Gaussian 09 GINC-KIMIK2021 CBGUSER 000235024 EM64L-G09RevD.01 18-Dec-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 168.14979999999997 0 1 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12386.inp" -scrdir="/scratch/" chk=000235024.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 000235024 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 3 5 15 16 4 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 11 13 12 14 31 32 14 1.534 1.5351 1.1075 1.1053 1.534 1.5351 1.1075 1.1053 1.5366 1.1073 1.1049 1.5366 1.1073 1.1049 1.5096 1.1084 1.1102 1.5096 1.1084 1.1102 1.4976 1.1088 1.1114 1.4976 1.1088 1.1114 1.3463 1.4187 1.3463 1.4187 1.0891 1.0891 1.2103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 7 7 19 2 2 2 8 8 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 3 11 11 27 4 4 4 12 12 29 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 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 11 11 11 12 12 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 13 13 12 14 14 9 31 31 10 32 32 110.934 109.6807 110.2867 109.624 109.9408 106.2645 110.934 109.6806 110.2869 109.6239 109.9409 106.2644 110.8017 109.6732 110.2962 109.6052 110.0854 106.2754 110.8016 109.6732 110.2961 109.6053 110.0853 106.2755 112.1212 109.8798 110.155 110.0922 108.4865 105.9095 112.1214 109.8797 110.155 110.0922 108.4865 105.9095 112.7843 109.7057 109.8392 109.9106 108.5368 105.8217 112.7842 109.7058 109.8394 109.9105 108.5369 105.8217 123.2122 115.463 121.3166 123.2122 115.463 121.3166 123.2266 115.3213 121.4448 123.2265 115.3214 121.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 9 10 9 10 13 14 13 14 14 13 14 13 23 25 23 25 -1 -1 -2 -2 179.7748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7752 180.0064 180.0087 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 D85 D86 D87 D88 D89 D90 5 5 5 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 23 23 24 24 2 2 25 25 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 11 11 5 5 13 13 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 7 19 20 7 19 20 7 19 20 9 23 24 9 23 24 9 23 24 8 21 22 8 21 22 8 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 11 13 11 13 11 13 12 14 12 14 12 14 9 31 9 31 9 31 10 32 10 32 10 32 6 12 6 12 7 31 7 31 8 32 8 32 59.9518 -61.1798 -177.8949 -61.2942 177.5742 60.859 -177.995 60.8733 -55.8418 -45.142 -167.915 75.7753 76.1373 -46.6356 -162.9453 -167.3967 69.8303 -46.4794 59.952 -61.1798 -177.895 -61.2939 177.5743 60.8591 -177.9946 60.8736 -55.8416 -45.1412 -167.9143 75.7761 76.138 -46.6351 -162.9447 -167.3962 69.8307 -46.4789 -44.1153 -166.9895 77.0913 77.0565 -45.8177 -161.7369 -166.3915 70.7343 -45.1849 -44.1161 -166.9901 77.0906 77.0558 -45.8182 -161.7375 -166.3921 70.7338 -45.1854 16.6383 -164.3958 139.291 -41.7431 -105.2376 73.7284 16.6372 -164.3947 139.2899 -41.742 -105.2387 73.7294 15.614 -165.3566 138.3738 -42.5967 -106.3301 72.6994 15.6146 -165.3571 138.3743 -42.5974 -106.3296 72.6987 2.1103 -178.879 -178.879 0.1317 -1.5965 179.4319 179.4963 0.5247 -1.5961 179.4334 179.4945 0.524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6399 LenP2D= 21137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.32D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00409 0.00518 0.00557 0.00581 0.00976 0.01030 0.01237 0.01280 0.01569 0.01635 0.02775 0.02947 0.02976 0.03070 0.03260 0.04113 0.04145 0.04211 0.04295 0.04552 0.04599 0.04894 0.04922 0.05240 0.05249 0.05710 0.05714 0.05953 0.06005 0.07384 0.07402 0.07943 0.07994 0.07998 0.08056 0.08764 0.09303 0.09412 0.09467 0.09479 0.09497 0.09709 0.11807 0.11819 0.12163 0.12203 0.14692 0.16000 0.18604 0.18618 0.19130 0.19148 0.23113 0.23141 0.24436 0.24999 0.27979 0.27991 0.28108 0.28283 0.28287 0.28820 0.30527 0.30888 0.32052 0.32438 0.32449 0.32512 0.32576 0.32650 0.32731 0.32757 0.32771 0.32869 0.32869 0.32890 0.32896 0.33107 0.33115 0.33141 0.33282 0.33889 0.34921 0.35472 0.42651 0.42895 0.53752 0.53959 1.06182 RFO step: Lambda=-3.04723310D-09. 