2.08418 2.66828 2.65231 2.07525 2.68523 2.65233 2.06399 1.92884 1.95251 1.89294 2.00999 1.98665 1.95495 2.00402 1.87662 1.88091 1.91685 1.93805 1.83913 1.97238 1.90077 1.87280 1.94167 1.88970 1.88321 2.11567 2.11792 2.04935 1.91874 1.92822 1.93898 1.88666 1.90381 1.88629 2.13554 2.01817 2.12948 2.11222 2.07542 2.09555 2.19377 1.98685 2.10256 2.08419 2.09990 2.09908 2.09874 2.09592 2.08852 0.07192 -3.07099 -0.00307 3.13523 0.00418 3.14121 1.04507 -3.07094 -1.03675 -1.24671 0.92047 2.95466 -3.01083 1.12774 -0.93880 1.13357 -1.01104 -3.07758 -0.84126 -2.98588 1.23077 1.32895 -1.78794 -2.83728 0.32901 -0.81012 2.35617 1.00555 -1.07526 3.11459 -3.09241 1.10997 -0.98337 -1.02197 -3.10278 1.08707 0.03092 -3.10926 -3.13443 0.00857 3.10776 -0.03286 -0.01003 3.13253 -3.14157 0.00388 -0.00130 -3.13903 -3.14070 0.00438 -0.00010 -3.13819 0.00177 -3.13528 3.14026 0.00321 3.14143 -0.00470 -0.00402 3.13303 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 0.00015 -0.00002 -0.00011 0.00000 0.00019 0.00003 0.00006 0.00008 -0.00007 0.00001 -0.00005 -0.00010 0.00000 -0.00019 0.00014 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00004 0.00007 -0.00005 -0.00001 -0.00013 -0.00005 -0.00011 -0.00019 -0.00005 -0.00022 0.00056 -0.00058 -0.00006 -0.00006 0.00003 0.00005 -0.00029 0.00012 -0.00022 0.00001 0.00047 -0.00010 0.00015 -0.00011 -0.00004 0.00003 -0.00004 0.00011 -0.00014 0.00011 -0.00008 -0.00002 -0.00014 0.00016 -0.00012 -0.00002 0.00014 -0.00012 -0.00004 0.00015 -0.00007 -0.00015 0.00022 -0.00011 0.00019 -0.00008 -0.00073 -0.00055 0.00030 0.00030 0.00017 0.00014 0.00199 0.00190 0.00173 0.00254 0.00244 0.00227 -0.00068 -0.00064 -0.00081 -0.00053 -0.00050 -0.00067 -0.00028 -0.00024 -0.00042 -0.00087 -0.00108 -0.00128 -0.00150 -0.00123 -0.00145 0.00038 0.00056 0.00061 0.00011 0.00029 0.00034 0.00063 0.00081 0.00086 0.00023 0.00003 0.00044 0.00024 0.00007 0.00019 -0.00014 -0.00002 -0.00035 -0.00030 -0.00016 -0.00011 -0.00004 -0.00003 -0.00016 -0.00015 0.00009 0.00012 0.00008 0.00012 0.00001 -0.00002 -0.00004 -0.00007 -0.00009 -0.00003 -0.00007 0.00000 -0.00005 -0.00001 -0.00010 -0.00002 -0.00004 -0.00005 0.00003 -0.00002 0.00004 0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00011 0.00002 0.00032 0.00004 -0.00007 0.00009 -0.00008 -0.00002 0.00030 -0.00019 0.00002 -0.00003 0.00009 0.00006 -0.00020 -0.00014 0.00007 0.00012 -0.00002 0.00001 0.00001 0.00015 0.00004 -0.00012 0.00000 -0.00007 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00005 0.00023 0.00052 0.00049 -0.00012 -0.00015 0.00138 0.00131 0.00137 0.00128 0.00121 0.00127 -0.00026 -0.00030 -0.00041 0.00005 0.00001 -0.00010 -0.00005 -0.00009 -0.00020 0.00001 -0.00024 -0.00021 -0.00047 -0.00035 -0.00061 0.00015 0.00003 0.00008 0.00021 0.00009 0.00014 0.00029 0.00017 0.00022 -0.00020 -0.00040 0.00005 -0.00015 0.00034 0.00036 0.00009 0.00011 -0.00010 -0.00002 0.00008 0.00016 0.00000 0.00003 -0.00002 0.00002 -0.00011 -0.00007 -0.00014 -0.00010 0.00008 0.00005 0.00000 -0.00004 0.00017 -0.00003 0.00008 -0.00002 -0.00015 -0.00001 0.00009 0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00017 0.00013 -0.00001 -0.00001 0.00005 0.00006 -0.00003 -0.00004 0.00006 -0.00004 0.00000 -0.00002 -0.00003 0.00020 -0.00014 -0.00012 -0.00012 0.00048 -0.00060 0.00024 -0.00025 0.00006 0.00002 -0.00020 0.00019 -0.00043 -0.00013 0.00055 0.00002 0.00014 -0.00010 -0.00003 0.00018 0.00001 -0.00001 -0.00014 0.00004 -0.00008 0.00001 -0.00013 0.00012 -0.00011 0.00001 0.00010 -0.00009 -0.00007 0.00016 -0.00002 -0.00020 0.00022 -0.00008 0.00019 -0.00011 -0.00068 -0.00032 0.00082 0.00078 0.00005 -0.00001 0.00337 0.00321 0.00309 0.00382 0.00365 0.00354 -0.00093 -0.00094 -0.00122 -0.00048 -0.00048 -0.00077 -0.00033 -0.00034 -0.00062 -0.00085 -0.00133 -0.00149 -0.00197 -0.00158 -0.00206 0.00053 0.00059 0.00069 0.00032 0.00038 0.00048 0.00092 0.00098 0.00109 0.00002 -0.00036 0.00048 0.00010 0.00041 0.00055 -0.00005 