Gaussian 09 GINC-KIMIK2035 CBGUSER 000239825 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5972.inp" -scrdir="/scratch/" chk=000239825.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 000239825 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 29 3 9 10 4 6 11 5 12 13 7 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4347 0.9774 1.4968 1.4931 1.4912 1.5429 1.5523 1.1251 1.5439 1.1086 1.1117 1.5354 1.5312 1.1215 1.105 1.1032 1.0957 1.0946 1.0952 1.093 1.0982 1.0953 1.1013 1.0994 1.1029 1.1026 1.099 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 3 3 9 2 2 2 4 4 6 3 3 3 5 5 12 4 4 4 7 7 8 1 1 1 3 3 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 29 9 10 10 4 6 11 6 11 11 5 12 13 12 13 13 7 8 14 8 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.5254 111.7609 113.5494 110.3661 110.9932 113.3782 106.3097 109.8661 108.1435 107.9154 114.7652 110.0199 108.5015 108.8716 108.5806 105.7046 111.5434 111.8411 106.6981 110.9848 107.6202 107.8976 111.2571 102.5918 108.4942 112.6615 111.9833 109.3899 111.4914 111.3879 111.0646 107.8891 107.2084 107.5995 111.7592 111.4754 111.2301 108.0072 108.1236 105.9942 109.375 115.2544 108.4989 108.5422 106.8345 108.0103 108.3206 115.1768 109.2938 108.2561 107.0383 108.4568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 29 29 29 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 6 6 6 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 15 16 4 6 11 4 6 11 23 24 25 23 24 25 26 27 28 26 27 28 5 12 13 5 12 13 5 12 13 1 15 16 1 15 16 1 15 16 7 8 14 7 8 14 7 8 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 50.6584 171.3555 -72.96 -167.5082 68.2687 -50.1339 66.8482 -57.3749 -175.7775 55.5523 -67.0364 171.7442 -177.0699 60.3413 -60.878 -166.9822 71.6668 -50.6907 66.6351 -54.716 -177.0734 88.7549 -34.4208 -149.6166 -145.0488 91.7755 -23.4203 -27.4943 -150.67 94.1342 -177.234 68.1893 -55.6266 57.9327 -56.6441 179.5401 -59.7638 -174.3405 61.8437 61.2886 -63.6728 178.5593 -174.9227 60.1159 -57.652 -60.2968 174.7419 56.974 -65.2297 55.3511 175.2735 60.2077 -179.2115 -59.2891 178.0585 -61.3607 58.5617 -179.0347 59.9869 -58.079 55.6948 -65.2835 176.6505 -61.9873 177.0344 58.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 4851 NPrTT= 23703 LenC2= 4730 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.48D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00251 0.00278 0.00298 0.00327 0.00424 0.00451 0.00492 0.00802 0.01333 0.03244 0.03546 0.04190 0.04684 0.04787 0.04799 0.04946 0.05153 0.05402 0.05484 0.05504 0.05514 0.05853 0.05930 0.06725 0.06790 0.07262 0.07310 0.08948 0.11827 0.12699 0.14029 0.14659 0.15789 0.15991 0.16000 0.16000 0.16000 0.16000 0.16018 0.16043 0.16063 0.16092 0.16248 0.16440 0.17316 0.17675 0.17852 0.18940 0.19566 0.21251 0.22445 0.23610 0.26489 0.27866 0.28593 0.29072 0.29629 0.30680 0.31344 0.31793 0.32492 0.32789 0.33072 0.33145 0.33297 0.33353 0.33428 0.33492 0.33550 0.33786 0.33840 0.33975 0.34074 0.34207 0.34249 0.34313 0.34502 0.35478 0.42029 0.51552 RFO step: Lambda=-3.47786553D-08. 1 2 0.00117956 0.00000065 0.00000056 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78488 1.87302 2.82215 2.78524 2.78771 2.93354 2.94590 2.10125 2.94236 2.09304 2.09432 2.92826 2.92313 2.10042 2.08490 2.10036 2.09319 2.09074 2.08979 2.09221 2.08750 2.08851 2.08920 2.11629 2.09047 2.09049 2.11366 2.08507 1.89582 2.00201 2.03008 1.96168 1.96961 1.96929 1.83704 1.93454 1.88727 1.85802 2.02647 1.90107 1.88370 1.89632 1.88184 1.86838 1.95342 1.97316 1.84928 1.93963 1.86368 1.87725 1.96140 1.81682 1.92860 1.93516 1.92328 1.89522 1.94778 1.94024 1.93286 1.88480 1.86843 1.88691 1.93282 1.93940 1.94088 1.89234 1.89223 1.86385 1.91521 2.00124 1.90869 1.88326 1.88006 1.87136 1.90597 1.99310 1.92730 1.87385 1.87717 1.88239 1.00501 3.10026 -1.15121 -2.69920 1.37429 -0.64479 1.24418 -0.96552 -2.98460 0.87370 -1.24872 2.93239 -3.03865 1.12212 -0.97996 -2.87899 1.30637 -0.81832 1.04654 -1.05128 3.10722 1.56789 -0.57871 -2.60142 -2.48721 1.64938 -0.37334 -0.45677 -2.60337 1.65710 -2.96176 1.29621 -0.80257 1.09316 -0.93205 -3.03083 -0.95527 -2.98048 1.20392 1.15589 -1.05047 -3.10228 -2.97822 1.09860 -0.95321 -0.95897 3.11785 1.06604 -1.19120 0.91425 3.01227 1.03327 3.13872 -1.04644 3.07573 -1.10200 0.99602 -3.10302 1.07587 -0.99788 0.96649 -1.13781 3.07162 -1.06767 3.11122 1.03746 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00005 0.00010 0.00008 -0.00012 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00013 -0.00006 -0.00009 -0.00004 0.00002 -0.00004 0.00008 0.00009 -0.00001 -0.00002 -0.00007 0.00004 -0.00003 0.00010 -0.00008 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00010 -0.00001 0.00007 -0.00003 0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00003 -0.00003 -0.00007 0.00000 0.00007 0.00002 0.00001 -0.00003 -0.00009 -0.00007 0.00005 0.00010 0.00006 -0.00004 -0.00004 -0.00006 0.00000 0.00009 0.00006 0.00113 0.00104 0.00110 -0.00033 -0.00017 -0.00027 -0.00010 0.00007 -0.00004 -0.00027 -0.00025 -0.00021 -0.00053 -0.00051 -0.00047 -0.00021 -0.00016 -0.00017 -0.00001 0.00004 0.00004 -0.00046 -0.00049 -0.00057 -0.00062 -0.00065 -0.00073 -0.00049 -0.00052 -0.00059 0.00024 0.00032 0.00029 0.00043 0.00052 0.00048 0.00030 0.00039 0.00035 0.00005 0.00010 0.00006 0.00004 0.00010 0.00005 0.00017 0.00023 0.00018 0.00011 0.00005 0.00009 0.00004 -0.00002 0.00003 0.00009 0.00003 0.00007 -0.00001 -0.00003 0.00000 0.00010 0.00008 0.00010 0.00005 0.00003 0.00006 0.00008 -0.00001 0.00016 0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00012 -0.00006 -0.00008 -0.00018 0.00005 0.00012 0.00002 -0.00005 -0.00002 -0.00014 0.00013 0.00004 -0.00008 0.00006 -0.00010 -0.00006 -0.00005 0.00017 -0.00007 -0.00008 0.00004 0.00000 -0.00002 -0.00015 0.00004 0.00007 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00006 0.00011 0.00002 0.00002 -0.00007 0.00002 0.00002 -0.00003 0.00008 0.00000 -0.00002 -0.00006 -0.00002 0.00001 0.00005 0.00005 0.00072 0.00070 0.00062 -0.00012 -0.00020 -0.00011 0.00031 0.00023 0.00032 0.00026 0.00035 0.00033 -0.00011 -0.00002 -0.00005 -0.00051 -0.00046 -0.00047 -0.00014 -0.00009 -0.00010 -0.00089 -0.00110 -0.00100 -0.00072 -0.00093 -0.00084 -0.00093 -0.00114 -0.00105 0.00046 0.00061 0.00055 0.00033 0.00048 0.00042 0.00047 0.00062 0.00056 -0.00023 -0.00021 -0.00025 -0.00003 -0.00002 -0.00005 -0.00013 -0.00011 -0.00015 -0.00033 -0.00033 -0.00033 -0.00022 -0.00021 -0.00022 -0.00024 -0.00024 -0.00024 0.00004 -0.00004 -0.00004 0.00005 -0.00004 -0.00003 0.00004 -0.00004 -0.00004 -0.00002 0.00003 0.00020 0.00015 0.00012 -0.00014 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00006 0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00017 -0.00005 -0.00021 -0.00023 -0.00004 0.00009 0.00004 -0.00010 0.00006 -0.00004 0.00012 0.00001 -0.00015 0.00011 -0.00014 0.00004 -0.00013 0.00016 -0.00004 -0.00007 0.00007 0.00002 -0.00012 -0.00015 0.00011 0.00004 0.00011 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00004 -0.00012 -0.00005 -0.00006 0.00017 0.00004 0.00003 -0.00011 -0.00007 -0.00005 0.00002 0.00017 0.00006 -0.00006 -0.00010 -0.00008 0.00001 0.00014 0.00011 0.00185 0.00174 0.00172 -0.00046 -0.00036 -0.00038 0.00021 0.00030 0.00029 0.00000 0.00010 0.00012 -0.00064 -0.00053 -0.00052 -0.00072 -0.00062 -0.00064 -0.00014 -0.00005 -0.00006 -0.00136 -0.00160 -0.00157 -0.00135 -0.00159 -0.00156 -0.00142 -0.00166 -0.00164 0.00070 0.00094 0.00084 0.00076 0.00100 0.00090 0.00077 0.00101 0.00091 -0.00018 -0.00011 -0.00019 0.00001 0.00008 0.00000 0.00004 0.00012 0.00003 -0.00023 -0.00028 -0.00024 -0.00017 -0.00023 -0.00019 -0.00015 -0.00021 -0.00017 0.00004 -0.00007 -0.00004 0.00014 0.00004 0.00007 0.00009 -0.00001 0.00002 2.78486 1.87305 2.82235 2.78539 2.78783 2.93340 2.94588 2.10124 2.94234 2.09305 2.09434 2.92826 2.92317 2.10042 2.08488 2.10036 2.09320 2.09073 2.08979 2.09221 2.08746 2.08849 2.08914 2.11632 2.09044 2.09047 2.11368 2.08504 1.89566 2.00195 2.02987 1.96145 1.96957 1.96938 1.83709 1.93445 1.88733 1.85797 2.02659 1.90108 1.88355 1.89643 1.88170 1.86842 1.95329 1.97332 1.84924 1.93956 1.86375 1.87727 1.96128 1.81667 1.92872 1.93520 1.92338 1.89522 1.94776 1.94024 1.93286 1.88477 1.86845 1.88694 1.93269 1.93935 1.94082 1.89252 1.89226 1.86388 1.91511 2.00117 1.90864 1.88328 1.88024 1.87142 1.90591 1.99300 1.92722 1.87386 1.87730 1.88250 1.00686 3.10201 -1.14949 -2.69966 1.37393 -0.64517 1.24439 -0.96522 -2.98431 0.87370 -1.24861 2.93251 -3.03929 1.12159 -0.98048 -2.87971 1.30575 -0.81895 1.04640 -1.05133 3.10715 1.56653 -0.58031 -2.60299 -2.48856 1.64779 -0.37490 -0.45819 -2.60503 1.65547 -2.96106 1.29715 -0.80174 1.09392 -0.93105 -3.02993 -0.95450 -2.97948 1.20483 1.15571 -1.05058 -3.10247 -2.97821 1.09869 -0.95321 -0.95893 3.11796 1.06607 -1.19143 0.91396 3.01203 1.03310 3.13849 -1.04663 3.07558 -1.10221 0.99586 -3.10298 1.07581 -0.99792 0.96663 -1.13777 3.07170 -1.06758 3.11121 1.03748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.006478 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.554603e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 29 3 9 10 4 6 11 5 12 13 7 8 