Gaussian 09 GINC-KIMIK2133 CBGUSER 000006406 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 78.0489 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6728.inp" -scrdir="/scratch/" chk=000006406.chk nprocshared=8 mem=31GB #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 000006406 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 3 13 6 4 5 6 7 8 9 10 11 12 1.4273 0.9728 1.1605 1.5283 1.5282 1.4724 1.0961 1.0967 1.0957 1.096 1.0969 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 108.2588 108.4351 108.4277 108.5578 110.8411 110.2602 110.2493 110.8055 111.1617 111.7862 106.4559 108.488 107.9376 110.806 110.9597 111.8599 106.4311 108.5202 108.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 6 6 3 3 8 8 -1 -2 180.0438 estimate D2E/DX2|estimate D2E/DX2 180.008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 -55.8115 -176.2329 63.9865 -58.3881 59.7788 -179.5323 60.5216 178.6885 -60.6225 -177.1156 -58.9487 61.7403 59.0595 -58.9483 -179.7043 -59.8547 -177.8625 61.3815 177.7762 59.7684 -60.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1261 LenP2D= 4959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00393 0.01295 0.04393 0.05455 0.05537 0.05643 0.05758 0.05864 0.06899 0.06962 0.11061 0.14333 0.16000 0.16000 0.16010 0.16045 0.16084 0.17179 0.18631 0.20978 0.29180 0.29616 0.33727 0.34040 0.34121 0.34128 0.34169 0.34213 0.35370 0.42976 0.52411 1.23729 RFO step: Lambda=-2.42413589D-05 EMin= 3.88345858D-03 1 2 3 0.00350037 0.00000837 0.00000000 0.00000849 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.78823 1.87591 2.25743 2.92684 2.91352 2.82826 2.08650 2.08963 2.08552 2.08506 2.08252 2.08434 1.90784 1.93445 1.82927 1.91028 1.96024 1.90739 1.92080 1.89565 1.94248 1.93730 1.89937 1.90253 1.88585 1.89689 1.92479 1.93279 1.89553 1.90868 1.90472 3.13149 3.15610 -0.99011 -3.10872 1.11492 -1.00406 1.08657 -3.09543 1.03555 3.12618 -1.05583 -3.11080 -1.02017 1.08101 1.06839 -1.00768 -3.11782 -1.03318 -3.10925 1.06380 3.12077 1.04471 -1.06544 0.00211 0.00004 -0.00185 -0.00015 -0.00022 -0.00070 -0.00039 -0.00038 0.00006 -0.00023 -0.00022 -0.00013 0.00039 0.00000 0.00014 -0.00018 -0.00011 0.00013 0.00000 0.00013 -0.00012 0.00023 -0.00003 -0.00016 -0.00005 -0.00012 -0.00033 0.00028 0.00017 -0.00005 0.00006 -0.00003 -0.00010 -0.00011 -0.00007 -0.00006 -0.00005 -0.00008 -0.00006 0.00006 0.00003 0.00004 0.00009 0.00006 0.00007 0.00003 0.00010 0.00006 -0.00001 0.00006 0.00003 -0.00010 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00036 -0.00121 -0.00112 -0.00034 -0.00203 -0.00115 -0.00135 0.00010 -0.00075 -0.00091 -0.00035 0.00053 -0.00070 0.00021 -0.00232 0.00111 0.00075 0.00082 0.00065 -0.00100 0.00033 0.00039 -0.00056 0.00019 -0.00146 -0.00291 0.00198 0.00119 0.00015 0.00104 -0.00016 -0.00124 -0.00649 -0.00757 -0.00751 0.00405 0.00434 0.00413 0.00456 0.00485 0.00464 0.00689 0.00718 0.00697 0.00293 0.00409 0.00340 0.00304 0.00420 0.00351 0.00073 0.00189 0.00120 0.00568 0.00036 -0.00121 -0.00112 -0.00034 -0.00203 -0.00115 -0.00135 0.00010 -0.00075 -0.00091 -0.00035 0.00053 -0.00070 0.00021 -0.00232 0.00111 0.00074 0.00082 0.00065 -0.00100 0.00033 0.00039 -0.00056 0.00019 -0.00146 -0.00291 0.00198 0.00118 0.00015 0.00104 -0.00016 -0.00124 -0.00649 -0.00757 -0.00751 0.00405 0.00434 0.00413 0.00456 0.00485 0.00464 0.00689 0.00718 