0.00009 -0.00045 -0.00031 -0.00008 0.00005 -0.00004 0.00000 -0.00018 -0.00014 -0.00002 0.00005 -0.00005 0.00001 0.00009 0.00003 -0.00004 -0.00011 2.67015 1.86858 2.68334 1.86363 2.64205 1.87767 2.79101 1.93769 1.93849 2.98087 2.87185 2.09324 2.10487 2.90998 2.09645 2.69065 2.68462 2.08412 2.09578 2.08423 2.66835 2.65228 2.07521 2.68528 2.65229 2.06399 1.92882 1.95249 1.89314 2.00985 1.98653 1.95483 2.00449 1.87603 1.88115 1.91660 1.93810 1.83915 1.97219 1.90096 1.87237 1.94154 1.89024 1.88323 2.11581 2.11782 2.04932 1.91892 1.92823 1.93897 1.88651 1.90385 1.88621 2.13555 2.01804 2.12960 2.11210 2.07543 2.09565 2.19367 1.98679 2.10272 2.08417 2.09970 2.09930 2.09866 2.09611 2.08841 0.07124 -3.07131 -0.00225 3.13601 0.00423 3.14120 1.04844 -3.06773 -1.03365 -1.24289 0.92412 2.95820 -3.01177 1.12680 -0.94002 1.13309 -1.01153 -3.07835 -0.84160 -2.98621 1.23015 1.32810 -1.78927 -2.83877 0.32705 -0.81170 2.35411 1.00608 -1.07467 3.11528 -3.09208 1.11035 -0.98288 -1.02105 -3.10180 1.08815 0.03095 -3.10962 -3.13395 0.00866 3.10817 -0.03231 -0.01009 3.13262 3.14116 0.00357 -0.00139 -3.13898 -3.14074 0.00439 -0.00027 -3.13833 0.00175 -3.13523 3.14021 0.00322 3.14152 -0.00467 -0.00406 3.13293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.007695 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.418568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 9 24 11 25 13 26 6 21 22 6 7 14 15 8 16 9 10 17 18 19 12 11 20 13 13 23 1.4129 0.9888 1.4199 0.9862 1.3982 0.9936 1.4769 1.0254 1.0258 1.5774 1.5197 1.1077 1.1139 1.5399 1.1094 1.4239 1.4206 1.1029 1.109 1.1029 1.412 1.4035 1.0982 1.421 1.4036 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 11 13 6 6 21 6 6 6 7 7 14 4 4 4 5 5 8 5 5 9 6 6 6 17 17 18 1 1 7 7 7 11 2 2 10 9 9 13 3 3 11 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 26 21 22 22 7 14 15 14 15 15 5 8 16 8 16 16 9 10 10 17 18 19 18 19 19 7 12 12 11 20 20 10 13 13 13 23 23 11 12 12 110.5145 111.8708 108.4573 115.1639 113.8269 112.0105 114.8217 107.5226 107.7682 109.8276 111.0419 105.3746 113.0091 108.906 107.3036 111.2496 108.2716 107.9002 121.2189 121.3477 117.419 109.936 110.4788 111.0952 108.0975 109.0802 108.0766 122.3573 115.6324 122.0103 121.0211 118.9127 120.0663 125.6935 113.8384 120.4679 119.4155 120.3154 120.2687 120.2488 120.0871 119.6636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 26 26 21 21 21 22 22 22 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 4 4 4 5 5 5 16 16 16 5 5 10 10 5 5 9 9 1 1 7 7 7 7 20 20 2 2 10 10 9 9 23 1 1 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 11 11 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 12 10 13 11 12 5 8 16 5 8 16 4 8 16 4 8 16 4 8 16 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 12 1 12 11 20 11 20 13 23 13 23 2 13 2 13 3 12 3 12 3 11 3 4.121 -175.9549 -0.176 179.6353 0.2395 179.9778 59.8779 -175.9516 -59.4011 -71.4312 52.7392 169.2897 -172.5081 64.6146 -53.7893 64.9487 -57.9286 -176.3325 -48.2009 -171.0782 70.5178 76.1435 -102.4412 -162.5642 18.8511 -46.4167 134.9986 57.6138 -61.6077 178.4529 -177.1819 63.5966 -56.3428 -58.5547 -177.7762 62.2844 1.7718 -178.1475 -179.5899 0.4909 178.0617 -1.8826 -0.5748 179.4809 180.0011 0.2223 -0.0746 -179.8533 -179.9491 0.2511 -0.0055 -179.8053 0.1013 -179.6382 179.9235 0.1841 179.9908 -0.2694 -0.2304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514266 0.000000 4.759860 2.779564 0.000000 4.235427 7.007968 7.774436 0.000000 2.856396 4.873286 5.644884 2.456779 0.000000 3.529026 5.600904 6.422085 1.466048 1.540382 0.000000 2.396897 3.647758 4.141899 3.779268 1.503032 2.548202 0.000000 4.836785 5.391095 6.760158 2.427626 2.554170 1.528731 3.279052 0.000000 1.362509 4.151809 3.655210 4.460908 2.510376 3.377314 1.389838 4.365596 0.000000 3.665795 2.381085 3.663885 4.707532 2.492550 3.359064 1.389987 3.493037 2.415976 0.000000 4.152075 1.362205 2.394313 5.982848 3.777394 4.590251 2.407341 4.694939 