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4737 0.9912 1.4934 1.4739 1.4752 1.5524 1.5589 1.1119 1.557 1.1076 1.1083 1.5496 1.5469 1.1115 1.1033 1.1115 1.1077 1.1064 1.1059 1.1071 1.1047 1.1052 1.1056 1.1199 1.1062 1.1062 1.1185 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 3 3 9 2 2 2 4 4 6 3 3 3 5 5 12 4 4 4 7 7 8 1 1 1 3 3 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 29 9 10 10 4 6 11 6 11 11 5 12 13 12 13 13 7 8 14 8 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.6226 114.7066 116.315 112.3961 112.8503 112.832 105.2549 110.8411 108.1327 106.4566 116.108 108.9232 107.9279 108.6513 107.8215 107.05 111.9225 113.0536 105.956 111.1327 106.781 107.5583 112.3801 104.0963 110.5009 110.8764 110.1956 108.5879 111.5993 111.1673 110.745 107.9913 107.0531 108.1117 110.7422 111.1192 111.204 108.4233 108.4166 106.791 109.7337 114.6627 109.3597 107.9027 107.7196 107.2211 109.2038 114.1962 110.4263 107.3636 107.5536 107.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 29 29 29 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 6 6 6 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 15 16 4 6 11 4 6 11 23 24 25 23 24 25 26 27 28 26 27 28 5 12 13 5 12 13 5 12 13 1 15 16 1 15 16 1 15 16 7 8 14 7 8 14 7 8 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 57.5827 177.6319 -65.9595 -154.6527 78.741 -36.9438 71.2861 -55.3202 -171.005 50.0593 -71.5463 168.0137 -174.1018 64.2926 -56.1474 -164.954 74.8496 -46.8862 59.9625 -60.2339 178.0303 89.8332 -33.1576 -149.0506 -142.5068 94.5023 -21.3906 -26.1711 -149.162 94.945 -169.6964 74.2673 -45.984 62.6336 -53.4026 -173.654 -54.7329 -170.7692 68.9795 66.2278 -60.1877 -177.7476 -170.6392 62.9452 -54.6147 -54.9451 178.6394 61.0795 -68.2508 52.3825 172.5905 59.202 179.8353 -59.9567 176.2266 -63.1402 57.0678 -177.7897 61.6431 -57.1742 55.3756 -65.1915 175.9911 -61.1732 178.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801980 0.000000 2.466339 1.496838 0.000000 2.928552 2.505152 1.542890 0.000000 4.027046 3.356155 2.599998 1.543935 0.000000 1.434676 2.548366 1.552313 2.533371 3.851620 0.000000 3.931426 4.147911 3.108825 2.545997 1.535387 4.141204 0.000000 5.159483 3.220647 3.135867 2.547003 1.531172 4.642973 2.527002 0.000000 4.362776 1.493147 2.475317 3.830795 4.551021 3.098318 5.010452 4.279080 0.000000 4.362190 1.491218 2.499578 3.064863 4.181655 3.022449 5.251422 4.092534 2.450105 0.000000 2.709551 2.110055 1.125125 2.174294 2.626966 2.179472 2.604222 3.084848 2.601744 3.432281 0.000000 3.674955 2.584860 2.186504 1.108650 2.172585 3.051708 3.493915 2.783236 4.060715 2.610204 3.055440 0.000000 2.395698 3.394151 2.169066 1.111660 2.171014 2.507975 2.778447 3.493274 4.618317 3.802104 2.731592 1.769770 0.000000 4.636612 4.268190 3.526768 2.153237 1.121469 4.611154 2.158138 2.158149 5.568481 4.842684 3.691679 2.449087 2.441411 0.000000 1.992649 2.915776 2.225447 2.789296 4.292844 1.105044 4.847096 5.099938 3.645905 2.819932 3.124179 2.940951 2.636789 4.870362 0.000000 2.068649 2.810104 2.215553 3.509791 4.716149 1.103152 4.865636 5.324472 2.792265 3.338997 2.549785 4.008753 3.589234 5.577326 1.802079 0.000000 3.760660 3.800984 2.831013 2.853686 2.188723 3.854789 1.095656 2.794771 4.367727 5.100552 1.985619 3.869058 3.216358 3.088896 4.740003 4.362290 0.000000 3.493419 4.694804 3.412339 2.773863 2.186627 4.068385 1.094596 3.487310 5.571587 5.686267 3.011532 3.768712 2.551323 2.511617 4.722392 4.851616 1.770704 0.000000 4.995525 5.021507 4.132007 3.501689 2.183008 5.230113 1.095162 2.780865 5.838165 6.141199 3.564894 4.328760 3.758604 2.488660 5.931593 5.924174 1.763471 1.767042 0.000000 6.017381 4.250788 4.135335 3.506722 2.186284 5.629574 2.761587 1.092969 5.176459 5.158341 3.905272 3.782924 4.333656 2.520843 6.139628 6.291519 3.103538 3.775775 2.566175 0.000000 5.044685 2.641889 2.815180 2.814450 2.186697 4.362764 2.835475 1.098167 3.414481 3.762698 2.586657 3.157234 3.841853 3.090334 4.950737 4.842870 2.661261 3.836012 3.204122 1.772750 0.000000 5.625413 3.254713 3.488349 2.794620 2.181475 4.943701 3.486909 1.095320 4.446391 3.748482 3.740254 2.577647 3.781786 2.494385 5.191025 5.654996 3.815984 4.337791 3.775795 1.771749 1.751730 0.000000 4.465292 2.129188 2.683783 4.041066 4.467497 3.442334 4.621774 4.160563 1.101310 3.404007 2.322431 4.504825 4.817324 5.562413 4.231813 3.107233 3.806901 5.239487 5.356241 4.910750 3.178500 4.568155 0.000000 4.168060 2.199745 2.859822 4.326737 5.270202 2.895920 5.642031 5.220713 1.099401 2.779128 3.068900 4.570548 4.919018 6.264030 3.372057 2.255670 4.974175 6.037578 6.554214 6.155540 