1 2 0.00138736 0.00000083 0.00000051 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D85 D86 D87 D88 D89 D90 2.92024 2.92025 2.09488 2.09126 2.92024 2.92025 2.09488 2.09126 2.92345 2.09429 2.09080 2.92345 2.09429 2.09080 2.89794 2.09140 2.09691 2.89794 2.09140 2.09691 2.86279 2.09576 2.10207 2.86279 2.09576 2.10207 2.59578 2.70538 2.59578 2.70538 2.07572 2.07572 2.35000 1.93358 1.90285 1.93022 1.91020 1.91673 1.86901 1.93358 1.90285 1.93022 1.91020 1.91673 1.86901 1.92862 1.90364 1.93186 1.90909 1.92011 1.86940 1.92862 1.90364 1.93186 1.90909 1.92011 1.86940 1.96003 1.92764 1.92088 1.90267 1.89879 1.85033 1.96003 1.92764 1.92088 1.90267 1.89879 1.85033 1.96437 1.92505 1.91685 1.90915 1.90439 1.83979 1.96437 1.92505 1.91685 1.90915 1.90439 1.83979 2.12293 2.03585 2.12439 2.12293 2.03585 2.12439 2.16406 2.04982 2.06930 2.16406 2.04982 2.06930 3.10170 3.10170 3.15817 3.15817 1.07837 -1.02084 -3.07332 -1.02478 -3.12399 1.10671 -3.07534 1.10863 -0.94385 -0.81287 -2.94078 1.30529 1.28591 -0.84201 -2.87912 -2.95021 1.20505 -0.83206 1.07837 -1.02084 -3.07332 -1.02478 -3.12399 1.10671 -3.07534 1.10863 -0.94385 -0.81287 -2.94078 1.30529 1.28591 -0.84201 -2.87912 -2.95021 1.20505 -0.83206 -0.76619 -2.90361 1.35922 1.32976 -0.80766 -2.82802 -2.90457 1.24120 -0.77916 -0.76619 -2.90361 1.35922 1.32976 -0.80766 -2.82802 -2.90457 1.24120 -0.77916 0.27217 -2.87349 2.41424 -0.73142 -1.85859 1.27893 0.27217 -2.87350 2.41424 -0.73142 -1.85859 1.27893 0.22922 -2.91189 2.37557 -0.76554 -1.90325 1.23883 0.22922 -2.91189 2.37557 -0.76554 -1.90325 1.23883 -0.01137 3.12581 3.12581 -0.02020 0.02536 -3.11672 -3.11195 0.02915 0.02536 -3.11672 -3.11195 0.02915 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 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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0.00003 0.00003 0.00005 0.00002 0.00005 0.00006 0.00004 0.00014 0.00009 0.00009 0.00013 0.00008 0.00009 0.00012 0.00006 0.00007 -0.00025 -0.00030 -0.00036 -0.00026 -0.00031 -0.00037 -0.00024 -0.00029 -0.00035 -0.00025 -0.00030 -0.00036 -0.00026 -0.00031 -0.00037 -0.00024 -0.00029 -0.00035 -0.00009 -0.00011 -0.00005 -0.00007 -0.00005 -0.00007 -0.00009 -0.00011 -0.00005 -0.00007 -0.00005 -0.00007 0.00034 0.00031 0.00042 0.00038 0.00046 0.00043 0.00034 0.00031 0.00042 0.00038 0.00046 0.00043 -0.00240 -0.00242 -0.00242 -0.00244 -0.00017 -0.00013 -0.00015 -0.00012 -0.00017 -0.00013 -0.00015 -0.00012 2.92024 2.92025 2.09487 2.09126 2.92024 2.92025 2.09487 2.09126 2.92342 2.09428 2.09080 2.92342 2.09428 2.09080 2.89792 2.09140 2.09691 2.89792 2.09140 2.09691 2.86282 2.09574 2.10207 2.86282 2.09574 2.10207 2.59579 2.70537 2.59579 2.70537 2.07571 2.07571 2.34998 1.93361 1.90282 1.93023 1.91019 1.91672 1.86901 1.93361 1.90282 1.93023 1.91019 1.91672 1.86901 1.92858 1.90366 1.93186 1.90909 1.92012 1.86942 1.92858 1.90366 1.93186 1.90909 1.92012 1.86942 1.96005 1.92765 1.92086 1.90271 1.89876 1.85033 1.96005 1.92765 1.92086 1.90271 1.89876 1.85033 1.96433 1.92511 1.91680 1.90918 1.90436 1.83983 1.96433 1.92511 1.91680 1.90918 1.90436 1.83983 2.12295 2.03592 2.12431 2.12295 2.03592 2.12431 2.16405 2.04985 2.06928 2.16405 2.04985 2.06928 3.10176 3.10177 3.15801 3.15801 1.07840 -1.02079 -3.07330 -1.02475 -3.12394 1.10674 -3.07530 1.10870 -0.94381 -0.81272 -2.94070 1.30539 1.28604 -0.84193 -2.87903 -2.95010 1.20511 -0.83199 1.07840 -1.02079 -3.07330 -1.02475 -3.12394 1.10674 -3.07530 1.10870 -0.94381 -0.81272 -2.94070 1.30539 1.28604 -0.84193 -2.87903 -2.95009 1.20511 -0.83199 -0.76643 -2.90391 1.35887 1.32950 -0.80797 -2.82838 -2.90480 1.24091 -0.77950 -0.76643 -2.90391 1.35886 1.32950 -0.80797 -2.82838 -2.90480 1.24091 -0.77950 0.27208 -2.87360 2.41419 -0.73149 -1.85864 1.27886 0.27208 -2.87360 2.41419 -0.73149 -1.85864 1.27886 0.22956 -2.91158 2.37598 -0.76516 -1.90279 1.23926 0.22956 -2.91158 2.37598 -0.76516 -1.90279 1.23926 -0.01377 3.12339 3.12339 -0.02264 0.02520 -3.11685 -3.11210 0.02903 0.02520 -3.11685 -3.11210 0.02903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.005283 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.696839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 3 5 15 16 4 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 11 13 12 14 31 32 14 1.5453 1.5453 1.1086 1.1066 1.5453 1.5453 1.1086 1.1066 1.547 1.1082 1.1064 1.547 1.1082 1.1064 1.5335 1.1067 1.1096 1.5335 1.1067 1.1096 1.5149 1.109 1.1124 1.5149 1.109 1.1124 1.3736 1.4316 1.3736 1.4316 1.0984 1.0984 1.