Gaussian 09 GINC-KIMIK2023 CBGUSER 000206828 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5717.inp" -scrdir="/scratch/" chk=000206828.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 000206828 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 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 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 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 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 3 4 9 5 7 12 6 8 5 15 16 17 18 7 11 19 20 10 13 10 21 22 14 23 24 25 26 14 27 28 1.4077 1.4731 1.4085 1.4958 1.4961 1.4941 1.4166 1.4437 1.5393 1.1201 1.1124 1.1119 1.1108 1.5103 1.3919 1.1191 1.1174 1.4355 1.4075 1.3835 1.0753 1.0702 1.4167 1.0891 1.0995 1.103 1.1021 1.381 1.0864 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 7 1 1 6 1 1 1 5 5 15 2 2 2 4 4 17 3 3 7 2 2 2 6 6 19 3 3 10 1 1 10 8 8 9 6 6 14 2 2 2 24 24 25 8 8 14 11 11 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 9 9 7 12 12 6 8 8 5 15 16 15 16 16 4 17 18 17 18 18 7 11 11 6 19 20 19 20 20 10 13 13 10 21 21 9 22 22 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28 127.0999 109.0001 123.2591 111.9371 111.1063 109.7953 132.8195 106.348 120.8098 111.4063 109.1155 109.1691 109.4043 110.1389 107.5188 106.6592 113.4912 111.1387 110.6045 108.7011 106.2077 126.8506 116.7192 116.3647 115.6454 106.3642 112.3005 108.0148 107.6823 106.3675 107.7841 120.3333 131.8826 109.3775 121.6339 128.9861 107.4789 125.3264 127.1947 122.6191 119.815 117.5654 115.1531 108.9184 108.9627 108.3491 108.6001 106.5158 118.4009 119.7892 121.8098 121.0916 118.5168 120.3913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 3 3 3 9 9 9 3 3 4 4 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 1 1 8 8 1 1 6 6 1 1 1 15 15 15 16 16 16 3 3 3 11 11 11 3 3 7 7 3 3 13 13 3 3 10 10 1 1 21 21 6 6 23 23 8 8 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 6 8 6 8 5 15 16 5 15 16 10 21 10 21 4 17 18 4 17 18 6 19 20 6 19 20 24 25 26 24 25 26 7 11 7 11 10 13 10 13 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 14 23 14 23 9 22 9 22 14 27 14 27 8 22 8 22 13 28 13 28 11 28 11 28 -9.9901 171.7924 179.0265 0.8091 38.9935 -81.9066 160.8501 -151.2138 87.8861 -29.3572 -1.1246 179.3974 -172.5275 7.9945 97.6506 -24.3944 -144.0212 -139.201 98.754 -20.8727 -64.3454 175.7528 59.7847 171.768 51.8662 -64.1019 -62.8819 175.2085 59.39 61.4881 -60.4215 -176.24 -2.9601 -179.8938 175.0483 -1.8854 -0.223 179.8193 -178.7007 1.3416 -78.5922 45.257 161.4937 42.1387 165.9879 -77.7754 160.1148 -76.0361 40.2006 22.7057 141.7032 -103.7967 -160.3511 -41.3537 73.1464 1.133 -179.1491 -176.1288 3.5892 -0.4505 179.5159 179.5004 -0.5332 0.063 179.9081 -179.8828 -0.0378 0.9606 -179.0049 -179.6112 0.4233 0.2347 -179.9854 -179.4892 0.2907 -0.8387 179.3855 179.3196 -0.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6016 LenP2D= 20844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.00D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00377 0.00461 0.00987 0.01330 0.01452 0.01540 0.01801 0.01846 0.02004 0.02036 0.02058 0.02100 0.02117 0.02192 0.02403 0.03307 0.04286 0.04369 0.04907 0.05307 0.06062 0.06521 0.06795 0.07279 0.08393 0.09228 0.09310 0.09673 0.10887 0.12669 0.15204 0.15512 0.15884 0.15995 0.15998 0.15999 0.16015 0.16036 0.16107 0.16322 0.18903 0.22135 0.22460 0.22726 0.23583 0.24433 0.24640 0.27474 0.29205 0.31162 0.31635 0.31745 0.31968 0.32071 0.32427 0.32495 0.32643 0.33312 0.33486 0.33565 0.33662 0.34204 0.34921 0.35024 0.35125 0.35375 0.36689 0.36777 0.37756 0.39778 0.41663 0.41821 0.43084 0.44310 0.46580 0.47254 0.49201 RFO step: Lambda=-2.03941942D-07. 