Gaussian 09 GINC-KIMIK2030 CBGUSER 000208877 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.07189999999997 0 1 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29363.inp" -scrdir="/scratch/" chk=000208877.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 000208877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 22 11 23 12 24 11 12 7 8 9 10 13 14 11 15 16 12 17 18 19 20 21 1.4302 0.9793 1.3766 0.9963 1.3787 0.9955 1.2068 1.2058 1.5385 1.5534 1.5503 1.5207 1.1141 1.1119 1.4991 1.1138 1.1106 1.4984 1.1118 1.1139 1.095 1.0982 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 12 1 1 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 6 6 6 12 12 17 7 7 7 19 19 20 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 24 7 8 9 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 8 8 5 9 9 113.0348 112.5049 112.6143 102.3801 109.3378 109.6247 112.5372 114.5309 108.227 114.1298 108.3867 108.3877 110.2103 110.2375 105.0713 112.2563 108.9701 111.4049 109.7944 108.1617 106.0627 112.8751 110.5001 109.2854 108.0909 109.7952 106.0649 112.443 110.4877 111.5421 106.9273 108.4497 106.7197 120.0994 110.7493 129.1 119.8807 110.2705 129.7753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 24 24 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 15 15 16 16 6 6 17 17 18 18 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 8 9 4 8 5 9 10 13 14 10 13 14 10 13 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 19 20 21 19 20 21 19 20 21 2 4 2 4 2 4 3 5 3 5 3 5 -176.3259 64.1426 -54.351 3.5705 -178.8037 -3.0376 179.7825 168.2964 -68.4872 45.0439 -74.4365 48.7799 162.311 49.732 172.9484 -73.5205 38.569 160.412 -82.9083 -74.4871 47.3559 164.0356 157.9298 -80.2272 36.4525 -54.0644 67.1044 -176.5473 60.3248 -178.5064 -62.1581 -173.2441 -52.0753 64.273 54.3992 173.7806 -67.6856 -67.8233 51.5581 170.0919 176.6437 -63.9749 54.5589 79.9581 -102.689 -41.4138 135.9392 -156.7258 20.6271 -91.1104 92.0715 146.3628 -30.4554 31.0867 -145.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4408 LenP2D= 15453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00243 0.00276 0.00349 0.00666 0.00778 0.01179 0.01973 0.01998 0.03116 0.03402 0.03633 0.04164 0.04313 0.04627 0.04847 0.05264 0.05405 0.05429 0.05801 0.06538 0.06951 0.08905 0.09373 0.09474 0.12499 0.12745 0.12867 0.14723 0.15782 0.15997 0.16004 0.16033 0.16242 0.17220 0.17628 0.21905 0.22252 0.23521 0.24156 0.25016 0.25230 0.26235 0.27511 0.28525 0.29981 0.31326 0.32050 0.32214 0.32329 0.32361 0.32473 0.32556 0.32862 0.33189 0.33900 0.33959 0.34336 0.41464 0.48383 0.48663 0.49393 0.50453 0.51506 0.88669 1.01683 RFO step: Lambda=-2.68197890D-06. 1 2 3 0.00230938 0.00000606 0.00000000 0.00000411 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78330 1.87462 2.65203 1.88221 2.65251 1.88215 2.36031 2.36036 2.92483 2.96730 2.96723 2.91270 2.08601 2.08670 2.86174 2.08449 2.08744 2.86077 2.08783 2.08390 2.08840 2.08738 2.08783 1.93177 1.90440 1.90483 1.80662 1.91784 1.92003 1.97749 1.97832 1.86357 2.02325 1.87053 1.87097 1.91292 1.91379 1.86565 1.97530 1.91037 1.90162 1.91796 1.85947 1.89710 1.97415 1.90074 1.91028 1.86110 1.91873 1.89688 1.95675 1.91181 1.95376 1.86684 1.90327 1.86726 2.13048 1.95415 2.19847 2.13077 1.95361 2.19881 -3.12013 1.04595 -1.00096 0.03415 -3.12066 -0.02856 3.11319 3.12014 -1.02103 0.97666 -1.08662 1.05539 3.05309 1.04065 -3.10052 -1.10282 0.80504 2.95073 -1.26011 -1.20615 0.93955 3.01189 2.88685 -1.25064 0.82170 -0.83736 1.22852 -2.98318 1.17575 -3.04156 -0.97007 -2.91775 -0.85187 1.21962 1.05420 3.12377 -1.09120 -1.06533 1.00424 3.07246 -3.10820 -1.03863 1.02959 1.48628 -1.66915 -0.65521 2.47254 -2.70744 0.42032 -1.51193 1.62983 2.68248 -0.45895 0.62920 -2.51223 0.00009 0.00015 0.00022 0.00008 0.00021 0.00011 0.00021 0.00018 0.00000 -0.00004 -0.00012 0.00002 0.00010 -0.00003 0.00007 -0.00009 0.00004 0.00016 0.00004 -0.00002 0.00006 -0.00001 -0.00001 -0.00013 -0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00015 0.00009 0.00005 -0.00005 -0.00004 0.00001 0.00008 -0.00001 0.00002 -0.00033 0.00012 0.00019 0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00006 -0.00012 0.00002 0.00011 -0.00016 0.00010 0.00006 -0.00012 0.00002 -0.00003 -0.00011 