Gaussian 09 GINC-KIMIK2131 CBGUSER 000050415 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4470.inp" -scrdir="/scratch/" chk=000050415.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050415 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 13 16 14 15 14 5 6 22 14 27 7 8 18 9 10 19 20 21 11 23 12 24 13 25 13 26 17 28 29 30 31 32 33 34 35 1.3611 1.4267 1.3667 1.432 1.2272 1.384 1.4564 1.0195 1.3781 1.0149 1.5156 1.5305 1.0997 1.3827 1.3828 1.096 1.096 1.0961 1.3948 1.0859 1.395 1.0859 1.3949 1.0866 1.3947 1.0846 1.5138 1.0956 1.0957 1.0953 1.0953 1.0949 1.0935 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 5 5 6 4 4 14 4 4 4 7 7 8 6 6 9 6 6 6 19 19 20 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 2 2 2 17 17 28 1 1 1 30 30 31 15 15 15 33 33 34 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 6 22 22 14 27 27 7 8 18 8 18 18 9 10 10 19 20 21 20 21 21 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 3 5 5 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0723 115.8458 110.2384 106.8514 109.8634 119.3905 118.9314 121.6706 111.476 109.7472 108.5217 111.7482 109.0904 106.0607 119.1368 119.0978 121.7655 112.4203 110.8362 110.764 107.5635 107.4693 107.5797 119.1212 121.577 119.3018 119.1088 121.8354 119.055 120.0001 119.6652 120.3347 120.0063 116.1701 123.8234 119.9583 120.0436 119.9981 124.5114 109.655 125.8336 109.0166 109.4548 109.4265 109.7562 109.7489 109.4232 111.5508 111.5487 107.1738 112.2611 106.9779 106.976 110.9644 110.5987 110.5971 108.8511 108.8478 106.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 15 15 14 14 14 6 6 22 22 5 5 5 22 22 22 4 4 27 27 4 4 8 8 18 18 4 4 4 7 7 7 18 18 18 6 6 10 10 6 6 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 2 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 16 16 16 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 11 12 30 31 32 3 5 17 28 29 14 27 14 27 7 8 18 7 8 18 2 3 2 3 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 1 12 1 12 1 11 1 11 33 34 35 33 34 35 33 34 35 -179.997 0.0437 63.1762 -63.2556 179.962 0.0041 -179.9804 179.9931 -59.9458 59.958 -121.2913 59.689 119.3643 -59.6555 62.7922 -172.8552 -57.3709 -179.7104 -55.3578 60.1264 179.9737 -0.0106 -1.0343 178.9814 -118.2814 61.7531 118.499 -61.4665 1.5463 -178.4192 -58.9269 -179.3449 61.3201 65.2674 -55.1506 -174.4855 -175.9641 63.6179 -55.717 -179.9602 0.0813 0.0044 -179.9541 179.9654 -0.3647 0.0008 179.6707 -0.0083 -179.9706 179.9512 -0.0111 -0.002 179.8989 -179.6812 0.2196 -179.9521 0.0072 0.0099 179.9692 179.9573 -0.002 0.0644 -179.8949 -179.988 -59.0805 59.1097 60.1371 -178.9553 -60.7652 -60.1521 60.7555 178.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8626 LenP2D= 27778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.58D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00367 0.00584 0.01001 0.01217 0.01338 0.01521 0.01587 0.01832 0.02082 0.02132 0.02153 0.02158 0.02161 0.02170 0.02189 0.02205 0.02227 0.02269 0.02561 0.02983 0.05158 0.05479 0.05512 0.05543 0.05631 0.05680 0.05691 0.05815 0.06443 0.06986 0.09879 0.10692 0.11161 0.12989 0.13568 0.14625 0.15643 0.15949 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16031 0.16062 0.16170 0.18101 0.18926 0.21742 0.21991 0.22165 0.22856 0.22928 0.24130 0.24290 0.24711 0.24918 0.25284 0.27491 0.29083 0.30635 0.31043 0.31360 0.33702 0.33961 0.34126 0.34142 0.34145 0.34163 0.34176 0.34207 0.34235 0.34237 0.34260 0.34390 0.35209 0.35216 0.35401 0.35504 0.37133 0.38745 0.41405 0.42450 0.43841 0.44414 0.45092 0.46074 0.46522 0.46855 0.48113 0.48829 0.49687 0.50605 0.55554 0.90223 RFO step: Lambda=-6.02607744D-07. 1 2 3 0.00258055 0.00000327 0.00000000 0.00000164 0.00000012 0.00000012 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 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 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 2.65774 2.76618 2.67026 2.81211 2.36556 2.65247 2.80590 1.94308 2.62362 1.94204 2.89025 2.92735 2.11598 2.68134 2.67112 2.08626 2.08359 2.09370 2.65943 2.07494 2.67059 2.06989 2.67831 2.06811 2.67762 2.06805 2.88378 2.08889 2.08879 2.09318 2.09306 2.07915 2.08891 2.08554 2.08568 2.04698 2.00545 2.02748 1.95746 1.98246 2.11639 2.11690 2.04405 1.95411 1.86660 1.93558 1.94479 1.88147 1.88053 2.09118 2.12053 2.07016 1.91929 1.92159 1.94581 1.88992 1.89923 1.88678 2.11485 2.08949 2.07884 2.11150 2.07681 2.09432 2.08729 2.12338 2.07249 2.08822 2.07954 2.11538 2.01302 2.17586 2.09427 2.17545 1.87097 2.23652 1.86153 1.89681 1.89562 1.96169 1.95977 1.88659 1.94430 1.94377 1.83547 1.91018 1.91435 1.91446 1.91627 1.93523 1.93638 1.89122 1.89144 1.89210 3.13642 0.00295 1.06541 -1.07262 3.13806 0.01113 3.13069 -3.13222 -1.01342 1.03512 -2.07797 