1 2 3 0.00212719 0.00000266 0.00000000 0.00000226 0.00000172 0.00000172 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 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 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 2.66370 2.78256 2.65670 2.80245 2.80479 2.79852 2.68606 2.73453 2.90177 2.09450 2.09168 2.11385 2.08954 2.87935 2.67314 2.08830 2.12695 2.73247 2.68067 2.62675 2.05929 2.05725 2.68982 2.07403 2.11545 2.08704 2.08654 2.65579 2.07028 2.07054 2.22461 1.89258 2.13344 1.96731 1.96282 1.93378 2.28847 1.86821 2.12622 2.00136 1.91388 1.87220 1.87545 1.90575 1.89297 1.96364 1.95465 1.88715 1.92041 1.86093 1.87196 2.19537 2.02677 2.05560 2.04610 1.87686 1.91452 1.88187 1.88206 1.85315 1.87460 2.09520 2.31339 1.92315 2.09424 2.26579 1.86613 2.21305 2.20398 2.14341 2.06674 2.07291 1.98491 1.91044 1.91425 1.88346 1.88711 1.88069 2.06765 2.10302 2.11250 2.10629 2.07955 2.09733 -0.28873 2.87880 3.12269 0.00703 0.73172 -1.37961 2.85124 -2.71348 1.45838 -0.59395 -0.01335 3.12515 -2.90211 0.23639 1.52591 -0.64805 -2.70681 -2.55589 1.55334 -0.50542 -1.18862 2.97265 0.96460 2.87766 0.75574 -1.25231 -1.13739 3.03790 0.97798 1.08199 -1.02591 -3.08583 -0.12841 3.12815 2.98400 -0.04263 0.00141 -3.14094 -3.11719 0.02365 -1.24593 0.94674 2.97131 0.88639 3.07907 -1.17955 2.93618 -1.15433 0.87024 0.61567 2.73499 -1.55399 -2.64258 -0.52327 1.47093 0.02909 -3.12990 -3.00714 0.11705 -0.00935 3.12640 3.13314 -0.01430 0.01129 -3.13600 -3.13128 0.00461 0.01399 -3.12180 -3.12413 0.02327 0.00441 3.13785 -3.11972 0.01371 -0.02494 3.12489 3.12239 -0.01097 0.00004 0.00001 -0.00001 0.00000 -0.00014 -0.00003 -0.00008 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00002 0.00004 0.00003 -0.00006 -0.00001 0.00000 -0.00002 -0.00008 0.00000 0.00004 0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00006 0.00003 -0.00005 -0.00007 -0.00009 -0.00006 -0.00002 -0.00007 -0.00007 -0.00001 0.00000 0.00007 -0.00001 0.00002 0.00010 -0.00003 0.00002 0.00003 0.00000 -0.00005 0.00004 0.00008 -0.00002 -0.00001 0.00008 0.00000 -0.00001 -0.00030 -0.00002 0.00015 0.00022 -0.00031 -0.00025 -0.00014 0.00005 0.00008 0.00002 0.00003 -0.00014 -0.00017 0.00012 0.00016 -0.00020 -0.00004 -0.00041 0.00037 0.00005 0.00023 0.00016 -0.00008 -0.00010 0.00019 -0.00002 0.00006 -0.00015 -0.00014 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00011 0.00009 -0.00003 0.00008 -0.00006 0.00004 -0.00012 0.00007 -0.00007 -0.00006 0.00006 -0.00007 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-0.00377 -0.00387 0.00094 0.00084 0.00092 0.00149 0.00139 0.00147 0.00011 0.00029 -0.00012 -0.00013 0.00005 -0.00036 -0.00046 -0.00001 -0.00081 -0.00036 0.00051 -0.00005 0.00079 0.00023 -0.00106 -0.00049 -0.00021 -0.00101 -0.00044 -0.00017 -0.00095 -0.00038 -0.00010 0.00126 0.00136 0.00119 0.00080 0.00090 0.00073 0.00025 0.00015 0.00064 0.00054 -0.00040 -0.00043 0.00026 0.00024 0.00003 0.00008 -0.00070 -0.00065 0.00015 0.00017 0.00021 0.00023 -0.00001 -0.00013 0.00009 -0.00003 -0.00013 -0.00001 -0.00019 -0.00007 2.66370 2.78260 2.65671 2.80277 2.80459 2.79854 2.68577 2.73432 2.90170 2.09452 2.09158 2.11386 2.08951 2.87928 2.67330 2.08832 2.12707 2.73263 2.68056 2.62675 2.05931 2.05722 2.68966 2.07406 2.11561 2.08706 2.08646 2.65596 2.07026 2.07052 2.22385 1.89252 2.13379 1.96772 1.96267 1.93296 2.28803 1.86835 2.12652 2.00162 1.91395 1.87199 1.87516 1.90573 1.89316 1.96372 1.95482 1.88663 1.92079 1.86052 1.87222 2.19560 2.02660 2.05550 2.04663 1.87673 1.91445 1.88175 1.88178 1.85317 1.87451 2.09512 2.31355 1.92313 2.09411 2.26594 1.86615 2.21324 2.20378 2.14337 2.06657 2.07312 1.98473 1.91070 1.91436 1.88326 1.88696 1.88085 2.06755 2.10317 2.11245 2.10636 2.07957 2.09723 -0.29131 2.87652 3.12196 0.00660 0.73540 -1.37578 2.85492 -2.71197 1.46004 -0.59245 -0.01318 3.12527 -2.90000 0.23845 1.52374 -0.65091 -2.70977 -2.55897 1.54957 -0.50929 -1.18768 2.97349 0.96552 2.87915 0.75713 -1.25084 -1.13728 3.03819 0.97785 1.08186 -1.02586 -3.08620 -0.12887 3.12813 2.98319 -0.04299 0.00192 -3.14099 -3.11640 0.02387 -1.24699 0.94625 2.97110 0.88538 3.07862 -1.17972 2.93524 -1.15470 0.87014 0.61694 2.73635 -1.55280 -2.64178 -0.52237 1.47166 0.02933 -3.12975 -3.00650 0.11759 -0.00975 3.12598 3.13340 -0.01406 0.01132 -3.13592 -3.13198 0.00396 0.01413 -3.12164 -3.12392 0.02350 0.00440 3.13772 -3.11963 0.01369 -0.02508 3.12488 3.12220 -0.01103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000023 0.008598 