2.789646 1.394843 0.000000 2.378831 3.663802 2.381032 5.790816 3.789254 4.603625 2.407344 5.375793 1.394887 2.789757 2.415912 0.000000 3.653908 2.394214 1.362124 6.440623 4.282776 5.101567 2.779818 5.512858 2.416017 2.416016 1.394825 1.394894 0.000000 3.831256 4.875352 6.089735 2.864934 1.099745 2.172760 2.134420 2.667972 3.346760 2.621144 3.987948 4.498316 4.752529 0.000000 2.533975 5.669437 6.101315 2.554203 1.098265 2.191646 2.134509 3.470129 2.658921 3.326318 4.489991 4.020751 4.765706 1.723332 0.000000 3.141894 5.674759 6.106261 2.076381 2.177712 1.096373 2.676397 2.146058 3.111902 3.579772 4.587927 4.232968 4.858111 3.067197 2.690127 0.000000 5.531318 6.258693 7.557071 2.650289 3.505658 2.175431 4.244712 1.096163 5.193050 4.494188 5.606590 6.180866 6.358987 3.696240 4.308510 2.498257 0.000000 5.459478 5.605745 7.280233 2.740060 2.799714 2.185351 3.698290 1.095795 4.944956 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6.253779 7.085693 0.000000 0.970172 5.931144 5.520994 3.342830 2.408685 2.831372 2.469873 4.263451 1.930348 3.841478 4.590533 3.169059 4.326309 3.445657 1.997270 2.477893 4.880235 4.889439 4.485720 4.562062 2.838943 3.994673 3.524487 0.000000 5.900240 0.972678 3.737727 6.794227 4.761310 5.429438 3.767216 5.011625 4.557334 2.383636 1.914720 4.330539 3.194015 4.578293 5.640503 5.657654 5.882494 5.074138 4.134822 2.191262 7.274802 6.885452 5.297371 6.185108 0.000000 5.530494 2.261546 0.973097 8.187718 6.025491 6.787010 4.548109 6.925746 4.322299 3.781073 2.393193 3.180103 1.906684 6.334861 6.592314 6.557200 7.728131 7.366712 6.067832 4.487745 8.349304 8.570792 3.563247 6.226477 3.228551 0.000000 1.4106395 0.4780991 0.3786084 -9.95906 -9.95601 -9.93618 -9.90579 -9.90477 -9.90409 -9.89450 -9.88592 -1.00800 -0.98876 -0.97983 -0.82979 -0.78658 -0.71800 -0.68039 -0.66994 -0.63240 -0.59234 -0.56238 -0.54134 -0.52214 -0.50360 -0.47952 -0.45751 -0.42251 -0.42040 -0.40393 -0.39338 -0.39032 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41.55204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80365 -18.78808 -18.78563 -13.97805 -9.96131 -9.95906 -9.95601 -9.93618 -9.90579 -9.90477 -9.90409 -9.89450 -9.88592 -1.00800 -0.98876 -0.97983 -0.82979 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2.431128 2.451852 1.420961 1.403552 0.000000 4.023108 5.075141 6.247214 2.817581 1.107698 2.183420 2.163008 2.767986 3.453287 2.665602 4.060946 4.632951 4.874107 0.000000 2.783942 5.841956 6.271090 2.697016 1.113853 2.191163 2.183084 3.510073 2.807399 3.377103 4.567791 4.177935 4.895414 1.766889 0.000000 2.841202 6.208946 6.362599 2.094440 2.194604 1.109413 2.804558 2.156930 3.051895 3.943791 4.935731 4.269528 5.075093 3.090057 2.573014 0.000000 5.124953 6.506185 7.342200 2.684951 3.531220 2.178499 4.136939 1.102875 4.858750 4.607084 5.603665 5.826156 6.150828 3.790086 4.345498 2.478163 0.000000 5.302495 5.688969 7.070664 2.728041 2.851399 2.190059 3.576468 1.109046 4.729260 3.731544 4.923372 5.732859 5.813582 2.592130 3.799520 3.087715 1.790591 0.000000 4.322694 4.716822 5.652767 3.423393 2.799336 2.193241 2.803937 1.102900 3.623186 2.960976 3.841401 4.388394 4.478483 3.083118 3.842320 2.520230 1.796652 1.790374 0.000000 4.650449 2.789556 4.614393 4.852951 2.762951 3.717172 2.175427 3.482877 3.427718 1.098174 2.172632 3.925442 3.447146 2.419725 3.658481 4.343779 4.544368 3.304069 3.006444 0.000000 4.321164 7.844428 8.330660 1.025372 2.831084 2.126130 4.215371 3.390874 4.755701 5.351622 6.612494 6.151692 6.958742 3.210207 2.555071 2.452121 3.633985 3.702934 4.269258 5.424425 0.000000 5.268571 7.474051 8.479814 1.025796 2.900031 2.111278 4.327311 2.657227 5.272144 5.089817 6.441963 6.600803 7.102241 2.763122 3.133515 2.981554 2.933948 2.495867 3.696038 4.837737 1.700600 0.000000 2.595706 4.549822 2.668371 6.677160 4.742408 5.380749 3.465789 5.915220 2.177971 3.919464 3.435878 1.092218 2.169865 5.590284 4.900350 4.849245 6.568059 