Gaussian 09 GINC-KIMIK2031 CBGUSER 000201717 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 1 1 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26072.inp" -scrdir="/scratch/" chk=000201717.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 000201717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 9 4 5 8 10 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 22 23 24 1.1924 1.5365 1.5365 1.519 1.5087 1.5364 1.5364 1.5269 1.12 1.5395 1.1141 1.114 1.5395 1.114 1.1141 1.1116 1.1116 1.1116 1.1116 1.5461 1.1156 1.1156 1.108 1.1075 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 1 1 3 2 2 2 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 8 10 8 10 10 7 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 3 8 8 22 23 24 23 24 24 108.9236 108.7551 110.1114 108.7552 110.1113 110.1473 110.1033 107.5297 110.6778 107.5274 110.6778 110.2242 110.1446 109.4372 109.2212 110.8146 110.7623 106.3768 110.1448 109.2208 109.4371 110.7622 110.8143 106.3774 110.4603 109.9528 110.5559 110.4263 110.6541 104.652 110.46 110.5555 109.9531 110.6549 110.4264 104.6516 109.9107 111.4834 111.4833 109.4197 109.4189 105.0011 127.3924 121.7925 110.8151 111.9332 111.8867 111.9331 107.0104 106.7325 107.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 1 3 1 3 1 3 -59.8127 178.1261 62.0427 58.5706 -63.4905 -179.574 179.3481 57.2869 -58.7965 59.8191 -62.0362 -178.1201 -58.5642 179.5806 63.4967 -179.3416 58.8031 -57.2808 -59.2429 179.2516 62.2617 59.2466 -62.259 -179.2489 -179.9982 58.4962 -58.4937 -60.0452 60.0629 -179.8291 179.8308 -60.0611 60.0469 59.8927 -179.9991 -59.8911 56.9914 -65.1315 179.8103 -59.8763 178.0007 62.9426 179.6787 57.5558 -57.5023 -56.985 -179.8045 65.138 59.8841 -62.9354 -177.9929 -179.6724 57.5081 -57.5494 -120.7402 59.2709 120.7205 -59.2684 -0.0091 -179.9981 1.4471 123.2912 -121.3145 122.6894 -115.4665 -0.0722 -119.4896 2.3545 117.7488 -1.4581 121.3033 -123.3024 119.4783 -117.7603 -2.366 -122.7002 0.0612 115.4555 -179.9928 -0.0031 -57.2611 122.7286 57.2762 -122.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3855 LenP2D= 14154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.54D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00254 0.00327 0.00502 0.00694 0.01892 0.02071 0.03198 0.03373 0.03491 0.04124 0.04343 0.04621 0.04801 0.05009 0.05079 0.05281 0.05294 0.05705 0.05778 0.05781 0.07438 0.07514 0.07718 0.07790 0.07889 0.07931 0.07974 0.08547 0.08675 0.09128 0.09316 0.09978 0.11731 0.12383 0.15399 0.16000 0.16035 0.17725 0.18622 0.21287 0.24794 0.25005 0.26226 0.26884 0.27115 0.28559 0.28783 0.29682 0.30813 0.31487 0.32011 0.32032 0.32162 0.32175 0.32182 0.32267 0.32412 0.32431 0.32433 0.32467 0.32816 0.32818 0.32856 0.33218 0.93268 RFO step: Lambda=-2.12373546D-06. 1 2 3 0.00104992 0.00000107 0.00000000 0.00000107 0.00000050 0.00000050 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 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 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 D77 D78 D79 D80 D81 D82 D83 D84 2.35440 2.92581 2.92584 2.90062 2.87829 2.94237 2.94235 2.87910 2.07948 2.94165 2.08357 2.08313 2.94165 2.08313 2.08356 2.08419 2.08301 2.08302 2.08419 2.92600 2.08656 2.08656 2.08039 2.08061 2.08039 1.89565 1.89720 1.92283 1.89727 1.92283 1.92742 1.90627 1.87923 1.93806 1.87911 1.93808 1.92120 1.92637 1.85754 1.85344 1.96313 1.96450 1.89256 1.92639 1.85341 1.85756 1.96450 1.96313 1.89255 1.92470 1.89861 1.92241 1.92129 1.92368 1.87231 1.92468 1.92239 1.89862 1.92369 1.92130 1.87232 1.91525 1.90086 1.90084 1.92597 1.92599 1.89446 2.21965 2.11034 1.95319 1.90607 1.90605 1.90607 1.91474 1.91606 1.91475 -1.04374 3.10447 1.09034 1.01779 -1.11719 -3.13132 3.13193 0.99695 -1.01718 1.04385 -1.09022 -3.10434 -1.01764 3.13148 1.11736 -3.13182 1.01730 -0.99683 -1.03036 -3.14036 1.07964 1.03014 -1.07985 3.14015 3.14150 1.03151 -1.03168 -1.04828 1.04557 3.13943 -3.13941 -1.04556 1.04830 1.04771 3.14156 -1.04777 1.00735 -1.10129 3.13437 -1.02838 -3.13701 1.09865 -3.13273 1.04182 -1.00570 -1.00724 -3.13425 1.10141 1.02856 -1.09845 