0.00697 0.00293 0.00409 0.00340 0.00304 0.00419 0.00351 0.00073 0.00189 0.00120 2.79392 1.87627 2.25622 2.92572 2.91318 2.82623 2.08535 2.08828 2.08562 2.08431 2.08161 2.08399 1.90837 1.93376 1.82948 1.90796 1.96135 1.90814 1.92162 1.89630 1.94148 1.93763 1.89976 1.90197 1.88604 1.89542 1.92189 1.93477 1.89672 1.90883 1.90576 3.13133 3.15485 -0.99660 -3.11629 1.10741 -1.00001 1.09091 -3.09130 1.04011 3.13103 -1.05119 -3.10391 -1.01299 1.08798 1.07133 -1.00359 -3.11441 -1.03014 -3.10505 1.06731 3.12151 1.04659 -1.06423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002112 0.000420 0.009438 0.003500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212742e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 5 5 5 3 13 6 4 5 6 7 8 9 10 11 12 1.4755 0.9927 1.1946 1.5488 1.5418 1.4967 1.1041 1.1058 1.1036 1.1034 1.102 1.103 -DE/DX = 0.0021|-DE/DX = 0.0|-DE/DX = -0.0018|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 109.3112 110.836 104.8097 109.451 112.3133 109.2856 110.0537 108.6128 111.2959 110.9993 108.8259 109.007 108.0515 108.6836 110.2824 110.7404 108.6061 109.3592 109.1323 -DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A20 2 6 3 8 -1 179.4212 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 -56.7294 -178.1167 63.88 -57.5283 62.256 -177.3551 59.3324 179.1167 -60.4944 -178.2358 -58.4515 61.9374 61.2144 -57.7356 -178.6378 -59.1967 -178.1467 60.9511 178.8072 59.8572 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 3.370613 0.000000 1.427282 2.632950 0.000000 2.398400 3.472364 1.528272 0.000000 2.398215 3.471463 1.528183 2.516501 0.000000 2.354316 1.160540 1.472410 2.462123 2.461887 0.000000 2.653451 4.496012 2.174185 1.096105 2.776213 3.417253 0.000000 2.669937 3.547881 2.179124 1.096729 3.478064 2.724212 1.756512 0.000000 3.364277 3.586531 2.186152 1.095731 2.791580 2.754911 1.778703 1.773035 0.000000 2.658438 4.495511 2.174051 2.770833 1.096026 3.417215 2.579427 3.774587 3.143938 0.000000 2.660261 3.552294 2.176629 3.476461 1.096884 2.727322 3.774022 4.326816 3.808248 1.756288 0.000000 3.364586 3.578490 2.186894 2.798624 1.095609 2.749784 3.162063 3.811397 2.627527 1.778900 1.774444 0.000000 0.972843 3.415683 1.963067 2.521528 3.245843 2.552215 2.860928 2.367103 3.540780 3.535963 3.568176 4.110080 0.000000 4.7826842 2.8382557 2.7587132 -9.90494 -0.97951 -0.85696 -0.74680 -0.65461 -0.59751 -0.52387 -0.44614 -0.42552 -0.37977 -0.36678 -0.36345 -0.33983 -0.32857 -0.31009 -0.30616 -0.29275 -0.24988 -0.02550 -0.01027 0.03710 0.08521 0.10636 0.11674 0.12126 0.12787 0.15856 0.17110 0.18721 0.20097 0.21184 0.23820 0.26376 0.27936 0.27985 0.30770 0.33839 0.35852 0.37476 0.38640 0.39289 0.45225 0.49443 0.52754 0.60640 0.63655 0.65145 0.67641 0.78651 0.83408 0.85542 0.90335 0.93544 0.99710 1.04787 1.06238 1.07588 1.10399 1.12223 1.20864 1.22944 1.32207 1.66398 22.41196 22.58165 22.60700 22.62087 31.48876 41.49868 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 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 -18.78350 -14.01913 -10.01119 -9.94590 -9.91074 -9.90494 -0.97951 -0.85696 -0.74680 -0.65461 -0.59751 -0.52387 -0.44614 -0.42552 -0.37977 -0.36678 -0.36345 -0.33983 -0.32857 -0.31009 -0.30616 -0.29275 -0.24988 -0.02550 -0.01027 0.03710 0.08521 0.10636 0.11674 0.12126 0.12787 0.15856 0.17110 0.18721 0.20097 0.21184 