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.716412e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 3 4 9 5 7 12 6 8 5 15 16 17 18 7 11 19 20 10 13 10 21 22 14 23 24 25 26 14 27 28 1.4096 1.4725 1.4059 1.483 1.4842 1.4809 1.4214 1.4471 1.5356 1.1084 1.1069 1.1186 1.1057 1.5237 1.4146 1.1051 1.1255 1.446 1.4186 1.39 1.0897 1.0886 1.4234 1.0975 1.1194 1.1044 1.1041 1.4054 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0 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 3 3 4 5 5 7 1 1 6 1 1 1 5 5 15 2 2 2 4 4 17 3 3 7 2 2 2 6 6 19 3 3 10 1 1 10 8 8 9 6 6 14 2 2 2 24 24 25 8 8 14 11 11 13 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 9 9 7 12 12 6 8 8 5 15 16 15 16 16 4 17 18 17 18 18 7 11 11 6 19 20 19 20 20 10 13 13 10 21 21 9 22 22 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28 127.4607 108.437 122.2373 112.7184 112.4611 110.7975 131.1199 107.0404 121.8234 114.6697 109.6574 107.2692 107.4555 109.1912 108.4591 112.5084 111.9934 108.1255 110.0314 106.6237 107.2553 125.7857 116.1252 117.7773 117.2331 107.536 109.6938 107.8233 107.8338 106.1776 107.4066 120.046 132.5474 110.1884 119.9911 129.8203 106.9216 126.7986 126.2789 122.8083 118.4153 118.7691 113.7267 109.46 109.6784 107.9144 108.1235 107.7555 118.4675 120.4941 121.0376 120.6813 119.1492 120.1679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 3 3 3 9 9 9 3 3 4 4 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 1 1 8 8 1 1 6 6 1 1 1 15 15 15 16 16 16 3 3 3 11 11 11 3 3 7 7 3 3 13 13 3 3 10 10 1 1 21 21 6 6 23 23 8 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 6 8 6 8 5 15 16 5 15 16 10 21 10 21 4 17 18 4 17 18 6 19 20 6 19 20 24 25 26 24 25 26 7 11 7 11 10 13 10 13 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 14 23 14 23 9 22 9 22 14 27 14 27 8 22 8 22 13 28 13 28 11 28 11 -16.5428 164.9432 178.9168 0.4027 41.9245 -79.0457 163.3642 -155.4708 83.5591 -34.0311 -0.7651 179.058 -166.2788 13.5442 87.4281 -37.1304 -155.0886 -146.4417 88.9998 -28.9584 -68.1028 170.3202 55.2675 164.8779 43.3008 -71.7518 -65.1675 174.0586 56.0338 61.9934 -58.7805 -176.8052 -7.3571 179.2296 170.9708 -2.4425 0.0809 -179.9626 -178.6017 1.3548 -71.3867 54.2444 170.2434 50.7864 176.4175 -67.5835 168.2309 -66.138 49.861 35.2755 156.7032 -89.0373 -151.4089 -29.9812 84.2784 1.6665 -179.3303 -172.2965 6.7067 -0.5354 179.1297 179.5156 -0.8192 0.647 -179.6798 -179.4093 0.2639 0.8013 -178.8661 -178.9992 1.3334 0.2528 179.7856 -178.747 0.7857 -1.429 179.043 178.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071835 0.000000 1.407683 3.054183 0.000000 1.473132 2.434568 2.579425 0.000000 2.488975 1.495782 3.021794 1.539346 0.000000 2.588275 2.544701 1.416614 3.267646 3.078920 0.000000 3.284427 1.496136 2.618058 3.297865 2.479494 1.510335 0.000000 2.282506 4.491083 1.443684 3.718316 4.391481 2.487170 3.919049 0.000000 1.408491 4.470766 2.292693 2.535708 3.779070 3.691112 4.627805 2.273312 0.000000 2.278416 5.166176 2.326126 3.683352 4.725796 3.670732 4.939141 1.435507 1.383547 0.000000 3.764949 3.774777 2.391107 4.628624 4.441370 1.391927 2.466930 2.782191 4.615018 4.193470 0.000000 4.522340 1.494128 4.528774 3.654615 2.465634 3.830449 2.446414 5.961149 5.909590 6.657231 4.873943 0.000000 3.617752 5.295329 2.473358 4.992369 5.451431 2.880204 4.383200 1.407452 3.659651 2.596012 2.436153 6.677055 0.000000 4.170813 4.991736 2.793578 5.339870 5.455077 2.463839 3.803336 2.395204 4.612054 3.788261 1.416711 6.206852 1.380984 0.000000 2.122568 2.530075 3.045807 1.120055 2.183976 3.618465 3.576997 4.143293 3.039687 4.125758 4.926394 3.615628 5.358040 5.659322 0.000000 2.117442 3.389188 3.437425 1.112351 2.187690 4.277098 4.314928 4.370829 2.674030 4.004218 5.617605 4.424856 5.726227 6.227579 1.800535 0.000000 2.654634 2.190769 3.001592 2.193279 1.111867 3.031500 2.574448 4.257936 3.842646 4.644726 4.280324 3.090472 5.236959 5.231688 3.104088 2.646133 0.000000 3.412473 2.160902 4.111950 2.167912 1.110763 4.162242 3.369695 5.454791 4.573966 5.658195 5.508768 2.498773 6.552900 6.559754 2.625711 2.389681 1.777493 0.000000 4.199356 2.105766 3.410820 