3.13721 3.13284 1.00584 -1.04169 -2.11422 1.02656 2.11558 -1.02683 0.00071 3.14149 0.01686 2.11187 -2.10941 2.08850 -2.09967 -0.03777 -2.05050 0.04451 2.10641 -0.01702 2.10923 -2.11204 2.05032 -2.10662 -0.04470 -2.08870 0.03754 2.09946 3.14098 0.00014 -1.04745 2.09490 1.04623 -2.09461 -0.00011 0.00001 0.00001 0.00010 -0.00026 0.00023 0.00024 -0.00038 -0.00002 -0.00026 0.00006 0.00001 -0.00027 0.00001 0.00006 0.00004 0.00010 0.00010 0.00004 -0.00038 0.00005 0.00005 0.00007 0.00004 0.00007 0.00009 0.00000 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00012 0.00004 -0.00008 -0.00002 -0.00003 -0.00002 0.00004 0.00012 -0.00002 -0.00008 -0.00003 -0.00006 0.00005 0.00008 0.00003 -0.00004 -0.00006 -0.00006 0.00008 0.00005 -0.00004 0.00003 -0.00006 -0.00007 0.00001 0.00002 0.00006 0.00005 -0.00007 -0.00014 0.00004 0.00011 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00006 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00005 -0.00009 -0.00002 0.00006 0.00002 0.00009 0.00000 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00008 0.00004 0.00008 0.00001 -0.00007 -0.00003 -0.00011 0.00004 0.00008 0.00000 0.00007 0.00011 0.00003 -0.00004 0.00000 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00177 0.00014 0.00013 0.00023 0.00012 0.00023 0.00116 -0.00006 -0.00020 -0.00026 -0.00022 -0.00040 -0.00096 0.00046 -0.00016 0.00089 -0.00025 0.00007 -0.00022 0.00096 0.00070 -0.00045 -0.00041 -0.00045 -0.00032 0.00077 0.00091 -0.00034 -0.00046 -0.00042 -0.00038 0.00012 0.00093 0.00025 -0.00020 -0.00071 -0.00028 0.00095 0.00010 -0.00020 0.00016 -0.00075 -0.00053 -0.00009 -0.00005 0.00078 0.00063 -0.00076 -0.00075 0.00013 0.00061 -0.00005 -0.00017 -0.00005 0.00012 0.00002 0.00012 0.00124 0.00131 0.00105 0.00154 0.00162 0.00136 0.00089 0.00097 0.00070 -0.00081 -0.00069 -0.00099 -0.00124 -0.00112 -0.00142 -0.00045 -0.00033 -0.00063 0.00019 -0.00038 0.00061 0.00140 0.00083 0.00182 0.00072 0.00014 0.00114 0.00048 0.00050 0.00052 -0.00070 -0.00068 -0.00066 0.00003 0.00004 0.00006 0.00230 0.00215 0.00241 0.00150 0.00135 0.00161 0.00122 0.00107 0.00133 -0.00188 -0.00208 -0.00178 -0.00136 -0.00156 -0.00126 -0.00085 -0.00105 -0.00076 -0.00348 0.00070 -0.00306 0.00111 -0.00335 0.00082 -0.00235 -0.00228 -0.00312 -0.00158 -0.00151 -0.00235 -0.00282 -0.00275 -0.00359 0.00153 0.00241 0.00147 0.00206 0.00294 0.00201 0.00089 0.00178 0.00084 0.00269 -0.00119 0.00273 -0.00115 0.00269 -0.00119 2.35461 2.92594 2.92587 2.90113 2.87782 2.94326 2.94332 2.87749 2.07951 2.94106 2.08374 2.08317 2.94102 2.08317 2.08374 2.08431 2.08328 2.08328 2.08431 2.92423 2.08670 2.08669 2.08062 2.08073 2.08062 1.89681 1.89714 1.92263 1.89700 1.92261 1.92702 1.90531 1.87968 1.93789 1.88000 1.93783 1.92128 1.92615 1.85850 1.85414 1.96269 1.96409 1.89211 1.92607 1.85418 1.85847 1.96416 1.96266 1.89213 1.92431 1.89873 1.92333 1.92154 1.92349 1.87160 1.92440 1.92335 1.89873 1.92349 1.92147 1.87157 1.91472 1.90077 1.90079 1.92675 1.92662 1.89370 2.21890 2.11047 1.95381 1.90602 1.90587 1.90602 1.91486 1.91608 1.91487 -1.04250 3.10578 1.09139 1.01933 -1.11557 -3.12997 3.13282 0.99792 -1.01647 1.04304 -1.09091 -3.10533 -1.01888 3.13036 1.11594 -3.13227 1.01697 -0.99745 -1.03017 -3.14074 1.08026 1.03154 -1.07903 -3.14122 -3.14096 1.03165 -1.03054 -1.04780 1.04607 3.13995 -3.14011 -1.04624 1.04764 1.04773 -3.14159 -1.04771 1.00964 -1.09914 3.13678 -1.02688 -3.13566 1.10026 -3.13150 1.04290 -1.00436 -1.00912 -3.13632 1.09963 1.02720 -1.10000 3.13595 3.13199 1.00479 -1.04245 -2.11769 1.02726 2.11251 -1.02572 -0.00265 -3.14088 0.01451 2.10958 -2.11254 2.08693 -2.10118 -0.04012 -2.05332 0.04175 2.10282 -0.01549 2.11164 -2.11057 2.05238 -2.10368 -0.04270 -2.08780 0.03932 2.10030 -3.13952 -0.00106 -1.04472 2.09375 1.04892 -2.09580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000077 0.005221 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.936797e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 9 4 5 8 10 6 7 9 11 6 12 13 7 14 15 16 17 18 19 9 20 21 22 23 24 1.2459 1.5483 1.5483 1.5349 1.5231 1.557 1.557 1.5236 1.1004 