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 7 7 19 2 2 2 8 8 21 1 1 1 9 9 23 2 2 2 10 10 25 3 3 3 11 11 27 4 4 4 12 12 29 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 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 11 11 11 12 12 12 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 13 13 12 14 14 9 31 31 10 32 32 110.786 109.0251 110.5935 109.4461 109.8205 107.0866 110.786 109.0251 110.5935 109.4461 109.8205 107.0866 110.5017 109.0707 110.6874 109.383 110.014 107.109 110.5017 109.0707 110.6874 109.383 110.014 107.109 112.3015 110.4458 110.0585 109.0151 108.7928 106.0162 112.3015 110.4458 110.0585 109.0151 108.7928 106.0162 112.5502 110.2972 109.8276 109.3861 109.1135 105.4122 112.5502 110.2972 109.8276 109.3861 109.1135 105.4122 121.6351 116.6456 121.7189 121.6351 116.6456 121.7188 123.9917 117.4463 118.562 123.9917 117.4463 118.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 9 10 9 13 14 13 14 13 14 23 25 23 -1 -1 -2 177.7146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7146 180.9498 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 D85 D86 D87 D88 D89 5 5 5 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 23 23 24 24 2 2 25 25 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 11 11 5 5 13 13 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 7 19 20 7 19 20 7 19 20 9 23 24 9 23 24 9 23 24 8 21 22 8 21 22 8 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 11 13 11 13 11 13 12 14 12 14 12 14 9 31 9 31 9 31 10 32 10 32 10 32 6 12 6 12 7 31 7 31 8 32 8 61.7861 -58.4899 -176.0885 -58.7154 -178.9914 63.41 -176.2041 63.5199 -54.0786 -46.5738 -168.4946 74.7877 73.6771 -48.2437 -164.9614 -169.0348 69.0444 -47.6733 61.7861 -58.4899 -176.0885 -58.7154 -178.9914 63.41 -176.2041 63.5199 -54.0786 -46.5737 -168.4945 74.7877 73.6771 -48.2436 -164.9614 -169.0348 69.0444 -47.6733 -43.8992 -166.3643 77.8777 76.1896 -46.2756 -162.0335 -166.4194 71.1155 -44.6425 -43.8992 -166.3643 77.8777 76.1895 -46.2756 -162.0335 -166.4195 71.1154 -44.6425 15.5941 -164.6391 138.3258 -41.9074 -106.4895 73.2773 15.5941 -164.6392 138.3258 -41.9075 -106.4895 73.2772 13.1331 -166.839 136.1099 -43.8622 -109.0482 70.9797 13.1331 -166.839 136.1099 -43.8621 -109.0482 70.9797 -0.6512 179.0957 179.0958 -1.1573 1.4533 -178.5749 -178.3017 1.6701 1.4533 -178.5749 -178.3016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.336952 0.000000 1.534018 9.089615 0.000000 9.089602 1.534017 9.752261 0.000000 1.535098 6.829101 2.528337 7.636786 0.000000 6.829095 1.535098 7.636789 2.528337 5.335699 0.000000 2.527571 8.751576 1.536610 9.193653 2.993989 7.351579 0.000000 8.751570 2.527569 9.193660 1.536609 7.351581 2.993989 8.449739 0.000000 2.525996 6.324624 2.865864 6.897873 1.509584 4.886232 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1.17425 0.81424 0.72416 0.63158 0.87741 0.89276 0.91282 0.08111 0.12316 0.20178 1.17431 0.81394 0.75603 0.36123 0.89522 0.93067 0.80272 -0.09932 -0.21700 0.20042 1.17431 0.81394 0.75603 0.36123 0.89522 0.93067 0.80272 -0.09932 -0.21700 0.20042 1.17438 0.81400 0.74560 0.57781 0.90508 0.94217 0.75840 0.08313 0.14291 0.25089 1.17438 0.81400 0.74560 0.57781 0.90508 0.94217 0.75840 0.08313 0.14291 0.25089 1.17443 0.81363 0.75259 0.30941 0.97481 0.81218 0.80985 0.03023 0.25144 0.20320 1.17443 0.81363 0.75259 0.30941 0.97481 0.81218 0.80985 0.03023 0.25144 0.20320 0.51401 0.27777 0.51584 0.27670 0.51401 0.27777 0.51584 0.27670 0.51404 0.27900 0.51627 0.27607 0.51404 0.27900 0.51627 0.27607 0.51205 0.25959 0.51114 0.26682 0.51205 0.25959 0.51114 0.26682 0.51221 0.27401 0.50936 0.27683 0.51221 0.27401 0.50936 0.27683 0.51922 0.24287 0.51922 0.24287 0.0000 -0.2167 0.0000 0.2167 -71.5601 -80.4465 -86.0861 0.0001 0.1407 0.0001 7.8041 -1.0823 -6.7218 