4.191231 3.415781 2.139842 1.119095 4.584934 5.507757 5.714606 2.611288 2.575962 4.820529 4.004538 4.238346 5.250861 3.642131 4.181800 0.000000 3.854348 2.180774 3.206294 3.870343 2.774057 2.134223 1.117401 4.411350 5.153728 5.435982 2.830061 2.767995 4.784709 4.133153 4.369551 4.747088 2.458429 3.541260 1.790453 0.000000 2.174584 5.067210 3.309881 2.802223 4.178242 4.672550 5.455153 3.326906 1.075291 2.223149 5.668459 6.417872 4.690358 5.684237 3.244499 2.517869 4.308928 4.765457 6.360253 5.962803 0.000000 3.316066 6.235171 3.358406 4.671506 5.766469 4.648368 5.973795 2.232159 2.202182 1.070166 4.995237 7.726481 2.999046 4.339374 5.077048 4.867645 5.649287 6.667570 6.718018 6.442274 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0.51991 0.22484 0.52122 0.21821 0.52066 0.25424 0.51637 0.28259 0.51390 0.25640 0.51502 0.25605 0.52013 0.23631 0.52082 0.25699 -2.8590 -0.9204 -0.8810 3.1300 -73.4572 -73.2845 -88.5136 0.5944 2.0106 -0.0691 4.9612 5.1339 -10.0951 0.5944 2.0106 -0.0691 20.6485 -9.4008 3.1817 3.8167 -1.4622 -0.0546 -0.3449 -0.9345 3.8379 -1.5469 -2070.3217 -1126.4704 -148.4176 9.5967 -4.9539 15.2445 6.3477 -0.5597 1.0718 -545.1021 -425.9338 -252.3855 6.6720 -4.8379 0.2665 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 0 172.1418 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143871 0.000000 1.409569 3.129236 0.000000 1.472468 2.510121 2.584533 0.000000 2.532499 1.482993 3.114623 1.535553 0.000000 2.577305 2.567948 1.421401 3.257340 3.148037 0.000000 3.247378 1.484234 2.622003 3.271608 2.470296 1.523688 0.000000 2.297020 4.566323 1.447050 3.721809 4.496829 2.506688 3.936942 0.000000 1.405864 4.538920 2.284029 2.520537 3.818237 3.682303 4.592848 2.278806 0.000000 2.292901 5.249307 2.331656 3.680303 4.810911 3.688671 4.942241 1.445959 1.390015 0.000000 3.777044 3.794785 2.406681 4.635699 4.540532 1.414567 2.516263 2.808115 4.628488 4.227198 0.000000 4.589383 1.480914 4.585662 3.751375 2.463840 3.834439 2.440685 6.016651 5.975694 6.728773 4.862485 0.000000 3.638773 5.358539 2.482300 5.001206 5.571334 2.907034 4.420473 1.418552 3.678975 2.622420 2.458174 6.712984 0.000000 4.197138 5.031580 2.813060 5.354311 5.574679 2.491783 3.851150 2.426507 4.641771 3.833373 1.423393 6.211842 1.405384 0.000000 2.120058 2.663856 3.033439 1.108363 2.146495 3.609911 3.620562 4.099897 2.993382 4.069823 4.913398 3.789224 5.314710 5.631418 0.000000 2.088298 3.443912 3.420860 1.106868 2.168065 4.248976 4.254041 4.358230 2.637329 3.982377 5.612782 4.517806 5.723708 6.233280 1.797362 0.000000 2.769318 2.166342 3.246922 2.187675 1.118602 3.262315 2.610011 4.543729 3.962732 4.872523 4.574822 2.998127 5.567046 5.568801 3.083542 2.553133 0.000000 3.433797 2.107654 4.176982 2.133559 1.105737 4.211006 3.368885 5.533846 4.591217 5.717707 5.589278 2.487160 6.649262 6.658142 2.481441 2.386812 1.791011 0.000000 4.231663 2.100608 3.452168 4.234148 3.396348 2.138596 1.105081 4.636253 5.547072 5.775822 2.597787 2.528515 4.862323 4.016586 4.396670 5.255682 3.617888 4.146538 0.000000 3.663476 2.143761 3.118280 3.713548 2.697739 2.153810 1.125536 4.350267 4.956066 5.311785 2.972533 2.798181 4.803776 4.235207 4.308885 4.523786 2.364099 3.547233 1.783571 0.000000 2.166924 5.119239 3.308383 2.764468 4.171584 4.663883 5.405131 3.350103 1.089729 2.249372 5.689654 6.474125 4.730407 5.730098 3.181734 2.449373 4.339510 4.733878 6.394755 5.730095 0.000000 3.342751 6.336214 3.388105 4.673830 5.864223 4.696833 6.003984 2.271957 2.215427 1.088649 5.064713 7.815862 3.062230 4.423682 5.018319 4.846034 5.893903 6.737432 6.809195 6.345642 2.732404 0.000000 4.710786 4.047440 3.404650 5.382493 5.028931 2.164055 2.677795 3.905365 5.669742 5.323371 1.097528 4.826651 3.439990 2.175854 5.615149 6.396364 5.052793 6.005324 2.324514 3.050278 6.712194 6.158094 0.000000 5.091832 2.186408 5.072964 4.307798 2.826395 4.267691 2.771920 6.496013 6.475529 7.224640 5.235295 1.119445 7.156690 6.606642 4.575102 4.948527 2.961020 2.797727 2.885616 2.668782 6.964392 8.308823 5.117359 0.000000 5.221368 2.121931 4.981621 4.541808 