0.94424 1.88474 -1.37624 1.17908 -2.96915 -0.92321 -2.79508 -0.66012 1.38581 3.08779 -0.07685 0.06079 -3.10385 -2.62744 0.57014 1.56605 -1.51957 -0.49394 2.70364 -1.04181 -3.12286 1.06631 1.09896 -0.98209 -3.07610 -3.12367 1.07846 -1.01555 -3.07470 0.06868 0.01252 -3.12728 3.07874 -0.09879 -0.00753 3.09812 -0.00650 -3.14066 3.13332 -0.00085 -0.00336 3.12799 -3.10866 0.02269 -3.13855 -0.00467 -0.00417 3.12971 -3.14053 0.00954 0.01152 -3.12160 -3.13960 -1.05030 1.05329 1.06655 -3.12733 -1.02374 -1.06512 1.02418 3.12777 0.00012 0.00002 -0.00014 -0.00006 0.00016 0.00000 0.00005 -0.00007 -0.00014 -0.00007 -0.00012 -0.00006 -0.00007 0.00000 -0.00004 -0.00002 -0.00001 -0.00007 -0.00016 0.00003 -0.00012 0.00005 0.00005 -0.00004 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00004 -0.00005 0.00009 0.00003 0.00010 -0.00007 0.00001 -0.00005 0.00006 0.00000 -0.00005 -0.00003 0.00000 0.00006 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00006 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00004 0.00011 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00015 0.00000 0.00009 -0.00002 0.00005 -0.00002 -0.00002 -0.00008 0.00003 0.00003 -0.00002 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0.00016 -0.00006 -0.00046 -0.00025 0.00025 0.00010 0.00008 -0.00015 -0.00025 -0.00016 -0.00025 -0.00023 -0.00017 0.00007 -0.00010 -0.00002 -0.00001 -0.00019 -0.00035 0.00011 -0.00023 0.00015 0.00015 -0.00009 -0.00012 -0.00015 -0.00010 0.00003 -0.00001 0.00006 0.00006 -0.00018 0.00000 -0.00011 -0.00013 0.00027 0.00020 0.00050 -0.00035 0.00033 -0.00014 0.00027 0.00004 -0.00022 -0.00027 -0.00041 0.00039 0.00030 0.00023 -0.00005 0.00016 -0.00013 -0.00039 0.00040 -0.00024 -0.00004 0.00018 0.00010 0.00005 -0.00008 0.00003 0.00015 -0.00003 -0.00008 0.00001 0.00010 -0.00011 -0.00004 0.00019 -0.00014 -0.00017 0.00021 -0.00004 -0.00018 0.00048 -0.00030 0.00011 0.00002 0.00000 -0.00001 0.00019 -0.00030 0.00004 0.00019 0.00012 -0.00057 0.00015 0.00011 -0.00008 -0.00010 -0.00011 0.00001 -0.00005 0.00033 0.00059 0.00010 -0.00012 0.00046 0.00015 0.00019 0.00043 -0.00213 -0.00207 -0.00241 0.00038 0.00219 -0.00025 0.00155 0.00179 0.00195 0.00184 0.00213 0.00229 0.00218 0.00145 0.00171 -0.00030 -0.00004 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2.06800 2.67748 2.06787 2.88366 2.08892 2.08877 2.09325 2.09314 2.07893 2.08892 2.08541 2.08553 2.04721 2.00564 2.02813 1.95711 1.98288 2.11623 2.11722 2.04406 1.95387 1.86625 1.93519 1.94521 1.88175 1.88083 2.09115 2.12066 2.07001 1.91882 1.92202 1.94556 1.88987 1.89946 1.88691 2.11492 2.08938 2.07888 2.11167 2.07669 2.09430 2.08729 2.12352 2.07236 2.08817 2.07978 2.11520 2.01281 2.17610 2.09424 2.17523 1.87150 2.23621 1.86164 1.89682 1.89559 1.96172 1.96000 1.88626 1.94434 1.94397 1.83557 1.90952 1.91454 1.91463 1.91619 1.93512 1.93625 1.89122 1.89139 1.89248 3.13706 0.00315 1.06533 -1.07203 3.13828 0.01152 3.13093 -3.13451 -1.01562 1.03251 -2.07764 0.94639 1.88414 -1.37501 1.18080 -2.96729 -0.92142 -2.79277 -0.65768 1.38820 3.08940 -0.07539 0.06063 -3.10416 -2.62965 0.56878 1.56416 -1.52060 -0.49660 2.70183 -1.04149 -3.12246 1.06644 1.09900 -0.98196 -3.07625 -3.12287 1.07935 -1.01494 -3.07469 0.06880 0.01171 -3.12798 3.07830 -0.09823 -0.00713 3.09953 -0.00583 -3.14041 3.13387 -0.00070 -0.00322 3.12878 -3.10953 0.02247 -3.13908 -0.00478 -0.00430 3.13000 -3.14036 0.00925 0.01102 -3.12256 -3.13949 -1.05031 1.05360 1.06658 -3.12743 -1.02351 -1.06485 1.02433 3.12824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000042 0.009095 0.002579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.013694e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 13 16 14 15 14 5 6 22 14 27 7 8 18 9 10 19 20 21 11 23 12 24 13 25 13 26 17 28 29 30 31 32 33 34 35 1.4064 1.4638 1.413 1.4881 1.2518 1.4036 1.4848 1.0282 1.3884 1.0277 1.5295 1.5491 1.1197 1.4189 1.4135 1.104 1.1026 1.1079 1.4073 1.098 1.4132 1.0953 1.4173 1.0944 1.4169 1.0944 1.526 1.1054 1.1053 1.1077 1.1076 1.1002 1.1054 1.1036 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 5 5 6 4 4 14 4 4 4 7 7 8 6 6 9 6 6 6 19 19 20 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 2 2 2 17 17 28 1 1 1 30 30 31 15 15 15 33 33 34 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 6 22 22 14 27 27 7 8 18 8 18 18 9 10 10 19 20 21 20 21 21 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 3 5 5 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.2833 114.9038 116.1661 112.154 113.5867 121.2603 121.2893 117.1153 111.9623 106.9485 110.9005 111.4285 107.8 107.7463 119.8156 121.4976 118.6112 109.9672 110.0989 111.4869 108.2846 108.8179 108.1047 121.1721 119.7189 119.1088 120.9799 118.9922 119.9958 119.5932 121.6606 118.7449 