0.0001 0.1407 0.0001 -0.0005 7.1215 0.0610 -0.0002 6.2288 0.0167 -0.0002 -2.6153 0.0190 1.1774 -5949.5295 -663.4115 -164.8073 -0.0126 19.0357 -0.0128 -0.0034 3.4599 0.0004 -1105.4832 -1048.4567 -141.6441 -0.0018 -6.2187 -0.0051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.394607 0.000000 1.545324 9.165315 0.000000 9.165314 1.545324 9.869395 0.000000 1.545330 6.872436 2.543816 7.695222 0.000000 6.872435 1.545330 7.695222 2.543816 5.363112 0.000000 2.540844 8.882085 1.547022 9.370522 3.025505 7.461580 0.000000 8.882085 2.540844 9.370523 1.547022 7.461580 3.025505 8.675236 0.000000 2.557015 6.391085 2.905406 6.986859 1.533524 4.935918 2.551203 6.489368 0.000000 6.391084 2.557016 6.986859 2.905406 4.935918 1.533524 6.489368 2.551203 4.104275 0.000000 2.873818 7.445414 2.546722 7.876743 2.539348 6.060260 1.514923 7.160488 1.373628 5.005866 0.000000 7.445413 2.873818 7.876744 2.546722 6.060260 2.539348 7.160488 1.514923 5.005866 1.373628 5.645829 0.000000 3.852051 5.023264 4.326908 5.563767 2.523969 3.611063 3.867665 5.074089 1.431625 2.674600 2.450348 3.609032 0.000000 5.023263 3.852052 5.563767 4.326908 3.611062 2.523970 5.074088 3.867665 2.674600 1.431625 3.609031 2.450348 1.243566 0.000000 1.108563 8.665048 2.175732 9.307448 2.181193 7.122467 2.759725 9.033767 2.916123 6.606772 3.105599 7.610716 4.131854 5.265051 0.000000 1.106645 8.891430 2.194473 9.785959 2.184590 7.384256 3.507277 9.629698 3.501390 7.094474 3.938932 8.238782 4.689418 5.790172 1.781706 0.000000 8.665051 1.108563 9.307451 2.175732 7.122469 2.181193 9.033769 2.759725 6.606774 2.916123 7.610718 3.105599 5.265053 4.131855 9.055381 9.150259 0.000000 8.891430 1.106645 9.785960 2.194473 7.384257 2.184590 9.629698 3.507277 7.094475 3.501390 8.238782 3.938932 5.790172 4.689419 9.150257 9.283927 1.781706 0.000000 2.176093 9.094850 1.108250 9.902537 2.762915 7.686980 2.181630 9.399841 3.155780 7.026619 2.929348 7.928882 4.463997 5.645342 3.088358 2.545061 9.112147 9.717518 0.000000 2.195487 10.242062 1.106404 10.936715 3.509371 8.757721 2.188383 10.438861 3.964685 8.061851 3.485563 8.940859 5.394805 6.635800 2.545066 2.508784 10.403469 10.840885 1.781518 0.000000 9.094846 2.176093 9.902535 1.108250 7.686977 2.762915 9.399838 2.181630 7.026617 3.155780 7.928879 2.929348 5.645341 4.463996 9.112140 9.717515 3.088358 2.545061 10.051565 10.932905 0.000000 10.242061 2.195487 10.936716 1.106404 8.757720 3.509371 10.438861 2.188383 8.061851 3.964685 8.940859 3.485563 6.635801 5.394806 10.403466 10.840884 2.545066 2.508784 10.932908 12.011023 1.781518 0.000000 2.192654 6.429683 3.500129 7.267851 1.106722 4.897193 3.947454 7.226057 2.163902 4.699066 3.335673 5.918407 2.677944 3.527452 2.453332 2.590371 6.819475 6.824479 3.817000 4.356191 7.145647 8.328432 0.000000 2.189884 6.777110 2.916451 7.765807 1.109637 5.345781 3.606346 7.581865 2.163182 5.062710 3.160453 6.233380 2.895436 3.838226 3.090401 2.450346 6.884872 7.252630 2.699788 3.879349 7.888083 8.777703 1.770252 0.000000 6.429684 2.192654 7.267853 3.500129 4.897195 1.106722 7.226059 3.947454 4.699067 2.163902 5.918408 3.335673 3.527453 2.677945 6.819475 6.824481 2.453332 2.590371 7.145651 8.328434 3.817000 4.356191 4.471111 4.684479 0.000000 6.777107 2.189884 7.765805 2.916451 5.345779 1.109637 7.581862 3.606346 5.062709 2.163182 6.233378 3.160454 3.838226 2.895435 6.884868 7.252627 3.090401 2.450346 7.888082 8.777700 2.699788 3.879349 4.684476 5.479345 1.770252 0.000000 3.495548 9.455793 2.193976 9.915238 3.933183 8.108228 1.109027 9.096122 3.337159 7.044780 2.154132 7.591145 4.527934 5.671441 3.820094 4.353461 9.503654 10.264401 2.441213 2.607804 10.032223 10.952327 4.929070 4.317474 7.863876 8.343629 0.000000 2.938183 9.439732 2.190443 9.813775 3.642385 8.000041 1.112367 9.114011 3.192231 6.999508 2.153120 7.613766 4.440186 5.609991 2.727420 3.894874 9.691059 10.177492 3.085947 2.435468 9.734002 10.898003 4.379457 4.416439 7.869043 8.002230 1.767204 0.000000 9.455791 3.495548 9.915238 2.193976 8.108227 3.933183 9.096121 1.109027 7.044779 3.337159 7.591144 2.154131 5.671441 