3.411135 4.019015 2.675151 6.345156 6.604626 7.209035 4.794497 1.104414 6.854879 6.175941 4.429559 5.416072 3.962246 3.535427 2.288074 3.191028 7.196540 8.286087 4.559035 1.798185 0.000000 4.946285 2.124498 5.200028 3.839666 2.687021 4.662328 3.398506 6.629249 6.260664 7.167986 5.781988 1.104148 7.455696 7.077788 3.704047 4.448066 3.402284 2.268597 3.559338 3.793358 6.599891 8.238270 5.825886 1.800355 1.783990 0.000000 4.485173 6.438070 3.479910 5.902522 6.586521 4.002495 5.514315 2.188552 4.232818 2.954738 3.456710 7.804219 1.095547 2.182436 6.198021 6.533989 6.557807 7.653598 5.934531 5.862334 5.196708 2.997831 4.348502 8.247642 7.939013 8.530014 0.000000 5.291995 5.950911 3.908200 6.438706 6.597716 3.467318 4.691421 3.426802 5.684811 4.770775 2.178501 7.025805 2.173310 1.095680 6.683687 7.327888 6.568141 7.673701 4.667486 5.022211 6.767890 5.221455 2.485342 7.385416 6.871237 7.936568 2.520902 0.000000 1.1562191 0.6220530 0.4135446 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6010 LenP2D= 20779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.154921821091 -574.203489070656 -0.048567249565 -574.318792527234 -0.115303456578 -573.943280943584 0.375511583650 -574.335183125087 -0.391902181504 -574.375676965408 -0.040493840320 -574.375893706494 -0.000216741086 -574.375903607982 -0.000009901488 -574.375910790798 -0.000007182816 -574.376008072610 -0.000097281812 -574.376008295210 -0.000000222600 -574.376008330372 -0.000000035162 -574.376008467680 -0.000000137308 -574.376008480968 -0.000000013288 -574.376008481342 -0.000000000375 -574.376008481426 -0.000000000084 -574.376008481410 0.000000000016 -574.376008481 17 5.717208851470e+02 -3.085881903404e+03 1.064177472221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12481418e+00 -3.62101906e-01 -3.46616440e-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 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 -0.003021309 -0.007269959 0.000565490 -0.011263370 0.010771619 -0.016485534 0.004088621 -0.005096220 -0.001209405 0.000134531 -0.007500150 -0.000247995 0.001519373 -0.005196707 0.011863727 -0.009407309 -0.007871598 0.002043433 -0.009226254 0.001475753 0.012100490 -0.003755732 -0.002955964 0.000352598 -0.002245567 0.011405908 -0.000983052 -0.002852511 0.003462164 0.000836768 0.012146307 0.008623671 0.000238947 0.005921630 -0.003247753 0.014677275 0.007912829 -0.011202384 -0.000018886 -0.003428856 0.016125786 -0.000525131 -0.001809953 0.002091178 -0.008713461 0.004456379 0.002531624 -0.000394327 0.001235761 0.001311126 0.000041600 0.001585956 0.003511453 0.004215531 0.001543799 -0.005424241 -0.005154891 -0.003877981 -0.001179426 -0.002812929 -0.004388120 -0.009257945 0.000162096 0.011787206 -0.007063872 0.000171383 -0.004276980 0.004155794 -0.000143113 -0.001718872 0.002702573 -0.010043459 0.000264385 0.001950223 -0.000024672 -0.001066649 -0.001740414 -0.000696717 0.006342158 0.000444146 0.000113675 0.003400528 0.004443615 0.000070559 0.016485534 0.006083118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.381904424554 -574.381921435493 -0.000017010938 -574.381921106055 0.000000329437 -574.381921641854 -0.000000535799 -574.381921653352 -0.000000011497 -574.381921661895 -0.000000008543 -574.381921662341 -0.000000000446 -574.381921662366 -0.000000000025 -574.381921662362 0.000000000004 -574.381921662 9 5.714469476644e+02 -3.075570721127e+03 1.059123508207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -14.037942 -13.995378 -9.939921 -9.930696 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15918 0.83103 0.82463 0.71511 0.97244 0.96774 1.14540 0.08058 0.07493 0.40875 1.15941 0.83089 0.83184 0.74663 0.91232 0.90004 1.19360 0.07733 0.05934 0.37365 1.17430 0.81377 0.75157 0.41878 0.91003 0.84558 0.84282 -0.02751 0.00641 0.21351 1.17432 0.81419 0.73660 0.62273 0.77523 0.91577 0.94953 0.04316 0.12737 0.17926 1.17433 0.81418 0.73171 0.64108 0.92125 0.81858 0.89429 0.13861 0.05142 0.19394 1.17434 0.81394 0.75350 0.36081 0.89635 0.90879 0.79465 -0.13163 -0.22233 0.19627 1.17432 0.81410 0.73014 0.68183 0.85362 