Gaussian 09 GINC-KIMIK2025 CBGUSER 000233713 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000233713.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 000233713 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 3 6 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 13 27 14 28 15 29 30 31 32 33 34 35 36 37 1.5048 1.5017 1.5001 1.5048 1.5017 1.5001 1.1172 1.1172 1.5051 1.1181 1.1121 1.504 1.1217 1.111 1.5051 1.1181 1.1121 1.504 1.1217 1.111 1.3309 1.0933 1.3312 1.0933 1.3309 1.0933 1.3312 1.0933 1.0803 1.0797 1.08 1.0794 1.0803 1.0797 1.08 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 3 3 6 1 1 1 2 2 16 1 1 1 8 8 18 1 1 1 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 4 4 12 5 5 13 6 6 14 7 7 15 8 8 30 9 9 32 10 10 34 11 11 36 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 6 7 7 2 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 26 13 27 27 14 28 28 15 29 29 30 31 31 32 33 33 34 35 35 36 37 37 109.8391 111.6072 110.9833 109.8401 111.6095 110.9861 109.6489 112.4647 107.3299 107.3311 112.4661 107.6578 109.6302 108.2846 113.0905 108.0612 111.6344 105.9043 109.644 108.0461 112.9854 108.1641 111.8038 105.9572 109.6298 108.2879 113.0908 108.0613 111.6322 105.9033 109.6447 108.0477 112.9856 108.1636 111.8022 105.957 123.1743 114.5668 122.2436 123.1661 114.6566 122.1608 123.1729 114.5685 122.2433 123.1653 114.6576 122.1605 123.0764 124.1652 112.7578 123.0778 124.1283 112.7929 123.0763 124.1654 112.7576 123.0777 124.1283 112.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 18 18 19 19 1 1 20 20 21 21 2 2 22 22 23 23 2 2 24 24 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 16 17 2 16 17 8 18 19 8 18 19 9 20 21 9 20 21 1 16 17 1 16 17 10 22 23 10 22 23 11 24 25 11 24 25 12 26 12 26 12 26 13 27 13 27 13 27 14 28 14 28 14 28 15 29 15 29 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 175.4002 -65.2645 52.9564 -61.0704 58.2649 176.4858 -73.991 168.3298 51.2901 162.1151 44.4359 -72.6038 163.9724 46.2992 -70.5908 -73.1488 169.178 52.288 175.391 52.9483 -65.2742 -61.0738 176.4835 58.261 -74.0101 168.3089 51.2681 162.0906 44.4096 -72.6312 163.9647 46.2909 -70.6 -73.1516 169.1746 52.2837 149.574 -31.8227 -92.6074 85.9959 23.4592 -157.9376 151.0573 -30.3951 -91.3432 87.2044 24.9448 -156.5076 149.6325 -31.7642 -92.5452 86.0581 23.519 -157.8777 151.0922 -30.3595 -91.3064 87.2419 24.98 -156.4717 178.1295 -1.5431 -0.3686 179.9589 178.0635 -1.5518 -0.3773 -179.9925 178.1317 -1.5431 -0.3664 179.9588 178.0656 -1.5516 -0.3759 -179.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8328 LenP2D= 26887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.63D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00347 0.00362 0.00377 0.00407 0.00456 0.00602 0.00699 0.00713 0.00801 0.01368 0.01667 0.01678 0.01681 0.01695 0.01735 0.02990 0.02996 0.02999 0.03002 0.03002 0.03003 0.03017 0.03048 0.04727 0.04816 0.04823 0.05059 0.05250 0.06127 0.06345 0.06436 0.06486 0.06500 0.09309 0.09526 0.09869 0.09961 0.10011 0.11726 0.13112 0.13259 0.13305 0.13333 0.13417 0.15930 0.15976 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16040 0.18358 0.18780 0.18858 0.19977 0.21129 0.21973 0.22000 0.22004 0.22018 0.22110 0.22355 0.22551 0.24364 0.28649 0.31400 0.31468 0.31711 0.31760 0.31842 0.31850 0.31859 0.31921 0.31966 0.32039 0.32113 0.32349 0.32378 0.32426 0.32492 0.32610 0.33065 0.33796 0.34400 0.34431 0.34442 0.34491 0.34762 0.35958 0.35974 0.35997 0.36036 0.36053 0.36068 0.36069 0.38539 0.59231 0.59280 0.59291 0.62011 RFO step: Lambda=-1.36754915D-07. 1 2 3 0.00211605 0.00000248 0.00000000 0.00000080 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 A59 A60 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.79180 2.80444 2.80806 2.79227 2.80455 2.80782 2.10858 2.10877 2.86375 2.09476 2.11439 2.85853 2.09450 2.11384 2.86369 2.09474 2.11446 2.85862 2.09447 2.11379 2.56360 2.07952 2.56457 2.07945 2.56359 2.07954 2.56457 2.07945 2.07056 2.07431 2.07073 2.07450 2.07056 2.07429 2.07071 2.07449 1.98822 1.96978 1.98682 1.98791 1.96959 1.98628 1.93089 1.96330 1.86576 1.86547 1.96365 1.87565 1.96413 1.85746 1.96523 1.89758 1.91490 1.85954 1.95827 1.84015 1.95829 1.90919 1.91792 1.87624 1.96421 1.85722 1.96516 1.89778 1.91486 1.85962 1.95808 1.83988 1.95817 1.90962 1.91789 1.87647 2.18284 2.00319 2.09665 2.18476 2.00357 2.09471 2.18267 2.00328 2.09674 2.18486 2.00350 2.09469 2.12297 2.12152 2.03868 2.12322 2.12175 2.03819 2.12303 2.12141 2.03873 2.12322 2.12172 2.03822 2.80794 -1.39035 0.66442 -1.17463 0.91026 2.96504 -1.18005 3.02638 0.99524 2.81081 0.73406 -1.29708 2.77384 0.69710 -1.34004 -1.20804 2.99840 0.96127 2.80506 0.66216 -1.39264 -1.17878 2.96150 0.90671 -1.17578 