6.667588 5.253913 5.017621 6.753413 7.390577 0.000000 0.988829 6.103231 5.641918 3.646093 2.471205 2.859842 2.537775 4.156974 1.988283 3.940315 4.686165 3.232413 4.411845 3.532170 2.064619 2.337938 4.751472 4.891756 4.210902 4.672586 3.396895 4.474201 3.566197 0.000000 6.137017 0.986202 3.685235 7.233944 5.094569 5.969368 4.023512 5.489680 4.728520 2.615854 2.007995 4.436092 3.237758 4.887380 5.922980 6.380437 6.406823 5.379401 4.673424 2.479620 7.826970 7.259117 5.381105 6.488259 0.000000 5.607972 2.146066 0.993630 8.419455 6.158372 6.979855 4.661415 6.829767 4.386024 3.843109 2.445258 3.239052 1.954977 6.480587 6.749411 6.899822 7.614876 7.194246 5.858787 4.551646 8.823762 8.798092 3.628863 6.363985 3.106569 0.000000 1.4308728 0.4467830 0.3699213 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5089 LenP2D= 17465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.39D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.062584553587 -630.143597341125 -0.081012787538 -630.339749017586 -0.196151676461 -630.348151272190 -0.008402254604 -630.353167460019 -0.005016187829 -630.354002451967 -0.000834991948 -630.354031786234 -0.000029334266 -630.354035157073 -0.000003370840 -630.354068106704 -0.000032949631 -630.354068197994 -0.000000091290 -630.354068326553 -0.000000128559 -630.354068425240 -0.000000098687 -630.354068429708 -0.000000004467 -630.354068430010 -0.000000000302 -630.354068430030 -0.000000000020 -630.354068430033 -0.000000000003 -630.354068430 16 6.283899029416e+02 -3.096634820622e+03 1.026377897651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95501084e-01 1.27944140e+00 7.27711637e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001435266 -0.035963968 -0.003382254 -0.038255688 0.018731482 -0.005325478 -0.023077973 -0.012404909 -0.007745362 0.012495402 -0.003674586 -0.003279074 -0.012023961 0.001245244 0.005894584 0.006863487 0.004411023 0.002614009 0.024036337 0.015656787 0.012703889 -0.004491688 0.001151053 -0.006554662 -0.019459136 0.014640076 -0.005133839 -0.008322186 -0.004439184 -0.002941233 0.032736085 -0.006049437 0.005726488 -0.004972028 -0.011687712 -0.002068258 0.010125506 -0.006966223 0.002139341 0.002571332 0.006109770 0.001282916 0.005694852 -0.007957688 0.000117665 -0.003380711 -0.003686153 -0.005843332 0.004262336 -0.001629468 -0.002815691 0.002445445 0.002809978 0.006856868 -0.007014488 0.002247712 -0.000539621 0.003786383 0.005785309 0.002698773 0.004417502 -0.012608159 -0.001758647 0.007594545 0.009411068 0.005951871 -0.002738625 -0.002682379 -0.001442868 0.015681117 -0.000058986 0.000007234 0.001458562 0.013202713 0.002946978 -0.011867673 0.014406636 -0.000110298 0.038255688 0.010811896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.374912333024 -630.374938330273 -0.000025997249 -630.374937914766 0.000000415507 -630.374938641836 -0.000000727071 -630.374938676745 -0.000000034909 -630.374938689405 -0.000000012660 -630.374938689791 -0.000000000386 -630.374938689844 -0.000000000053 -630.374938689848 -0.000000000003 -630.374938690 9 6.273731939313e+02 -3.069072974425e+03 1.013414630980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805399 -18.787945 -18.784201 -13.977814 -9.965757 -9.965321 -9.962969 -9.938792 -9.915600 -9.914969 -9.910814 -9.899665 -9.884517 -0.984792 -0.965059 -0.957179 -0.811366 -0.778392 -0.710957 -0.677526 -0.662674 -0.624699 -0.580642 -0.556831 -0.533038 -0.507340 -0.490208 -0.468628 -0.452977 -0.420867 -0.411487 -0.397113 -0.389622 -0.377568 -0.372963 -0.367080 -0.345362 -0.336026 -0.330484 -0.318239 -0.312222 -0.310568 -0.305186 -0.299878 -0.293799 -0.256043 -0.204669 -0.186533 -0.170736 -0.033954 -0.014609 0.010264 0.021317 0.064919 0.066950 0.095208 0.103936 0.106892 0.113626 0.116609 0.136645 0.144933 0.148442 0.156248 0.165197 0.174610 0.180274 0.187840 0.196859 0.197044 0.212846 0.217796 0.228853 0.260091 0.270826 0.277303 0.289157 0.299839 0.309187 0.329781 0.337006 