0.87251 0.91371 0.06348 0.17056 0.22064 1.17433 0.81392 0.75343 0.42736 0.89684 0.92061 0.80165 -0.20832 -0.11238 0.22665 1.17438 0.81421 0.76224 0.44220 0.85704 0.90855 0.82653 0.02965 0.13598 0.25988 1.17429 0.81415 0.74006 0.54693 0.92964 0.89137 0.82317 0.17828 0.06730 0.27620 1.17437 0.81407 0.74730 0.56899 0.91379 0.91877 0.78365 0.09469 0.15378 0.27001 1.17430 0.81431 0.73476 0.68699 0.80686 0.92971 0.93552 0.11051 0.22601 0.21188 1.17436 0.81408 0.74887 0.56079 0.93498 0.91150 0.77156 0.18122 0.09333 0.25315 1.17439 0.81417 0.75166 0.51755 0.91141 0.92686 0.77327 0.03064 0.08809 0.25985 0.50967 0.25500 0.51384 0.29339 0.50911 0.28846 0.51463 0.27737 0.51625 0.25831 0.50658 0.29741 0.51434 0.24133 0.51287 0.23528 0.51682 0.26495 0.50951 0.29897 0.51332 0.25651 0.51415 0.26031 0.51596 0.24525 0.51678 0.26426 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 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 -0.179782 -0.085049 0.050745 -0.338155 -0.379382 0.455297 -0.494921 0.305915 -0.210659 -0.441385 -0.439431 -0.630836 -0.443840 -0.247884 0.235333 0.192775 0.202424 0.208001 0.225445 0.196004 0.244324 0.251851 0.218222 0.191521 0.230163 0.225546 0.238792 0.218966 0.00000 -1.09634619e+00 -4.25052812e-01 -2.92986963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7866 -1.0804 -0.7447 3.0801 -73.3745 -73.0191 -89.2311 0.8146 1.7928 -0.0506 5.1671 5.5225 -10.6895 0.8146 1.7928 -0.0506 19.7522 -10.5890 3.3801 2.9861 -1.8245 2.4870 -0.2250 -2.0717 4.0231 0.0802 -2110.9538 -1139.5423 -146.2366 14.1308 -16.0137 17.1111 0.3628 -6.9895 -16.2591 -551.6698 -437.1938 -257.1368 2.0000 -6.6225 2.2289 0 -574.3819217 5.782E-9 4.789E-5 3.8415893,4.1058185,-7.9474078,0.6056122,1.3329091,-0.0376491 C01 [X(C12H14N2)] -1.0963462 -0.4250528 -0.292987 @ -0.000009293 -0.000083822 -0.000014353 0.000015666 0.000036319 -0.000074605 0.000056932 0.000130953 0.000024608 0.000003046 0.000039486 0.000006478 0.000027362 -0.000021930 -0.000011931 -0.000063565 -0.000186770 -0.000051768 -0.000075792 -0.000061356 0.000125724 -0.000001829 0.000068264 0.000057349 0.000037193 0.000000217 0.000004728 0.000015563 0.000003119 -0.000026121 0.000131473 0.000065673 -0.000005285 0.000092087 -0.000007185 0.000066842 0.000011403 -0.000105171 -0.000015270 -0.000120677 0.000050803 -0.000015381 -0.000014670 0.000019277 0.000017844 0.000002287 0.000015025 0.000002590 -0.000016420 -0.000008637 -0.000009146 0.000013116 -0.000017252 0.000047936 0.000000409 0.000013295 0.000002421 0.000009500 0.000007618 -0.000044174 -0.000009217 0.000007010 0.000012057 -0.000027792 -0.000011973 0.000002377 -0.000024727 -0.000006342 -0.000007187 -0.000021467 0.000010757 -0.000038763 -0.000021778 0.000021940 -0.000018303 -0.000002207 0.000015823 -0.000025104 -0.000011102 0.000017555 0.000001395 0.000004500 -0.000012696 -0.000014960 172.1418 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206828 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6286.inp" -scrdir="/scratch/" chk=000206828-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206828 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 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 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 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 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| 0.000234 0.000051 0.014815 0.004905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.259221e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.6183309411 168 392 168 50 50 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 28 28 28 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 0 172.1418 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143870 0.000000 1.409568 3.129236 0.000000 1.472468 2.510121 2.584532 0.000000 2.532498 1.482993 3.114623 1.535553 0.000000 2.577304 2.567948 1.421401 3.257340 3.148037 0.000000 3.247378 1.484233 2.622003 3.271608 2.470296 1.523689 0.000000 2.297020 4.566323 1.447051 3.721810 4.496828 2.506688 3.936942 0.000000 1.405865 4.538920 2.284028 2.520537 3.818237 3.682303 