3.03052 0.99947 2.81620 0.73931 -1.29174 2.77413 0.69716 -1.34002 -1.20890 2.99731 0.96013 2.34273 -0.83302 -1.88729 1.22015 0.14005 -3.03570 2.28906 -0.87122 -1.95844 1.16446 0.09750 -3.06278 2.34127 -0.83423 -1.88887 1.21882 0.13865 -3.03685 2.28873 -0.87106 -1.95895 1.16444 0.09750 -3.06229 3.09046 -0.04494 -0.01527 3.13251 3.10119 -0.03255 -0.02080 3.12864 3.09064 -0.04496 -0.01535 3.13223 3.10176 -0.03236 -0.02075 3.12831 0.00001 -0.00004 0.00002 -0.00006 0.00002 0.00007 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 -0.00007 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00005 0.00004 -0.00010 0.00008 0.00003 0.00004 0.00001 -0.00001 -0.00005 0.00003 0.00004 -0.00006 0.00004 0.00000 -0.00006 0.00004 0.00005 -0.00005 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00005 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-0.00004 0.00007 -0.00010 0.00018 -0.00017 0.00011 -0.00009 0.00020 0.00015 -0.00005 0.00006 -0.00015 0.00033 0.00029 0.00005 0.00001 0.00016 -0.00001 0.00005 -0.00012 0.00036 0.00030 0.00006 0.00000 0.00021 0.00016 0.00016 0.00006 0.00011 0.00029 -0.00001 -0.00007 -0.00004 0.00003 -0.00005 -0.00018 0.00005 -0.00005 -0.00006 0.00005 -0.00008 -0.00016 0.00007 -0.00007 0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00002 -0.00006 -0.00008 -0.00006 -0.00008 -0.00007 -0.00008 -0.00006 -0.00008 -0.00009 -0.00030 -0.00033 0.00015 -0.00034 -0.00016 0.00005 0.00005 -0.00008 0.00015 -0.00015 -0.00002 -0.00003 -0.00024 0.00003 0.00007 0.00020 -0.00003 -0.00015 -0.00011 -0.00015 0.00022 0.00016 0.00004 0.00002 -0.00019 -0.00009 0.00008 0.00019 -0.00002 -0.00006 -0.00001 -0.00013 0.00005 0.00012 0.00003 0.00011 -0.00005 -0.00006 -0.00002 0.00008 -0.00006 0.00005 0.00001 -0.00007 0.00001 0.00007 -0.00008 -0.00015 -0.00004 0.00020 -0.00015 -0.00009 0.00023 -0.00014 -0.00006 0.00020 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-0.00084 -0.00077 -0.00012 -0.00008 0.00005 0.00008 0.00005 -0.00009 0.00002 -0.00012 0.00000 -0.00006 0.00006 0.00000 0.00016 0.00002 0.00009 -0.00006 2.79192 2.80456 2.80827 2.79223 2.80474 2.80813 2.10861 2.10871 2.86370 2.09475 2.11437 2.85839 2.09450 2.11383 2.86364 2.09472 2.11442 2.85851 2.09449 2.11376 2.56362 2.07953 2.56460 2.07947 2.56363 2.07954 2.56458 2.07947 2.07052 2.07428 2.07070 2.07448 2.07052 2.07426 2.07068 2.07447 1.98791 1.96948 1.98648 1.98797 1.96918 1.98620 1.93068 1.96348 1.86563 1.86576 1.96349 1.87570 1.96404 1.85726 1.96515 1.89766 1.91509 1.85965 1.95814 1.83996 1.95816 1.90942 1.91801 1.87638 1.96421 1.85705 1.96510 1.89782 1.91499 1.85968 1.95803 1.83980 1.95803 1.90968 1.91799 1.87658 2.18294 2.00315 2.09659 2.18479 2.00362 2.09463 2.18272 2.00329 2.09668 2.18491 2.00355 2.09458 2.12285 2.12147 2.03885 2.12312 2.12167 2.03837 2.12294 2.12133 2.03891 2.12310 2.12168 2.03838 2.80643 -1.39153 0.66332 -1.17721 0.90801 2.96286 -1.18107 3.02544 0.99434 2.81086 0.73418 -1.29692 2.77464 0.69781 -1.33931 -1.20830 2.99806 0.96094 2.80706 0.66389 -1.39105 -1.17723 2.96278 0.90784 -1.17632 3.03003 0.99905 2.81626 0.73943 -1.29156 2.77392 0.69694 -1.34025 -1.20949 2.99672 0.95953 2.34322 -0.83269 -1.88705 1.22023 0.14056 -3.03535 2.28826 -0.87200 -1.95940 1.16352 0.09690 -3.06336 2.34148 -0.83409 -1.88885 1.21877 0.13884 -3.03673 2.28775 -0.87197 -1.96002 1.16344 0.09666 -3.06306 3.09034 -0.04502 -0.01522 3.13260 3.10124 -0.03264 -0.02078 3.12852 3.09064 -0.04503 -0.01529 3.13223 3.10192 -0.03235 -0.02067 3.12825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.006744 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.073442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 3 6 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 13 27 14 28 15 29 30 31 32 33 34 35 36 37 1.4774 1.484 1.486 1.4776 1.4841 1.4858 1.1158 1.1159 1.5154 1.1085 1.1189 1.5127 1.1084 1.1186 1.5154 1.1085 1.1189 1.5127 1.1083 1.1186 1.3566 1.1004 1.3571 1.1004 1.3566 1.1004 1.3571 1.1004 1.0957 1.0977 1.0958 1.0978 1.0957 1.0977 1.0958 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 3 3 6 1 1 1 2 2 16 1 1 1 8 8 18 1 1 1 9 9 20 2 2 2 10 10 22 2 2 2 11 11 24 4 4 12 5 5 13 6 6 14 7 7 15 8 8 30 9 9 32 10 10 34 11 11 36 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 6 7 7 2 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 26 13 27 27 14 28 28 15 29 29 30 31 31 32 33 33 34 35 35 36 37 37 113.9164 112.8601 113.8362 113.8989 112.8489 113.8054 110.6319 112.4889 106.9003 106.8836 112.5088 107.4671 112.5362 106.4245 112.5993 108.7233 109.7157 106.5441 112.2008 105.4329 112.2018 109.3887 109.8886 107.5006 112.5412 106.411 112.5953 108.7345 109.7133 106.5482 112.1894 105.4174 112.1948 109.413 109.887 107.5137 125.0676 114.7745 