119.6461 119.1487 121.2025 115.3378 124.6677 119.9929 124.6442 107.1989 128.143 106.6581 108.6795 108.6112 112.3967 112.2867 108.0936 111.4004 111.37 105.1647 109.4451 109.6843 109.6906 109.7944 110.8805 110.9464 108.3592 108.3718 108.4092 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 13 13 13 15 15 14 14 14 6 6 22 22 5 5 5 22 22 22 4 4 27 27 4 4 8 8 18 18 4 4 4 7 7 7 18 18 18 6 6 10 10 6 6 9 9 7 7 23 23 7 7 24 24 9 9 25 25 10 10 26 26 2 2 2 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 13 13 16 16 16 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 11 12 30 31 32 3 5 17 28 29 14 27 14 27 7 8 18 7 8 18 2 3 2 3 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 1 12 1 12 1 11 1 11 33 34 35 33 34 35 33 34 179.7036 0.1691 61.0435 -61.4567 179.7976 0.6379 179.3755 -179.463 -58.0649 59.308 -119.0587 54.1011 107.9876 -78.8526 67.5565 -170.1195 -52.8962 -160.1464 -37.8224 79.401 176.9173 -4.4033 3.4832 -177.8374 -150.541 32.6664 89.7278 -87.0648 -28.3005 154.9069 -59.6915 -178.9268 61.0953 62.966 -56.2694 -176.2473 -178.9733 61.7914 -58.1866 -176.1674 3.9351 0.7175 -179.1801 176.3987 -5.6604 -0.4314 177.5095 -0.3722 -179.9468 179.526 -0.0486 -0.1927 179.2206 -178.113 1.3003 -179.8258 -0.2678 -0.2388 179.3192 -179.9391 0.5466 0.66 -178.8543 -179.8859 -60.178 60.3488 61.1091 -179.183 -58.6562 -61.0269 58.6811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473348 0.000000 6.000029 2.296624 0.000000 6.322268 3.542581 2.783765 0.000000 6.247245 2.243625 2.320654 1.384014 0.000000 5.641851 4.413534 3.835991 1.456415 2.330495 0.000000 4.126235 4.387086 3.765240 2.456527 2.863762 1.515617 0.000000 6.369285 5.828642 4.893822 2.443288 3.672446 1.530457 2.521575 0.000000 3.658220 4.621660 4.592863 3.500839 3.495238 2.499899 1.382657 3.565467 0.000000 3.658941 4.774586 3.556446 3.025246 3.537194 2.499520 1.382799 3.070932 2.415973 0.000000 2.386308 5.204781 5.151732 4.668571 4.550440 3.781557 2.394657 4.726791 1.394825 2.789755 0.000000 2.387163 5.340974 4.253733 4.323478 4.582760 3.781387 2.394765 4.365986 2.789642 1.394985 2.415863 0.000000 1.361070 5.538273 5.003962 5.001378 5.009878 4.280781 2.765165 5.051483 2.415983 2.416027 1.394911 1.394714 0.000000 6.081001 1.366673 1.227246 2.384660 1.378074 3.404140 3.486103 4.696358 4.090160 3.734347 4.815700 4.517381 5.002921 0.000000 6.772987 1.431960 2.700549 4.747284 3.565722 5.653105 5.425701 7.023507 5.640225 5.540620 5.953086 5.858713 6.057617 2.371631 0.000000 1.426743 7.137800 6.302138 6.957334 6.982733 6.418739 4.942215 6.996408 4.793228 4.104161 3.670550 2.709412 2.378167 6.644161 7.252319 0.000000 7.563872 2.398885 4.190423 5.940673 4.631737 6.749818 6.513960 8.198468 6.473225 6.786522 6.706105 7.008888 6.970088 3.665663 1.513772 8.151310 0.000000 6.090846 4.573393 4.518222 2.085158 2.555832 1.099651 2.143948 2.117248 2.554223 3.397203 3.946995 4.538304 4.755552 3.820023 5.924204 7.040906 6.829108 0.000000 6.352394 6.085691 4.744316 2.725458 4.044594 2.196125 2.848695 1.095985 4.090172 2.878029 5.068766 4.152989 5.094250 4.826552 7.140751 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6.860900 5.993433 6.983797 6.920112 6.652386 5.194067 7.461014 5.118848 4.223348 4.092097 2.872680 2.775748 6.400451 6.837556 1.107601 7.758571 7.240014 7.193934 7.517694 8.518282 7.950065 6.118907 4.747452 4.518749 2.373474 7.421841 7.402877 5.844785 1.808463 0.000000 2.048376 8.473427 7.644187 8.238989 8.323985 7.644301 6.124976 8.272275 5.717195 5.366965 4.434183 3.960253 3.329721 7.984267 8.556937 1.100236 9.415127 8.159065 8.035408 8.099576 9.371590 9.194492 6.599227 6.058059 4.494409 3.678305 8.767539 9.168199 7.587763 1.805115 1.805133 0.000000 8.930203 3.390368 4.900895 6.954058 5.643984 7.858607 7.671590 9.270128 8.308909 7.298066 8.597014 7.611564 8.268123 4.582435 2.166380 8.969933 1.105405 7.979815 9.392394 10.027379 9.627873 7.489542 8.807373 7.004081 9.278625 7.586080 5.591575 2.547296 2.545120 9.455672 8.023591 9.704289 0.000000 7.981079 2.671545 4.693136 6.125372 4.765913 6.793935 6.585436 8.295623 7.026672 6.473032 7.358674 6.822772 7.263384 4.010790 2.178827 8.283539 1.103622 6.733049 8.588301 8.940287 8.675335 6.753993 7.394660 6.401399 7.945339 7.030631 4.484699 3.113427 2.545949 8.869329 7.455778 9.011136 1.791202 0.000000 9.279852 2.673986 4.681843 6.135547 4.759345 7.103750 7.235963 8.492668 7.919822 7.144233 8.479665 7.751066 8.402900 4.007620 2.179712 9.555620 1.103693 7.071953 8.752704 9.288398 8.677722 6.520765 8.245307 6.837610 9.179374 7.933753 4.500541 2.548508 3.113095 9.999817 8.732988 10.379076 1.791402 1.790377 0.000000 0.5187683 0.2692451 0.2009717 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= 195 195 196 