4.592849 2.278806 0.000000 2.292902 5.249307 2.331657 3.680303 4.810911 3.688672 4.942242 1.445960 1.390015 0.000000 3.777044 3.794784 2.406681 4.635698 4.540532 1.414567 2.516263 2.808115 4.628487 4.227198 0.000000 4.589382 1.480914 4.585661 3.751375 2.463840 3.834439 2.440684 6.016650 5.975694 6.728773 4.862484 0.000000 3.638773 5.358539 2.482301 5.001206 5.571334 2.907034 4.420474 1.418552 3.678975 2.622420 2.458174 6.712984 0.000000 4.197138 5.031579 2.813060 5.354311 5.574679 2.491783 3.851150 2.426507 4.641771 3.833374 1.423393 6.211842 1.405384 0.000000 2.120058 2.663857 3.033439 1.108363 2.146496 3.609911 3.620563 4.099898 2.993382 4.069823 4.913398 3.789223 5.314710 5.631418 0.000000 2.088298 3.443913 3.420860 1.106869 2.168066 4.248976 4.254041 4.358231 2.637329 3.982377 5.612783 4.517806 5.723709 6.233280 1.797363 0.000000 2.769318 2.166342 3.246921 2.187675 1.118602 3.262316 2.610011 4.543729 3.962732 4.872524 4.574821 2.998127 5.567047 5.568801 3.083542 2.553133 0.000000 3.433797 2.107654 4.176982 2.133560 1.105738 4.211006 3.368885 5.533847 4.591218 5.717708 5.589278 2.487159 6.649262 6.658142 2.481441 2.386812 1.791011 0.000000 4.231662 2.100608 3.452168 4.234148 3.396348 2.138596 1.105081 4.636253 5.547072 5.775823 2.597787 2.528515 4.862323 4.016586 4.396671 5.255683 3.617888 4.146538 0.000000 3.663476 2.143761 3.118280 3.713548 2.697739 2.153811 1.125535 4.350268 4.956066 5.311785 2.972533 2.798181 4.803777 4.235207 4.308886 4.523787 2.364099 3.547233 1.783571 0.000000 2.166925 5.119239 3.308382 2.764468 4.171584 4.663883 5.405132 3.350103 1.089729 2.249372 5.689654 6.474124 4.730406 5.730098 3.181735 2.449373 4.339510 4.733879 6.394755 5.730095 0.000000 3.342752 6.336214 3.388105 4.673830 5.864223 4.696834 6.003985 2.271958 2.215427 1.088649 5.064713 7.815862 3.062230 4.423682 5.018319 4.846035 5.893903 6.737433 6.809196 6.345642 2.732404 0.000000 4.710786 4.047440 3.404650 5.382494 5.028931 2.164055 2.677795 3.905365 5.669742 5.323372 1.097527 4.826651 3.439990 2.175854 5.615150 6.396364 5.052793 6.005324 2.324514 3.050278 6.712194 6.158094 0.000000 5.091832 2.186408 5.072964 4.307798 2.826395 4.267692 2.771920 6.496013 6.475530 7.224641 5.235295 1.119446 7.156691 6.606642 4.575103 4.948528 2.961021 2.797727 2.885617 2.668782 6.964393 8.308824 5.117360 0.000000 5.221367 2.121931 4.981621 4.541807 3.411135 4.019015 2.675151 6.345156 6.604625 7.209035 4.794497 1.104414 6.854879 6.175941 4.429559 5.416072 3.962246 3.535426 2.288074 3.191027 7.196540 8.286087 4.559035 1.798185 0.000000 4.946285 2.124498 5.200028 3.839666 2.687022 4.662329 3.398506 6.629249 6.260664 7.167987 5.781988 1.104148 7.455697 7.077788 3.704047 4.448067 3.402284 2.268596 3.559338 3.793359 6.599892 8.238271 5.825887 1.800355 1.783990 0.000000 4.485173 6.438070 3.479910 5.902523 6.586521 4.002495 5.514316 2.188552 4.232818 2.954738 3.456711 7.804219 1.095547 2.182437 6.198021 6.533990 6.557807 7.653598 5.934532 5.862335 5.196708 2.997831 4.348503 8.247643 7.939013 8.530015 0.000000 5.291995 5.950910 3.908200 6.438706 6.597716 3.467318 4.691422 3.426802 5.684811 4.770775 2.178501 7.025805 2.173310 1.095680 6.683687 7.327889 6.568141 7.673701 4.667486 5.022211 6.767890 5.221455 2.485342 7.385416 6.871237 7.936568 2.520902 0.000000 C12H14N2 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 0 172.1418 AuxInfo=1/0/N:12,14,13,11,10,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:28NNC3CCC3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3;s2s6;s3;s1;s8s9;s6;s2;s8;s11s13;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1562192 0.6220530 0.4135446 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= 6328 NPrTT= 32214 LenC2= 6010 LenP2D= 20779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.172736131283 -574.218854847544 -0.046118716262 -574.326874722770 -0.108019875225 -573.966454426299 0.360420296470 -574.342791102099 -0.376336675799 -574.381655012912 -0.038863910813 -574.381897045962 -0.000242033050 -574.381908109382 -0.000011063421 -574.381915738337 -0.000007628954 -574.381935708381 -0.000019970044 -574.381935867736 -0.000000159355 -574.381935934841 -0.000000067105 -574.381936078167 -0.000000143326 -574.381936091032 -0.000000012865 -574.381936091364 -0.000000000332 -574.381936091438 -0.000000000075 -574.381936091451 -0.000000000013 -574.381936091 17 5.714468374301e+02 -3.075570518742e+03 1.059123414279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 3.73D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.04D+02 1.81D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 4.27D-01 6.89D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.20D-04 1.02D-03. 