0.00018 -0.00008 0.00012 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00010 0.00006 0.00004 -0.00006 0.00009 -0.00001 -0.00011 0.00004 0.00003 -0.00002 0.00002 0.00008 0.00002 0.00007 -0.00002 -0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00006 -0.00003 -0.00005 -0.00001 -0.00018 0.00012 -0.00013 0.00017 -0.00013 0.00017 -0.00012 0.00009 -0.00008 0.00013 -0.00010 0.00012 0.00007 -0.00001 -0.00028 0.00003 -0.00002 0.00003 -0.00005 -0.00011 0.00002 0.00017 -0.00016 0.00000 -0.00002 0.00010 0.00008 0.00003 -0.00010 -0.00015 0.00003 0.00001 0.00005 -0.00005 -0.00011 0.00020 -0.00006 -0.00008 -0.00009 -0.00013 0.00029 -0.00045 0.00005 0.00033 -0.00009 -0.00001 0.00004 0.00010 -0.00001 -0.00003 -0.00064 -0.00004 0.00042 0.00007 0.00006 0.00017 -0.00003 0.00005 -0.00018 0.00005 0.00016 -0.00003 0.00043 0.00000 -0.00030 -0.00021 -0.00023 0.00030 -0.00015 0.00018 0.00002 -0.00019 0.00007 0.00014 0.00334 0.00399 0.00349 -0.00270 0.00376 -0.00140 0.00156 -0.00055 -0.00048 -0.00050 -0.00099 -0.00092 -0.00094 -0.00086 -0.00079 -0.00081 -0.00420 -0.00459 -0.00417 -0.00373 -0.00412 -0.00369 -0.00374 -0.00412 -0.00370 -0.00045 -0.00038 -0.00049 -0.00035 -0.00027 -0.00039 -0.00064 -0.00057 -0.00069 -0.00410 -0.00409 -0.00390 -0.00411 -0.00410 -0.00391 -0.00413 -0.00412 -0.00393 -0.00541 0.00135 -0.00496 0.00180 -0.00523 0.00153 -0.00513 -0.00203 -0.00520 -0.00210 -0.00527 -0.00217 0.00037 0.00029 0.00069 0.00008 0.00035 0.00013 0.00038 0.00043 0.00005 -0.00005 -0.00005 0.00019 0.00013 -0.00019 0.00008 -0.00028 0.00015 0.00055 -0.00002 -0.00009 0.00002 0.00005 0.00015 -0.00054 -0.00026 -0.00030 0.00022 0.00041 -0.00042 0.00019 -0.00013 -0.00026 0.00009 -0.00028 -0.00035 0.00053 -0.00045 0.00049 -0.00034 0.00048 0.00037 -0.00049 -0.00038 0.00037 0.00000 -0.00020 0.00036 -0.00049 -0.00030 0.00065 -0.00071 -0.00007 0.00039 0.00012 0.00023 0.00007 -0.00011 -0.00002 0.00014 -0.00013 0.00023 -0.00010 -0.00645 -0.00700 -0.00668 0.00000 0.00071 -0.00101 0.00178 -0.00163 -0.00110 -0.00083 -0.00090 -0.00037 -0.00010 -0.00120 -0.00066 -0.00039 0.00471 0.00420 0.00515 0.00406 0.00355 0.00449 0.00428 0.00377 0.00472 0.00210 0.00135 0.00223 0.00202 0.00127 0.00215 0.00199 0.00124 0.00212 0.00610 0.00575 0.00603 0.00598 0.00564 0.00592 0.00534 0.00500 0.00528 0.00257 0.00332 0.00255 0.00329 0.00259 0.00333 0.00371 0.00664 0.00428 0.00721 0.00395 0.00688 0.00044 0.00028 0.00041 0.00011 0.00034 0.00016 0.00033 0.00032 0.00007 0.00012 -0.00021 0.00019 0.00011 -0.00009 0.00017 -0.00025 0.00005 0.00040 0.00001 -0.00007 0.00008 0.00001 0.00004 -0.00033 -0.00031 -0.00037 0.00013 0.00028 -0.00014 -0.00026 -0.00008 0.00008 0.00000 -0.00028 -0.00031 0.00063 -0.00047 0.00046 -0.00098 0.00044 0.00079 -0.00042 -0.00032 0.00053 -0.00004 -0.00016 0.00018 -0.00044 -0.00015 0.00062 -0.00028 -0.00007 0.00009 -0.00009 0.00000 0.00037 -0.00025 0.00016 0.00016 -0.00033 0.00028 0.00003 -0.00311 -0.00302 -0.00319 -0.00271 0.00447 -0.00241 0.00335 -0.00218 -0.00158 -0.00133 -0.00190 -0.00129 -0.00105 -0.00206 -0.00145 -0.00120 0.00051 -0.00039 0.00098 0.00033 -0.00057 0.00080 0.00054 -0.00035 0.00102 0.00165 0.00097 0.00174 0.00168 0.00100 0.00176 0.00135 0.00067 0.00143 0.00199 0.00166 0.00213 0.00187 0.00154 0.00201 0.00121 0.00088 0.00135 -0.00284 0.00467 -0.00242 0.00509 -0.00265 0.00486 -0.00142 0.00461 -0.00091 0.00511 -0.00132 0.00470 2.78374 1.87490 2.65244 1.88232 2.65285 1.88231 2.36064 2.36068 2.92490 2.96741 2.96702 2.91289 2.08611 2.08660 2.86191 2.08424 2.08749 2.86117 2.08784 2.08382 2.08848 2.08739 2.08787 1.93144 1.90408 1.90446 1.80675 1.91811 1.91989 1.97723 1.97824 1.86365 2.02324 1.87025 1.87066 1.91356 1.91332 1.86611 1.97433 1.91082 1.90241 1.91754 1.85915 1.89764 1.97412 1.90058 1.91046 1.86066 1.91858 1.89750 1.95647 1.91174 1.95385 1.86676 1.90327 1.86763 2.13023 1.95431 2.19862 2.13044 1.95389 2.19884 -3.12324 1.04294 -1.00415 0.03145 -3.11619 -0.03097 3.11653 3.11796 -1.02261 0.97534 -1.08852 1.05410 3.05204 1.03859 -3.10198 -1.10403 0.80555 2.95035 -1.25913 -1.20582 0.93897 3.01269 2.88739 -1.25100 0.82271 -0.83571 1.22949 -2.98144 1.17742 -3.04056 -0.96831 -2.91640 -0.85120 1.22105 1.05619 3.12543 -1.08906 -1.06346 1.00578 3.07447 -3.10699 -1.03775 