196 197 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8509 LenP2D= 27269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.801956530055 -801.766550913571 0.035405616484 -802.053786384485 -0.287235470913 -801.966127468479 0.087658916006 -802.133062945851 -0.166935477373 -802.171344191811 -0.038281245960 -802.171999845192 -0.000655653380 -802.172238455611 -0.000238610419 -802.172249342220 -0.000010886609 -802.172126251269 0.000123090951 -802.172126147073 0.000000104196 -802.172126747151 -0.000000600078 -802.172126815414 -0.000000068263 -802.172126837619 -0.000000022205 -802.172126838440 -0.000000000821 -802.172126838473 -0.000000000032 -802.172126838502 -0.000000000030 -802.172126839 17 7.995927433203e+02 -4.344416055245e+03 1.507436608533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06394010e-02 3.35017947e-01 -5.43568998e-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 8 8 8 7 7 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 -0.014053749 -0.022362749 -0.025076438 0.008112785 0.005646365 -0.032198500 -0.007672717 -0.008459426 0.037809183 0.002813601 0.009600478 0.010207148 0.014164789 -0.011555132 -0.001898880 -0.021988622 0.007835895 -0.002008713 0.025108026 0.032895804 -0.000521136 -0.000052118 0.004842081 0.002562291 -0.007820480 -0.011643461 -0.009042080 -0.007482146 -0.007962242 0.010339212 -0.003540326 -0.006036745 -0.018806254 0.006700726 0.012429066 0.018534317 0.004288778 0.007140341 0.010734507 -0.005650902 0.015885493 -0.012016911 0.008075484 -0.021998793 0.008773815 -0.011113102 -0.015203206 0.006198592 0.000512193 0.004886239 -0.008891869 -0.001352488 -0.000100899 -0.014742576 0.000060514 -0.002817923 0.004859661 -0.003575102 -0.000225810 -0.003241339 0.004039324 0.007208597 -0.000351318 0.003790850 0.013562672 0.010115853 0.002958132 0.003255326 -0.004844394 0.004628182 0.003258377 0.002939912 -0.003284529 -0.005030537 -0.003047676 -0.003761941 -0.005548788 0.002424127 0.004179092 -0.007017515 -0.010249666 0.000688383 0.001198675 0.008187327 -0.004932519 -0.001664077 0.006081292 -0.000871415 0.006224625 0.006874918 0.005443909 0.001823042 0.007353587 -0.002337527 -0.003771012 -0.004970145 0.001608839 -0.005360447 0.003523910 -0.003962691 -0.003096991 -0.004479936 0.006278767 0.002162680 -0.001131821 0.037809183 0.010474897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.195901799773 -802.196394005154 -0.000492205380 -802.196392845773 0.000001159381 -802.196395585078 -0.000002739305 -802.196434597305 -0.000039012227 -802.196434658305 -0.000000061000 -802.196435001693 -0.000000343389 -802.196435141815 -0.000000140122 -802.196435180377 -0.000000038562 -802.196435182953 -0.000000002576 -802.196435183028 -0.000000000075 -802.196435183034 -0.000000000006 -802.196435183025 0.000000000009 -802.196435183 13 7.983233818783e+02 -4.277569398181e+03 1.474877689597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 V V V V V -18.788554 -18.784362 -18.736736 -14.047346 -14.025639 -10.034720 -9.954862 -9.948465 -9.944609 -9.943352 -9.899440 -9.899074 -9.895794 -9.895012 -9.892831 -9.890507 -9.890272 -0.997160 -0.959260 -0.919117 -0.905406 -0.779800 -0.758181 -0.701164 -0.680906 -0.669856 -0.656180 -0.623252 -0.574344 -0.563411 -0.544774 -0.528036 -0.515542 -0.499700 -0.469683 -0.464858 -0.447067 -0.427688 -0.421266 -0.405554 -0.403515 -0.390237 -0.382724 -0.373953 -0.369884 -0.360675 -0.358380 -0.353052 -0.346837 -0.339738 -0.330539 -0.321497 -0.314760 -0.305840 -0.299481 -0.297664 -0.270554 -0.263705 -0.239151 -0.226181 -0.218963 -0.216491 -0.196877 -0.181139 -0.029278 -0.018725 0.001279 0.048502 0.050799 0.065654 0.083381 0.095527 0.096933 0.100366 0.105975 0.111967 0.115139 0.119705 0.133278 0.148145 0.152189 0.155588 0.163040 0.168367 0.170378 0.173920 0.175982 0.179250 0.182792 0.189043 0.194414 0.195165 0.200428 0.206013 0.216646 0.227760 0.236089 0.246445 0.250047 0.253182 0.261087 0.271234 0.275477 0.276845 0.298657 0.299470 0.306254 0.310759 0.315341 0.321497 0.334395 0.339892 0.344483 0.360744 0.365365 0.372949 0.382584 0.394539 0.397635 0.402826 0.412487 0.425871 0.428928 0.439525 0.444414 0.447488 0.466452 0.474709 0.487583 0.503286 0.506290 0.517690 0.540080 0.550187 0.580511 0.595208 0.606066 0.618276 0.638860 0.650305 0.661478 0.679174 0.691805 0.740211 0.760469 0.766544 0.789803 0.796424 0.802685 0.813434 0.836023 0.847880 0.865397 0.869971 0.876926 0.897474 0.919169 0.928824 0.930677 0.950115 0.979755 0.986143 1.005090 1.020361 1.042425 1.054580 1.057480 1.069639 1.077633 1.081210 1.085001 1.093210 1.096427 1.108943 1.122667 1.155571 1.181259 1.195295 1.251746 1.272470 1.302839 1.338428 1.393730 1.438050 1.490239 1.511334 1.696822 1.718800 1.795463 