1.5567 1.1026 1.1023 1.5567 1.1023 1.1026 1.1029 1.1023 1.1023 1.1029 1.5484 1.1042 1.1042 1.1009 1.101 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 1 1 3 2 2 2 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 8 10 8 10 10 7 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 3 8 8 22 23 24 23 24 24 108.6127 108.7018 110.17 108.7053 110.1699 110.4332 109.2211 107.6719 111.0426 107.6649 111.0436 110.0769 110.373 106.429 106.1941 112.4792 112.5575 108.4354 110.374 106.1926 106.4302 112.5573 112.479 108.4353 110.2771 108.7822 110.1457 110.0819 110.2189 107.2756 110.2759 110.145 108.7831 110.219 110.0826 107.2759 109.7359 108.9112 108.9099 110.3502 110.3513 108.5447 127.1766 120.9136 111.9097 109.2098 109.2083 109.2097 109.7065 109.782 109.7071 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 D77 D78 D79 D80 D81 D82 D83 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 8 8 8 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 7 7 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 20 20 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 8 1 8 1 8 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 1 3 1 3 1 -59.8019 177.8729 62.4717 58.3148 -64.0104 -179.4115 179.4464 57.1212 -58.28 59.808 -62.465 -177.8658 -58.3065 179.4205 64.0197 -179.4402 58.2868 -57.114 -59.0353 -179.9291 61.859 59.0228 -61.871 -180.0828 -180.0052 59.101 -59.1109 -60.0622 59.9067 179.8761 -179.8752 -59.9063 60.0631 60.0292 -180.002 -60.0325 57.7168 -63.0992 179.5864 -58.9217 -179.7376 62.948 -179.492 59.692 -57.6224 -57.7107 -179.5792 63.1059 58.9322 -62.9364 179.7488 179.4987 57.6302 -59.6847 -121.1357 58.8178 121.2136 -58.8329 0.0405 -180.006 0.9658 121.001 -120.8606 119.6624 -120.3023 -2.1639 -117.4853 2.55 120.6884 -0.9749 120.8498 -121.0109 117.4747 -120.7006 -2.5613 -119.6736 2.1512 120.2904 -180.0354 0.0078 -60.0145 120.0287 59.9446 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634032 0.000000 2.442242 2.605968 0.000000 4.026517 1.536517 2.526697 0.000000 4.026473 1.536513 2.526699 2.500612 0.000000 3.439096 2.521935 1.536419 1.539480 2.944169 0.000000 3.438950 2.521932 1.536430 2.944237 1.539478 2.518718 0.000000 2.398855 1.518994 2.529753 2.483762 2.483761 2.918598 2.918531 0.000000 1.192365 2.509427 1.526937 2.918220 2.918261 2.470903 2.470875 1.546066 0.000000 4.861515 1.508712 4.114673 2.496254 2.496248 3.856884 3.856879 2.482389 3.849316 0.000000 2.640248 3.725956 1.120027 3.507477 3.507479 2.197803 2.197812 3.507081 2.183671 5.234668 0.000000 4.287179 2.177442 3.299786 1.114052 3.472055 2.197723 3.965149 2.750027 3.342182 2.718011 4.208163 0.000000 5.073900 2.174594 3.277416 1.113986 2.748274 2.197007 3.344409 3.452699 3.930282 2.726839 4.187833 1.783790 0.000000 5.073832 2.174588 3.277342 2.748212 1.113988 3.344212 2.197006 3.452697 3.930276 2.726882 4.187750 3.754680 2.524132 0.000000 4.287201 2.177437 3.299858 3.472053 1.114051 3.965128 2.197717 2.750078 3.342326 2.717954 4.208242 4.324561 3.754696 1.783797 0.000000 4.383185 3.294015 2.182172 2.190927 3.375521 1.111606 2.806758 3.943332 3.449125 4.534710 2.521287 2.915507 2.322726 3.471377 4.461391 0.000000 3.427569 3.282924 2.189871 2.193817 3.961424 1.111585 3.492064 3.333043 2.742375 4.521775 2.530235 2.327439 2.930571 4.423815 4.922735 1.759658 0.000000 3.427260 3.282854 2.189876 3.961442 2.193826 3.492059 1.111586 3.332856 2.742272 4.521693 2.530275 4.922677 4.423986 2.930645 2.327446 3.817163 4.350973 0.000000 4.383041 3.294084 2.182182 3.375715 2.190923 2.806818 1.111602 3.943312 3.449102 4.534786 2.521258 4.461559 3.471744 2.322728 2.915434 2.637213 3.817187 1.759650 0.000000 2.731075 2.189346 3.289016 3.475514 2.766327 3.945028 3.332269 1.115631 2.186760 2.745191 4.187512 3.771424 4.331296 3.780471 2.562912 4.916792 4.414428 3.432688 4.416570 0.000000 2.731149 2.189346 3.289047 2.766348 3.475512 3.332410 3.944992 1.115633 2.186751 2.745169 4.187547 2.562875 3.780456 4.331292 3.771449 4.416692 3.432980 4.414255 4.916826 1.770193 0.000000 5.083392 2.180045 4.644787 2.768409 3.480048 4.189546 