1.03094 1.48344 -1.66448 -0.65763 2.47764 -2.71009 0.42518 -1.51334 1.63444 2.68157 -0.45384 0.62788 -2.50753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000091 0.009048 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.073588e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 22 11 23 12 24 11 12 7 8 9 10 13 14 11 15 16 12 17 18 19 20 21 1.4729 0.992 1.4034 0.996 1.4036 0.996 1.249 1.249 1.5478 1.5702 1.5702 1.5413 1.1039 1.1042 1.5144 1.1031 1.1046 1.5139 1.1048 1.1028 1.1051 1.1046 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 11 12 1 1 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 6 6 6 12 12 17 7 7 7 19 19 20 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 24 7 8 9 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 8 8 5 9 9 110.6823 109.114 109.139 103.5116 109.8839 110.0094 113.3017 113.3493 106.7746 115.9235 107.1734 107.1987 109.6025 109.6518 106.8938 113.1765 109.4564 108.955 109.8909 106.5397 108.6961 113.1106 108.9043 109.4509 106.633 109.9351 108.6831 112.1134 109.5389 111.9421 106.9623 109.0491 106.9861 122.0676 111.9647 125.9629 122.0839 111.9338 125.9823 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 22 22 22 23 23 24 24 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 15 15 16 16 6 6 17 17 18 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 6 6 6 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 7 8 9 4 8 5 9 10 13 14 10 13 14 10 13 14 11 15 16 11 15 16 11 15 16 12 17 18 12 17 18 12 17 18 19 20 21 19 20 21 19 20 21 2 4 2 4 2 4 3 5 3 5 3 -178.7705 59.9286 -57.3506 1.9568 -178.8004 -1.6363 178.3726 178.7709 -58.5009 55.9588 -62.2588 60.4694 174.9291 59.625 -177.6469 -63.1872 46.1253 169.0646 -72.199 -69.1073 53.832 172.5684 165.4041 -71.6566 47.0798 -47.9774 70.3888 -170.9237 67.3653 -174.2684 -55.5809 -167.1748 -48.8086 69.8789 60.4011 178.9787 -62.5209 -61.0388 57.5387 176.0391 -178.0865 -59.509 58.9914 85.1574 -95.6353 -37.5409 141.6663 -155.1248 24.0825 -86.627 93.3822 153.6948 -26.296 36.0505 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.437421 0.000000 3.832254 6.108645 0.000000 3.220329 2.240032 6.623892 0.000000 3.217385 6.390824 2.238554 6.171631 0.000000 1.430161 3.116065 3.230181 3.413193 3.353512 0.000000 2.314280 3.101267 3.184003 4.249058 4.016523 1.538520 0.000000 2.435096 2.367363 4.569250 2.446579 4.671386 1.553391 2.571401 0.000000 2.436807 4.560814 2.361657 4.589106 2.451771 1.550281 2.598260 2.514533 0.000000 3.709395 3.867979 3.152370 5.297474 4.688690 2.567623 1.520750 3.241837 3.040813 0.000000 2.747910 1.376575 5.752531 1.206848 5.661047 2.534612 3.199745 1.499088 3.830305 4.130188 0.000000 2.892397 5.638276 1.378669 5.717316 1.205812 2.540598 3.103711 3.871152 1.498424 3.568871 5.017013 0.000000 2.609772 2.311365 4.280734 3.828958 4.951456 2.165579 1.114142 2.711847 3.533513 2.173629 2.799511 4.137585 0.000000 2.409083 3.954146 2.860177 4.945077 3.611532 2.163917 1.111874 3.497105 2.945114 2.172266 4.031292 2.893944 1.766861 0.000000 3.363989 2.514015 4.723849 3.215902 5.280987 2.185973 2.715991 1.113811 2.917693 2.846501 2.149119 4.306213 2.852750 3.787908 0.000000 2.908890 3.272464 4.908914 2.633254 4.705198 2.214860 3.522494 1.110573 2.599857 4.109099 2.125676 4.027278 3.790266 4.352884 1.777205 0.000000 2.768357 4.951972 3.233223 4.480767 2.669456 2.201510 3.550461 2.693654 1.111780 4.069687 3.957449 2.125075 4.353052 3.925284 3.255049 2.310979 0.000000 3.391186 4.818089 2.446919 5.130508 3.251101 2.187392 2.868404 2.777581 1.113860 2.724453 4.237315 2.148587 3.826838 3.391619 2.744471 2.870245 1.778234 0.000000 4.128596 3.611093 3.890089 5.073456 5.323278 2.816814 2.187007 2.942910 3.279109 1.094955 3.877440 4.159797 2.591904 3.101377 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 1.13228 0.85947 0.93998 0.91968 1.35131 0.96834 1.14855 0.53072 0.18773 0.40585 1.13232 0.85943 0.95114 0.87408 1.11060 1.20032 1.15464 0.33610 0.41831 0.38156 1.13231 0.85943 0.95051 0.87574 1.10475 1.16281 1.19859 0.32910 0.37052 0.43874 1.13246 0.85922 0.97540 0.82626 1.17331 1.09940 1.13831 0.35275 0.24479 0.39487 1.13246 0.85921 0.97614 0.82585 1.17450 1.15261 1.08296 0.34962 0.27542 0.35963 1.17451 0.81395 0.75169 0.44817 0.85689 0.79107 