22.307126 22.370001 22.495874 22.518416 22.531604 22.589269 22.600604 22.623319 22.643278 22.675139 22.738912 22.801797 31.454589 31.498717 41.521686 41.555679 41.567476 29.116418 29.116571 29.117448 22.046865 22.049440 15.959492 15.957181 15.960113 15.958374 15.959246 15.954919 15.954814 15.954496 15.954618 15.956190 15.956631 15.953931 2.391354 2.538698 2.512630 2.338777 1.667906 1.695166 1.578611 1.667809 1.591955 1.620040 1.604539 1.663075 1.536316 1.445555 1.656081 1.575055 1.454917 1.435722 1.711257 1.265733 1.217154 1.281800 1.155405 1.319995 1.294075 2.108144 1.276362 1.364795 1.329546 1.322941 1.596515 1.233084 1.322721 1.160085 1.175166 1.211079 1.547943 1.495798 2.010461 1.984822 1.554416 2.254166 1.959280 1.833088 1.775607 1.804159 1.695141 1.371753 1.629735 2.396705 2.249371 1.893804 1.323302 1.576992 1.274411 1.259908 1.499774 1.277961 1.196284 1.268344 1.214135 1.953961 1.308875 1.540386 1.397357 1.404702 1.077441 1.204110 1.175285 1.268306 1.524707 1.436810 1.514718 1.817931 1.292292 1.575384 1.676292 1.186791 1.368001 1.123960 1.389093 1.386020 1.654801 1.180717 1.411983 1.426232 1.462418 1.666203 1.614052 2.081620 1.806034 1.711146 1.600502 1.818047 1.446111 1.777238 1.867247 1.653521 1.778502 1.621817 2.133630 2.214308 1.827891 2.258441 1.922041 2.054698 1.793113 2.310287 2.079673 2.306853 2.166822 1.885213 2.120918 1.996504 2.707694 1.913006 2.146228 2.069003 2.161111 2.716615 2.542841 2.846891 2.444310 2.253998 1.980812 2.338513 2.578545 2.320250 2.459734 2.642170 2.513465 2.692227 2.622320 2.728741 2.743200 2.840324 2.970581 2.796993 2.993989 2.844366 2.787876 2.827366 2.994990 2.963743 2.931717 2.824384 2.700027 2.733469 2.620139 2.787345 2.546098 2.893011 2.579217 2.694957 2.659714 2.673613 2.580133 2.941243 3.047471 2.855214 2.628201 2.703034 2.715586 2.835263 2.895223 3.047118 3.658445 3.537574 3.021168 5.105310 5.280825 5.376418 57.408982 57.395495 57.405323 57.391732 57.411968 57.408330 57.402803 57.381920 57.386035 57.392783 57.398755 57.384688 80.093678 80.048980 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94506 0.90187 1.18990 1.10522 1.13360 0.39050 0.29265 0.31919 1.13238 0.85934 0.94791 0.89379 1.19498 1.04805 1.17739 0.39492 0.25315 0.40882 1.13252 0.85919 0.97417 0.85001 1.12398 1.23086 1.03021 0.40460 0.42359 0.24386 1.15933 0.83102 0.83256 0.77102 0.91477 0.92856 1.18853 0.15352 0.12008 0.40014 1.15909 0.83127 0.82023 0.70448 1.11933 0.98516 1.00263 0.36809 0.19120 0.21548 1.17439 0.81404 0.73042 0.63200 0.80270 0.89016 0.89060 0.05806 0.09123 0.14342 1.17437 0.81399 0.75291 0.39305 0.84433 0.85293 0.89719 0.00211 -0.02333 -0.21986 1.17425 0.81427 0.72599 0.69879 0.91463 0.86734 0.92595 0.22009 0.14583 0.23514 1.17439 0.81406 0.74976 0.55497 0.84917 0.85724 0.90749 0.15160 0.19208 0.17590 1.17438 0.81393 0.75079 0.58717 0.85942 0.84139 0.91159 0.15696 0.11329 0.16644 1.17434 0.81411 0.74818 0.54645 0.87129 0.85965 0.89741 0.18294 0.12750 0.13517 1.17431 0.81411 0.74515 0.53841 0.85718 0.87949 0.90078 0.13249 0.18729 0.14499 1.17448 0.81403 0.77629 0.32448 0.79798 0.78783 0.93932 0.08499 0.04464 -0.05984 1.17455 0.81435 0.80550 0.12026 0.78888 0.81977 0.84951 0.12265 0.07564 0.08117 1.17444 0.81425 0.75043 0.59510 0.93141 0.74593 0.89622 0.14315 0.06226 0.10396 1.17435 0.81432 0.74816 0.68587 0.96876 0.87336 0.79263 0.21254 0.16016 0.10806 1.17422 0.81436 0.72636 0.68089 0.90942 0.91007 0.89922 0.19441 0.19234 0.17394 0.51529 0.28777 0.50772 0.24852 0.50921 0.25452 0.51070 0.28488 0.50140 0.21412 0.51656 0.25499 0.50755 0.19411 0.51220 0.24177 0.51565 0.24158 0.48905 0.20584 0.51352 0.26168 0.51355 0.26059 0.51178 0.26754 0.51183 0.26697 0.51335 0.24488 0.50750 0.28290 0.50886 0.26154 0.50901 0.26387 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 O O O N N 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 -0.269669 -0.310743 -0.272977 -0.299533 -0.396957 -0.227013 0.512308 -0.722291 -0.426645 -0.375362 -0.357034 -0.374205 0.315801 0.347720 -0.217156 -0.538219 -0.675224 0.196941 0.243754 0.236271 0.204425 0.284484 0.228449 0.298334 0.246028 0.242770 0.305110 0.224799 0.225867 0.220679 0.221195 0.241766 0.209598 0.229608 0.227123 0.00000 4.05564026e-01 1.86054231e-01 -4.86483105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0308 0.4729 -1.2365 1.6779 -96.8504 -83.4179 -102.1819 2.4387 -8.3910 -8.7779 -2.7004 10.7322 -8.0318 2.4387 -8.3910 -8.7779 46.5449 -0.7021 -19.3964 15.4959 -35.9332 17.2948 -19.0149 0.4980 9.9810 13.8562 -4373.8377 -2103.6838 -579.6059 50.0280 -117.4286 115.1936 59.5075 -74.9485 81.5651 -957.2814 -814.2489 -467.7371 -58.4484 -52.9222 29.8801 0 -802.1964352 3.958E-9 7.771E-5 -2.0076444,7.9791097,-5.9714653,1.8130978,-6.2384973,-6.5261553 