120.1291 125.1774 114.796 120.0181 125.0581 114.7794 120.1342 125.1831 114.7919 120.0168 121.6373 121.554 116.8078 121.6515 121.5672 116.7799 121.6407 121.5478 116.8106 121.6517 121.5659 116.7812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 18 18 19 19 1 1 20 20 21 21 2 2 22 22 23 23 2 2 24 24 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 16 17 2 16 17 8 18 19 8 18 19 9 20 21 9 20 21 1 16 17 1 16 17 10 22 23 10 22 23 11 24 25 11 24 25 12 26 12 26 12 26 13 27 13 27 13 27 14 28 14 28 14 28 15 29 15 29 15 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 160.8832 -79.6614 38.0687 -67.3013 52.1541 169.8842 -67.6119 173.399 57.0231 161.0476 42.0585 -74.3174 158.9292 39.9407 -76.7784 -69.2157 171.7958 55.0767 160.718 37.9387 -79.7921 -67.5391 169.6816 51.9507 -67.367 173.6361 57.2655 161.3562 42.3592 -74.0114 158.9462 39.9442 -76.7777 -69.2646 171.7334 55.0115 134.2288 -47.7283 -108.1337 69.9093 8.0243 -173.9327 131.1536 -49.9174 -112.2101 66.7189 5.5866 -175.4844 134.1449 -47.7979 -108.2241 69.8332 7.9439 -173.9988 131.1347 -49.9079 -112.2396 66.7177 5.5865 -175.4562 177.0703 -2.5747 -0.8751 179.4798 177.6852 -1.865 -1.1919 179.2579 177.0807 -2.5762 -0.8798 179.4634 177.7177 -1.8542 -1.1891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460033 0.000000 1.504803 1.504814 0.000000 1.501698 3.787786 2.460358 0.000000 1.500100 2.934512 2.485405 2.473613 0.000000 3.787795 1.501708 2.460390 4.920711 4.274971 0.000000 2.934601 1.500114 2.485459 4.275114 3.556233 2.473673 0.000000 2.457455 4.330282 3.040887 1.505110 3.771633 5.325025 4.490502 0.000000 2.455429 4.159550 3.784933 3.047939 1.503972 5.599900 4.360556 4.204987 0.000000 4.330360 2.457459 3.041125 5.325145 4.490280 1.505112 3.771608 5.996069 5.937390 0.000000 4.159546 2.455451 3.784962 5.599944 4.360418 3.048046 1.503974 5.937601 5.003049 4.204804 0.000000 3.668091 5.378871 4.002254 2.495796 4.932504 6.162745 5.632465 1.330935 5.396013 6.733597 7.116706 0.000000 3.671748 5.303505 4.944393 4.031779 2.494918 6.679371 5.599898 5.277348 1.331207 6.817670 6.087962 6.358350 0.000000 5.379553 3.668312 4.003086 6.163672 5.632687 2.495784 4.932630 6.734401 7.116899 1.330937 5.395697 7.267551 7.961464 0.000000 5.303396 3.671891 4.944490 6.679342 5.599597 4.032255 2.494910 6.817875 6.087667 5.277527 1.331207 7.961366 7.165996 6.358386 0.000000 2.190289 2.124670 1.117201 2.793023 2.768943 2.612875 3.429895 3.585674 4.216144 2.605818 4.567669 4.322691 5.190399 3.380061 5.782532 0.000000 2.124647 2.190318 1.117204 2.612886 3.429845 2.793160 2.768997 2.605509 4.567632 3.586118 4.216216 3.379072 5.782374 4.323875 5.190586 1.803741 0.000000 2.135140 4.587714 3.414496 1.118106 2.583771 5.843762 4.950636 2.135183 2.598319 6.210599 6.154374 3.022466 3.367868 7.111309 7.215299 3.736319 3.682087 0.000000 2.191299 4.125904 2.689679 1.112102 2.877023 5.036865 4.920388 2.176317 3.679672 5.154286 6.232475 2.680362 4.464016 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2.483677 5.995490 5.198597 7.298348 7.811215 3.119030 6.160739 7.826346 7.025711 9.401960 8.247101 1.868247 0.000000 6.298796 4.531824 5.889280 7.581180 6.573660 4.707032 3.544618 7.635595 6.948189 5.826799 2.145501 8.659058 8.179929 6.984052 1.095773 6.622650 6.213975 8.028715 8.375418 5.799622 7.523906 3.835855 5.208277 4.128133 3.770847 6.991739 6.318815 5.842087 2.482758 8.925476 9.404936 8.601597 8.919294 7.819126 7.273097 0.000000 5.800646 4.002260 5.178310 6.899057 6.478712 4.135469 2.819716 6.659121 7.058644 5.536398 2.146303 7.486758 8.391336 6.554496 1.097775 5.983190 5.182904 7.519422 7.652953 5.886314 7.404485 3.467981 4.262178 3.504998 2.485766 6.022528 6.474577 5.873444 3.118742 7.613719 8.251437 8.921565 9.090131 7.541303 6.588267 1.868116 0.000000 0.5291124 0.3242781 0.3190882 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= 188 188 189 189 189 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8337 LenP2D= 26924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.29D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.770510988481 -616.888126719852 -0.117615731371 -617.064290989540 -0.176164269688 -617.059063962805 0.005227026735 -617.066842638628 -0.007778675823 -617.067119268701 -0.000276630073 -617.067124048466 -0.000004779765 -617.067305894773 -0.000181846308 -617.067305888137 0.000000006637 -617.067306041904 -0.000000153767 -617.067306092545 -0.000000050641 -617.067306096454 -0.000000003909 -617.067306096627 -0.000000000173 -617.067306096680 -0.000000000053 -617.067306096671 0.000000000009 -617.067306097 15 6.141479240515e+02 -3.396005463220e+03 1.183150183926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92233294e-03 -5.14704879e-03 -4.39854797e-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 30 31 32 33 34 35 36 37 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003032657 -0.016678016 -0.011296853 -0.002761390 0.016310824 -0.011873238 -0.000187653 0.000203720 0.014023482 0.000125932 0.003306973 0.015238414 0.014859643 0.006406899 0.004686641 -0.000552418 -0.002903760 0.015215130 -0.014943892 -0.006285841 0.004404434 0.005351291 -0.010251537 0.011496494 0.010471584 0.006271302 -0.012647758 -0.005726364 0.010506637 0.011063368 -0.010073637 -0.006586232 -0.012834293 -0.006249000 0.013912001 -0.019840658 -0.017868945 -0.009430180 0.014450110 0.006860512 -0.014368654 -0.019283530 0.017401406 0.009789879 0.014789538 0.000211780 0.000477775 0.001189136 -0.000224564 -0.000451792 0.001150264 0.006820224 -0.001224068 0.000256778 0.001025122 -0.001261078 -0.002243519 -0.004492618 0.005006761 -0.007276211 -0.002439135 -0.001617140 -0.001795932 -0.006824043 0.001206421 0.000008283 -0.001019027 0.001214924 -0.002258435 0.004717027 -0.005157641 -0.006970953 0.002495757 0.001572857 -0.001753338 0.000441976 0.003393312 0.001821467 -0.000052817 0.003109734 0.002633542 -0.000498549 -0.003347510 0.001900156 -0.000028901 -0.003033492 0.002708151 0.001837556 0.012421782 -0.000159688 -0.004229441 -0.012441247 -0.004809994 -0.005500966 0.006732546 0.009322018 0.002566847 -0.011531774 -0.007864625 -0.001834712 -0.012422885 0.000087276 0.004403862 0.012314677 -0.004971852 0.005199687 -0.006509512 0.009648960 -0.002314794 0.011343338 -0.008212764 0.019840658 0.008243931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.082510577639 -617.082527645267 -0.000017067628 -617.082527369417 0.000000275850 -617.082527776161 -0.000000406743 -617.082527783021 -0.000000006861 -617.082527787487 -0.000000004466 -617.082527787617 -0.000000000130 -617.082527787623 -0.000000000006 -617.082527787626 -0.000000000003 -617.082527788 9 6.137229021410e+02 -3.393281472874e+03 1.182026710245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.989675 -13.989598 -9.937480 -9.920934 -9.920911 -9.914707 -9.914643 -9.905248 -9.905174 -9.902242 -9.902208 -9.893163 -9.893102 -9.890918 -9.890880 -0.858827 -0.816055 -0.711639 -0.711580 -0.700766 -0.687231 -0.630945 -0.620423 -0.619894 -0.566041 -0.526664 -0.498246 -0.498032 -0.496383 -0.488501 -0.442455 -0.442098 -0.433727 -0.401512 -0.401190 -0.398015 -0.389542 -0.388878 -0.380326 -0.371583 -0.363804 -0.361793 -0.338567 -0.327474 -0.322244 -0.319979 -0.318225 -0.304223 -0.301038 -0.297429 -0.294289 -0.238674 -0.232400 -0.221325 -0.220975 -0.168900 -0.166394 -0.032448 -0.028764 -0.021217 -0.019503 0.093904 0.094997 0.099564 0.104596 0.110363 0.110911 0.115163 0.117963 0.120395 0.132296 0.134619 0.134664 0.141403 0.151449 0.152204 0.154097 0.157519 0.161302 0.173422 0.174293 0.178120 0.180873 0.185910 0.191102 0.198303 0.204759 0.205967 0.211424 0.224767 0.234915 0.249974 0.250421 0.271528 0.278180 0.289786 0.297435 0.302820 0.306161 0.306508 0.309695 0.316188 0.317276 0.319582 0.323949 0.328875 0.339203 0.340952 0.353340 0.363848 0.372005 0.372983 0.387444 0.387920 0.400094 0.403113 0.406335 0.417166 0.420480 0.422351 0.445991 0.458517 0.471184 0.497150 0.505118 0.514909 0.516237 0.540849 0.540950 0.561732 0.576388 0.580151 0.590108 0.596371 0.616070 0.640292 0.710078 0.728520 0.742499 0.759785 0.814865 0.842792 0.850291 0.858868 0.878105 0.886347 0.892583 0.920597 0.928408 0.945666 0.968386 0.988667 0.997856 1.012818 1.027807 1.032196 1.058443 1.060071 1.110943 1.111355 1.132423 1.149905 1.170181 1.178488 1.193483 1.197176 1.201308 1.203829 1.221917 1.269935 1.270747 1.309893 1.327035 1.355068 1.397301 1.410560 1.422988 1.554585 1.562685 22.397388 22.417091 22.419457 22.435138 22.539522 22.591592 22.632847 22.634015 22.638688 22.685823 22.692520 22.696929 22.702408 31.540720 31.556582 22.048810 22.048819 15.958237 15.957706 15.957772 15.957435 15.957456 15.956581 15.956597 15.956557 15.956613 15.956962 15.956966 15.956987 15.957002 1.708289 1.771396 1.506701 1.506795 1.542078 1.613860 1.541000 1.523658 1.528928 1.585025 1.527514 1.213685 1.299126 1.311299 1.200765 1.138840 1.091656 1.077176 1.128647 1.120352 1.180803 1.142711 1.165674 1.148875 1.186241 1.135346 1.166173 1.253227 1.302343 1.348611 1.328048 1.314238 1.197837 1.209025 1.221110 1.252915 1.081519 1.098612 1.144000 1.150979 1.689442 1.666437 1.337440 1.349345 1.309977 1.324213 1.055708 1.147012 1.076042 1.166519 1.092695 1.169809 1.248016 1.059751 1.240685 1.247647 1.137598 1.153799 1.197491 1.242616 1.238726 1.410901 1.507536 1.346322 1.269677 1.425242 1.211066 1.434804 1.232451 1.374816 1.354882 1.324735 1.136461 1.392929 0.879508 1.024968 1.173170 1.228691 1.310219 