52 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.36D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.08D-12 7.65D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 4.54D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.771 -3.669 169.622 -1.449 0.079 75.428 303.108 -15.150 346.094 -3.970 2.114 124.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.200S 2017-11-14T10:46:48.000+01:00 -14.03794 -13.99539 -9.93992 -9.93070 -9.92609 -9.92502 -9.92201 -9.91657 -9.90601 -9.89422 -9.88921 -9.88861 -9.88708 -9.88350 -0.89562 -0.84335 -0.76270 -0.72325 -0.69508 -0.65714 -0.64721 -0.62018 -0.60057 -0.54299 -0.53226 -0.51822 -0.50038 -0.46162 -0.43225 -0.42769 -0.41818 -0.41124 -0.40070 -0.38928 -0.38672 -0.36292 -0.35915 -0.35199 -0.34335 -0.33743 -0.32366 -0.32074 -0.31414 -0.30107 -0.28726 -0.27454 -0.23017 -0.18953 -0.17285 -0.16490 -0.03456 -0.00413 0.02822 0.06733 0.08139 0.09200 0.10508 0.11044 0.11810 0.12097 0.12446 0.12660 0.14067 0.14240 0.14874 0.15029 0.15783 0.16359 0.16844 0.18020 0.18797 0.19294 0.21070 0.21362 0.21972 0.22603 0.22804 0.24328 0.25829 0.26866 0.27864 0.28531 0.29285 0.29736 0.30721 0.31496 0.32847 0.33539 0.34585 0.34769 0.35734 0.36192 0.36245 0.37411 0.37947 0.38452 0.39687 0.40346 0.40865 0.41260 0.42208 0.43565 0.44309 0.45512 0.45946 0.47089 0.49297 0.50138 0.52741 0.54203 0.56897 0.58365 0.61119 0.61631 0.63470 0.64020 0.65220 0.68711 0.70305 0.72115 0.73881 0.76860 0.79711 0.82439 0.84580 0.87492 0.88480 0.92040 0.92451 0.94366 0.95886 0.96224 0.98740 1.00545 1.02230 1.04603 1.06847 1.08976 1.10467 1.11110 1.11732 1.12985 1.16655 1.18146 1.19014 1.22409 1.23754 1.27543 1.33795 1.36693 1.44532 1.47172 1.51604 1.55475 22.32660 22.49292 22.51689 22.56145 22.57727 22.59199 22.63228 22.65990 22.69651 22.72715 22.74948 22.80909 31.52712 31.54466 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 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 -0.179786 -0.085066 0.050854 -0.338188 -0.379431 0.455248 -0.494879 0.305959 -0.210674 -0.441408 -0.439535 -0.630838 -0.443826 -0.247895 0.235347 0.192778 0.202447 0.208016 0.225444 0.196000 0.244330 0.251856 0.218237 0.191529 0.230166 0.225550 0.238794 0.218971 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 N N C C C C C C C C C C C C -0.179786 -0.085066 0.050854 0.089937 0.031032 0.455248 -0.073434 0.305959 0.033656 -0.189552 -0.221298 0.016407 -0.205032 -0.028924 0.00000 -1.08978917e+00 4.52506658e-01 2.76085415e-01 1.70770844e+02 -3.66853381e+00 1.69622254e+02 -1.44916055e+00 7.91604600e-02 7.54281706e+01 -2.7892 -0.0005 0.0004 0.0005 4.7291 12.3299 67.2915 88.3799 181.5045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.2850 88.3271 181.5032 216.6924 219.2520 224.9606 274.1597 293.0591 332.9902 350.0200 396.5270 462.0655 491.0119 511.3490 540.2271 569.4841 592.2969 606.3587 668.5435 703.1676 731.5943 752.0137 780.6346 797.0300 847.0691 854.8354 886.9651 926.5353 957.0516 964.2641 972.6528 1018.2974 1049.6826 1051.9995 1066.6981 1084.7011 1106.0285 1115.6498 1143.6653 1175.2142 1189.7320 1203.6445 1234.2385 1246.3912 1262.2407 1302.6524 1319.4679 1339.0545 1349.7526 1360.4581 1374.2544 1382.7737 1407.7080 1430.8660 1442.0607 1450.3973 1462.8629 1467.0055 1469.9230 1482.2270 1488.4570 1527.9346 1596.4625 1616.4602 2794.0322 2858.9026 2879.6999 2974.7367 3024.1216 3029.1302 3038.6111 3041.9015 3082.1303 3111.6091 3131.9401 3156.1639 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