4.693717 2.757042 4.188371 1.107973 5.741530 2.520455 3.099330 3.754290 3.747328 4.953036 4.614622 5.388011 5.405804 3.107379 2.551043 0.000000 5.773447 2.179089 4.640495 2.767637 2.767618 4.195649 4.195667 3.463730 4.681434 1.107479 5.739722 3.081916 2.529406 2.529436 3.081808 4.635581 4.951564 4.951532 4.635695 3.773502 3.773493 1.781026 0.000000 5.083353 2.180045 4.644786 3.480053 2.768417 4.693721 4.189513 2.757029 4.188381 1.107974 5.741529 3.747366 3.754269 3.099427 2.520408 5.405712 5.388107 4.614502 4.953056 2.551051 3.107326 1.778222 1.781026 0.000000 1.9693811 1.2852703 1.1460882 -10.12341 -10.11511 -10.07446 -10.06991 -10.06990 -1.15095 -1.11434 -0.92805 -0.88253 -0.87245 -0.83102 -0.75775 -0.75759 -0.71741 -0.65726 -0.65247 -0.64506 -0.61292 -0.56948 -0.56936 -0.55638 -0.55148 -0.55093 -0.54387 -0.53743 -0.52492 -0.51872 -0.51234 -0.47140 -0.47073 -0.45951 -0.45016 -0.35851 -0.21417 -0.15161 -0.10741 -0.10116 -0.09981 -0.08970 -0.06937 -0.05037 -0.04730 -0.04248 -0.04180 -0.03394 -0.02392 -0.00801 0.00563 0.00684 0.01277 0.02428 0.03656 0.04915 0.05755 0.06733 0.07234 0.08662 0.09140 0.09931 0.12129 0.13132 0.13801 0.14279 0.14616 0.16260 0.17405 0.18400 0.18532 0.21739 0.21885 0.24616 0.25537 0.27085 0.27274 0.30832 0.30918 0.32117 0.33444 0.37747 0.38351 0.39242 0.45462 0.46717 0.50136 0.58044 0.60383 0.61496 0.65573 0.73267 0.73655 0.74868 0.77634 0.79521 0.80003 0.82681 0.82811 0.83041 0.87101 0.89438 0.91950 0.93435 0.96088 0.97023 1.02010 1.02663 1.05185 1.06148 1.06960 1.17276 1.24290 1.28741 1.52295 1.56178 22.23445 22.36668 22.39530 22.39676 22.42747 22.45721 22.48735 22.51550 31.28721 41.38567 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 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2.195124 3.358938 1.102906 2.782455 3.949174 3.445007 4.550935 2.527087 2.954820 2.358732 3.441325 4.434713 0.000000 3.478351 3.293981 2.195817 2.196414 3.972344 1.102284 3.503462 3.345860 2.750965 4.546254 2.534694 2.359548 2.958538 4.404038 4.909370 1.775806 0.000000 3.478936 3.293935 2.195800 3.972381 2.196419 3.503459 1.102285 3.345781 2.750714 4.546189 2.534739 4.909319 4.404231 2.958603 2.359545 3.788326 4.356262 0.000000 4.431930 3.294148 2.178669 3.359154 2.195134 2.782523 1.102905 3.949226 3.444927 4.551038 2.527060 4.434898 3.441712 2.358745 2.954762 2.570554 3.788350 1.775810 0.000000 2.779487 2.161899 3.284605 3.466126 2.739759 3.950597 3.325116 1.104158 2.192190 2.734133 4.167123 3.720493 4.271925 3.724250 2.493261 4.890758 4.416350 3.419697 4.394533 0.000000 2.779085 2.161883 3.284505 2.739561 3.466168 3.324974 3.950561 1.104159 2.192205 2.734194 4.167006 2.492918 3.724059 4.271917 3.720691 4.394374 3.419641 4.416243 4.890754 1.792715 0.000000 5.101388 2.152978 4.638832 2.745442 3.473800 4.180543 4.695707 2.741894 4.168738 1.100894 5.714403 2.445967 3.042727 3.695838 3.694054 4.932066 4.590218 5.377328 5.381098 3.079452 2.500912 0.000000 5.810342 2.153045 4.638592 2.744171 2.744174 4.185779 4.185823 3.464573 4.669550 1.101011 5.720159 3.028447 2.450766 2.450806 3.028368 4.601659 4.930961 4.930950 4.601801 3.739456 3.739475 1.800454 0.000000 5.101590 2.152976 4.638818 3.473788 2.745453 4.695679 4.180524 2.741919 4.168697 1.100894 5.714395 3.694062 3.695818 3.042814 2.445938 5.380973 5.377401 4.590103 4.932106 2.500875 3.079605 1.801194 1.800461 0.000000 1.9452205 1.2636988 1.1232170 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3916 NPrTT= 19558 LenC2= 3849 LenP2D= 14125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.41D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.183100571278 -442.242583056884 -0.059482485607 -442.318515962886 -0.075932906002 -441.881187791571 0.437328171315 -442.333263680797 -0.452075889226 -442.377944666671 -0.044680985874 -442.378758821700 -0.000814155029 -442.378823420089 -0.000064598389 -442.378827714801 -0.000004294712 -442.378813482162 0.000014232639 -442.378813626346 -0.000000144184 -442.378813851933 -0.000000225587 -442.378814119649 -0.000000267715 -442.378814134988 -0.000000015339 -442.378814135368 -0.000000000380 -442.378814135420 -0.000000000052 -442.378814135418 0.000000000002 -442.378814135 17 4.403496805724e+02 -2.197878134288e+03 7.238624676387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54682847e+00 3.85663549e-01 -9.68628915e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.072551939 -0.044076046 0.000053284 -0.012091580 -0.004172470 0.000002002 0.020482580 0.006479497 0.000006329 -0.008292676 0.007103172 0.015807161 -0.008283145 0.007085491 -0.015821965 0.006945708 0.011524417 0.013400997 0.006960912 0.011498467 -0.013406921 0.006696994 -0.018384449 0.000019132 -0.065415479 0.044243280 -0.000064380 -0.020831168 -0.010621495 -0.000001448 -0.009721647 -0.006536808 0.000000296 -0.000679521 -0.001553328 -0.009517271 0.002343345 -0.007674676 -0.005610132 0.002340283 -0.007668158 0.005620010 -0.000687135 -0.001539994 0.009517120 -0.000195712 -0.004570535 -0.003202384 -0.002237402 -0.001190072 -0.004762530 -0.002241981 -0.001184544 0.004762498 -0.000198846 -0.004562734 0.003209184 -0.003154683 0.007671135 0.002243886 -0.003154223 0.007667063 -0.002255970 0.006153085 0.004014056 -0.000600176 0.006558116 0.002433582 0.000001156 0.006152235 0.004015149 0.000600121 0.072551939 0.015545101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.387819338416 -442.387825983874 -0.000006645459 -442.387803120405 0.000022863469 -442.387852654473 -0.000049534068 -442.387853934460 -0.000001279988 -442.387853963805 -0.000000029344 -442.387853968050 -0.000000004245 -442.387853968073 -0.000000000024 -442.387853968084 -0.000000000010 -442.387853968 9 4.401613445508e+02 -2.189850897893e+03 7.199797610728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.917914 -14.301049 -10.153157 -10.126039 -10.126030 -10.125520 -10.117019 -10.079487 -10.073499 -10.073486 -1.121049 -1.104169 -0.924688 -0.880200 -0.872301 -0.832194 -0.759793 -0.755729 -0.720517 -0.654509 -0.649742 -0.642514 -0.613335 -0.572008 -0.571314 -0.555538 -0.553898 -0.549567 -0.541810 -0.540270 -0.524544 -0.517345 -0.513864 -0.474536 -0.467030 -0.463544 -0.451344 -0.358457 -0.226159 -0.158456 -0.107735 -0.103893 -0.100372 -0.092530 -0.070877 -0.053069 -0.050516 -0.045299 -0.039575 -0.034228 -0.019554 -0.004091 0.001944 0.007732 0.019349 0.021174 0.033641 0.044763 0.051158 0.065176 0.068001 0.084333 0.092969 0.100837 0.118542 0.129704 0.137417 0.140622 0.142124 0.153236 0.169604 0.174047 0.182759 0.208891 0.209703 0.236958 0.253313 0.268112 0.274228 0.298379 0.302407 0.312353 0.328644 0.361395 0.375055 0.375764 0.413234 0.458277 0.498000 0.580577 0.591358 0.597611 0.648700 0.723438 0.737700 0.745970 0.776780 0.797883 0.807573 0.828070 0.830007 0.831396 0.877087 0.892252 0.921368 0.953092 0.975133 0.981738 1.025985 1.037914 1.054081 1.059776 1.094993 1.169925 1.241856 1.279011 1.513815 1.551795 22.230776 22.358815 22.395765 22.401184 22.425974 22.454968 22.482230 22.504490 31.289985 41.381444 29.116321 22.049367 15.955184 15.956982 15.958146 15.955058 15.955832 15.956231 15.956663 15.957421 2.426493 1.985818 1.426648 1.430736 1.519056 1.529152 1.409247 1.472106 1.587897 1.197094 1.144105 1.129217 1.520618 1.098701 1.208692 1.077684 1.368214 1.311314 1.257201 1.391058 1.267775 1.934863 1.283478 1.424331 1.530218 1.441772 1.555986 2.333992 2.085143 1.647046 1.697310 1.874620 1.750140 1.540650 1.108957 1.236804 1.212634 1.477577 1.217148 1.165458 1.373280 1.272543 1.555312 1.234338 1.507073 1.603390 1.555169 1.497271 1.638131 1.445621 1.701825 1.304577 1.523892 1.536488 1.801670 1.482165 1.693664 1.396434 1.477369 1.844135 1.058961 1.881372 1.614016 1.579582 2.138393 2.096559 1.700051 1.291387 1.804214 1.266875 2.246549 1.950351 2.133004 2.502658 1.920019 1.906538 2.603498 1.661654 2.394532 2.263549 2.385722 2.153450 2.908118 2.724864 2.898730 2.411275 2.950631 3.022133 3.102882 2.911780 2.762068 3.076864 2.736748 2.831373 3.090521 2.583710 2.647170 2.603233 2.665764 2.766856 2.711541 2.679496 2.804925 3.067143 3.112090 2.830753 4.333643 4.955029 57.408883 57.395779 57.404148 57.410744 57.393789 57.395261 57.389968 57.379669 