0.342459 0.350731 0.362523 0.365046 0.376040 0.384888 0.394646 0.403985 0.421129 0.421958 0.426577 0.433900 0.462211 0.480916 0.487494 0.493727 0.505532 0.518782 0.534031 0.548504 0.563289 0.584277 0.607712 0.624955 0.628998 0.674702 0.677077 0.699047 0.724252 0.739417 0.746977 0.760574 0.776120 0.839466 0.854775 0.879725 0.880852 0.922694 0.946407 0.949948 0.968814 0.974240 0.976140 1.010451 1.012858 1.038288 1.053156 1.095822 1.104198 1.117413 1.123579 1.140288 1.155320 1.191895 1.275459 1.294693 1.340653 1.392746 1.459671 1.655826 1.753775 1.772219 22.272881 22.503818 22.548849 22.591173 22.638499 22.651081 22.672498 22.698870 22.784346 31.472212 41.493494 41.525707 41.544265 29.117505 29.116850 29.116964 22.049407 15.955990 15.955642 15.956396 15.961397 15.955168 15.954375 15.956554 15.953464 15.956478 2.499476 2.570420 2.678476 1.714603 1.636987 1.599802 1.791594 1.674341 1.532332 1.696051 1.616486 1.359464 1.815794 1.784795 1.490204 1.266612 1.360475 1.300019 1.331714 1.453492 1.310395 1.353804 1.662410 1.509858 1.588994 1.431158 1.877952 1.678505 1.933646 1.760738 1.562757 1.841344 1.749114 1.659358 1.742976 1.844260 1.533196 1.860758 1.547270 1.446212 1.725658 1.314027 1.521144 1.559428 1.534181 1.339642 1.259273 1.722613 1.357270 1.472451 1.204635 1.405724 1.935718 1.768789 1.770967 1.467527 1.977441 1.503999 1.369554 1.407204 1.411943 1.303849 1.192001 1.587924 1.444894 1.439838 1.328190 1.535757 1.679463 1.702029 1.902618 2.376322 2.065841 1.957753 1.909977 2.033498 1.968717 2.048138 2.060185 2.347944 2.129848 1.914550 2.046028 2.220406 1.800559 2.076672 1.919465 2.250914 2.277615 2.577037 2.261803 2.946841 2.385464 2.482960 2.479583 2.498921 2.401330 2.396104 2.240298 2.570432 2.474328 2.592599 3.101269 3.123029 2.799939 2.933369 3.132154 3.022029 2.737927 2.820793 2.805039 2.879324 2.881147 2.895751 2.804136 2.634683 2.723649 2.684326 2.733674 2.882125 2.740982 2.810963 2.761691 3.016590 2.813715 2.928390 3.139096 4.997149 5.099660 5.084469 57.408585 57.414108 57.410734 57.407073 57.394015 57.384164 57.393714 57.395891 57.384647 80.072973 105.847679 105.843960 105.844320 6.273731939313D+02 PT1446.400S Sat Jul 1 11:35:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C H H H H H H H H H H H H H 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0.03413 -0.00121 -0.00089 0.00266 0.00392 0.00250 0.00266 0.33575 -0.14714 0.53360 0.13263 1.08896 0.42621 -0.00933 0.09255 -0.23155 0.26849 -0.07057 -0.53988 -0.12746 -0.03711 0.57254 0.36281 -0.08003 0.20044 0.32628 -0.23897 0.34142 -0.15866 -0.06085 0.13831 0.12259 0.15776 0.18524 0.15017 0.36776 -0.13879 -0.33422 -0.15301 0.25741 0.02264 0.02843 0.14741 -0.02581 -0.25377 0.34903 0.16334 -0.16470 0.07031 0.15910 -0.22953 0.12255 0.05871 -0.10235 -0.24621 0.17625 -0.09598 0.09991 0.07148 0.08577 -0.03748 0.12790 0.19437 0.03115 0.30590 -0.38945 -0.17209 0.43512 -0.08404 -0.06043 -0.02240 1.17829 1.25169 0.49423 -0.24850 0.37794 0.02120 0.34265 0.06140 -0.26069 -0.44189 0.43122 -0.63965 -0.32445 -0.89349 0.15393 0.97400 -0.50035 -0.27950 0.21677 -0.00980 0.30810 -0.05238 0.19628 0.10212 0.02765 0.35847 0.19803 -0.32721 -0.00895 0.02418 0.01772 0.00007 -0.00301 -0.00255 0.00637 -0.04619 -0.01210 -0.00215 0.00179 -0.00982 -0.00140 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85944 0.94789 0.90231 1.04740 1.12936 1.27666 0.25265 0.37917 0.49188 1.13225 0.85954 0.93922 0.90269 1.16024 1.01912 1.28572 0.42922 0.26265 0.50064 1.13230 0.85945 0.94819 0.90030 1.02356 1.15036 1.28254 0.28091 0.35051 0.50373 1.15931 0.83118 0.83293 0.76070 0.98199 0.94533 1.15056 0.28363 0.13443 0.46689 1.17431 0.81410 0.72006 0.69914 0.86340 0.91440 0.88323 0.11238 0.30182 0.16650 1.17443 0.81419 0.73379 0.53816 0.77629 0.90921 0.87361 0.01862 0.17650 0.07720 1.17430 0.81406 0.74297 0.37750 0.88780 0.88281 0.84044 -0.10523 -0.23933 0.13204 1.17425 0.81431 0.72586 0.68915 0.93478 0.86258 0.91196 0.24155 