1.438984 1.788666 1.403264 1.284649 1.330896 1.351256 1.201334 1.429430 1.552494 1.482441 1.699696 1.537344 1.644316 1.505306 1.900114 1.601017 1.802300 1.648961 1.918758 1.930032 1.756001 1.692616 1.662216 1.996500 2.112216 2.016492 1.788229 2.010547 2.244166 1.814339 1.807068 1.726827 2.416818 2.109036 2.370651 1.910039 1.757818 2.892328 2.654510 2.471193 2.547629 2.387204 1.979836 2.543493 2.542012 2.657155 2.847855 2.427287 2.590675 2.897043 2.967060 2.893917 2.858592 2.933938 2.815324 2.786103 2.805175 2.889919 2.652945 2.830542 2.713163 2.752975 2.815741 2.618054 2.670689 2.609748 2.644607 2.630829 2.889323 2.719192 2.668984 2.720028 2.729775 2.647563 2.709350 2.648554 2.865899 2.768934 2.781892 2.954717 2.817854 2.850587 2.850045 3.956309 3.872145 57.397110 57.395805 57.396260 57.394856 57.385557 57.392614 57.401667 57.401904 57.405740 57.393490 57.392338 57.392520 57.395238 80.072990 80.071738 6.137229021410D+02 PT2132.300S 2017-12-19T07:27:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.172490 -0.172605 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15938 0.83090 0.82745 0.75599 0.90747 1.05879 1.04917 0.05792 0.24972 0.24740 1.15938 0.83090 0.82754 0.75622 0.91018 1.05045 1.05453 0.06181 0.23963 0.25373 1.17434 0.81417 0.73470 0.65659 0.78189 0.97147 0.85616 -0.00729 0.22001 0.12357 1.17431 0.81419 0.73317 0.66112 0.84544 0.88216 0.91811 0.12070 0.09519 0.17210 1.17430 0.81417 0.73341 0.65489 0.95085 0.82629 0.87037 0.17026 0.10889 0.10079 1.17431 0.81419 0.73317 0.66103 0.84141 0.88101 0.92323 0.11726 0.09325 0.17755 1.17430 0.81417 0.73344 0.65487 0.95300 0.82365 0.87088 0.17408 0.10677 0.09910 1.17452 0.81409 0.76535 0.44312 0.75019 0.88981 0.92275 0.22719 0.01777 0.04059 1.17452 0.81409 0.76511 0.44363 0.85309 0.86506 0.84488 0.06921 0.13117 0.09308 1.17452 0.81408 0.76531 0.44330 0.75452 0.88980 0.91850 0.22324 0.01523 0.04709 1.17452 0.81409 0.76509 0.44367 0.85026 0.86165 0.85114 0.07547 0.13331 0.08462 1.17445 0.81430 0.75409 0.58907 0.76327 0.93283 0.91336 0.27492 0.23791 0.13463 1.17446 0.81430 0.75432 0.58776 0.86544 0.86060 0.88258 0.18482 0.20768 0.25803 1.17445 0.81430 0.75410 0.58909 0.76667 0.93304 0.90973 0.27164 0.23619 0.13953 1.17446 0.81430 0.75432 0.58776 0.86192 0.85739 0.88931 0.18663 0.20793 0.25588 0.51399 0.26847 0.51395 0.26856 0.50937 0.25639 0.51127 0.29661 0.50557 0.25479 0.51141 0.30002 0.50939 0.25631 0.51125 0.29678 0.50562 0.25484 0.51142 0.29999 0.51316 0.25462 0.51344 0.25297 0.51316 0.25464 0.51344 0.25300 0.51289 0.27068 0.51247 0.26948 0.51289 0.27144 0.51255 0.26953 0.51289 0.27065 0.51247 0.26947 0.51289 0.27142 0.51256 0.26953 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 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144200 -0.144384 -0.325619 -0.416478 -0.404231 -0.416408 -0.404274 -0.045373 -0.053849 -0.045597 -0.053813 -0.588840 -0.590002 -0.588759 -0.589905 0.217539 0.217485 0.234241 0.192121 0.239635 0.188572 0.234293 0.191970 0.239534 0.188590 0.232226 0.233586 0.232197 0.233563 0.216427 0.218046 0.215669 0.217915 0.216459 0.218059 0.215685 0.217919 0.00000 7.29643863e-03 -5.04907554e-03 -3.49324334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0185 -0.0128 -0.8879 0.8882 -95.2018 -91.6103 -91.2564 3.1597 -0.1041 0.0603 -2.5123 1.0792 1.4331 3.1597 -0.1041 0.0603 0.0059 -0.7299 7.9847 0.1785 0.0463 11.2518 0.3943 0.0771 -6.6640 -0.4380 -3300.5524 -1376.8538 -1466.3096 193.9943 -22.0229 57.5045 -1.0334 -10.8075 0.8172 -762.9271 -702.9804 -508.7796 3.6812 -4.9055 1.6680 0 -617.0825278 3.112E-9 2.833E-5 -1.8678508,0.8023656,1.0654851,2.3491484,-0.0774044,0.0448537 C01 [X(C13H22N2)] 0.0072964 -0.0050491 -0.3493243 @ 0.000024550 0.000096390 0.000079321 -0.000042943 -0.000047643 -0.000053725 0.000032365 -0.000026525 -0.000042440 0.000035186 0.000014795 -0.000045959 -0.000092820 -0.000049171 0.000020282 -0.000005778 -0.000031772 -0.000059724 0.000047210 0.000058037 0.000029866 0.000015655 -0.000012779 0.000026043 0.000039799 0.000025723 -0.000031709 0.000001465 0.000015799 0.000036752 -0.000044274 -0.000006048 -0.000008074 -0.000023494 0.000008732 -0.000058720 -0.000048111 -0.000050432 0.000007211 0.000027481 -0.000013697 -0.000058166 0.000037638 0.000043522 0.000002037 -0.000000091 -0.000010531 -0.000014952 -0.000004590 -0.000015172 0.000024414 -0.000002314 -0.000016496 0.000022425 0.000005860 -0.000008582 0.000012008 0.000017195 0.000002823 -0.000010097 0.000014964 0.000010813 0.000001054 0.000006442 0.000009013 0.000015768 0.000000064 -0.000001129 0.000022054 -0.000017358 0.000015740 0.000011767 -0.000021223 -0.000018058 0.000005916 0.000000840 -0.000002890 -0.000004860 -0.000004895 -0.000000290 -0.000000192 -0.000001603 0.000001547 -0.000006961 0.000004223 0.000003204 0.000005921 0.000006853 -0.000012036 0.000019201 0.000011994 0.000011299 0.000024501 0.000016463 0.000013744 -0.000010033 0.000011980 0.000030878 0.000000398 -0.000009050 0.000013245 0.000018437 -0.000011938 -0.000009239 0.000025464 -0.000016708 -0.000015726 -0.000011603 -0.000011038 -0.000027088 0.000006374 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233713 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13602.inp" -scrdir="/scratch/" chk=000233713-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 000233713 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000253 0.000060 0.049955 0.021677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.905258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.4493484148 194 448 194 57 57 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 37 37 37 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 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429876 0.000000 1.477359 1.477607 0.000000 1.484047 3.749124 2.482469 0.000000 1.485963 2.992970 2.469079 2.488546 0.000000 3.748490 1.484103 2.482477 4.958193 4.181326 0.000000 2.995189 1.485832 2.469016 4.184582 3.758412 2.488046 0.000000 2.494561 4.224908 3.072272 1.515430 3.809148 5.389337 4.259523 0.000000 2.488960 4.164036 3.781196 3.084804 1.512670 5.471887 4.534254 4.277677 0.000000 4.221455 2.494654 3.069800 5.384541 4.254965 1.515399 3.809670 6.122208 5.647370 0.000000 4.165570 2.488725 3.781212 5.474375 4.533034 3.084500 1.512718 5.650740 5.079398 4.280558 0.000000 3.665431 5.169324 3.929868 2.549353 4.972955 6.122317 5.262485 1.356597 5.534399 6.815747 6.721842 0.000000 3.645359 5.431954 4.945903 3.901682 2.548584 6.662683 5.886862 5.168122 1.357113 6.641348 6.382722 6.317766 0.000000 5.165094 3.665010 3.926616 6.115946 5.258691 2.549215 4.971979 6.814281 6.718859 1.356596 5.536226 7.294699 7.617181 0.000000 5.433988 3.645074 4.945873 6.666219 5.885817 3.900932 2.548690 6.646481 6.383304 5.170522 1.357110 7.621691 7.679110 6.318882 0.000000 2.165344 2.094288 1.115814 2.946241 2.713492 2.543606 3.398432 3.753705 4.192548 2.570262 4.572477 4.409953 5.181043 3.170414 5.727318 0.000000 2.094365 2.165881 1.115910 2.544812 3.398992 2.947597 2.712327 2.574644 4.572567 3.751961 4.191655 3.175362 5.728010 4.406787 5.180286 1.799383 0.000000 2.088409 4.507937 3.398531 1.108498 2.565605 5.810799 4.839886 2.145637 2.599517 6.175750 5.973006 3.175958 3.161454 6.975380 7.192708 3.847705 3.601587 0.000000 2.174972 4.199329 2.772572 1.118888 2.911758 5.181355 4.909384 2.166211 3.716114 5.361220 6.238409 2.677203 4.318601 5.871494 7.443320 2.815556 2.806638 1.785226 0.000000 2.076804 2.474829 2.511907 3.394497 1.108364 3.521658 3.334723 4.563210 2.151701 3.544980 3.844993 5.731666 3.207657 4.687874 5.194898 2.720343 3.584506 3.613736 3.811445 0.000000 2.171527 3.647986 2.905864 2.756380 1.118596 4.593477 4.657629 4.232368 2.165799 4.330446 5.482096 5.211556 2.677740 5.114522 6.832837 2.722840 3.807869 2.824029 2.743156 1.795937 0.000000 4.507237 2.088270 3.398703 5.811364 4.834525 1.108487 2.566720 6.181898 5.968513 2.145746 2.599823 6.983327 7.186577 3.176519 3.162203 3.600057 3.850111 6.591971 6.153634 4.022718 5.365924 0.000000 4.200517 2.175000 2.774199 5.183991 4.908601 1.118926 2.908687 5.368974 6.237806 2.166182 3.712516 5.881302 7.442346 2.676874 4.313635 2.807683 2.818627 6.155877 5.323317 4.419868 5.266459 1.785294 0.000000 2.477851 2.076472 2.511447 3.525401 3.336649 3.393947 1.108347 3.547211 3.848301 4.563415 2.152040 4.688516 5.198418 5.730287 3.208205 3.584225 2.717605 4.029786 4.421646 3.180438 4.340754 3.614434 3.808853 0.000000 3.650923 2.171305 2.905624 4.598341 4.658204 2.755122 1.118570 4.338333 5.484310 4.230990 2.165801 5.121204 6.835103 5.207940 2.677857 3.806111 2.721816 5.373438 5.267645 4.338999 5.487130 2.826036 2.738349 1.796053 0.000000 2.741085 4.198914 3.367636 2.214753 4.046186 5.461277 3.856990 1.100437 4.305188 6.394093 5.136888 2.133070 5.307109 7.230349 6.032037 4.270353 2.903977 2.611491 3.121253 4.676853 4.709390 6.092701 5.487805 3.001552 3.904824 0.000000 2.747789 4.178178 4.015510 3.414749 2.212516 5.578710 4.177080 4.290154 1.100399 6.007308 4.579326 5.623090 2.132326 7.183188 5.796863 4.664493 4.700468 2.949900 4.276836 2.598249 3.121537 5.932658 6.333053 3.360015 5.118131 4.035025 0.000000 4.194606 2.741718 3.364849 5.454890 3.850752 2.214790 4.048800 6.392250 5.132429 1.100445 4.310965 7.229730 6.024938 2.133130 5.312685 2.899037 4.268312 6.084499 5.478689 2.998646 3.893474 2.611191 3.121327 4.679180 4.710223 6.636881 5.549088 0.000000 4.178669 2.747404 4.015488 5.579609 4.174845 3.414711 