0.85017 0.01066 -0.02191 0.00017 1.17425 0.81418 0.72273 0.62855 0.94787 0.85448 0.87475 0.19892 0.05207 0.14847 1.17422 0.81408 0.72476 0.67837 0.85897 0.94311 0.90084 0.07341 0.24335 0.15683 1.17421 0.81410 0.72453 0.68226 0.86039 0.95007 0.89331 0.07080 0.26311 0.15270 1.17419 0.81436 0.72244 0.69045 0.93723 0.87994 0.91377 0.23561 0.15066 0.22159 1.17460 0.81387 0.81003 0.20303 0.86557 0.82309 0.76915 0.12411 0.08713 0.13441 1.17460 0.81384 0.81025 0.20867 0.87168 0.81173 0.77685 0.12544 0.05991 0.15302 0.50684 0.23518 0.50914 0.25887 0.50325 0.25488 0.50719 0.25512 0.50628 0.25587 0.50336 0.24388 0.51710 0.27694 0.51344 0.26249 0.51011 0.22343 0.48934 0.16362 0.47031 0.14790 0.47084 0.14823 0.2421 2.7718 -1.0859 2.9867 -68.8968 -78.4972 -67.5829 0.6080 -2.2516 2.3013 2.7622 -6.8383 4.0761 0.6080 -2.2516 2.3013 8.3837 -1.6428 6.8438 7.0693 45.6841 37.6982 1.7197 2.9703 3.3505 9.8849 -1646.0971 -662.2377 -270.1918 -28.4414 -62.5923 -73.6640 -50.2196 -23.3205 -43.0166 -538.4372 -326.7455 -154.0674 -14.1266 -13.1277 -21.7787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724827 0.000000 3.773166 6.251659 0.000000 3.228677 2.321817 6.630835 0.000000 3.211973 6.592203 2.322246 6.130861 0.000000 1.472859 3.243695 3.256681 3.406680 3.388526 0.000000 2.372781 3.210878 3.214066 4.211353 4.167109 1.547755 0.000000 2.491607 2.419226 4.648399 2.464742 4.641032 1.570226 2.604592 0.000000 2.493488 4.648594 2.418564 4.638478 2.464507 1.570191 2.605274 2.520766 0.000000 3.811161 3.638369 3.550115 5.142358 5.063483 2.618606 1.541335 3.197091 3.172800 0.000000 2.880528 1.403392 5.819748 1.249023 5.715740 2.575002 3.204256 1.514368 3.887189 3.954691 0.000000 2.897285 5.805396 1.403648 5.731782 1.249047 2.573572 3.186112 3.890083 1.513856 3.885389 5.089487 0.000000 2.550212 2.568959 4.236790 3.777920 4.985999 2.150116 1.103868 2.813701 3.529701 2.176206 2.845424 4.140229 0.000000 2.528545 4.207413 2.624937 5.006710 3.729769 2.150716 1.104233 3.528478 2.837600 2.177111 4.136448 2.847339 1.773779 0.000000 3.431562 2.541489 4.824103 3.259453 5.223704 2.199140 2.803454 1.103063 2.841426 2.814930 2.155627 4.292750 3.107628 3.824702 0.000000 2.833705 3.294863 4.994560 2.598889 4.553249 2.193772 3.537728 1.104627 2.624381 4.147109 2.113278 3.999603 3.833107 4.330396 1.793908 0.000000 2.819930 5.000651 3.290967 4.532618 2.607229 2.193230 3.539363 2.636978 1.104831 4.141466 3.994247 2.114218 4.329697 3.844976 3.076246 2.261435 0.000000 3.434958 4.835581 2.532893 5.208960 3.267134 2.198807 2.817241 2.825031 1.102751 2.798936 4.285489 2.155506 3.824534 3.164901 2.702026 3.031661 1.793675 0.000000 4.213684 3.100645 4.454793 4.811716 5.758809 2.918214 2.208956 2.910234 3.568251 1.105136 3.565966 4.592047 2.552784 3.111399 2.230599 3.871726 4.351962 3.097450 0.000000 4.548245 4.130913 4.083144 5.873987 5.812032 3.551573 2.175929 4.178389 4.173065 1.104595 4.706293 4.663830 2.491268 2.504911 3.806196 5.182800 5.187885 3.817253 1.775875 0.000000 4.206104 4.572678 2.943358 5.849255 4.708143 2.931316 2.206585 3.632860 2.897108 1.104830 4.685303 3.466477 3.108252 2.538053 3.186970 4.393275 3.887564 2.249259 1.799718 1.775903 0.000000 0.992006 4.210095 4.231059 3.157551 3.126061 2.045839 3.269914 2.687956 2.670703 4.610372 3.099384 3.094555 3.479451 3.452139 3.724475 2.628549 2.593492 3.706870 4.912805 5.435789 4.903238 0.000000 4.299764 0.996025 7.105787 2.395787 7.341343 4.077512 4.009779 3.282153 5.540344 4.519323 1.969009 6.635945 3.195350 4.919113 3.497404 4.040304 5.846478 5.799841 4.010342 4.883035 5.502795 4.738099 0.000000 4.343962 7.093979 0.995991 7.382343 2.396682 4.084429 3.997386 5.540198 3.281628 4.416520 6.646681 1.969501 4.940150 3.219992 5.787974 5.847628 4.038843 3.492386 5.379055 4.814011 3.835198 4.758255 7.904568 0.000000 1.5848712 0.5537998 0.4587398 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4403 LenP2D= 15395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -648.921157615381 -649.044150636707 -0.122993021326 -649.149720387781 -0.105569751074 -648.315279162481 0.834441225300 -649.202627477015 -0.887348314535 -649.286521653653 -0.083894176638 -649.290208129153 -0.003686475500 -649.290480031998 -0.000271902845 -649.290492259047 -0.000012227050 -649.290462099517 0.000030159530 -649.290461825813 0.000000273705 -649.290462353667 -0.000000527854 -649.290462449696 -0.000000096029 -649.290462461874 -0.000000012178 -649.290462462338 -0.000000000465 -649.290462462410 -0.000000000072 -649.290462462413 -0.000000000003 -649.290462462405 0.000000000008 -649.290462462 18 6.470421046627e+02 -3.065148518643e+03 9.977663090338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.52543361e-02 1.09050767e+00 -4.27220652e-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 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001146713 -0.018384178 0.021984929 -0.006489493 0.025573566 0.015948471 0.006813740 0.029601872 0.006057242 -0.022439276 -0.065100619 -0.012182855 0.022650200 -0.065890654 0.012133426 -0.000966732 0.004195645 -0.003116105 -0.002762182 0.001896859 0.010219924 0.003708578 0.011328309 -0.018718363 -0.003872497 0.006788507 -0.017531216 0.005501886 0.008579445 0.001122685 0.014065632 0.042577537 0.002978870 -0.013697178 0.042149581 -0.013509258 0.005116873 -0.001278994 -0.005126624 -0.000357267 -0.000310692 -0.005277098 -0.000861587 -0.004886815 0.003162636 0.000384906 -0.001491929 0.005318408 -0.001438195 -0.000310121 0.005601408 0.001010959 -0.004768394 0.004890923 -0.005382830 0.002410484 -0.005505922 -0.001652985 0.003022565 0.003148249 0.000871564 -0.000004097 -0.000704813 0.000280136 -0.008318091 -0.006718595 0.002504022 -0.003149835 -0.003069382 -0.001841560 -0.004229949 -0.001106940 0.065890654 0.015977375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.303578104285 -649.304123743698 -0.000545639413 -649.304114540443 0.000009203255 -649.304128358597 -0.000013818154 -649.304190302902 -0.000061944305 -649.304185743109 0.000004559793 -649.304190942486 -0.000005199377 -649.304191024229 -0.000000081743 -649.304191069505 -0.000000045276 -649.304191070085 -0.000000000580 -649.304191070369 -0.000000000284 -649.304191070395 -0.000000000026 -649.304191070388 0.000000000007 -649.304191070 13 6.463877037737e+02 -3.039881843800e+03 9.855225085023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.818823 -18.818389 -18.774188 -18.773677 -18.768426 -10.047238 -10.046939 -9.990954 -9.930145 -9.929688 -9.896159 -9.887735 -1.023959 -1.023505 -0.945313 -0.943648 -0.940170 -0.755367 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1.366979 1.398348 1.570638 1.598855 1.619004 1.684394 1.830938 22.339353 22.456678 22.510213 22.605780 22.627675 22.629520 22.669568 41.433015 41.445847 41.496278 41.524642 41.571897 29.116172 29.116175 29.117059 29.117069 29.117417 15.957367 15.957532 15.962493 15.954362 15.954365 15.956768 15.957456 2.509591 2.512843 2.716860 2.854347 2.627249 1.577117 1.563299 1.427090 1.710923 1.555901 1.917350 1.587262 1.577089 1.144197 1.839720 1.453844 1.447369 2.199124 2.022720 1.378484 1.731371 1.222373 1.785377 1.219550 2.214329 2.140023 1.436769 1.550390 1.368894 2.328431 1.939315 2.160544 2.419713 2.388657 2.381501 2.274563 2.368401 1.476750 1.532496 1.645177 1.369198 1.639482 1.247907 1.598810 1.481331 1.274826 1.295178 2.184696 1.394719 1.547492 1.365305 1.489871 1.619004 1.645675 1.576378 1.559583 1.295321 1.534793 1.621152 1.908482 1.536478 1.789155 2.170266 1.721071 1.607098 1.773453 1.661557 1.545961 2.283764 2.630717 2.409466 1.677631 2.102058 2.336923 2.634412 2.674863 1.922474 2.628102 2.148562 1.992776 1.976294 2.775062 2.705776 2.298593 2.547568 2.518859 2.542024 2.286855 2.708223 2.933802 2.939638 2.634530 2.661376 2.741351 2.854640 3.087801 2.866222 2.866525 2.852764 2.865302 2.910322 2.894580 2.685894 2.811573 3.012417 2.645254 2.830967 2.666582 2.699836 2.837574 2.725234 2.870799 2.759862 2.997036 2.889877 4.890101 4.841648 4.898158 5.178956 5.240628 57.409289 57.402912 57.410597 57.401216 57.395277 57.370180 57.390402 105.854565 105.854333 105.848554 105.842465 105.841263 6.463877037737D+02 PT948.300S 2017-11-12T22:46:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O C C C C C C C H H H H H H H H H H H H -0.443919 -0.418492 -0.422498 -0.196772 -0.188413 0.324619 -0.416277 -0.567921 -0.585479 -0.740259 0.195016 0.194010 0.257975 0.231992 0.241864 0.237696 0.237851 0.252763 0.205955 0.224067 0.266459 0.347047 0.381785 0.380932 