4.527934 9.503650 10.264400 3.820094 4.353461 10.032225 10.952326 2.441213 2.607804 7.863874 8.343630 4.929070 4.317475 9.506907 9.427221 0.000000 9.439732 2.938183 9.813778 2.190443 8.000042 3.642385 9.114013 1.112367 6.999510 3.192231 7.613767 2.153120 5.609992 4.440187 9.691058 10.177493 2.727420 3.894874 9.734007 10.898005 3.085947 2.435469 7.869043 8.002233 4.379456 4.416439 9.427224 9.638235 1.767204 0.000000 3.962433 7.381531 3.541087 7.626271 3.529999 6.110560 2.243988 6.728550 2.129826 4.855379 1.098425 5.234057 2.663709 3.586626 4.094530 5.035354 7.518633 8.269801 3.862631 4.396733 7.708683 8.661241 4.219594 4.098581 6.122892 6.359993 2.506590 2.660343 7.054435 7.138624 0.000000 7.381531 3.962433 7.626271 3.541087 6.110560 3.529999 6.728549 2.243989 4.855379 2.129826 5.234057 1.098425 3.586626 2.663710 7.518631 8.269801 4.094530 5.035354 7.708685 8.661241 3.862631 4.396733 6.122891 6.359995 4.219594 4.098582 7.054436 7.138622 2.506590 2.660343 4.638733 0.000000 2.2438635 0.2226586 0.2062420 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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6367 LenP2D= 20981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.39D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.142269342174 -543.238935193024 -0.096665850851 -543.436373664784 -0.197438471759 -543.437295301083 -0.000921636299 -543.442215302380 -0.004920001297 -543.442968828296 -0.000753525917 -543.442981750841 -0.000012922544 -543.442879033232 0.000102717609 -543.442879352834 -0.000000319602 -543.442879379755 -0.000000026921 -543.442879418750 -0.000000038995 -543.442879419387 -0.000000000637 -543.442879419714 -0.000000000327 -543.442879419747 -0.000000000033 -543.442879419736 0.000000000011 -543.442879420 15 5.409535733566e+02 -2.849073029030e+03 9.704499399238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.64357250e-07 -8.52377518e-02 2.42293316e-06 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003265441 -0.005802639 0.001762587 -0.003265018 -0.005802321 -0.001763863 0.006073290 -0.000459276 -0.001740709 -0.006074277 -0.000459391 0.001740196 0.004026221 -0.010179921 0.000115902 -0.004026021 -0.010180656 -0.000114838 0.009146698 0.003762914 -0.000750258 -0.009146652 0.003763295 0.000752415 -0.016009129 -0.012889445 -0.000485138 0.016009035 -0.012888642 0.000480461 0.014125690 0.017240108 0.000482416 -0.014125395 0.017239776 -0.000482905 0.048672363 0.002511035 -0.000627700 -0.048672363 0.002510497 0.000630093 -0.000152766 0.001593078 0.000639574 0.000407339 -0.001202358 -0.000361145 0.000152814 0.001593054 -0.000638848 -0.000407290 -0.001202476 0.000361449 -0.001455831 -0.000424867 -0.000639047 0.001282089 0.000405845 0.000510907 0.001455864 -0.000424751 0.000639308 -0.001281810 0.000405831 -0.000510667 -0.000682730 0.001369605 -0.001051500 0.000081060 -0.000458871 0.000350698 0.000682697 0.001369807 0.001051672 -0.000081157 -0.000459008 -0.000350793 -0.000030315 0.000909374 0.000842497 0.001377174 0.000803451 0.000207236 0.000030138 0.000908990 -0.000842716 -0.001377145 0.000803372 -0.000207587 -0.007024132 0.002822252 0.000756186 0.007024119 0.002822337 -0.000755884 0.048672363 0.008751695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.449326750837 -543.449342964156 -0.000016213319 -543.449342931301 0.000000032855 -543.449343021789 -0.000000090487 -543.449343030217 -0.000000008429 -543.449343032547 -0.000000002329 -543.449343032556 -0.000000000009 -543.449343032567 -0.000000000011 -543.449343033 8 5.403527965013e+02 -2.830648069033e+03 9.615732276716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.27939 0.51330 0.28076 0.51488 0.27939 0.51348 0.28164 0.51538 0.27774 0.51348 0.28164 0.51538 0.27774 0.51235 0.25999 0.51123 0.26901 0.51235 0.25999 0.51123 0.26901 0.51152 0.27272 0.50894 0.27766 0.51152 0.27272 0.50894 0.27766 0.51480 0.25658 0.51480 0.25658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.410161 -0.410161 -0.411274 -0.411274 -0.522980 -0.522980 -0.431917 -0.431917 0.351228 0.351227 -0.374970 -0.374970 -0.128596 -0.128596 