0.13813 0.20707 1.17443 0.81392 0.76517 0.37953 0.89084 0.79714 0.84600 0.02491 0.03743 0.18069 1.17431 0.81408 0.74117 0.55011 0.89487 0.91109 0.83427 0.12756 0.21556 0.27550 1.17434 0.81403 0.76073 0.31658 0.87826 0.79930 0.88380 0.03357 0.01631 0.18507 1.17426 0.81411 0.74353 0.55090 0.89524 0.91978 0.84083 0.13419 0.15822 0.24094 1.17439 0.81401 0.76946 0.32612 0.77537 0.93856 0.83625 0.00674 0.01367 0.17076 0.51295 0.26485 0.51247 0.28751 0.51838 0.25577 0.50910 0.24677 0.50977 0.30316 0.50988 0.25227 0.51338 0.25844 0.50413 0.23496 0.50170 0.23830 0.50633 0.22088 0.48579 0.16025 0.48012 0.14995 0.47301 0.14447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.419066 -0.491311 -0.431852 -0.546945 -0.649324 -0.092001 0.492637 -0.699636 0.089950 -0.538514 0.138011 -0.472002 0.174660 0.222196 0.200019 0.225849 0.244126 0.187067 0.237852 0.228180 0.260909 0.259994 0.272798 0.353957 0.369929 0.382515 0.00000 9.45289240e-01 1.29264610e+00 1.18393692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4027 3.2856 3.0093 5.0620 -80.5095 -70.8988 -79.5359 -8.1880 5.3980 1.9549 -3.5281 6.0826 -2.5545 -8.1880 5.3980 1.9549 -31.8035 20.6580 3.2237 -8.9937 4.4220 40.3442 -5.0266 0.8545 17.7593 -5.3763 -2851.6618 -737.3714 -270.2075 -63.1262 138.6019 -25.9253 0.6993 -20.1967 -32.1423 -512.7412 -507.7819 -164.4770 -15.7992 -4.8677 7.6183 0 -630.3749387 9.942E-9 2.22E-5 -2.6230626,4.5222668,-1.8992043,-6.0876002,4.0133004,1.4533865 C01 [X(C9H13N1O3)] 0.9452892 1.2926461 1.1839369 @ 0.000017444 -0.000004853 0.000007709 0.000000173 0.000002932 0.000035026 0.000063264 0.000039066 0.000036021 -0.000007840 0.000010073 0.000025377 0.000000137 -0.000012337 -0.000017130 0.000003134 0.000012013 0.000001544 -0.000005543 -0.000055344 -0.000020262 0.000010020 -0.000021564 0.000011751 0.000034573 0.000040408 -0.000007562 -0.000005902 0.000038419 0.000056265 -0.000000172 -0.000025180 -0.000006666 -0.000027096 0.000021127 -0.000005119 -0.000066822 -0.000039409 -0.000036774 0.000006693 0.000007073 -0.000023279 -0.000008999 0.000001993 0.000018926 0.000033505 0.000011566 -0.000008531 -0.000009788 0.000026516 -0.000000378 -0.000001051 0.000003054 0.000000255 -0.000018576 0.000009379 0.000003409 -0.000000720 -0.000008675 -0.000002802 0.000009477 0.000005313 -0.000036183 -0.000008995 -0.000018428 0.000002426 0.000016610 -0.000007983 -0.000006319 -0.000013671 -0.000007032 -0.000024856 -0.000004447 -0.000007661 -0.000000439 -0.000015411 -0.000020464 -0.000002411 170.10119999999995 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000126234 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11778.inp" -scrdir="/scratch/" chk=000126234-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000074 0.044657 0.016907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.360092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.9102013499 156 364 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.622865 0.000000 4.817861 2.700713 0.000000 4.453641 7.313953 8.003719 0.000000 2.969943 5.075750 5.773632 2.547662 0.000000 3.444835 5.960804 6.567095 1.476889 1.577396 0.000000 2.485417 3.795453 4.254330 3.907379 1.519741 2.609691 0.000000 4.512404 5.609714 6.582807 2.454868 2.572990 1.539921 3.155525 0.000000 1.412894 4.215171 3.712296 4.631351 2.565228 3.350171 1.423921 4.063488 0.000000 3.749337 2.512293 3.727336 4.880917 2.563957 3.577971 1.420570 3.577308 2.430746 0.000000 4.211242 1.419917 2.444540 6.161841 3.855262 4.778135 2.458251 4.674359 2.800293 1.403542 0.000000 2.390828 3.684486 2.427448 5.979062 3.872379 4.624553 2.480479 5.071583 1.411996 2.827281 2.441959 0.000000 3.686489 2.380376 1.398193 6.635246 4.375499 5.214972 2.856156 5.327601 2.431128 2.451852 1.420961 1.403552 0.000000 4.023108 5.075141 6.247214 2.817581 1.107698 2.183419 2.163008 2.767986 3.453287 2.665601 4.060946 4.632951 4.874107 0.000000 2.783943 5.841956 6.271091 2.697016 1.113852 2.191163 