0.00000 -10.04724 -10.04694 -9.99095 -9.93015 -9.92969 -9.89616 -9.88774 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22.33935 22.45668 22.51021 22.60578 22.62768 22.62952 22.66957 41.43301 41.44585 41.49628 41.52464 41.57190 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 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 -18.81882 -18.81839 -18.77419 -18.77368 -18.76843 -10.04724 -10.04694 -9.99095 -9.93015 -9.92969 -9.89616 -9.88774 -1.02396 -1.02350 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 1.13236 0.85941 0.94473 0.93124 1.35277 0.95740 1.12655 0.53560 0.20340 0.40219 1.13238 0.85936 0.95556 0.88809 1.09565 1.16652 1.17911 0.31869 0.40063 0.41839 1.13238 0.85936 0.95546 0.88838 1.10217 1.16132 1.17778 0.32560 0.39486 0.41711 1.13255 0.85914 0.97911 0.84948 1.18964 1.08092 1.10204 0.37906 0.25530 0.39458 1.13255 0.85914 0.97919 0.84953 1.18329 1.08702 1.10208 0.37747 0.25915 0.39147 1.17459 0.81394 0.74907 0.48217 0.84426 0.78028 0.83906 0.02160 -0.01848 0.02685 1.17426 0.81419 0.72417 0.62490 0.95140 0.84428 0.87640 0.18581 0.04317 0.14945 1.17424 0.81410 0.72631 0.67248 0.84872 0.95200 0.89410 0.06350 0.25174 0.14626 1.17424 0.81410 0.72627 0.67278 0.84885 0.95324 0.89304 0.06322 0.25542 0.14584 1.17423 0.81440 0.72292 0.69308 0.92520 0.87057 0.91442 0.22651 0.14965 0.22814 1.17470 0.81387 0.81036 0.24128 0.85484 0.80787 0.74894 0.12758 0.06341 0.15460 1.17470 0.81386 0.81033 0.24242 0.85201 0.80612 0.75407 0.13003 0.05958 0.15567 0.51188 0.24741 0.51187 0.25016 0.50708 0.25024 0.50894 0.25609 0.50884 0.25601 0.50723 0.24786 0.51200 0.26593 0.51027 0.26410 0.51166 0.25983 0.48436 0.16847 0.47254 0.14511 0.47257 0.14515 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 O O O O O C C C C C C C H H H H H H H H H H H H -0.445648 -0.414382 -0.414423 -0.221831 -0.220901 0.286662 -0.388029 -0.543440 -0.547001 -0.719135 0.202544 0.201201 0.240705 0.237978 0.242677 0.234968 0.235149 0.244909 0.222065 0.225624 0.228515 0.347168 0.382348 0.382278 0.00000 2.03152052e-02 1.20533655e+00 -4.47262398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0516 3.0637 -1.1368 3.2682 -68.4778 -79.5889 -67.7874 -0.0148 -0.2806 2.3266 3.4736 -7.6375 4.1640 -0.0148 -0.2806 2.3266 1.5023 1.9300 7.2162 2.0114 44.4690 38.4976 1.8236 3.3388 2.5622 1.9632 -1657.1618 -697.1035 -270.1351 -5.3835 -16.1796 -13.1011 -51.2292 -10.7878 -44.0664 -569.1843 -332.9541 -158.3954 -17.2928 -6.3329 -3.4258 0 -649.3041911 4.061E-9 1.61E-4 2.5825026,-5.6783082,3.0958055,-0.0109909,-0.208621,1.7297473 C01 [X(C7H12O5)] 0.0203152 1.2053365 -0.4472624 @ 0.000100958 0.000031420 0.000226348 0.000037160 0.000153906 0.000231721 0.000118807 0.000206358 -0.000041498 -0.000010935 -0.000216876 0.000282857 0.000256405 -0.000089903 -0.000134345 0.000091811 -0.000047102 -0.000083819 -0.000146932 0.000073732 0.000090569 0.000470096 0.000181254 -0.000114987 -0.000178987 0.000187369 -0.000199132 0.000211202 0.000081724 0.000027876 -0.000106834 0.000125546 -0.000684459 -0.000425917 -0.000154987 0.000327737 -0.000101732 -0.000104918 0.000021681 0.000021143 -0.000000969 -0.000064561 -0.000098236 -0.000038048 0.000123343 -0.000118595 -0.000028408 -0.000041785 0.000005843 -0.000072198 0.000023428 0.000036926 0.000013969 0.000051025 -0.000053292 -0.000002605 -0.000001449 -0.000061418 -0.000045807 0.000044353 -0.000029146 -0.000044674 -0.000012644 -0.000073848 -0.000081709 -0.000170162 -0.000046155 -0.000058809 0.000064171 0.000101676 -0.000068266 0.000033733 164.07189999999997 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000208877 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29896.inp" -scrdir="/scratch/" chk=000208877-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 000208877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000709 0.000175 0.116975 0.035170 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.670937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.6674433386 144 336 144 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 164.07189999999997 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724828 0.000000 3.773165 6.251659 0.000000 3.228677 2.321817 6.630834 0.000000 3.211973 6.592203 2.322247 6.130861 0.000000 1.472858 