80.068397 105.843532 4.401613445508D+02 PT443S Wed Nov 8 18:27:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C H H H H H H H H H H H H H H -0.065505 -0.084172 -0.250988 -0.387277 -0.387265 -0.480755 -0.480769 -0.450767 0.121122 -0.577546 0.320729 0.295497 0.287218 0.287221 0.295492 0.277375 0.281215 0.281217 0.277387 0.306833 0.306819 0.276078 0.274764 0.276077 1.00000 -10.12552 -10.11702 -10.07949 -10.07350 -10.07349 -1.12105 -1.10417 -0.92469 -0.88020 -0.87230 -0.83219 -0.75979 -0.75573 -0.72052 -0.65451 -0.64974 -0.64251 -0.61333 -0.57201 -0.57131 -0.55554 -0.55390 -0.54957 -0.54181 -0.54027 -0.52454 -0.51734 -0.51386 -0.47454 -0.46703 -0.46354 -0.45134 -0.35846 -0.22616 -0.15846 -0.10773 -0.10389 -0.10037 -0.09253 -0.07088 -0.05307 -0.05052 -0.04530 -0.03957 -0.03423 -0.01955 -0.00409 0.00194 0.00773 0.01935 0.02117 0.03364 0.04476 0.05116 0.06518 0.06800 0.08433 0.09297 0.10084 0.11854 0.12970 0.13742 0.14062 0.14212 0.15324 0.16960 0.17405 0.18276 0.20889 0.20970 0.23696 0.25331 0.26811 0.27423 0.29838 0.30241 0.31235 0.32864 0.36140 0.37505 0.37576 0.41323 0.45828 0.49800 0.58058 0.59136 0.59761 0.64870 0.72344 0.73770 0.74597 0.77678 0.79788 0.80757 0.82807 0.83001 0.83140 0.87709 0.89225 0.92137 0.95309 0.97513 0.98174 1.02598 1.03791 1.05408 1.05978 1.09499 1.16993 1.24186 1.27901 1.51382 1.55179 22.23078 22.35882 22.39576 22.40118 22.42597 22.45497 22.48223 22.50449 31.28998 41.38144 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 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 -18.91791 -14.30105 -10.15316 -10.12604 -10.12603 -10.12552 -10.11702 -10.07949 -10.07350 -10.07349 -1.12105 -1.10417 -0.92469 -0.88020 -0.87230 -0.83219 -0.75979 -0.75573 -0.72052 -0.65451 -0.64974 -0.64251 -0.61333 -0.57201 -0.57131 -0.55554 -0.55390 -0.54957 -0.54181 -0.54027 -0.52454 -0.51734 -0.51386 -0.47454 -0.46703 -0.46354 -0.45134 -0.35846 -0.22616 -0.15846 -0.10773 -0.10389 -0.10037 -0.09253 -0.07088 -0.05307 -0.05052 -0.04530 -0.03957 -0.03423 -0.01955 -0.00409 0.00194 0.00773 0.01935 0.02117 0.03364 0.04476 0.05116 0.06518 0.06800 0.08433 0.09297 0.10084 0.11854 0.12970 0.13742 0.14062 0.14212 0.15324 0.16960 0.17405 0.18276 0.20889 0.20970 0.23696 0.25331 0.26811 0.27423 0.29838 0.30241 0.31235 0.32864 0.36140 0.37505 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13260 0.85903 0.98781 0.86270 1.14042 1.27975 0.93023 0.24658 0.35259 0.31504 1.15948 0.83078 0.83036 0.77463 0.99032 0.99224 0.99993 0.17127 0.17867 0.18393 1.17428 0.81404 0.72354 0.61376 0.93136 0.86742 0.84047 0.19782 0.07688 0.01090 1.17440 0.81408 0.73789 0.63436 0.94340 0.87827 0.78179 0.14360 0.18058 0.09572 1.17440 0.81408 0.73789 0.63437 0.94338 0.87860 0.78147 0.14360 0.18085 0.09542 1.17425 0.81424 0.72133 0.65682 0.83782 0.92874 0.90666 0.07962 0.20740 0.13660 1.17425 0.81424 0.72132 0.65682 0.83786 0.92881 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0.000076114 -0.000131218 0.000019431 0.000041557 0.000068971 -0.000035058 0.000064599 0.000163063 -0.000036707 0.000065374 -0.000163644 0.000015243 0.000041344 -0.000073545 -0.000066496 -0.000111823 0.000018044 -0.000057131 -0.000107887 -0.000020100 -0.000011394 -0.000046270 0.000054676 -0.000015914 0.000045339 0.000000467 -0.000011789 -0.000045917 -0.000054407 126.0917 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000201717 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 1 1 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12199.inp" -scrdir="/scratch/" chk=000201717-Freq.chk nprocshared=4 mem=3GB #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 000201717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000840 0.000178 0.011145 0.003383 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.282321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.3219551202 128 296 128 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693946 0.000000 2.483453 2.635391 0.000000 4.090674 1.548274 2.554897 0.000000 4.091050 1.548287 2.554871 2.514867 0.000000 3.502407 2.549194 1.557037 1.556653 2.967721 0.000000 3.502780 