0.23820 0.26376 0.27936 0.27985 0.30770 0.33839 0.35852 0.37476 0.38640 0.39289 0.45225 0.49443 0.52754 0.60640 0.63655 0.65145 0.67641 0.78651 0.83408 0.85542 0.90335 0.93544 0.99710 1.04787 1.06238 1.07588 1.10399 1.12223 1.20864 1.22944 1.32207 1.66398 22.41196 22.58165 22.60700 22.62087 31.48876 41.49868 0.58055 0.00000 0.00000 0.00001 0.00001 0.00000 -0.12191 0.01658 0.04451 0.00533 -0.01822 0.00324 -0.00663 0.02650 -0.02091 -0.00723 0.00398 -0.01877 0.02752 -0.01146 0.00099 0.02829 -0.00280 -0.03005 0.00394 0.03114 -0.02289 0.01023 -0.02275 -0.01456 0.00877 -0.00363 0.00836 -0.01013 0.00150 0.02421 -0.02342 0.00210 0.01015 -0.00528 0.00304 -0.00481 0.00777 -0.00724 -0.00515 -0.00568 0.01129 -0.01058 -0.00544 -0.01321 -0.00520 0.00770 0.00138 -0.00736 -0.01797 0.01767 -0.00395 -0.03351 0.04069 0.00323 -0.00433 -0.01019 0.00655 0.00860 0.02265 -0.01688 -0.00329 -0.14107 -0.00656 -0.00090 0.00023 -0.00049 -0.00166 -1.73066 0.45927 0.00001 0.00005 0.00004 0.00004 0.00003 -0.16192 0.02191 0.05944 0.00712 -0.02447 0.00441 -0.00897 0.03552 -0.02811 -0.00974 0.00532 -0.02523 0.03706 -0.01528 0.00133 0.03790 -0.00378 -0.03990 0.00527 0.04183 -0.03100 0.01411 -0.02993 -0.01911 0.01153 -0.00497 0.01146 -0.01349 0.00141 0.03052 -0.03163 0.00316 0.01547 -0.00772 0.00407 -0.00725 0.01024 -0.00925 -0.00733 -0.00921 0.01280 -0.01488 -0.00801 -0.01834 -0.01002 0.01348 0.00301 -0.01139 -0.02878 0.02860 -0.00699 -0.05142 0.06076 0.00490 -0.00683 -0.01517 0.00928 0.01337 0.03528 -0.02612 -0.00517 -0.23878 0.00136 0.00019 -0.00004 0.00022 0.00114 1.88633 0.00881 -0.00010 -0.00035 -0.00036 -0.00038 -0.00024 0.46364 -0.05959 -0.17456 -0.02071 0.07474 -0.01377 0.02844 -0.10547 0.08457 0.02987 -0.01467 0.07657 -0.11310 0.04422 -0.00392 -0.11190 0.01182 0.10244 -0.01530 -0.11593 0.09159 -0.05118 0.07039 0.04446 -0.02583 0.01829 -0.03628 0.03575 0.00998 -0.03580 0.09798 -0.01747 -0.09201 0.03748 -0.01070 0.04078 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0.01046 0.65981 0.71339 0.28320 -0.62401 -0.12834 0.02303 0.02486 0.00309 0.00988 -0.00214 0.00031 0.00044 -0.00010 0.00023 0.00002 0.00025 -0.00018 0.00340 0.00640 -0.00139 -0.00540 -0.01260 0.02606 0.02374 0.00316 0.00841 0.05559 0.02252 -0.20045 0.04543 -0.02655 0.01218 -0.00247 -0.03710 -0.00660 -0.07487 -0.08640 0.36357 0.02378 -0.18472 -0.72483 -0.72541 -0.47180 -0.59330 0.88619 -1.00436 0.62682 -1.55817 0.60705 0.19967 0.62145 -0.40737 0.46017 -0.16578 -0.02830 0.08427 0.15509 -0.48563 -0.25514 0.14413 0.50225 0.07336 0.39696 -0.35840 0.74116 -0.24924 -0.95285 -0.30178 -1.11679 0.50878 1.09422 0.88737 0.68763 -0.02363 -1.14103 -1.38374 -0.29045 0.39775 -0.09583 0.11254 -0.04924 -0.03021 -0.12745 0.04302 -0.01752 -0.00631 0.00025 0.00002 0.00006 -0.00025 -0.00018 0.00008 0.13079 -0.02046 -0.09288 0.02563 0.06436 0.20182 -0.06601 0.01010 -0.08202 -0.00946 0.05512 -0.04712 0.09009 -0.02906 0.00168 0.10150 -0.01050 -0.04017 -0.00829 0.12496 -0.09830 0.04576 0.01567 -0.02396 0.00524 0.00833 0.05338 -0.06186 -0.00054 0.02106 0.00055 -0.03236 -0.09804 -0.01978 0.04965 -0.07443 0.09590 -0.01484 0.02097 0.00516 -0.01994 0.01735 0.03663 0.07487 -0.26369 -0.24919 -0.40624 0.01968 -0.19569 0.11572 0.15594 -0.55267 0.99524 -0.14357 -0.03786 -0.17789 0.47429 0.09757 -0.24840 -0.15662 -0.16846 0.54603 0.01022 -0.00237 -0.01019 -0.00771 -0.00179 -0.02276 0.00058 0.00017 0.00079 0.00024 -0.00005 0.00168 0.00811 -0.01250 -0.03001 0.01901 0.02592 0.11803 -0.03684 -0.00169 -0.05703 0.00256 0.05297 -0.01683 0.07940 0.00972 -0.00210 0.06831 -0.01142 -0.23333 -0.08507 1.17515 -0.90623 0.17512 0.54367 0.13998 0.06755 0.19623 0.45540 -0.09926 -0.14011 -0.00555 0.33607 -0.08540 -0.39811 0.00616 -0.02739 -0.31020 0.05223 0.06886 -0.07554 0.07214 -0.75042 0.35880 -0.67074 0.17930 -0.08645 0.50902 0.11152 0.24007 1.30140 -0.78122 0.10246 1.31875 -0.64704 0.07467 0.22501 -0.19470 0.18231 -0.36729 0.21901 -0.54915 -0.11654 -0.27946 -0.04466 -0.01154 -0.06392 0.00174 -0.01004 -0.01546 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13231 0.85946 0.94541 0.91664 1.28982 1.15528 1.01460 0.49587 0.35356 0.25623 1.16038 0.82964 0.94987 0.72878 1.09155 0.83025 0.81603 0.15320 0.20905 0.20858 1.17441 0.81403 0.75352 0.42941 0.83290 0.94292 0.77024 0.04202 0.04033 -0.05246 1.17422 0.81429 0.72906 0.68803 0.92941 0.87525 0.92542 0.20805 0.13767 0.22211 1.17420 0.81429 0.72793 0.69441 0.92992 0.87791 0.92429 0.20818 0.14369 0.19612 1.17463 0.81368 0.78745 0.31868 0.96265 0.78594 0.79188 0.11645 0.22545 0.24234 0.50973 0.24196 0.51337 0.26708 0.51081 0.25798 0.50990 0.25046 0.51002 0.24023 0.51018 0.26812 0.49611 0.15658 -2.9678 1.3983 -0.9427 3.4135 -45.4473 -33.2016 -35.2565 -0.7978 2.3896 3.2581 -7.4789 4.7669 2.7120 -0.7978 2.3896 3.2581 -13.2017 -1.5470 6.2169 1.9703 -0.3699 -0.8488 5.9253 5.6046 4.1099 -1.8530 -421.7364 -195.6344 -147.9077 0.6298 -0.5570 1.2097 0.0497 -6.9063 9.4532 -94.5168 -94.2762 -57.1864 0.4257 -3.1308 -3.3050 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 3.468401 0.000000 1.475470 2.691154 0.000000 2.490288 3.518309 1.548817 0.000000 2.391026 3.537796 1.541770 2.566932 0.000000 2.426456 1.194581 1.496652 2.483947 2.489881 0.000000 2.707909 4.541795 2.170150 1.104127 2.791045 3.432793 0.000000 2.786949 3.575418 2.205813 1.105784 3.530547 2.740579 1.797172 0.000000 3.449375 3.617804 2.200420 1.103607 2.836833 2.763072 1.797429 1.788020 0.000000 2.618210 4.556075 2.164339 2.788957 1.103365 3.436268 2.557861 3.798400 3.165943 0.000000 2.612143 3.605351 2.183911 3.520159 1.102023 2.743076 3.788070 4.366947 3.849688 1.791028 0.000000 3.372629 3.627912 2.190453 2.834477 1.102986 2.759945 3.169780 3.849906 2.658317 1.800232 1.796610 0.000000 0.992691 3.527743 2.032532 2.651323 3.274329 2.646690 2.955896 2.530798 3.677081 3.524701 3.542731 4.161015 0.000000 4.6259150 2.7282538 2.6665723 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1260 LenP2D= 4939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 4.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -286.036231321511 -286.053161979371 -0.016930657860 -286.150480904756 -0.097318925384 -286.146468618594 0.004012286162 -286.188957856060 -0.042489237466 -286.194024112293 -0.005066256233 -286.194097393363 -0.000073281070 -286.194099470370 -0.000002077007 -286.194095108869 0.000004361501 -286.194095103676 0.000000005193 -286.194095122765 -0.000000019089 -286.194095133755 -0.000000010989 -286.194095135766 -0.000000002012 -286.194095135774 -0.000000000007 -286.194095135777 -0.000000000004 -286.194095136 15 2.851544313825e+02 -1.124477969209e+03 3.248368166425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782336. IVT= 