2.183085 3.510073 2.807399 3.377104 4.567791 4.177936 4.895414 1.766889 0.000000 2.841202 6.208946 6.362600 2.094440 2.194604 1.109412 2.804558 2.156930 3.051896 3.943791 4.935731 4.269528 5.075093 3.090057 2.573014 0.000000 5.124953 6.506185 7.342200 2.684951 3.531220 2.178499 4.136938 1.102875 4.858751 4.607084 5.603665 5.826157 6.150828 3.790086 4.345498 2.478163 0.000000 5.302494 5.688969 7.070664 2.728040 2.851398 2.190059 3.576467 1.109046 4.729260 3.731543 4.923372 5.732859 5.813582 2.592129 3.799519 3.087715 1.790592 0.000000 4.322693 4.716822 5.652767 3.423393 2.799336 2.193240 2.803937 1.102900 3.623186 2.960976 3.841400 4.388394 4.478483 3.083118 3.842320 2.520230 1.796652 1.790374 0.000000 4.650450 2.789556 4.614393 4.852951 2.762951 3.717172 2.175427 3.482878 3.427718 1.098174 2.172633 3.925442 3.447146 2.419725 3.658481 4.343779 4.544368 3.304069 3.006444 0.000000 4.321164 7.844428 8.330661 1.025372 2.831084 2.126130 4.215372 3.390873 4.755701 5.351622 6.612495 6.151692 6.958742 3.210208 2.555071 2.452121 3.633985 3.702933 4.269258 5.424426 0.000000 5.268572 7.474051 8.479814 1.025796 2.900032 2.111278 4.327312 2.657227 5.272144 5.089818 6.441964 6.600804 7.102242 2.763123 3.133515 2.981555 2.933949 2.495867 3.696039 4.837738 1.700600 0.000000 2.595707 4.549822 2.668370 6.677160 4.742409 5.380749 3.465789 5.915221 2.177972 3.919464 3.435878 1.092217 2.169865 5.590284 4.900350 4.849246 6.568059 6.667588 5.253913 5.017622 6.753413 7.390577 0.000000 0.988829 6.103230 5.641918 3.646093 2.471205 2.859842 2.537775 4.156974 1.988283 3.940315 4.686166 3.232414 4.411845 3.532169 2.064619 2.337938 4.751472 4.891755 4.210902 4.672587 3.396895 4.474201 3.566198 0.000000 6.137017 0.986203 3.685235 7.233943 5.094569 5.969367 4.023512 5.489680 4.728520 2.615854 2.007994 4.436092 3.237758 4.887379 5.922980 6.380437 6.406823 5.379401 4.673423 2.479620 7.826969 7.259117 5.381105 6.488259 0.000000 5.607972 2.146066 0.993630 8.419454 6.158372 6.979854 4.661415 6.829767 4.386024 3.843109 2.445258 3.239051 1.954977 6.480587 6.749411 6.899822 7.614876 7.194245 5.858787 4.551646 8.823762 8.798093 3.628863 6.363986 3.106569 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:8,5,10,12,6,7,9,11,13,4,1,2,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:26OOONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s7;s2s10;s9;s3s11s12;s5;s5;s6;s8;s8;s8;s10;s4;s4;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4308728 0.4467830 0.3699213 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5089 LenP2D= 17465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.39D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.101438375918 -630.168209768425 -0.066771392507 -630.356608666639 -0.188398898214 -630.367595840920 -0.010987174281 -630.374073404227 -0.006477563306 -630.374986823657 -0.000913419430 -630.375023695013 -0.000036871356 -630.375027786059 -0.000004091047 -630.374961134688 0.000066651371 -630.374961195378 -0.000000060690 -630.374961329519 -0.000000134142 -630.374961432240 -0.000000102721 -630.374961437364 -0.000000005124 -630.374961437934 -0.000000000570 -630.374961437963 -0.000000000029 -630.374961437974 -0.000000000011 -630.374961438 16 6.273732100759e+02 -3.069072884989e+03 1.013414512125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.09D+02 1.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 9.10D+01 2.09D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 3.58D-01 6.88D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 3.66D-04 2.51D-03. 45 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 3.99D-08 2.18D-05. 5 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 3.01D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.08D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.035 6.264 119.336 -11.809 6.912 72.140 286.235 21.695 239.494 -34.693 25.414 115.