2.212509 6.008276 4.577776 4.294442 1.100397 7.184263 5.794442 5.626995 2.132309 4.701099 4.663548 5.934808 6.333142 3.356153 5.114840 2.948754 4.274304 2.598577 3.121490 5.549995 4.106026 4.042435 0.000000 4.551912 5.827352 4.730141 3.545565 5.919542 6.736573 5.700529 2.144823 6.406866 7.574190 7.128475 1.095692 7.226163 8.045704 7.879640 5.296529 3.849784 4.098617 3.770077 6.624195 6.246816 7.522140 6.387503 5.131207 5.383166 2.483811 6.360047 8.059841 7.703068 0.000000 4.028586 5.567679 4.193460 2.818656 5.199811 6.383065 5.914807 2.145635 5.882622 6.866402 7.401935 1.097677 6.536731 7.172439 8.360924 4.400401 3.501391 3.459023 2.484318 5.998731 5.204348 7.342344 6.105746 5.439608 5.810393 3.119040 6.159145 7.296505 7.812557 1.868229 0.000000 4.532259 6.297107 5.889378 4.707868 3.544531 7.578101 6.575230 5.823670 2.145511 7.631222 6.948192 6.981783 1.095784 8.655156 8.180758 6.214761 6.623211 3.836001 5.213231 4.127473 3.770747 8.023153 8.374580 5.803602 7.526927 5.835528 2.482785 6.985801 6.316769 7.814746 7.273733 0.000000 4.002497 5.797980 5.178366 4.136571 2.819602 6.894348 6.479100 5.535440 2.146323 6.651908 7.057076 6.555430 1.097781 7.480424 8.390078 5.183567 5.984518 3.466340 4.268031 3.504450 2.485601 7.511609 7.651589 5.889445 7.406006 5.869413 3.118770 6.012290 6.471222 7.540889 6.592109 1.868116 0.000000 5.822103 4.551673 4.726269 6.727980 5.696253 3.545484 5.919302 7.570392 7.125133 2.144855 6.410182 8.043043 7.874275 1.095690 7.228954 3.844052 5.292438 7.511416 6.375214 5.131346 5.375049 4.099166 3.769767 6.623499 6.243715 8.058361 7.702094 2.483953 6.365840 8.857596 7.821862 8.920877 7.605892 0.000000 5.564051 4.027599 4.190516 6.377982 5.911962 2.818333 5.196997 6.866262 7.399492 2.145560 5.882071 7.174046 8.357605 1.097664 6.535076 3.497462 4.397361 7.336023 6.097283 5.439021 5.805989 3.459761 2.483677 5.995490 5.198597 7.298348 7.811214 3.119030 6.160739 7.826346 7.025711 9.401960 8.247100 1.868246 0.000000 6.298796 4.531824 5.889281 7.581181 6.573660 4.707033 3.544618 7.635596 6.948190 5.826799 2.145501 8.659058 8.179929 6.984052 1.095774 6.622650 6.213975 8.028715 8.375418 5.799622 7.523906 3.835855 5.208277 4.128133 3.770848 6.991740 6.318815 5.842088 2.482759 8.925476 9.404937 8.601597 8.919294 7.819126 7.273097 0.000000 5.800646 4.002259 5.178310 6.899058 6.478712 4.135470 2.819717 6.659121 7.058644 5.536399 2.146303 7.486758 8.391335 6.554496 1.097775 5.983190 5.182904 7.519422 7.652954 5.886314 7.404485 3.467981 4.262177 3.504998 2.485766 6.022528 6.474577 5.873444 3.118742 7.613719 8.251437 8.921566 9.090131 7.541303 6.588267 1.868116 0.000000 C13H22N2 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 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,4,5,6,7,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:37NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5291124 0.3242781 0.3190882 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= 9045 NPrTT= 44932 LenC2= 8337 LenP2D= 26924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.29D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -616.810644672931 -616.918503100643 -0.107858427713 -617.081217033481 -0.162713932837 -617.080185937657 0.001031095824 -617.082369958262 -0.002184020606 -617.082438190622 -0.000068232360 -617.082450476174 -0.000012285552 -617.082544735498 -0.000094259323 -617.082544839205 -0.000000103707 -617.082544826100 0.000000013105 -617.082544926918 -0.000000100819 -617.082544930028 -0.000000003110 -617.082544930055 -0.000000000027 -617.082544930066 -0.000000000011 -617.082544930 14 6.137228971731e+02 -3.393281490881e+03 1.182026700363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616126. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.14D+02 5.86D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 5.05D+01 1.50D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.23D-01 5.23D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.91D-05 6.48D-04. 50 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 3.63D-09 6.72D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.28D-13 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.988 -0.069 163.160 -15.256 -0.050 156.206 249.549 -0.182 275.172 -39.330 -0.187 252.