4.418333 5.391563 1.786513 0.000000 5.428978 2.119204 3.413957 4.598944 5.210063 4.114751 5.802936 4.650211 1.102944 2.684123 3.580339 4.642147 5.484059 6.182915 4.517798 3.810970 5.192417 6.469425 6.538154 5.484311 3.745316 4.645568 1.770009 1.781852 0.000000 5.438080 2.114972 3.422064 3.939504 4.830588 4.077235 5.967023 4.408550 2.729550 1.102594 4.214935 3.387500 4.781403 5.467836 3.902110 4.270682 5.791193 6.529238 6.757235 5.393874 4.010368 3.897661 3.702762 3.180828 2.496031 0.000000 4.232576 2.196814 2.924176 3.668740 4.977851 2.863277 5.922570 5.082220 2.735461 1.099024 3.881043 3.292041 4.170507 5.631826 2.438915 2.980396 5.715428 6.211664 6.891865 6.162868 4.724503 4.805862 3.768693 2.611422 3.042218 1.784035 0.000000 4.379310 2.128683 2.679526 2.646423 3.789726 3.243054 5.047356 3.859848 3.406440 1.104258 3.720077 1.862170 3.303682 4.226067 2.847319 3.858309 5.130762 5.413382 5.909426 4.919835 3.837018 3.372395 4.237648 3.779788 3.700673 1.774433 1.787644 0.000000 0.977385 3.995717 2.593875 3.116041 3.883419 1.999220 3.436741 4.999226 4.423946 4.839833 2.412050 4.055092 2.694527 4.579247 2.833062 2.428270 3.123204 2.981564 4.445100 5.744194 4.828619 5.636655 4.281754 4.329342 5.518502 5.863291 4.843077 4.926518 0.000000 1.3617580 1.0087039 0.7231887 -9.90648 -9.89168 -9.87741 -9.87310 -9.85957 -0.93529 -0.83166 -0.72542 -0.67144 -0.63668 -0.60781 -0.60229 -0.58060 -0.52062 -0.48404 -0.44584 -0.43269 -0.41813 -0.40113 -0.39219 -0.37995 -0.37022 -0.36273 -0.35097 -0.34209 -0.33046 -0.32265 -0.31282 -0.30836 -0.29624 -0.27807 -0.27284 -0.26726 -0.25927 -0.22005 -0.15645 0.03827 0.06832 0.08718 0.09198 0.10525 0.10689 0.11541 0.12456 0.12930 0.13747 0.14301 0.14835 0.15269 0.16977 0.17382 0.17596 0.17997 0.19205 0.19774 0.20481 0.21386 0.21993 0.22278 0.22948 0.23079 0.24823 0.24956 0.26878 0.28114 0.29173 0.30768 0.31427 0.32960 0.33560 0.34273 0.34986 0.35904 0.36291 0.37164 0.37655 0.38692 0.39949 0.42961 0.43516 0.46257 0.48053 0.49980 0.50482 0.52171 0.54303 0.56806 0.62965 0.65305 0.70631 0.71346 0.78994 0.82803 0.85392 0.87909 0.90770 0.91058 0.92836 0.96074 0.97165 0.99846 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3.844629 5.162998 2.913264 6.117161 5.290584 2.782695 1.118503 3.862843 3.518761 4.344882 5.809761 2.611987 2.793556 5.926848 6.373160 7.103392 6.389095 4.941591 5.012671 3.815295 2.693101 3.078478 1.792580 0.000000 4.491007 2.128323 2.707618 2.812196 4.025316 3.216292 5.281378 4.173222 3.407022 1.103369 3.742195 2.076171 3.431813 4.436487 2.805722 3.670467 5.390054 5.584622 6.170423 5.249743 4.169848 3.693006 4.232128 3.832630 3.678230 1.782540 1.795881 0.000000 0.991161 4.011281 2.681555 3.337767 4.093233 2.021646 3.627129 5.124113 4.407029 4.906339 2.426947 4.278834 2.977583 4.856781 2.876593 2.432980 3.203752 3.242383 4.640339 5.874221 4.855509 5.783556 4.242156 4.294984 5.508718 5.916784 4.892948 5.061484 0.000000 1.3264911 0.9786146 0.6975660 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4851 NPrTT= 23703 LenC2= 4720 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -445.293829626891 -445.373537187802 -0.079707560910 -445.570819331671 -0.197282143870 -445.573912849890 -0.003093518219 -445.577044772438 -0.003131922548 -445.577099194848 -0.000054422410 -445.577104512610 -0.000005317761 -445.577313867123 -0.000209354513 -445.577313954410 -0.000000087287 -445.577314064129 -0.000000109719 -445.577314091770 -0.000000027641 -445.577314093327 -0.000000001557 -445.577314093391 -0.000000000064 -445.577314093384 0.000000000006 -445.577314093401 -0.000000000016 -445.577314093 15 4.435139468832e+02 -2.249503274662e+03 7.541969082411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 939524096 MDV= 893448265 LenX= 893448265 LenY= 893428780 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08676184e-01 4.47900054e-01 -3.54437737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001403235 -0.025373174 0.004412378 0.014440224 0.000844750 -0.003105691 -0.001195380 0.003284808 0.003205838 -0.000764462 -0.006774694 0.005113585 -0.004838748 -0.003528369 0.007074302 0.002905627 0.006023658 0.002060893 -0.002704297 -0.001617747 0.001296498 0.000885706 0.004539050 -0.001549499 -0.014761411 0.005809961 0.003860091 -0.015282812 0.003876662 -0.002137045 0.005390979 0.001610759 0.007434858 -0.000666314 -0.000444835 -0.002210579 -0.000559954 0.001769664 -0.001865602 0.003391187 0.001875847 -0.004397583 -0.001064871 0.006025143 -0.000812359 0.003099571 0.006930454 -0.000557678 0.002566173 0.002775726 -0.006037066 0.002687676 -0.007660662 0.001478127 -0.006513022 0.000165031 -0.002137899 -0.009060709 -0.001149220 -0.002616843 0.003035038 0.000936003 -0.002518205 -0.000038098 0.003277257 0.005960074 -0.000990603 -0.001998062 -0.002238921 0.009186124 -0.002955182 0.000634091 0.000993911 0.001926547 0.000502185 0.001010912 0.002136356 0.000112245 0.009751980 -0.002782947 -0.000307419 0.002461609 0.001604970 -0.000078971 -0.004769271 -0.001127754 -0.010573804 0.025373174 0.005444916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.583577204880 -445.583585890050 -0.000008685170 -445.583585835465 0.000000054585 -445.583585977738 -0.000000142273 -445.583585980090 -0.000000002352 -445.583585980613 -0.000000000523 -445.583585980628 -0.000000000016 -445.583585980629 0.000000000000 -445.583585981 8 4.432068897366e+02 -2.235258466795e+03 7.472784189499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 939524096 MDV= 893448265 LenX= 893448265 LenY= 893428780 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= 9591 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 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 -18.756840 -13.986608 -9.934944 -9.925021 -9.912057 -9.909959 -9.893637 -9.879013 -9.875681 -9.866714 -0.921556 -0.832685 -0.720785 -0.672627 -0.637289 -0.603758 -0.599833 -0.578102 -0.517632 -0.483130 -0.442128 -0.431945 -0.413865 -0.398868 -0.387921 -0.378848 -0.369201 -0.361883 -0.347222 -0.339374 -0.326693 -0.323949 -0.316982 -0.309621 -0.299112 -0.279813 -0.272428 -0.267112 -0.259990 -0.221549 -0.151747 0.035741 0.064196 0.087546 0.095145 0.103764 0.107274 0.115551 0.121931 0.127473 0.135298 0.142494 0.146515 0.147896 0.166850 0.168536 0.173303 0.177130 0.187763 0.190441 0.197370 0.210248 0.213720 0.215587 0.217828 0.230712 0.240464 0.249098 0.261365 0.274502 0.290243 0.298997 0.309267 0.323100 0.337745 0.339910 0.347016 0.357009 0.362454 0.373702 0.380078 0.384851 0.393864 0.420700 0.428435 0.456817 0.473041 0.492874 0.496852 0.523364 0.541414 0.555283 0.630018 0.657042 0.690993 0.718103 0.777450 0.824772 0.852581 0.863408 0.897702 0.904468 0.912805 0.955527 0.966662 0.984552 1.020318 1.025511 1.032907 1.049783 1.058735 1.073743 1.092523 1.101707 1.131319 1.143702 1.159073 1.173364 1.193100 1.215304 1.228218 1.277577 1.305098 1.311265 1.390511 1.398477 1.505044 1.679572 22.466941 22.530868 22.567306 22.602095 22.641313 22.648851 22.674266 22.699971 31.536913 41.495432 29.118962 22.049881 15.959087 15.959311 15.957885 15.957890 15.960371 15.956985 15.957293 15.957192 2.537020 1.747752 1.365075 1.523136 1.410838 1.413165 1.424802 1.474691 1.412419 1.302305 1.367025 1.250309 1.130339 1.085757 1.016086 1.255869 1.031328 1.055659 1.200563 1.077983 1.061852 1.188274 1.237111 1.305722 1.149582 1.796602 1.339001 1.297332 1.357657 2.166757 1.786578 1.448831 1.261078 1.082385 1.149828 1.208718 1.319737 1.043708 1.101817 1.084554 1.222948 1.269336 1.509268 1.160506 1.168562 1.212204 1.094876 1.018163 1.335948 1.178673 1.182622 1.320960 1.477520 1.379206 1.428438 1.260142 1.495730 1.316553 1.373060 1.292547 1.379574 1.372551 1.411182 1.660450 1.440027 1.475668 1.308414 1.696377 1.920200 1.727578 2.216098 2.435689 1.719662 1.943697 2.713980 2.086403 2.285836 2.284313 1.830051 1.782170 1.882761 2.127872 1.953853 2.323190 2.338072 2.390748 2.637065 2.605982 2.773454 2.898674 3.022187 2.868820 3.061710 2.925921 2.922616 2.890595 2.913738 2.794022 2.669713 2.573282 2.788161 2.703579 2.629234 2.637681 2.634239 2.660473 2.652717 2.705810 2.656679 2.612204 2.652238 2.632811 2.699780 2.781079 3.113853 2.885208 3.939881 4.778716 57.409335 57.407544 57.391200 57.398057 57.394967 57.397007 57.388683 57.376579 80.070963 105.849926 4.432068897366D+02 PT1066.400S Sun Feb 4 07:16:31 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.424829 -0.101858 -0.071099 -0.427080 -0.039703 -0.389726 -0.732388 -0.700693 -0.636857 -0.643392 0.191254 0.195862 0.230392 0.193931 0.223606 0.201780 0.199264 0.219035 0.221110 0.199780 0.243311 0.209710 0.222874 0.197333 0.227106 0.227901 0.202960 0.225497 0.334918 0.00000 -9.90996 -9.89364 -9.87901 -9.87568 -9.86671 -0.92156 -0.83269 -0.72079 -0.67263 -0.63729 -0.60376 -0.59983 -0.57810 -0.51763 -0.48313 -0.44213 -0.43194 -0.41386 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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 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 -18.75684 -13.98661 -9.93494 -9.92502 -9.91206 -9.90996 -9.89364 -9.87901 -9.87568 -9.86671 -0.92156 -0.83269 -0.72079 -0.67263 -0.63729 -0.60376 -0.59983 -0.57810 -0.51763 -0.48313 -0.44213 -0.43194 -0.41386 -0.39887 -0.38792 -0.37885 -0.36920 -0.36188 -0.34722 -0.33937 -0.32669 -0.32395 -0.31698 -0.30962 -0.29911 -0.27981 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0.01592 -0.01192 -0.00889 -0.01390 -0.02167 0.01813 0.00486 -0.02417 -0.03079 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 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 H 1S 2S 12 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 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 H 1S|2S|12 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85946 0.94819 0.90804 1.31979 1.05007 1.05998 0.51920 0.35983 0.27624 1.15934 0.83100 0.82574 0.72814 1.18797 0.94038 0.89314 0.38294 0.13780 0.02305 1.17442 0.81405 0.73379 0.55595 0.87582 0.77944 0.91673 0.02672 0.02246 0.14489 1.17430 0.81414 0.72285 0.64808 0.85534 0.92217 0.87913 0.05318 0.17672 0.15670 1.17437 0.81418 0.72565 0.55509 0.86643 0.85755 0.87149 0.08429 0.02863 0.06646 1.17443 0.81417 0.74151 0.63219 0.91663 0.72241 0.93591 0.13583 0.07160 0.24351 1.17428 0.81433 0.72563 0.68830 0.91294 0.89941 0.88459 0.24213 0.20425 0.17146 1.17427 0.81433 0.72621 0.68676 0.91015 0.87435 0.91508 0.19748 0.13819 0.24937 1.17430 0.81433 0.73405 0.68391 0.91285 0.91023 0.84976 0.19844 0.20443 0.13951 1.17428 0.81436 0.73167 0.69576 0.90863 0.93453 0.83535 0.19376 0.22438 0.12359 0.51793 0.29808 0.51508 0.28954 0.51089 0.26926 0.51753 0.29032 0.51793 0.25609 0.51614 0.28807 0.51223 0.29390 0.51113 0.26847 0.51118 0.27440 0.51150 0.29298 0.51151 0.26210 0.51152 0.27639 0.51373 0.26781 0.51029 0.30226 0.51263 0.26343 0.51283 0.26395 0.51102 0.29372 0.51459 0.25803 0.49078 0.17727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.433172 -0.109512 -0.044280 -0.402608 -0.044135 -0.388176 -0.717307 -0.686179 -0.621815 -0.636296 0.183989 0.195374 0.219842 0.192153 0.225980 0.195789 0.193864 0.220406 0.214420 0.195523 0.226387 0.212091 0.218465 0.187457 0.223938 0.223214 0.195257 0.227382 0.331950 0.00000 1.10026822e-01 5.70187923e-01 -3.51401563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2797 1.4493 -0.8932 1.7252 -66.4558 -70.7124 -60.7332 6.0260 -1.1650 2.5237 -0.4887 -4.7453 5.2340 6.0260 -1.1650 2.5237 3.3145 11.8100 -1.1181 -5.3372 4.4737 0.2993 7.5960 -6.7646 -5.3744 3.2164 -1222.0991 -933.8076 -353.0595 -66.8466 -38.1466 -41.0960 -26.6382 -49.1139 -36.9305 -391.5750 -262.0913 -196.7392 -14.2897 -23.0283 -41.3084 0 -445.583586 5.552E-9 1.738E-5 -0.3633188,-3.5280091,3.891328,4.4802073,-0.8661648,1.876275 C01 [X(C8H19N1O1)] 0.1100268 0.5701879 -0.3514016 @ -0.000015124 -0.000040307 0.000022328 -0.000044528 0.000025396 -0.000008373 -0.000008964 -0.000054788 0.000022396 0.000009087 0.000013404 -0.000014013 0.000007879 -0.000001432 0.000021683 0.000003548 0.000059050 -0.000013515 -0.000002030 -0.000003929 -0.000005494 -0.000011907 0.000041335 -0.000031845 -0.000012389 0.000045663 -0.000026794 0.000007022 0.000001236 0.000040791 0.000006936 -0.000010700 -0.000003543 0.000012662 -0.000005338 0.000000897 -0.000001506 -0.000010679 -0.000015762 0.000001671 0.000001616 0.000005318 0.000001974 -0.000023802 -0.000013799 0.000000302 -0.000001400 -0.000000133 -0.000001217 0.000007115 -0.000001784 0.000001763 0.000007958 -0.000005517 0.000002062 0.000003516 0.000002332 0.000000120 -0.000013278 0.000016666 0.000000425 -0.000009825 0.000020071 0.000000877 -0.000011582 0.000005081 0.000007517 -0.000007285 0.000020292 0.000011685 -0.000004237 -0.000001321 0.000003702 -0.000006194 0.000014634 0.000010018 -0.000007355 -0.000005257 0.000008442 -0.000004167 -0.000007717 -0.000001356 -0.000009924 -0.000011812 0.000001328 0.000019933 -0.000025808 126.0917 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239825 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6568.inp" -scrdir="/scratch/" chk=000239825-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 000239825 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000069 0.091048 0.032124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.1895505099 138 316 138 41 41 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.837896 0.000000 2.520193 1.493415 0.000000 3.047194 2.537844 1.552365 0.000000 4.110836 3.431598 2.638469 1.557031 0.000000 1.473693 2.543070 1.558903 2.561632 3.886655 0.000000 3.962148 4.296519 3.215463 2.574315 1.549569 4.200759 0.000000 5.227341 3.328053 3.177323 2.589092 1.546854 4.690253 2.553874 0.000000 4.459602 1.473883 2.498526 3.828551 4.499476 3.236299 5.057099 4.162664 0.000000 4.463606 1.475195 2.521858 3.185082 4.334523 3.037410 5.432340 4.292255 2.450583 