3.243696 3.256680 3.406680 3.388526 0.000000 2.372781 3.210879 3.214065 4.211353 4.167109 1.547755 0.000000 2.491607 2.419227 4.648399 2.464742 4.641032 1.570226 2.604592 0.000000 2.493488 4.648594 2.418563 4.638478 2.464507 1.570191 2.605273 2.520767 0.000000 3.811161 3.638369 3.550115 5.142358 5.063483 2.618607 1.541335 3.197091 3.172799 0.000000 2.880528 1.403392 5.819748 1.249024 5.715740 2.575002 3.204256 1.514368 3.887189 3.954691 0.000000 2.897284 5.805396 1.403648 5.731781 1.249047 2.573571 3.186111 3.890082 1.513855 3.885388 5.089487 0.000000 2.550212 2.568959 4.236790 3.777920 4.985999 2.150116 1.103868 2.813701 3.529700 2.176205 2.845424 4.140228 0.000000 2.528545 4.207413 2.624937 5.006711 3.729769 2.150716 1.104233 3.528479 2.837600 2.177111 4.136448 2.847339 1.773780 0.000000 3.431562 2.541490 4.824103 3.259453 5.223703 2.199141 2.803454 1.103063 2.841426 2.814931 2.155627 4.292749 3.107628 3.824703 0.000000 2.833705 3.294863 4.994560 2.598888 4.553249 2.193772 3.537728 1.104626 2.624382 4.147109 2.113277 3.999603 3.833107 4.330396 1.793907 0.000000 2.819930 5.000651 3.290967 4.532618 2.607229 2.193230 3.539362 2.636978 1.104832 4.141466 3.994247 2.114218 4.329697 3.844976 3.076245 2.261435 0.000000 3.434958 4.835582 2.532893 5.208960 3.267134 2.198808 2.817241 2.825031 1.102751 2.798937 4.285490 2.155506 3.824534 3.164901 2.702026 3.031661 1.793675 0.000000 4.213685 3.100646 4.454792 4.811717 5.758809 2.918214 2.208957 2.910235 3.568251 1.105136 3.565966 4.592047 2.552784 3.111399 2.230601 3.871727 4.351962 3.097451 0.000000 4.548245 4.130913 4.083144 5.873987 5.812032 3.551573 2.175929 4.178389 4.173065 1.104595 4.706293 4.663830 2.491268 2.504910 3.806197 5.182800 5.187885 3.817254 1.775875 0.000000 4.206104 4.572678 2.943358 5.849254 4.708144 2.931316 2.206585 3.632860 2.897108 1.104830 4.685302 3.466477 3.108251 2.538053 3.186970 4.393275 3.887564 2.249259 1.799718 1.775903 0.000000 0.992006 4.210095 4.231059 3.157551 3.126061 2.045838 3.269914 2.687956 2.670703 4.610371 3.099384 3.094555 3.479451 3.452140 3.724474 2.628548 2.593493 3.706870 4.912805 5.435789 4.903238 0.000000 4.299765 0.996024 7.105787 2.395788 7.341344 4.077512 4.009780 3.282153 5.540345 4.519323 1.969009 6.635945 3.195351 4.919113 3.497405 4.040303 5.846478 5.799841 4.010342 4.883035 5.502795 4.738099 0.000000 4.343962 7.093979 0.995991 7.382342 2.396682 4.084429 3.997385 5.540198 3.281627 4.416519 6.646680 1.969502 4.940149 3.219991 5.787973 5.847628 4.038843 3.492386 5.379054 4.814010 3.835198 4.758256 7.904567 0.000000 C7H12O5 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 0 164.07189999999997 AuxInfo=1/0/N:10,7,8,9,11,12,6,2,4,3,5,1/E:(3,4)(5,6)(8,10)(9,11)/CRV:5.3,6.3,9.1,11.1/rA:24OOOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s7;s2s4s8;s3s5s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5848711 0.5537998 0.4587398 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= 4656 NPrTT= 23724 LenC2= 4403 LenP2D= 15395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -648.930726710872 -649.044803176692 -0.114076465820 -649.104830576716 -0.060027400024 -648.463265817372 0.641564759344 -649.254810166699 -0.791544349327 -649.287905405199 -0.033095238500 -649.303674645797 -0.015769240598 -649.304161399157 -0.000486753360 -649.304171754012 -0.000010354856 -649.304195497548 -0.000023743535 -649.304193549309 0.000001948239 -649.304195880641 -0.000002331332 -649.304195890730 -0.000000010089 -649.304195900917 -0.000000010187 -649.304195901245 -0.000000000327 -649.304195901376 -0.000000000131 -649.304195901409 -0.000000000033 -649.304195901396 0.000000000013 -649.304195901 18 6.463876016457e+02 -3.039881700859e+03 9.855224599731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.08D-15 1.33D-09 XBig12= 1.41D+02 5.20D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.08D-15 1.33D-09 XBig12= 1.11D+02 2.30D+00. 72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 2.87D-01 7.73D-02. 72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 2.80D-04 1.68D-03. 41 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 1.93D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 1.20D-12 1.04D-07. 