36040 IEndB= 36040 NGot= 4160749568 MDV= 4156861829 LenX= 4156861829 LenY= 4156855912 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16761587e+00 5.50142487e-01 -3.70871725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.014740547 -0.019502058 0.022076911 0.072656999 0.000363017 -0.000623559 -0.004595188 0.002664826 -0.019024444 0.000321669 0.009827460 -0.008624096 -0.001381171 -0.010677582 0.002586151 -0.057115965 -0.000887955 -0.004626084 -0.004915158 -0.004433840 0.000778344 0.004412864 0.005315029 0.001991522 0.001429274 0.000940253 -0.005123756 -0.004980676 0.004020114 0.000931866 0.003275137 -0.002643338 0.002582772 0.002322158 0.001877928 -0.004014327 0.003310604 0.013136146 0.011088699 0.072656999 0.016683957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -286.200443242027 -286.200443609489 -0.000000367462 -286.200443273716 0.000000335773 -286.200454911774 -0.000011638058 -286.200454899886 0.000000011888 -286.200454927059 -0.000000027173 -286.200454937097 -0.000000010038 -286.200454940689 -0.000000003593 -286.200454940902 -0.000000000212 -286.200454940911 -0.000000000010 -286.200454940909 0.000000000002 -286.200454941 11 2.847477163373e+02 -1.116333383975e+03 3.210608819520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782336. IVT= 36040 IEndB= 36040 NGot= 4160749568 MDV= 4156861829 LenX= 4156861829 LenY= 4156855912 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= 2775 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 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 -18.786317 -14.024738 -10.016115 -9.952876 -9.916373 -9.907907 -0.958349 -0.843586 -0.742720 -0.651548 -0.591157 -0.512843 -0.440143 -0.417935 -0.378119 -0.364514 -0.359891 -0.341574 -0.327671 -0.306966 -0.302486 -0.291465 -0.250391 -0.037908 -0.019945 0.031732 0.075041 0.101176 0.104583 0.117648 0.120103 0.155098 0.162941 0.182777 0.193191 0.198519 0.230365 0.254904 0.272532 0.281117 0.307076 0.337493 0.353793 0.363507 0.383716 0.386911 0.449698 0.490506 0.515671 0.598403 0.631560 0.647766 0.677262 0.778586 0.804884 0.844919 0.869434 0.920147 0.981481 1.035344 1.049787 1.076735 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13240 0.85939 0.94981 0.92860 1.28086 1.15465 0.98829 0.50300 0.37417 0.26119 1.16046 0.82960 0.95589 0.75175 1.06651 0.82659 0.80850 0.16043 0.22430 0.22161 1.17452 0.81402 0.75159 0.46351 0.81614 0.93340 0.75011 0.05158 0.04224 -0.03279 1.17425 0.81433 0.72786 0.69732 0.92473 0.86876 0.91756 0.20618 0.13922 0.21240 1.17424 0.81430 0.72844 0.69779 0.92471 0.86893 0.92131 0.20337 0.13856 0.19365 1.17470 0.81373 0.79140 0.34628 0.94728 0.77006 0.77751 0.09910 0.22883 0.24384 0.50670 0.25140 0.50880 0.26846 0.50711 0.26168 0.50716 0.25717 0.50735 0.24258 0.50761 0.27693 0.48647 0.16762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.432362 -0.005647 0.235679 -0.682591 -0.665301 -0.192739 0.241894 0.222741 0.231215 0.235669 0.250075 0.215455 0.345912 0.00000 -1.18160852e+00 5.59182901e-01 -3.32537778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0033 1.4213 -0.8452 3.4285 -45.8021 -33.6036 -34.9277 -1.0019 2.3763 3.1834 -7.6909 4.5075 3.1834 -1.0019 2.3763 3.1834 -14.3152 -1.6405 8.5263 2.2244 -0.5526 -0.2869 5.2876 5.9555 4.0926 -1.9423 -437.3427 -200.4976 -149.1694 -2.3881 2.6284 -0.8077 2.0985 -5.8263 12.7635 -98.7407 -97.5395 -59.6243 1.5501 -2.5015 -4.5412 0 -286.2004549 2.218E-9 6.257E-4 -5.7180259,3.351217,2.3668089,-0.74491,1.7667332,2.366814 C01 [X(C4H7N1O1)] -1.1816085 0.5591829 -0.3325378 @ -0.000455210 0.000184335 0.001863021 -0.001850518 -0.000019382 -0.000023136 0.000990067 -0.000105304 -0.002209665 -0.000213290 -0.000088594 0.000299760 0.000051448 -0.000043822 -0.000284633 0.001156245 -0.000012687 0.000308621 0.000389788 0.000097090 -0.000074839 -0.000100521 -0.000328952 -0.000151794 -0.000119160 0.000107050 -0.000089001 0.000225992 0.000098399 -0.000014228 0.000011905 0.000305674 0.000040264 -0.000125836 -0.000093174 0.000108694 0.000039091 -0.000100633 0.000226935 78.0489 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000006406 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 78.0489 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23357.inp" -scrdir="/scratch/" chk=000006406-Freq.chk nprocshared=8 mem=21GB #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 000006406 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (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| 0.002190 0.000623 0.022845 0.009006 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.076357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 224.3243449482 74 172 74 23 23 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 3.468401 0.000000 1.475470 2.691154 0.000000 2.490287 3.518309 1.548817 0.000000 2.391026 3.537796 1.541771 2.566932 0.000000 2.426455 1.194582 1.496651 2.483947 2.489880 0.000000 2.707909 4.541795 2.170150 1.104127 2.791045 3.432793 0.000000 2.786948 3.575419 2.205813 1.105784 3.530547 2.740579 1.797172 0.000000 3.449374 3.617805 2.200420 1.103607 2.836833 2.763072 1.797429 1.788020 0.000000 2.618210 4.556075 2.164339 2.788957 1.103366 3.436268 2.557861 3.798400 3.165943 0.000000 2.612143 3.605351 2.183910 3.520158 1.102022 2.743076 3.788070 4.366947 3.849688 1.791028 0.000000 3.372629 3.627912 2.190453 2.834477 1.102986 2.759945 3.169780 3.849906 2.658317 1.800232 1.796609 0.000000 0.992691 3.527744 2.032533 2.651322 3.274329 2.646690 2.955896 2.530798 3.677081 3.524701 3.542731 4.161015 0.000000 C4H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,5,6,3,2,1/E:(1,2)/CRV:3.2,5.1/rA:13ON1CCCC2HHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 4.6259162 2.7282544 2.6665725 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= 1275 NPrTT= 6475 LenC2= 1260 LenP2D= 4939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 4.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -286.046996092002 -286.048523009450 -0.001526917447 -286.146567968869 -0.098044959419 -286.145956154422 0.000611814447 -286.197720436779 -0.051764282357 -286.200403836795 -0.002683400016 -286.200449206509 -0.000045369714 -286.200451077427 -0.000001870918 -286.200458622464 -0.000007545037 -286.200458609062 0.000000013401 -286.200458632585 -0.000000023522 -286.200458644901 -0.000000012316 -286.200458646724 -0.000000001823 -286.200458646737 -0.000000000013 -286.200458646741 -0.000000000004 -286.200458647 15 2.847477073637e+02 -1.116333389938e+03 3.210608789799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782460. IVT= 36164 IEndB= 36164 NGot= 2818572288 MDV= 2814684425 LenX= 2814684425 LenY= 2814678508 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4763957. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.79D-15 2.38D-09 XBig12= 8.59D+01 4.61D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.79D-15 2.38D-09 XBig12= 1.05D+02 2.08D+00. 39 vectors produced by pass 2 Test12= 2.79D-15 2.38D-09 XBig12= 6.42D-01 1.42D-01. 39 vectors produced by pass 3 Test12= 2.79D-15 2.38D-09 XBig12= 9.76D-05 1.79D-03. 20 vectors produced by pass 4 Test12= 2.79D-15 2.38D-09 XBig12= 2.34D-08 4.05D-05. 3 vectors produced by pass 5 Test12= 2.79D-15 2.38D-09 XBig12= 7.16D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.144 0.432 45.142 0.602 -1.400 44.469 116.460 1.715 64.118 5.971 -1.685 70.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118.800S 2017-04-14T12:43:39.000+02:00 -18.78632 -14.02474 -10.01612 -9.95288 -9.91637 -9.90791 -0.95835 -0.84359 -0.74272 -0.65155 -0.59116 -0.51284 -0.44014 -0.41793 -0.37812 -0.36451 -0.35989 -0.34157 -0.32767 -0.30697 -0.30249 -0.29147 -0.25039 -0.03791 -0.01995 0.03173 0.07504 0.10118 0.10458 0.11765 0.12010 0.15510 0.16294 0.18278 0.19319 0.19852 0.23036 0.25490 0.27253 0.28111 0.30707 0.33749 0.35379 0.36351 0.38371 0.38691 0.44970 0.49050 0.51567 0.59840 0.63156 0.64776 0.67726 0.77859 0.80489 0.84492 0.86943 0.92015 0.98148 1.03534 1.04978 1.07673 1.09891 1.12077 1.19563 1.22854 1.31552 1.64249 22.40266 22.57042 22.59874 22.60574 31.47529 41.48491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.432357 -0.005639 0.235682 -0.682614 -0.665300 -0.192752 0.241900 0.222742 0.231222 0.235669 0.250076 0.215459 0.345911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N C C C C -0.086446 -0.005639 0.235682 0.013250 0.035904 -0.192752 0.00000 1.17572709e+00 -5.68679352e-01 -3.37251040e-01 6.01436589e+01 4.31949651e-01 4.51423790e+01 6.01808002e-01 -1.40044813e+00 4.44686388e+01 -18.7403 -0.0004 0.0008 0.0009 0.3601 20.7581 178.2337 178.6542 194.9360 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 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 178.2198 178.6268 194.9238 257.2090 337.2998 348.8105 382.0191 393.6728 565.4678 571.1327 679.1342 847.5874 933.1141 937.4454 1003.3776 1101.2145 1165.1605 1207.0998 1318.1840 1378.2975 1397.3190 1452.0884 1458.6823 1470.5592 1481.0252 2171.0683 2986.5339 3005.1273 3085.8655 3101.3212 3111.6611 3118.0142 3542.5960 3.3141 2.7924 1.2204 1.1387 1.5463 1.4549 3.2755 3.4069 5.2956 6.6252 4.6168 2.8774 1.5359 2.2869 1.2949 1.6366 2.3614 2.5773 1.7681 1.2022 1.2023 1.0504 1.0480 1.0579 1.0500 12.6624 1.0354 1.0348 1.0999 1.1011 1.1006 1.1012 1.0661 0.0620 0.0525 0.0273 0.0444 0.1036 0.1043 0.2816 0.3111 0.9977 1.2733 1.2546 1.2179 0.7879 1.1841 0.7681 1.1693 1.8889 2.2126 1.8101 1.3456 1.3831 1.3049 1.3139 1.3479 1.3569 35.1652 5.4411 5.5062 6.1709 6.2397 6.2787 6.3080 7.8830 3.9815 2.0077 2.9255 3.1101 52.0567 94.9413 19.5856 8.2365 5.9027 5.5587 5.2319 19.4854 2.5473 29.5662 2.3202 58.9710 49.5792 53.9353 42.8437 23.2167 14.3859 6.4351 1.7366 7.3376 17.1016 1.0580 12.2626 8.8933 22.2070 6.7281 24.6051 15.9273 8.3569 8 7 6 6 6 6 1 1 1 1 1 1 1 0.12 -0.04 0.02 0.01 0.23 -0.18 0.00 -0.08 0.06 0.09 -0.03 0.05 -0.24 0.00 0.00 0.00 -0.08 0.06 0.10 0.10 -0.03 0.23 -0.07 0.10 0.01 -0.10 0.07 -0.21 0.08 -0.33 -0.15 -0.08 0.18 -0.56 0.06 0.09 0.37 -0.13 0.01 -0.13 -0.03 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