C01 [X(C12H18N2O3)] 0.405564 0.1860542 -0.4864831 @ -0.000063016 -0.000050954 -0.000001601 -0.000019291 0.000026647 0.000190296 -0.000061026 -0.000027944 0.000143996 0.000060895 0.000029910 0.000008742 -0.000002146 -0.000061908 0.000025118 -0.000270124 0.000010475 -0.000073822 0.000144465 0.000050500 0.000059482 0.000060330 0.000052826 -0.000024337 -0.000153509 -0.000126463 0.000055575 -0.000098666 -0.000127713 -0.000121913 0.000090617 0.000141954 -0.000094605 0.000106222 0.000054884 0.000018483 0.000105588 0.000040771 0.000101936 0.000101673 0.000064387 -0.000406734 -0.000003979 0.000001816 -0.000116651 -0.000118652 -0.000088364 -0.000071880 0.000006057 0.000034625 -0.000068912 0.000041424 -0.000018592 0.000081145 0.000006654 -0.000038037 -0.000021563 -0.000002771 0.000019575 0.000021514 -0.000026093 -0.000070848 -0.000011462 -0.000015245 -0.000068048 -0.000011375 0.000003051 0.000025981 -0.000014135 0.000011817 0.000042289 0.000053267 0.000016737 -0.000012859 0.000039639 -0.000029444 0.000039325 -0.000048819 0.000012737 -0.000008285 0.000074359 -0.000000315 -0.000003710 0.000001558 0.000012621 0.000028848 0.000032714 0.000039547 -0.000003224 0.000027370 0.000012619 0.000012166 0.000050600 0.000054461 0.000039499 0.000014468 0.000003300 0.000006506 -0.000003536 0.000002377 0.000002632 0.000049696 -0.000028918 -0.000018667 0.000041387 220.13999999999993 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000050415 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17281.inp" -scrdir="/scratch/" chk=000050415-Freq.chk nprocshared=8 mem=31GB #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 000050415 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 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| 0.000418 0.000093 0.130620 0.029161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.438293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.1718707045 206 480 206 64 64 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 35 35 35 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 0 220.13999999999993 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.150571 0.000000 6.469976 2.361100 0.000000 6.533409 3.594481 2.899098 0.000000 6.684691 2.254859 2.375153 1.403630 0.000000 5.771783 4.541304 4.005627 1.484817 2.452134 0.000000 4.245088 4.639137 3.976186 2.498515 3.065052 1.529456 0.000000 6.447919 5.927634 5.032646 2.438315 3.740431 1.549089 2.543637 0.000000 3.686594 5.492511 5.198484 3.761599 4.147916 2.551579 1.418902 3.379805 0.000000 3.767070 4.538640 3.324816 2.919830 3.368308 2.568307 1.413495 3.374161 2.435585 0.000000 2.385969 6.162620 5.793487 4.924013 5.189166 3.854184 2.461905 4.596140 1.407311 2.824494 0.000000 2.500558 5.320633 4.178788 4.313071 4.585676 3.868631 2.459998 4.597260 2.820609 1.413215 2.454434 0.000000 1.406416 6.087668 5.363337 5.145925 5.371535 4.369548 2.841738 5.097726 2.441162 2.446602 1.417302 1.416936 0.000000 6.596669 1.413039 1.251802 2.433150 1.388358 3.527440 3.692505 4.779980 4.798410 3.474466 5.558624 4.455484 5.414055 0.000000 7.543418 1.488105 2.769862 4.860900 3.628263 5.836449 5.720911 7.186605 6.550428 5.322274 6.990263 5.841669 6.668643 2.445824 0.000000 1.463802 7.529102 6.592672 7.181462 7.295627 6.645887 5.142802 7.289522 4.891113 4.299002 3.724220 2.886573 2.451146 6.958307 7.671733 0.000000 8.431635 2.417680 4.262694 6.012111 4.660693 6.893242 6.800340 8.323502 7.440417 6.567984 7.847146 7.014354 7.649261 3.725682 1.526031 8.624288 0.000000 6.195769 4.697811 4.699775 2.155163 2.712480 1.119729 2.154086 2.170453 2.642566 3.424900 4.037970 4.594852 4.836985 3.961091 6.097809 7.222421 6.950713 0.000000 6.371681 6.133389 4.816431 2.677881 4.048925 2.187806 2.816963 1.104001 3.838319 3.180500 4.854554 4.354842 5.066894 4.844309 7.251564 7.024370 8.519982 3.093192 0.000000 6.229529 6.725639 5.924852 3.406432 4.601173 2.188438 2.765122 1.102587 3.148366 3.738749 4.283591 4.743081 4.964780 5.647833 7.989209 7.195839 9.074211 2.512999 1.788383 0.000000 7.535446 6.241662 5.489210 2.714041 3.987705 2.210095 3.512509 1.107938 4.322607 4.364421 5.611418 5.649486 6.174289 5.146483 7.564835 8.382397 8.646343 2.512682 1.798732 1.789542 0.000000 7.494995 4.161087 3.466858 1.028235 2.028779 2.117489 3.392165 2.527853 4.613643 3.835746 5.839213 5.245220 6.101128 3.053315 5.424195 8.129022 6.543613 2.624860 2.750479 3.589754 2.382977 0.000000 4.550860 5.930085 5.921483 4.094520 4.476155 2.750260 2.182574 3.467608 1.098012 3.433026 2.165545 3.918566 3.432283 5.344668 7.112219 5.852671 7.872860 2.411617 4.180903 3.064919 4.234594 4.819925 0.000000 4.670009 4.225089 2.543308 2.578391 3.069861 2.767419 2.167624 3.460193 3.426185 1.095341 