2.549222 1.557027 2.967813 1.556654 2.538692 0.000000 2.435539 1.534943 2.545426 2.505439 2.505504 2.946709 2.946723 0.000000 1.245897 2.521632 1.523555 2.932503 2.932444 2.487135 2.487016 1.548370 0.000000 4.929832 1.523126 4.158516 2.518597 2.518605 3.896960 3.896979 2.511646 3.876509 0.000000 2.654485 3.735649 1.100415 3.520559 3.520549 2.205833 2.205838 3.499588 2.164067 5.258758 0.000000 4.322455 2.139732 3.314120 1.102576 3.451875 2.225153 3.968953 2.723584 3.331058 2.685245 4.216234 0.000000 5.122600 2.136424 3.299694 1.102344 2.712882 2.225951 3.340383 3.438756 3.924088 2.691076 4.208996 1.788730 0.000000 5.122852 2.136413 3.299593 2.712801 1.102343 3.340159 2.225949 3.438790 3.923999 2.691117 4.208901 3.687050 2.443210 0.000000 4.323174 2.139757 3.314169 3.451879 1.102575 3.968918 2.225151 2.723761 3.331075 2.685212 4.216310 4.254612 3.687083 1.788726 0.000000 4.431649 3.294048 2.178667 2.195124 3.358938 1.102906 2.782455 3.949174 3.445008 4.550936 2.527088 2.954819 2.358731 3.441325 4.434713 0.000000 3.478352 3.293981 2.195817 2.196414 3.972344 1.102284 3.503462 3.345860 2.750966 4.546254 2.534694 2.359547 2.958538 4.404038 4.909370 1.775806 0.000000 3.478935 3.293936 2.195800 3.972381 2.196419 3.503459 1.102285 3.345781 2.750714 4.546189 2.534738 4.909319 4.404231 2.958604 2.359545 3.788326 4.356262 0.000000 4.431930 3.294148 2.178669 3.359155 2.195134 2.782524 1.102906 3.949225 3.444927 4.551039 2.527060 4.434898 3.441713 2.358745 2.954761 2.570555 3.788350 1.775810 0.000000 2.779488 2.161899 3.284605 3.466127 2.739759 3.950598 3.325116 1.104158 2.192190 2.734133 4.167124 3.720493 4.271925 3.724250 2.493262 4.890758 4.416350 3.419697 4.394533 0.000000 2.779085 2.161882 3.284505 2.739561 3.466168 3.324973 3.950560 1.104159 2.192204 2.734194 4.167006 2.492918 3.724059 4.271917 3.720691 4.394374 3.419641 4.416243 4.890754 1.792716 0.000000 5.101389 2.152977 4.638833 2.745442 3.473800 4.180542 4.695707 2.741894 4.168739 1.100894 5.714404 2.445968 3.042726 3.695838 3.694054 4.932066 4.590217 5.377328 5.381098 3.079452 2.500912 0.000000 5.810342 2.153045 4.638592 2.744171 2.744174 4.185778 4.185823 3.464572 4.669550 1.101010 5.720159 3.028448 2.450767 2.450806 3.028368 4.601659 4.930961 4.930950 4.601801 3.739456 3.739475 1.800454 0.000000 5.101590 2.152975 4.638818 3.473788 2.745454 4.695679 4.180524 2.741919 4.168697 1.100894 5.714395 3.694063 3.695818 3.042814 2.445939 5.380973 5.377400 4.590104 4.932106 2.500875 3.079604 1.801193 1.800460 0.000000 C8H14NO(1+) 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 0 126.0917 AuxInfo=1/0/N:10,6,7,4,5,8,3,9,2,1/E:(2,3)(4,5)/CRV:8.3,9.4,10.1/rA:24O1N4CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3s8;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9452208 1.2636987 1.1232171 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= 3916 NPrTT= 19558 LenC2= 3849 LenP2D= 14125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.41D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.188925693265 -442.241572159094 -0.052646465829 -442.305317790510 -0.063745631415 -441.906962552024 0.398355238486 -442.355143802493 -0.448181250470 -442.385136922752 -0.029993120259 -442.387876420412 -0.002739497659 -442.388023423921 -0.000147003509 -442.388026189925 -0.000002766004 -442.387913803661 0.000112386264 -442.387913715520 0.000000088141 -442.387913911774 -0.000000196254 -442.387914322064 -0.000000410290 -442.387914327894 -0.000000005830 -442.387914328171 -0.000000000277 -442.387914328198 -0.000000000027 -442.387914328194 0.000000000004 -442.387914328 17 4.401610628451e+02 -2.189850752670e+03 7.199798203770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35191269. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 9.29D+01 3.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 3.01D+01 1.61D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 4.27D-02 2.62D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.96D-05 6.83D-04. 32 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.54D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.39D-13 4.73D-08. 