0.205946 0.205734 0.205946 0.205734 0.204885 0.206887 0.204885 0.206887 0.227661 0.219762 0.227661 0.219762 0.215769 0.213404 0.215769 0.213404 0.228620 0.228620 0.00000 1.06837933e-06 -1.39798574e-01 3.03137498e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3553 0.0000 0.3553 -70.1790 -80.6604 -86.6154 0.0001 0.1241 0.0001 8.9726 -1.5088 -7.4638 0.0001 0.1241 0.0001 -0.0007 3.4493 0.0608 -0.0002 6.5655 0.0165 -0.0003 -3.8919 0.0190 1.0251 -6075.3137 -669.2534 -170.3407 -0.0132 18.4830 -0.0132 -0.0023 -0.4607 0.0013 -1131.7729 -1083.9240 -144.1321 -0.0016 -7.5778 -0.0052 0 -543.449343 9.912E-9 4.321E-6 6.6709293,-1.1217631,-5.5491663,0.0000383,0.0922429,0.0000898 C01 [X(C14H18)] 0.0000011 -0.1397986 0.0000003 @ -0.000003024 -0.000002070 -0.000001406 0.000003025 -0.000002068 0.000001383 0.000003650 0.000004026 0.000002122 -0.000003657 0.000004033 -0.000002098 -0.000003243 0.000006822 0.000002703 0.000003311 0.000006824 -0.000002697 0.000001059 0.000005512 -0.000004878 -0.000001024 0.000005551 0.000004852 -0.000002129 -0.000012634 0.000002107 0.000002169 -0.000012458 -0.000002049 -0.000002095 0.000004359 -0.000001928 0.000002242 0.000004214 0.000001925 -0.000019516 0.000003609 -0.000001683 0.000019284 0.000003590 0.000001648 0.000001273 -0.000000284 -0.000001189 0.000000284 0.000000393 0.000002642 -0.000001280 -0.000000291 0.000001209 -0.000000283 0.000000401 -0.000002648 -0.000000364 0.000000820 0.000002627 -0.000000253 -0.000000456 -0.000001171 0.000000355 0.000000819 -0.000002647 0.000000261 -0.000000455 0.000001177 -0.000000023 -0.000000925 0.000000871 -0.000000757 0.000000753 0.000001809 0.000000006 -0.000000924 -0.000000856 0.000000756 0.000000751 -0.000001832 -0.000000563 0.000000599 0.000005251 0.000001595 -0.000006637 0.000002097 0.000000568 0.000000583 -0.000005271 -0.000001599 -0.000006643 -0.000002073 -0.000000995 -0.000003889 -0.000004481 0.000000968 -0.000003928 0.000004486 168.14979999999997 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235024 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13000.inp" -scrdir="/scratch/" chk=000235024-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 000235024 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000021 0.000004 0.009005 0.003452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.737133e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.2727074861 176 408 176 51 51 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.394608 0.000000 1.545324 9.165316 0.000000 9.165314 1.545325 9.869395 0.000000 1.545331 6.872436 2.543816 7.695221 0.000000 6.872436 1.545331 7.695222 2.543816 5.363112 0.000000 2.540843 8.882086 1.547022 9.370522 3.025505 7.461580 0.000000 8.882085 2.540844 9.370523 1.547022 7.461580 3.025505 8.675236 0.000000 2.557015 6.391085 2.905406 6.986859 1.533523 4.935918 2.551203 6.489369 0.000000 6.391084 2.557016 6.986859 2.905406 4.935917 1.533523 6.489368 2.551204 4.104275 0.000000 2.873818 7.445414 2.546722 7.876743 2.539348 6.060260 1.514923 7.160488 1.373627 5.005866 0.000000 7.445413 2.873819 7.876744 2.546722 6.060260 2.539348 7.160488 1.514923 5.005867 1.373628 5.645829 0.000000 3.852051 5.023264 4.326908 5.563767 2.523969 3.611062 3.867665 5.074089 1.431625 2.674600 2.450347 3.609032 0.000000 5.023263 3.852052 5.563767 4.326907 3.611062 2.523969 5.074089 3.867665 2.674600 1.431624 3.609031 2.450348 1.243566 0.000000 1.108562 8.665049 2.175732 9.307447 2.181194 7.122466 2.759725 9.033767 2.916122 6.606772 3.105599 7.610716 4.131853 5.265051 0.000000 1.106645 8.891430 2.194473 9.785958 2.184590 7.384256 3.507277 9.629698 3.501389 7.094474 3.938932 8.238782 4.689418 5.790172 1.781705 0.000000 8.665051 1.108562 9.307451 2.175733 7.122468 2.181193 9.033770 2.759725 6.606774 2.916123 7.610718 3.105600 5.265053 4.131855 9.055380 9.150259 0.000000 8.891430 1.106645 9.785960 2.194473 7.384256 2.184590 9.629698 3.507277 7.094475 3.501390 8.238782 3.938932 5.790172 4.689418 9.150256 9.283927 1.781706 0.000000 2.176092 9.094850 1.108250 9.902537 2.762915 7.686980 2.181630 9.399842 3.155780 7.026619 