3.919398 2.178234 3.440366 2.977164 4.930463 4.960908 6.310841 3.765138 3.051207 4.084895 4.310521 3.380459 4.335607 0.000000 2.564494 7.000677 6.823489 5.893560 6.110346 4.739630 3.461366 5.417259 2.189757 3.918690 1.094395 3.437192 2.167560 6.519486 7.813830 4.024684 8.541249 4.745372 5.761788 4.949855 6.387811 6.785454 2.516048 5.013526 0.000000 2.792638 5.620783 4.220263 4.943118 5.154960 4.735156 3.442063 5.395135 3.914728 2.168275 3.453910 1.094366 2.193631 4.760718 5.890525 2.584489 7.123986 5.546246 4.981917 5.624703 6.420055 5.831097 5.012661 2.493961 4.349154 0.000000 7.052189 2.316809 3.243798 2.127123 1.027685 2.809607 3.480884 4.167344 4.293489 4.049363 5.383041 5.189134 5.766502 2.069853 3.803443 7.789606 4.527130 2.641797 4.691336 4.914149 4.309118 2.600180 4.408268 3.948188 6.184308 5.854033 0.000000 8.225336 2.118965 2.698922 5.058308 3.949166 6.221535 6.238081 7.436126 7.224776 5.735486 7.720857 6.334374 7.319000 2.694270 1.105393 8.246129 2.199115 6.592419 7.388190 8.329817 7.738963 5.470702 7.821219 5.147379 8.613789 6.275843 4.277523 0.000000 6.729022 2.118049 2.722532 5.049110 3.959911 5.868477 5.473613 7.213512 6.235930 4.877918 6.472799 5.160898 5.979647 2.702401 1.105339 6.734068 2.197713 6.230209 7.196148 7.943014 7.739279 5.749573 6.921418 4.556064 7.287367 5.090283 4.263005 1.789580 0.000000 2.133747 7.837746 6.584637 7.129875 7.416149 6.625384 5.190203 7.069943 5.120158 4.218777 4.093640 2.869543 2.773302 7.093111 8.008227 1.107663 9.099852 7.330865 6.655664 6.988085 8.163169 8.010011 6.124013 4.754907 4.525033 2.379705 8.022094 8.461863 7.093620 0.000000 2.133323 6.860900 5.993433 6.983797 6.920112 6.652386 5.194067 7.461014 5.118848 4.223349 4.092097 2.872680 2.775748 6.400451 6.837555 1.107600 7.758571 7.240014 7.193934 7.517694 8.518282 7.950065 6.118907 4.747451 4.518749 2.373473 7.421841 7.402877 5.844785 1.808463 0.000000 2.048376 8.473427 7.644187 8.238988 8.323986 7.644301 6.124975 8.272275 5.717194 5.366965 4.434183 3.960253 3.329721 7.984267 8.556937 1.100236 9.415127 8.159065 8.035408 8.099575 9.371590 9.194491 6.599227 6.058059 4.494409 3.678305 8.767539 9.168199 7.587763 1.805115 1.805133 0.000000 8.930204 3.390368 4.900895 6.954059 5.643983 7.858607 7.671591 9.270128 8.308910 7.298066 8.597014 7.611565 8.268123 4.582435 2.166380 8.969932 1.105405 7.979815 9.392394 10.027378 9.627873 7.489542 8.807373 7.004081 9.278625 7.586080 5.591576 2.547296 2.545120 9.455671 8.023590 9.704289 0.000000 7.981079 2.671545 4.693136 6.125373 4.765913 6.793935 6.585437 8.295624 7.026673 6.473033 7.358674 6.822773 7.263384 4.010789 2.178827 8.283539 1.103622 6.733049 8.588301 8.940287 8.675335 6.753993 7.394661 6.401399 7.945339 7.030631 4.484699 3.113427 2.545949 8.869329 7.455778 9.011136 1.791202 0.000000 9.279852 2.673986 4.681843 6.135548 4.759344 7.103750 7.235963 8.492668 7.919822 7.144233 8.479665 7.751067 8.402900 4.007619 2.179712 9.555620 1.103694 7.071953 8.752704 9.288398 8.677722 6.520764 8.245308 6.837610 9.179374 7.933754 4.500542 2.548509 3.113095 9.999817 8.732988 10.379076 1.791402 1.790377 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,8,16,15,9,10,11,12,6,7,13,14,4,5,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:35OOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s7;s9;s10;s1s11s12;s2s3s5;s2;s1;s15;s6;s8;s8;s8;s4;s9;s10;s11;s12;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5187682 0.2692451 0.2009717 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= 9591 NPrTT= 48616 LenC2= 8509 LenP2D= 27269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.851773075491 -801.788652271441 0.063120804050 -802.067856536088 -0.279204264647 -802.014562412576 0.053294123512 -802.153176720176 -0.138614307600 -802.195684131067 -0.042507410891 -802.196133224224 -0.000449093157 -802.196431605103 -0.000298380879 -802.196448563558 -0.000016958455 -802.196373590169 0.000074973389 -802.196373288411 0.000000301758 -802.196374116729 -0.000000828318 -802.196374183644 -0.000000066914 -802.196374229878 -0.000000046234 -802.196374234203 -0.000000004325 -802.196374234294 -0.000000000090 -802.196374234334 -0.000000000040 -802.196374234353 -0.000000000018 -802.196374234 18 7.983235523166e+02 -4.277569605881e+03 1.474877808625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 4160749568 MDV= 3933297232 LenX= 3933297232 LenY= 3933254355 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748254. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.15D+02 6.83D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 7.74D+01 3.51D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.74D-01 5.27D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.05D-04 1.21D-03. 