1 vectors produced by pass 6 Test12= 4.56D-15 1.33D-09 XBig12= 1.16D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.755 -1.254 83.006 -0.002 0.000 75.774 151.608 -14.163 139.522 -0.008 0.002 122.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770S Wed Nov 8 18:31:03 2017 -18.91790 -14.30105 -10.15315 -10.12605 -10.12604 -10.12552 -10.11702 -10.07950 -10.07351 -10.07349 -1.12104 -1.10417 -0.92470 -0.88021 -0.87229 -0.83219 -0.75979 -0.75573 -0.72051 -0.65452 -0.64974 -0.64252 -0.61333 -0.57201 -0.57131 -0.55553 -0.55390 -0.54956 -0.54181 -0.54027 -0.52454 -0.51734 -0.51387 -0.47454 -0.46703 -0.46354 -0.45134 -0.35845 -0.22616 -0.15846 -0.10773 -0.10390 -0.10036 -0.09253 -0.07087 -0.05306 -0.05053 -0.04530 -0.03958 -0.03423 -0.01958 -0.00410 0.00195 0.00774 0.01936 0.02117 0.03365 0.04476 0.05116 0.06518 0.06800 0.08435 0.09297 0.10084 0.11854 0.12970 0.13741 0.14062 0.14213 0.15324 0.16960 0.17404 0.18271 0.20889 0.20970 0.23696 0.25332 0.26811 0.27423 0.29840 0.30237 0.31234 0.32865 0.36140 0.37507 0.37576 0.41318 0.45828 0.49790 0.58058 0.59137 0.59762 0.64869 0.72345 0.73770 0.74598 0.77678 0.79790 0.80755 0.82810 0.83000 0.83134 0.87708 0.89226 0.92136 0.95309 0.97514 0.98173 1.02599 1.03793 1.05409 1.05977 1.09499 1.16994 1.24186 1.27901 1.51383 1.55180 22.23077 22.35882 22.39577 22.40118 22.42598 22.45496 22.48222 22.50448 31.28999 41.38145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C H H H H H H H H H H H H H H -0.106786 -0.111636 -0.250661 -0.384112 -0.384081 -0.463452 -0.463477 -0.429639 0.133524 -0.540578 0.325092 0.293434 0.282670 0.282658 0.293433 0.273359 0.280558 0.280541 0.273371 0.304214 0.304247 0.269847 0.267627 0.269848 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.106786 -0.111636 0.074431 0.191992 0.192010 0.090465 0.090435 0.178822 0.133524 0.266744 1.00000 2.42904031e+00 -6.09270615e-01 5.66326264e-05 9.17550343e+01 -1.25385166e+00 8.30063954e+01 -1.58530942e-03 -1.40579190e-04 7.57739882e+01 -26.1774 -6.1484 -0.0006 0.0003 0.0007 19.1774 29.0972 135.6578 220.8425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2797 135.6380 220.8086 242.1063 276.5001 276.9080 372.1944 388.8482 443.4813 482.3402 496.8360 501.7376 593.5549 638.7492 754.4383 808.5192 826.3284 869.3691 873.6651 887.4996 922.2156 927.7884 940.6925 1030.0914 1033.1997 1058.6471 1085.5019 1091.6927 1116.4128 1133.9486 1166.2499 1191.7352 1228.3979 1236.6710 1242.7635 1282.2148 1283.4545 1302.4533 1321.7953 1329.2966 1345.9082 1359.3680 1361.9264 1422.7306 1440.3797 1461.9412 1472.5918 1475.7559 1481.7364 1486.2198 1498.1726 1679.0771 3022.4551 3024.1460 3030.2262 3030.4265 3038.0276 3039.3005 3088.7802 3090.5648 3096.2573 3098.1920 3111.0497 3115.3431 3141.8668 3142.1722 2.2491 2.9971 1.0246 1.8121 3.0463 2.3830 2.8374 2.2417 4.8991 3.5218 5.2527 4.5285 2.5554 4.9781 2.9228 1.3363 1.8529 2.2525 2.4359 4.1194 2.1785 2.5419 1.9318 2.0060 3.0486 3.0956 2.5650 2.5103 1.4815 1.3035 1.0492 2.0289 1.3217 1.2413 1.3848 1.3445 1.3102 1.4262 1.4482 1.2951 1.4557 1.3515 1.3356 1.0807 1.1619 1.0624 1.0548 1.0731 1.0768 1.0687 1.0846 11.1722 1.0365 1.0551 1.0596 1.0587 1.0613 1.0618 1.1066 1.1064 1.0889 1.1066 1.1077 1.1082 1.1051 1.1054 0.0000 0.0325 0.0294 0.0626 0.1372 0.1077 0.2316 0.1997 0.5677 0.4827 0.7639 0.6717 0.5304 1.1967 0.9802 0.5147 0.7454 1.0031 1.0954 1.9117 1.0916 1.2891 1.0072 1.2541 1.9174 2.0441 1.7807 1.7627 1.0880 0.9875 0.8408 1.6977 1.1751 1.1185 1.2601 1.3024 1.2716 1.4254 1.4907 1.3483 1.5537 1.4714 1.4596 1.2888 1.4203 1.3378 1.3477 1.3769 1.3929 1.3908 1.4343 18.5579 5.5786 5.6851 5.7327 5.7285 5.7714 5.7789 6.2202 6.2264 6.1507 6.2585 6.3169 6.3368 6.4274 6.4300 2.4184 2.6934 0.0000 0.4545 1.5347 0.1329 1.5425 0.0817 10.2221 1.9615 0.0933 0.0149 0.9373 0.6121 6.8740 8.1401 11.3018 4.9073 2.3964 20.5239 6.6371 4.6428 2.7366 1.4912 7.7183 52.7476 1.1216 0.1140 4.7207 0.6610 0.1451 17.1426 0.2755 0.6417 5.3312 1.2420 5.2461 3.8514 2.1365 0.2415 1.1982 13.8674 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