2.929348 7.928882 4.463997 5.645343 3.088357 2.545060 9.112147 9.717518 0.000000 2.195487 10.242062 1.106404 10.936715 3.509371 8.757720 2.188382 10.438862 3.964685 8.061851 3.485563 8.940859 5.394805 6.635801 2.545066 2.508785 10.403469 10.840885 1.781517 0.000000 9.094846 2.176093 9.902535 1.108250 7.686977 2.762916 9.399839 2.181629 7.026617 3.155780 7.928879 2.929348 5.645341 4.463996 9.112141 9.717515 3.088358 2.545061 10.051565 10.932905 0.000000 10.242062 2.195488 10.936716 1.106405 8.757720 3.509372 10.438862 2.188382 8.061852 3.964686 8.940859 3.485564 6.635801 5.394806 10.403466 10.840884 2.545066 2.508785 10.932909 12.011023 1.781518 0.000000 2.192654 6.429683 3.500129 7.267851 1.106722 4.897194 3.947454 7.226058 2.163902 4.699065 3.335672 5.918407 2.677944 3.527452 2.453332 2.590370 6.819476 6.824479 3.816999 4.356191 7.145647 8.328433 0.000000 2.189884 6.777109 2.916451 7.765806 1.109636 5.345781 3.606346 7.581864 2.163180 5.062709 3.160453 6.233379 2.895435 3.838226 3.090401 2.450346 6.884872 7.252629 2.699788 3.879349 7.888082 8.777703 1.770252 0.000000 6.429685 2.192654 7.267854 3.500129 4.897195 1.106721 7.226059 3.947454 4.699067 2.163901 5.918407 3.335672 3.527453 2.677945 6.819475 6.824481 2.453331 2.590371 7.145651 8.328434 3.817000 4.356191 4.471112 4.684479 0.000000 6.777107 2.189884 7.765805 2.916451 5.345779 1.109637 7.581863 3.606346 5.062709 2.163181 6.233378 3.160454 3.838226 2.895435 6.884868 7.252626 3.090401 2.450345 7.888082 8.777700 2.699788 3.879350 4.684477 5.479344 1.770252 0.000000 3.495548 9.455794 2.193976 9.915238 3.933183 8.108228 1.109027 9.096122 3.337159 7.044779 2.154132 7.591144 4.527934 5.671442 3.820094 4.353461 9.503653 10.264401 2.441214 2.607805 10.032223 10.952327 4.929070 4.317474 7.863877 8.343629 0.000000 2.938183 9.439732 2.190443 9.813775 3.642386 8.000041 1.112367 9.114012 3.192232 6.999508 2.153120 7.613766 4.440186 5.609991 2.727420 3.894875 9.691060 10.177492 3.085947 2.435468 9.734003 10.898003 4.379457 4.416439 7.869044 8.002230 1.767204 0.000000 9.455791 3.495548 9.915238 2.193975 8.108227 3.933183 9.096121 1.109026 7.044779 3.337159 7.591143 2.154131 5.671441 4.527933 9.503649 10.264399 3.820094 4.353461 10.032225 10.952326 2.441213 2.607804 7.863874 8.343629 4.929069 4.317475 9.506907 9.427221 0.000000 9.439733 2.938183 9.813778 2.190442 8.000042 3.642385 9.114014 1.112367 6.999510 3.192232 7.613767 2.153120 5.609992 4.440187 9.691058 10.177493 2.727420 3.894874 9.734008 10.898005 3.085946 2.435468 7.869043 8.002232 4.379456 4.416439 9.427224 9.638236 1.767203 0.000000 3.962433 7.381531 3.541088 7.626270 3.529999 6.110559 2.243989 6.728550 2.129827 4.855378 1.098425 5.234057 2.663709 3.586626 4.094530 5.035354 7.518632 8.269801 3.862631 4.396733 7.708683 8.661241 4.219594 4.098581 6.122892 6.359993 2.506590 2.660343 7.054434 7.138623 0.000000 7.381531 3.962434 7.626272 3.541087 6.110560 3.529999 6.728550 2.243989 4.855380 2.129827 5.234057 1.098425 3.586627 2.663710 7.518631 8.269801 4.094531 5.035355 7.708686 8.661241 3.862630 4.396733 6.122892 6.359994 4.219594 4.098582 7.054436 7.138623 2.506589 2.660344 4.638733 0.000000 C14H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:3,4,7,1,8,2,11,5,12,6,13,14,9,10/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,14)/CRV:7.3,9.3,11.2,12.2,13.3,14.3/rA:32CCCCCCCCC3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s9;s10s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2438638 0.2226586 0.2062420 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= 7260 NPrTT= 36394 LenC2= 6367 LenP2D= 20981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.39D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.168347533295 -543.257263107260 -0.088915573964 -543.440332586570 -0.183069479310 -543.439045103727 0.001287482843 -543.447623087228 -0.008577983501 -543.449262662459 -0.001639575231 -543.449279853527 -0.000017191068 -543.449281021909 -0.000001168382 -543.449342839801 -0.000061817892 -543.449342988615 -0.000000148814 -543.449342970741 0.000000017874 -543.449342993714 -0.000000022973 -543.449342994476 -0.000000000761 -543.449342994529 -0.000000000053 -543.449342994550 -0.000000000021 -543.449342994545 0.000000000005 -543.449342995 16 5.403527989366e+02 -2.830648076471e+03 9.615732270541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095604. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.44D-15 1.01D-09 XBig12= 7.39D+02 2.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.44D-15 1.01D-09 XBig12= 3.76D+02 4.57D+00. 96 vectors produced by pass 2 Test12= 6.44D-15 1.01D-09 XBig12= 1.08D+00 1.05D-01. 96 vectors produced by pass 3 Test12= 6.44D-15 1.01D-09 XBig12= 3.62D-04 2.69D-03. 43 vectors produced by pass 4 Test12= 6.44D-15 1.01D-09 XBig12= 1.97D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 6.44D-15 1.01D-09 XBig12= 1.33D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 6.44D-15 1.01D-09 XBig12= 7.77D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.516 0.000 137.709 0.486 0.000 95.569 493.005 0.000 246.051 4.378 0.000 159.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.600S 2017-12-18T00:52:41.000+01:00 -9.91562 -9.91560 -9.89602 -9.89601 -9.89554 -9.89554 -9.89527 -9.89378 -9.89367 -9.89367 -9.88989 -9.88989 -9.88952 -9.88952 -0.75905 -0.75544 -0.70104 -0.68180 -0.66691 -0.66677 -0.63323 -0.56448 -0.55594 -0.54714 -0.53544 -0.48693 -0.46298 -0.44430 -0.44055 -0.40075 -0.39766 -0.37622 -0.37572 -0.37031 -0.36994 -0.35118 -0.34977 -0.33772 -0.33468 -0.33395 -0.33275 -0.28521 -0.28184 -0.27773 -0.27585 -0.27150 -0.27088 -0.26914 -0.22443 -0.21698 -0.17009 -0.05651 0.00550 0.02433 0.07897 0.09973 0.10559 0.10876 0.10893 0.11396 0.11767 0.11989 0.13166 0.14455 0.14656 0.15017 0.15886 0.16699 0.16738 0.17486 0.17687 0.18573 0.18766 0.19259 0.20057 0.20247 0.20461 0.20858 0.20866 0.21864 0.21870 0.23245 0.23267 0.24964 0.26105 0.27377 0.28056 0.28064 0.29385 0.29824 0.30348 0.30824 0.31671 0.32193 0.32272 0.32825 0.33949 0.34348 0.36037 0.36844 0.37853 0.38157 0.39129 0.39607 0.39845 0.41541 0.41947 0.43091 0.44501 0.45968 0.46233 0.48370 0.48383 0.49432 0.52186 0.52551 0.52674 0.52774 0.53271 0.54661 0.57150 0.61201 0.63831 0.64866 0.66758 0.66984 0.68847 0.72575 0.78883 0.84604 0.87385 0.88181 0.89499 0.94858 0.95448 0.96291 0.96617 0.96929 0.98226 1.01169 1.01369 1.03172 1.05535 1.08646 1.09228 1.10680 1.11779 1.12883 1.13412 1.14317 1.14737 1.17038 1.18464 1.21043 1.21814 1.26767 1.28763 1.30594 1.40987 1.42091 1.42100 1.43092 22.32427 22.49789 22.52723 22.57617 22.60050 22.61075 22.62728 22.65512 22.67862 22.68128 22.68129 22.73991 22.76021 22.87323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.410161 -0.410161 -0.411274 -0.411273 -0.522980 -0.522980 -0.431917 -0.431917 0.351228 0.351228 -0.374970 -0.374970 -0.128597 -0.128596 0.205947 0.205734 0.205946 0.205734 0.204885 0.206887 0.204885 0.206887 0.227661 0.219763 0.227661 0.219762 0.215769 0.213405 0.215770 0.213404 0.228620 0.228620 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 C C C C C C C C C C C C C C 0.001519 0.001519 0.000499 0.000499 -0.075556 -0.075556 -0.002743 -0.002743 0.351228 0.351228 -0.146350 -0.146350 -0.128597 -0.128596 0.00000 4.20340248e-07 -1.39800745e-01 1.24971702e-06 2.76516213e+02 -1.87577671e-05 1.37708829e+02 4.85881068e-01 -4.89014702e-06 9.55686657e+01 -16.3791 -3.0780 -0.0007 0.0003 0.0004 7.0823 15.4713 42.2634 43.8823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3738 42.1948 43.7971 93.5479 133.6487 146.4234 196.8127 226.4665 250.7295 288.9325 321.7173 381.6606 428.0330 443.3458 448.8676 477.6581 514.0020 534.5521 534.9468 544.2199 639.3636 732.1480 773.5866 799.0317 800.6810 840.4498 846.6547 850.2590 867.4735 916.2847 916.3497 923.0188 923.8231 947.8861 968.9239 1050.1235 1066.4248 1075.4924 1076.6033 1088.4726 1101.8610 1106.6969 1130.2785 1130.8390 1169.1159 1169.6499 1236.3311 1236.3549 1248.8809 1261.7407 1289.1584 1304.8455 1307.5008 1333.1069 1334.5358 1336.1548 1342.8309 1345.9005 1346.8931 1354.6411 1362.6156 1451.2292 1452.1033 1458.4231 1458.8166 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