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.900S 2017-12-19T07:36:57.000+01:00 -13.98967 -13.98960 -9.93748 -9.92093 -9.92091 -9.91471 -9.91464 -9.90525 -9.90517 -9.90225 -9.90221 -9.89316 -9.89310 -9.89092 -9.89088 -0.85883 -0.81605 -0.71164 -0.71158 -0.70077 -0.68723 -0.63095 -0.62042 -0.61989 -0.56604 -0.52667 -0.49824 -0.49803 -0.49638 -0.48850 -0.44246 -0.44210 -0.43373 -0.40151 -0.40119 -0.39801 -0.38954 -0.38888 -0.38033 -0.37158 -0.36380 -0.36179 -0.33857 -0.32747 -0.32225 -0.31998 -0.31822 -0.30422 -0.30104 -0.29743 -0.29429 -0.23867 -0.23240 -0.22133 -0.22097 -0.16890 -0.16639 -0.03245 -0.02876 -0.02122 -0.01950 0.09390 0.09499 0.09957 0.10459 0.11036 0.11091 0.11516 0.11796 0.12039 0.13230 0.13462 0.13467 0.14140 0.15144 0.15221 0.15410 0.15752 0.16129 0.17342 0.17429 0.17812 0.18087 0.18591 0.19110 0.19830 0.20476 0.20597 0.21143 0.22477 0.23492 0.24997 0.25042 0.27152 0.27819 0.28980 0.29743 0.30281 0.30616 0.30652 0.30970 0.31617 0.31728 0.31958 0.32396 0.32888 0.33920 0.34094 0.35335 0.36383 0.37200 0.37298 0.38744 0.38792 0.40009 0.40312 0.40633 0.41716 0.42048 0.42235 0.44600 0.45851 0.47118 0.49714 0.50513 0.51491 0.51623 0.54084 0.54095 0.56173 0.57637 0.58015 0.59011 0.59637 0.61607 0.64029 0.71008 0.72852 0.74252 0.75977 0.81485 0.84280 0.85030 0.85886 0.87810 0.88635 0.89257 0.92060 0.92841 0.94568 0.96838 0.98865 0.99786 1.01281 1.02781 1.03220 1.05843 1.06008 1.11094 1.11136 1.13243 1.14991 1.17019 1.17849 1.19348 1.19718 1.20131 1.20383 1.22192 1.26993 1.27076 1.30989 1.32704 1.35508 1.39729 1.41056 1.42299 1.55458 1.56269 22.39739 22.41709 22.41946 22.43514 22.53953 22.59159 22.63285 22.63402 22.63869 22.68582 22.69252 22.69693 22.70241 31.54072 31.55658 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 30 31 32 33 34 35 36 37 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144120 -0.144281 -0.325820 -0.416588 -0.404183 -0.416526 -0.404349 -0.045321 -0.053971 -0.045519 -0.053885 -0.588876 -0.589881 -0.588819 -0.589811 0.217593 0.217526 0.234271 0.192133 0.239653 0.188568 0.234328 0.191980 0.239567 0.188605 0.232229 0.233598 0.232198 0.233582 0.216433 0.218049 0.215646 0.217888 0.216464 0.218072 0.215671 0.217896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.144120 -0.144281 0.109299 0.009815 0.024039 0.009782 0.023823 0.186909 0.179627 0.186680 0.179697 -0.154395 -0.156347 -0.154283 -0.156244 0.00000 -1.57951185e-03 -3.49510380e-01 1.00505290e-03 1.66987753e+02 -6.93224676e-02 1.63159970e+02 -1.52563664e+01 -5.03825615e-02 1.56205659e+02 -9.0768 -4.4832 0.0003 0.0005 0.0007 11.0578 26.8831 34.4318 44.3436 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7936 34.2962 44.3142 64.2040 73.7803 78.9948 81.0439 88.7912 93.7129 100.0822 168.6815 173.3390 201.8481 217.4096 252.3769 303.2212 330.8397 378.5911 380.0572 387.6729 391.1729 443.0730 461.5029 480.5506 524.0627 605.7303 622.9915 650.8693 656.8601 829.1297 847.0016 899.6431 901.5068 919.0515 934.2747 940.4769 944.0160 945.4488 945.8273 956.0159 963.5400 973.5913 977.8875 1009.9721 1011.3531 1012.1014 1013.5490 1025.2963 1095.9792 1110.8072 1115.8636 1145.6475 1150.8846 1154.8054 1160.8217 1167.2376 1235.3607 1236.8139 1253.2155 1260.3105 1271.1129 1273.9411 1275.7998 1276.1254 1283.8743 1342.6058 1344.7257 1350.5446 1352.1829 1392.3690 1423.5166 1423.6368 1426.6560 1428.5385 1460.7597 1461.0719 1466.4301 1466.9526 1481.1442 1654.6503 1654.7266 1656.1520 1656.2465 2861.3905 2862.0399 2868.9325 2870.5296 2883.7937 2922.5532 2997.6298 2997.8864 2999.2352 3000.2947 3082.2336 3082.3953 3083.1888 3083.2138 3098.4812 3098.6282 3099.0720 3099.2449 3193.6400 3193.7249 3195.0072 3195.0847 4.1927 3.6936 3.8176 3.6449 3.1960 2.2842 1.9799 2.7337 2.0672 2.4243 2.7805 2.7276 2.5869 2.4394 2.1640 2.9059 2.9059 2.3017 2.3902 2.4842 2.2182 1.9712 2.3543 2.1566 2.0899 1.4794 1.6645 1.6076 1.7420 3.3666 2.6962 1.5078 1.4725 1.4309 1.5871 1.4860 1.3414 1.3366 1.3781 1.6707 2.0436 2.0625 1.9438 1.2268 1.2033 1.1571 1.1830 1.8054 2.0247 2.0905 1.9894 2.3007 1.9883 2.4420 2.3160 2.5232 1.2485 1.1355 1.3675 1.3557 1.3142 1.2535 1.2456 1.2422 1.3510 1.3833 1.3611 1.3783 1.4173 1.2847 1.1930 1.1941 1.2093 1.2265 1.0907 1.0934 1.0826 1.0872 1.0798 4.7257 4.7281 4.7474 4.7413 1.0697 1.0702 1.0655 1.0688 1.0582 1.1039 1.0870 1.0868 1.0881 1.0882 1.0606 1.0604 1.0611 1.0612 1.0924 1.0925 1.0930 1.0932 1.1141 1.1141 1.1141 1.1141 0.0018 0.0026 0.0044 0.0089 0.0103 0.0084 0.0077 0.0127 0.0107 0.0143 0.0466 0.0483 0.0621 0.0679 0.0812 0.1574 0.1874 0.1944 0.2034 0.2200 0.2000 0.2280 0.2954 0.2934 0.3382 0.3198 0.3806 0.4013 0.4428 1.3636 1.1396 0.7190 0.7051 0.7121 0.8162 0.7744 0.7043 0.7039 0.7264 0.8997 1.1178 1.1519 1.0952 0.7373 0.7251 0.6983 0.7160 1.1182 1.4329 1.5198 1.4595 1.7791 1.5516 1.9187 1.8388 2.0254 1.1226 1.0234 1.2654 1.2687 1.2510 1.1986 1.1945 1.1919 1.3121 1.4692 1.4501 1.4812 1.5268 1.4674 1.4243 1.4259 1.4502 1.4747 1.3712 1.3752 1.3717 1.3784 1.3957 7.6231 7.6276 7.6719 7.6630 5.1602 5.1651 5.1669 5.1887 5.1848 5.5552 5.7549 5.7549 5.7668 5.7712 5.9363 5.9362 5.9429 5.9434 6.1794 6.1803 6.1847 6.1866 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