65 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.11D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 8.51D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 3.61D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.371 -14.627 175.327 5.485 11.714 131.356 239.176 -45.375 282.801 23.755 38.882 269.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.800S 2017-05-16T18:01:25.000+02:00 -18.78856 -18.78436 -18.73674 -14.04735 -14.02564 -10.03472 -9.95485 -9.94846 -9.94461 -9.94335 -9.89944 -9.89908 -9.89578 -9.89501 -9.89282 -9.89050 -9.89027 -0.99716 -0.95926 -0.91912 -0.90541 -0.77980 -0.75817 -0.70116 -0.68090 -0.66985 -0.65618 -0.62325 -0.57434 -0.56341 -0.54477 -0.52804 -0.51554 -0.49970 -0.46968 -0.46486 -0.44706 -0.42769 -0.42126 -0.40556 -0.40351 -0.39024 -0.38272 -0.37395 -0.36988 -0.36067 -0.35838 -0.35305 -0.34683 -0.33973 -0.33054 -0.32150 -0.31476 -0.30584 -0.29948 -0.29766 -0.27055 -0.26371 -0.23915 -0.22618 -0.21896 -0.21649 -0.19688 -0.18114 -0.02928 -0.01872 0.00127 0.04850 0.05080 0.06566 0.08338 0.09553 0.09693 0.10037 0.10598 0.11197 0.11514 0.11971 0.13328 0.14814 0.15219 0.15559 0.16304 0.16837 0.17038 0.17391 0.17599 0.17926 0.18280 0.18905 0.19442 0.19516 0.20043 0.20602 0.21664 0.22775 0.23609 0.24644 0.25003 0.25318 0.26106 0.27124 0.27548 0.27685 0.29867 0.29947 0.30626 0.31077 0.31534 0.32149 0.33439 0.33986 0.34449 0.36075 0.36537 0.37294 0.38258 0.39454 0.39763 0.40284 0.41249 0.42587 0.42895 0.43955 0.44443 0.44748 0.46645 0.47472 0.48760 0.50328 0.50630 0.51770 0.54010 0.55021 0.58051 0.59522 0.60606 0.61830 0.63888 0.65032 0.66153 0.67922 0.69180 0.74021 0.76048 0.76654 0.78979 0.79644 0.80268 0.81342 0.83603 0.84788 0.86539 0.86997 0.87692 0.89748 0.91917 0.92882 0.93068 0.95012 0.97976 0.98615 1.00509 1.02036 1.04242 1.05458 1.05749 1.06964 1.07764 1.08121 1.08500 1.09321 1.09644 1.10895 1.12266 1.15559 1.18126 1.19529 1.25174 1.27247 1.30285 1.33843 1.39374 1.43800 1.49024 1.51135 1.69680 1.71879 1.79548 22.30713 22.36999 22.49588 22.51842 22.53161 22.58927 22.60061 22.62333 22.64328 22.67514 22.73892 22.80180 31.45459 31.49871 41.52168 41.55568 41.56748 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 O O O N N 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 -0.269711 -0.310746 -0.272921 -0.299526 -0.396906 -0.226889 0.512092 -0.722253 -0.426696 -0.375237 -0.357111 -0.374082 0.315947 0.347601 -0.217127 -0.538234 -0.675151 0.196883 0.243757 0.236257 0.204417 0.284477 0.228429 0.298305 0.246061 0.242705 0.305108 0.224786 0.225866 0.220673 0.221185 0.241773 0.209576 0.229590 0.227103 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 16 17 O O O N N C C C C C C C C C C C C -0.269711 -0.310746 -0.272921 -0.015049 -0.091798 -0.030007 0.512092 -0.037822 -0.198267 -0.076932 -0.111049 -0.131377 0.315947 0.347601 0.233525 0.145397 -0.008882 0.00000 -3.84647009e-01 2.50368210e-01 4.74259532e-01 1.58370706e+02 -1.46271986e+01 1.75326609e+02 5.48522916e+00 1.17139679e+01 1.31355772e+02 -7.8539 -2.0825 -0.0008 -0.0006 -0.0004 6.3113 16.3644 34.9466 39.5286 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 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 16.2137 34.8369 39.4562 62.1913 74.5082 85.0467 105.2779 124.7630 138.1154 170.6535 196.6305 217.0253 237.6288 249.4841 252.4490 266.0339 313.3075 322.4216 361.8872 380.0347 416.8999 430.9200 473.6797 501.9873 534.7181 559.2746 599.4420 628.3247 643.2582 689.9101 708.9150 723.6942 736.6889 790.8158 801.2128 825.0842 834.0521 856.0840 927.1180 950.3443 954.2102 975.7369 988.2693 992.6577 1005.3980 1039.8516 1087.6520 1105.9895 1108.9224 1112.4347 1131.1750 1139.8346 1142.0676 1156.1984 1176.1981 1221.5229 1230.3500 1234.3529 1249.5342 1291.5299 1299.3116 1323.5540 1357.9478 1384.2184 1390.5136 1398.1188 1418.1618 1435.6993 1444.9114 1462.6322 1465.6855 1470.2813 1473.0631 1475.9547 1477.6020 1490.4557 1502.4108 1513.9732 1587.2926 1623.6168 1687.2356 2855.5701 2957.5155 2976.6594 2993.7583 3005.5524 3044.5920 3062.7177 3074.2490 3091.1893 3104.2031 3105.7777 3110.2025 3120.1872 3143.6535 3160.7842 3164.0348 3435.3307 3441.3019 3.5408 3.1393 3.1343 3.6383 3.4981 5.5992 3.4593 3.9212 3.9103 3.6990 2.6663 2.2325 1.1291 1.5321 1.1858 3.1312 4.1594 4.8426 3.8761 3.9627 3.0104 4.0267 1.8582 3.1684 2.9838 2.9680 1.5393 6.4938 2.8711 5.5974 4.7298 3.5967 3.6187 4.7388 1.0953 1.2521 1.6228 3.3384 1.7014 1.5507 3.6355 1.3855 5.2628 2.4932 2.3150 2.7738 2.6048 1.6241 2.1480 1.2636 2.2404 1.6065 3.0014 1.3421 1.2949 1.9864 2.8883 3.0669 1.1316 1.4914 1.2931 1.5703 1.3255 1.2114 3.7782 1.2720 3.0113 1.1725 1.2277 1.0409 1.0502 1.0744 1.0840 1.0762 1.0542 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