0.000000 2.691710 2.083393 1.111935 2.172704 2.663565 2.156080 2.755541 3.082523 2.533249 3.413916 0.000000 3.826130 2.604801 2.179859 1.107589 2.180401 3.089012 3.513361 2.846675 4.057149 2.758453 3.035199 0.000000 2.535547 3.407762 2.167316 1.108266 2.169989 2.523284 2.749872 3.521565 4.642479 3.905517 2.726952 1.781806 0.000000 4.758896 4.302491 3.541607 2.147383 1.111493 4.639260 2.152000 2.159983 5.491681 4.966924 3.720594 2.420469 2.452038 0.000000 2.044746 2.931968 2.207532 2.766946 4.279445 1.103282 4.834730 5.142276 3.851396 2.889862 3.083745 2.948121 2.578810 4.834886 0.000000 2.134107 2.710770 2.204958 3.525003 4.760056 1.111461 4.996411 5.347880 2.900499 3.178680 2.554222 3.994652 3.618518 5.608879 1.798426 0.000000 3.752537 4.004418 2.983267 2.913642 2.211733 3.943531 1.107669 2.818868 4.466172 5.315864 2.184190 3.932927 3.210662 3.093636 4.778349 4.535722 0.000000 3.520775 4.808050 3.500930 2.781091 2.205296 4.107310 1.106369 3.522387 5.640070 5.824765 3.166785 3.757431 2.495637 2.521424 4.659961 4.986102 1.791096 0.000000 5.033116 5.192675 4.249240 3.533000 2.199563 5.302001 1.105870 2.811051 5.885945 6.342449 3.732338 4.346305 3.735591 2.474435 5.927797 6.072643 1.779979 1.791006 0.000000 6.077021 4.392369 4.200655 3.547530 2.198093 5.687627 2.774641 1.107149 5.088611 5.379749 3.946010 3.838754 4.351713 2.511826 6.181658 6.345261 3.112593 3.802035 2.575920 0.000000 5.068506 2.808843 2.874158 2.870188 2.200996 4.414792 2.858105 1.104660 3.310868 3.999122 2.561363 3.254524 3.867633 3.093064 5.025235 4.869436 2.677643 3.863714 3.236333 1.794182 0.000000 5.728429 3.305929 3.497665 2.836991 2.202469 4.987637 3.521113 1.105191 4.276973 3.930633 3.699336 2.648989 3.833803 2.506286 5.246126 5.638631 3.853101 4.378297 3.809281 1.794538 1.774003 0.000000 4.531413 2.120132 2.686727 3.963793 4.310580 3.578495 4.587943 3.899100 1.105556 3.401655 2.245041 4.420301 4.773744 5.382982 4.404061 3.302994 3.833180 5.255027 5.318415 4.676776 2.900798 4.260880 0.000000 4.315657 2.191802 2.929769 4.416973 5.289550 3.108432 5.717635 5.162219 1.119893 2.821004 2.997893 4.685177 5.046009 6.280950 3.709761 2.412836 5.063494 6.147090 6.624008 6.106986 4.337686 5.310169 1.799334 0.000000 5.527726 2.115905 3.431522 4.581057 5.145903 4.239950 5.850412 4.524719 1.106227 2.671397 3.530353 4.613402 5.490953 6.076731 4.714758 3.893794 5.306055 6.532460 6.586812 5.389503 3.662717 4.442455 1.786184 1.792052 0.000000 5.536641 2.115075 3.440924 4.035587 4.964718 4.102931 6.143715 4.598186 2.699289 1.106240 4.194396 3.501883 4.866980 5.566577 3.987706 4.130199 6.009414 6.664006 6.957961 5.615492 4.253988 4.060780 3.675615 3.178402 2.444104 0.000000 4.361978 2.186277 2.975985 3.844629 5.162998 2.913264 6.117161 5.290584 2.782695 1.118504 3.862843 3.518761 4.344882 5.809761 2.611987 2.793556 5.926849 6.373160 7.103393 6.389095 4.941591 5.012671 3.815296 2.693101 3.078478 1.792580 0.000000 4.491007 2.128323 2.707618 2.812196 4.025316 3.216292 5.281378 4.173222 3.407023 1.103370 3.742196 2.076172 3.431814 4.436487 2.805721 3.670467 5.390055 5.584622 6.170423 5.249743 4.169849 3.693006 4.232129 3.832630 3.678231 1.782541 1.795881 0.000000 0.991160 4.011281 2.681556 3.337767 4.093233 2.021646 3.627129 5.124113 4.407030 4.906339 2.426947 4.278835 2.977583 4.856781 2.876593 2.432980 3.203752 3.242384 4.640340 5.874221 4.855510 5.783556 4.242157 4.294984 5.508718 5.916784 4.892948 5.061484 0.000000 C8H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,8,9,10,4,6,5,3,2,1/E:(1,2)(3,4)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s3;s5;s5;s2;s2;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3264909 0.9786146 0.6975659 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= 4851 NPrTT= 23703 LenC2= 4720 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -445.309295072482 -445.383909858596 -0.074614786114 -445.575772147089 -0.191862288493 -445.579788619359 -0.004016472270 -445.583328584217 -0.003539964858 -445.583400731703 -0.000072147486 -445.583406344707 -0.000005613004 -445.583596672636 -0.000190327929 -445.583597066570 -0.000000393934 -445.583597096704 -0.000000030134 -445.583597178270 -0.000000081566 -445.583597181270 -0.000000003000 -445.583597181431 -0.000000000161 -445.583597181432 -0.000000000002 -445.583597181432 0.000000000000 -445.583597181 15 4.432067753077e+02 -2.235258530790e+03 7.472786077907e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418808. IVT= 77632 IEndB= 77632 NGot= 939524096 MDV= 893448029 LenX= 893448029 LenY= 893428544 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= 9591 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47349550. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.42D-15 1.11D-09 XBig12= 8.23D+01 1.70D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.42D-15 1.11D-09 XBig12= 8.31D+00 4.64D-01. 87 vectors produced by pass 2 Test12= 4.42D-15 1.11D-09 XBig12= 1.37D-02 1.03D-02. 87 vectors produced by pass 3 Test12= 4.42D-15 1.11D-09 XBig12= 1.62D-06 1.48D-04. 33 vectors produced by pass 4 Test12= 4.42D-15 1.11D-09 XBig12= 3.93D-11 8.96D-07. 3 vectors produced by pass 5 Test12= 4.42D-15 1.11D-09 XBig12= 1.71D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 384 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.067 -3.985 97.198 -1.589 0.454 88.614 151.794 -7.203 149.214 -2.104 0.236 148.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.100S Sun Feb 4 07:21:24 2018 -18.75685 -13.98659 -9.93494 -9.92502 -9.91206 -9.90996 -9.89363 -9.87901 -9.87568 -9.86672 -0.92156 -0.83268 -0.72078 -0.67262 -0.63729 -0.60375 -0.59983 -0.57810 -0.51763 -0.48313 -0.44212 -0.43194 -0.41387 -0.39887 -0.38792 -0.37885 -0.36920 -0.36188 -0.34722 -0.33938 -0.32669 -0.32395 -0.31698 -0.30961 -0.29911 -0.27981 -0.27242 -0.26711 -0.25999 -0.22155 -0.15174 0.03574 0.06421 0.08754 0.09514 0.10376 0.10728 0.11557 0.12194 0.12748 0.13530 0.14249 0.14651 0.14788 0.16685 0.16853 0.17331 0.17714 0.18776 0.19044 0.19737 0.21025 0.21372 0.21559 0.21784 0.23072 0.24047 0.24910 0.26138 0.27452 0.29025 0.29901 0.30927 0.32311 0.33774 0.33991 0.34702 0.35699 0.36245 0.37366 0.38007 0.38485 0.39387 0.42069 0.42843 0.45677 0.47305 0.49286 0.49685 0.52340 0.54140 0.55526 0.63000 0.65710 0.69100 0.71810 0.77743 0.82476 0.85257 0.86341 0.89770 0.90447 0.91281 0.95553 0.96665 0.98454 1.02032 1.02552 1.03291 1.04978 1.05875 1.07375 1.09252 1.10171 1.13132 1.14370 1.15908 1.17336 1.19310 1.21531 1.22822 1.27759 1.30510 1.31127 1.39055 1.39849 1.50507 1.67957 22.46694 22.53087 22.56731 22.60210 22.64131 22.64885 22.67427 22.69998 31.53693 41.49543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.433135 -0.109497 -0.044314 -0.402773 -0.044005 -0.388317 -0.717409 -0.686170 -0.621606 -0.636359 0.184030 0.195379 0.219894 0.192137 0.226007 0.195789 0.193887 0.220438 0.214433 0.195521 0.226355 0.212093 0.218448 0.187451 0.223884 0.223209 0.195284 0.227385 0.331962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.101173 -0.109497 0.139716 0.012500 0.148132 0.033479 -0.088651 -0.052201 0.008177 0.009519 0.00000 3.00196446e-01 -4.25471829e-01 4.35722745e-01 1.06066695e+02 -3.98516595e+00 9.71975438e+01 -1.58875312e+00 4.54285148e-01 8.86138320e+01 -7.9158 -0.0012 -0.0007 -0.0006 12.9152 14.6654 17.6439 75.2238 80.5804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6246 75.0960 80.4340 119.0156 140.6694 188.8625 203.1967 220.8114 232.0666 234.4105 247.3499 268.6792 304.2712 340.5575 369.3461 370.8028 406.9467 468.2072 509.7129 558.4274 756.3899 780.2083 868.2995 894.0744 920.5364 950.0688 959.4929 970.3672 1005.6570 1030.8290 1042.7687 1069.5175 1086.3074 1111.6727 1119.8201 1135.3526 1157.7953 1190.8043 1194.3844 1253.0980 1276.8207 1298.4347 1299.2583 1322.2725 1334.0137 1359.4821 1366.3890 1374.3309 1376.3569 1393.6710 1421.5292 1441.1421 1452.1020 1456.4291 1461.3671 1463.4107 1469.8519 1472.6214 1483.3137 1484.1272 1486.1297 1496.2971 2850.8346 2866.2441 2951.1113 2953.9591 2958.8738 2964.7487 2972.6977 2984.2726 3002.9292 3011.1907 3037.8429 3054.1002 3062.8911 3064.9688 3069.5074 3070.0076 3076.3413 3079.0804 3552.9116 2.9674 2.7157 2.5938 2.4953 2.9207 1.2123 1.2869 1.3833 1.8185 1.1974 1.4274 2.2261 1.3733 2.2695 2.0969 2.4246 2.2581 2.7985 2.9667 2.3758 2.8958 2.7673 2.0117 1.6107 1.2997 3.1219 1.5729 2.4349 1.9108 2.0695 1.6445 1.7725 1.2546 1.4061 2.0161 1.4262 1.8300 2.0358 1.9631 1.5659 1.7093 1.3599 1.3672 1.4134 1.4315 1.2937 1.3348 1.2930 1.2187 1.2193 1.1378 1.1400 1.0809 1.0557 1.0558 1.0463 1.0793 1.0643 1.0543 1.0533 1.0562 1.0547 1.0567 1.0576 1.0792 1.0808 1.0676 1.0372 1.0366 1.0622 1.0719 1.0746 1.1012 1.0982 1.1002 1.0999 1.0994 1.0962 1.0988 1.0974 1.0660 0.0003 0.0090 0.0099 0.0208 0.0341 0.0255 0.0313 0.0397 0.0577 0.0388 0.0515 0.0947 0.0749 0.1551 0.1685 0.1964 0.2203 0.3615 0.4541 0.4365 0.9761 0.9925 0.8936 0.7586 0.6489 1.6603 0.8532 1.3508 1.1386 1.2957 1.0536 1.1946 0.8723 1.0238 1.4896 1.0832 1.4453 1.7009 1.6500 1.4488 1.6418 1.3508 1.3598 1.4560 1.5009 1.4087 1.4683 1.4389 1.3602 1.3954 1.3547 1.3950 1.3428 1.3194 1.3285 1.3201 1.3738 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