1 vectors produced by pass 6 Test12= 6.08D-15 1.33D-09 XBig12= 3.85D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.260 -0.351 98.601 0.065 -0.513 71.205 146.352 -1.207 196.854 0.231 6.265 119.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.100S 2017-11-12T22:50:29.000+01:00 -18.81882 -18.81838 -18.77419 -18.77367 -18.76845 -10.04724 -10.04693 -9.99096 -9.93015 -9.92970 -9.89616 -9.88774 -1.02396 -1.02350 -0.94532 -0.94365 -0.94018 -0.75537 -0.70015 -0.68555 -0.60900 -0.58091 -0.55944 -0.51034 -0.48179 -0.44989 -0.44112 -0.43673 -0.42857 -0.41462 -0.41035 -0.38806 -0.38501 -0.36070 -0.35875 -0.35643 -0.34617 -0.33371 -0.32446 -0.31172 -0.30108 -0.28435 -0.28043 -0.27725 -0.24326 -0.24249 -0.23055 -0.06993 -0.05261 0.02596 0.03376 0.04028 0.08227 0.09201 0.09605 0.09875 0.11917 0.12961 0.13214 0.13631 0.14296 0.15515 0.16830 0.18004 0.19298 0.19711 0.20283 0.20533 0.21989 0.22494 0.24428 0.25855 0.28735 0.29396 0.29955 0.30768 0.32750 0.34133 0.35061 0.37168 0.37373 0.39308 0.40342 0.42651 0.44651 0.45157 0.47209 0.48024 0.48672 0.49891 0.51108 0.54710 0.56498 0.58418 0.58935 0.64124 0.66514 0.67943 0.68626 0.71343 0.73201 0.78417 0.78542 0.80461 0.80641 0.82315 0.83811 0.88081 0.89151 0.89741 0.92039 0.96315 0.97243 0.97933 0.98115 1.02176 1.05869 1.10017 1.11049 1.12175 1.15545 1.16772 1.19346 1.23068 1.29088 1.36698 1.39838 1.57064 1.59887 1.61901 1.68439 1.83096 22.33935 22.45668 22.51021 22.60577 22.62768 22.62952 22.66956 41.43302 41.44585 41.49627 41.52464 41.57188 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 O O O O O C C C C C C C H H H H H H H H H H H H -0.445634 -0.414354 -0.414421 -0.221853 -0.220919 0.286755 -0.387838 -0.543601 -0.547153 -0.719153 0.202606 0.201275 0.240664 0.237912 0.242731 0.234940 0.235123 0.244947 0.222075 0.225634 0.228499 0.347179 0.382324 0.382260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O C C C C C C C -0.098455 -0.032030 -0.032160 -0.221853 -0.220919 0.286755 0.090739 -0.065930 -0.067083 -0.042945 0.202606 0.201275 0.00000 -3.26683623e-02 1.07782744e+00 7.00191367e-01 1.04259506e+02 -3.50638334e-01 9.86014292e+01 6.49598252e-02 -5.12592190e-01 7.12050383e+01 -11.4004 -6.8780 0.0005 0.0006 0.0006 3.2084 24.0912 31.8892 40.7827 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 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 23.8807 31.8824 40.7318 64.7150 104.8509 112.6358 182.2462 215.7628 227.6063 260.7379 281.7519 306.9281 378.9212 404.5189 423.8050 446.8936 466.4657 527.4181 529.2736 586.6465 628.0380 656.7586 724.2504 761.4735 788.9803 819.6207 852.8861 884.9559 905.3378 974.4855 977.1217 1000.8306 1056.3381 1063.4597 1112.5375 1120.4669 1149.1486 1178.5319 1195.2260 1263.2950 1292.2475 1309.0099 1310.3981 1319.9252 1338.1853 1372.5561 1393.0669 1437.6906 1456.3031 1470.7066 1480.9019 1491.6610 1665.1849 1670.7077 2985.6527 3018.8801 3022.9608 3024.1504 3066.9517 3079.5574 3086.3868 3093.2452 3093.8111 3510.0705 3510.4572 3548.6975 5.5620 5.3572 3.8970 7.8817 2.1111 6.3829 2.6010 4.5988 1.8848 4.3565 1.3153 1.8839 4.2784 2.2464 2.1139 3.2693 2.8250 4.1572 2.8265 2.6485 1.2593 1.8314 2.5272 3.5767 1.6422 5.2203 2.8966 5.4120 1.7810 1.8729 2.1827 2.2076 1.8710 2.4026 1.8661 2.3316 1.9126 1.2013 1.3003 1.1936 1.4942 1.3715 2.2695 1.7438 1.6420 1.7164 1.2139 1.1000 1.1076 1.0640 1.0745 1.0438 8.5223 8.4727 1.0361 1.0592 1.0596 1.0595 1.0999 1.0977 1.1032 1.1023 1.1020 1.0639 1.0639 1.0659 0.0019 0.0032 0.0038 0.0194 0.0137 0.0477 0.0509 0.1261 0.0575 0.1745 0.0615 0.1046 0.3619 0.2166 0.2237 0.3847 0.3622 0.6813 0.4665 0.5370 0.2926 0.4654 0.7810 1.2219 0.6023 2.0662 1.2414 2.4972 0.8601 1.0479 1.2278 1.3028 1.2301 1.6009 1.3608 1.7247 1.4880 0.9830 1.0945 1.1223 1.4702 1.3847 2.2961 1.7900 1.7325 1.9051 1.3880 1.3396 1.3841 1.3560 1.3884 1.3684 13.9229 13.9339 5.4415 5.6874 5.7051 5.7092 6.0955 6.1335 6.1914 6.2140 6.2146 7.7229 7.7246 7.9088 0.2944 2.6712 4.7574 0.7537 3.1576 0.1075 0.8045 0.4283 0.3725 0.8198 80.5616 99.3756 20.4984 5.7989 2.5681 0.9540 2.8877 65.1788 14.4017 85.8476 86.6872 128.5136 15.9228 0.7932 6.6673 3.5110 39.0920 28.5182 2.5566 2.9845 35.2251 58.1146 113.7667 95.8822 203.5353 4.2624 20.8773 63.2165 23.5362 7.8856 32.6188 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