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.100S Sat Jul 1 11:40:18 2017 -18.80540 -18.78794 -18.78420 -13.97782 -9.96576 -9.96533 -9.96297 -9.93879 -9.91560 -9.91497 -9.91081 -9.89967 -9.88452 -0.98479 -0.96506 -0.95718 -0.81137 -0.77840 -0.71096 -0.67753 -0.66268 -0.62470 -0.58065 -0.55683 -0.53304 -0.50734 -0.49021 -0.46863 -0.45298 -0.42087 -0.41149 -0.39711 -0.38962 -0.37757 -0.37297 -0.36708 -0.34536 -0.33603 -0.33048 -0.31824 -0.31222 -0.31057 -0.30519 -0.29988 -0.29380 -0.25604 -0.20467 -0.18654 -0.17074 -0.03396 -0.01461 0.01026 0.02132 0.06492 0.06695 0.09521 0.10394 0.10689 0.11363 0.11661 0.13665 0.14493 0.14844 0.15626 0.16519 0.17461 0.18027 0.18783 0.19686 0.19705 0.21285 0.21778 0.22884 0.26006 0.27083 0.27731 0.28915 0.29982 0.30919 0.32975 0.33700 0.34246 0.35073 0.36253 0.36505 0.37606 0.38489 0.39462 0.40398 0.42115 0.42197 0.42657 0.43391 0.46223 0.48092 0.48749 0.49373 0.50555 0.51877 0.53408 0.54852 0.56328 0.58427 0.60769 0.62496 0.62900 0.67470 0.67707 0.69904 0.72426 0.73942 0.74697 0.76059 0.77611 0.83947 0.85477 0.87972 0.88085 0.92270 0.94640 0.94995 0.96882 0.97424 0.97615 1.01046 1.01284 1.03829 1.05314 1.09581 1.10420 1.11741 1.12354 1.14026 1.15530 1.19190 1.27546 1.29469 1.34067 1.39277 1.45968 1.65582 1.75377 1.77221 22.27288 22.50382 22.54885 22.59117 22.63850 22.65109 22.67250 22.69887 22.78434 31.47221 41.49349 41.52571 41.54427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.419048 -0.491304 -0.431844 -0.546949 -0.648970 -0.092039 0.492364 -0.699627 0.090022 -0.538377 0.137943 -0.471964 0.174613 0.222115 0.199955 0.225829 0.244119 0.187062 0.237849 0.228156 0.260912 0.259991 0.272797 0.353941 0.369940 0.382515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.065107 -0.121364 -0.049329 -0.026046 -0.226900 0.133790 0.492364 -0.030597 0.090022 -0.310221 0.137943 -0.199167 0.174613 0.00000 8.83520371e-01 -1.49101832e+00 -9.80995179e-01 1.61034508e+02 6.26445620e+00 1.19335711e+02 -1.18090665e+01 6.91179501e+00 7.21404180e+01 -13.0681 -10.8054 -0.0007 0.0004 0.0008 8.7179 44.2904 58.3014 65.7387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7840 58.2355 65.6188 138.5335 197.9396 212.5026 217.7313 235.5201 262.1579 274.8297 284.5989 299.9286 314.4098 338.5540 376.8861 415.7975 429.9204 446.3648 458.2067 484.4060 526.8080 571.6722 590.2815 652.9510 694.3854 714.5970 742.7803 810.9524 822.0443 848.2830 860.7484 889.9928 935.8370 989.5806 1059.3528 1072.2964 1107.9100 1118.1902 1133.5771 1159.2296 1175.5444 1217.8077 1223.8854 1237.6396 1281.0751 1295.5639 1324.9773 1339.9374 1359.5063 1386.0057 1411.7317 1450.6941 1470.2490 1471.8773 1482.2233 1514.9896 1613.8452 1637.0304 1644.8059 2925.6977 2968.9217 2977.2534 3019.2942 3072.5737 3106.4408 3111.7737 3189.7493 3443.1153 3526.6513 3572.3737 3587.1606 3628.1587 2.9571 4.3167 4.3880 7.1215 2.4182 1.3539 1.2389 1.0844 2.5459 4.0537 4.5039 1.3384 2.9035 4.2703 3.2384 3.1382 3.1202 2.2309 4.0151 1.1284 3.6737 1.6453 3.6872 7.7930 4.9940 3.9982 5.6736 1.8282 2.8376 2.3276 1.5046 1.4978 1.8505 1.3869 3.9283 1.6441 2.3285 1.4981 1.8286 1.3270 1.6083 1.7998 1.7547 1.5216 1.3976 1.5814 1.5333 2.4058 1.4319 1.2771 4.2265 2.5631 1.1098 1.0534 1.2299 3.9191 6.6509 1.0999 7.1529 1.0677 1.0569 1.0682 1.0930 1.0925 1.1005 1.0913 1.0928 1.0444 1.0648 1.0977 1.0653 1.0666 0.0033 0.0086 0.0111 0.0805 0.0558 0.0360 0.0346 0.0354 0.1031 0.1804 0.2149 0.0709 0.1691 0.2884 0.2710 0.3197 0.3398 0.2619 0.4967 0.1560 0.6007 0.3168 0.7570 1.9576 1.4187 1.2029 1.8443 0.7084 1.1298 0.9868 0.6568 0.6990 0.9549 0.8002 2.5974 1.1138 1.6840 1.1037 1.3844 1.0507 1.3094 1.5726 1.5486 1.3732 1.3514 1.5639 1.5859 2.5449 1.5593 1.4455 4.9629 3.1781 1.4135 1.3446 1.5920 5.2998 10.2060 1.7367 11.4015 5.3846 5.4887 5.5786 5.8707 6.0769 6.2572 6.2259 6.5508 7.2946 7.8029 8.2533 8.0764 8.2726 0.7697 0.4893 1.8714 0.1334 51.2702 70.4240 35.1703 72.6333 8.2657 4.2045 10.5198 90.7338 8.9661 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