Gaussian 09 GINC-KIMIK2123 CBGUSER 000009090 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.2049 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26256.inp" -scrdir="/scratch/" chk=000009090.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 3 8 3 9 4 5 6 10 11 7 12 13 7 14 15 16 17 9 18 19 20 21 1.8388 1.8102 1.8233 1.8086 1.5309 1.5303 1.5302 1.0987 1.0958 1.53 1.0958 1.0986 1.5298 1.0949 1.0961 1.0961 1.0949 1.5136 1.0957 1.094 1.0955 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 9 9 18 2 2 2 8 8 20 1 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 9 9 9 8 9 2 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 97.1914 96.8095 109.2603 110.7765 111.1893 111.6611 111.6012 102.23 104.9246 110.8454 114.1219 107.8784 111.9256 107.0368 104.9083 114.0535 110.8866 111.9019 107.904 107.0824 106.1941 111.1572 110.6468 111.6689 109.9835 107.2314 106.1787 110.634 111.1801 109.9739 111.6739 107.2407 107.7083 109.1728 109.7126 111.5691 110.951 107.7122 107.1777 109.3773 109.8157 111.6845 110.9744 107.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 4 5 9 18 19 1 4 5 8 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 2 20 21 2 20 21 2 20 21 -8.0588 -131.4782 115.5627 35.483 -85.8219 156.3554 -15.9087 106.9849 -139.2864 40.409 -80.8357 161.0483 -80.7754 163.0275 42.0965 157.1994 41.0024 -79.9286 37.7666 -78.4304 160.6386 80.3616 -42.4278 -163.4004 -157.3625 79.8482 -41.1244 -37.8876 -160.6769 78.3505 -23.474 -145.121 95.8485 94.7511 -26.8959 -145.9264 -147.7522 90.6008 -28.4296 23.7929 -95.502 145.4494 147.9618 28.6669 -90.3817 -94.4836 146.2216 27.173 -0.1893 119.5371 -121.5296 121.1299 -119.1437 -0.2104 -119.9452 -0.2188 118.7145 -50.4672 69.3111 -170.3685 69.3301 -170.8916 -50.5711 -170.56 -50.7817 69.5388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 17614 LenC2= 3610 LenP2D= 12084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.78D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00141 0.00710 0.00773 0.02026 0.02238 0.04002 0.04028 0.04083 0.04300 0.04833 0.04929 0.05032 0.05323 0.05388 0.05636 0.05915 0.06161 0.06602 0.06951 0.07251 0.07416 0.07549 0.08938 0.09163 0.09928 0.10461 0.10957 0.11120 0.11352 0.11850 0.12241 0.15668 0.16884 0.19778 0.20675 0.21492 0.21878 0.24232 0.26952 0.27426 0.28244 0.29718 0.30134 0.32287 0.33835 0.33898 0.34097 0.34157 0.34170 0.34204 0.34262 0.34302 0.34378 0.34406 0.34749 0.37421 RFO step: Lambda=-6.19251499D-09. 1 2 3 0.00113773 0.00000107 0.00000000 0.00000173 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.61246 3.56453 3.63233 3.58293 2.92546 2.92072 2.95128 2.08961 2.08292 2.93055 2.08453 2.09433 2.96929 2.08697 2.08645 2.08688 2.08641 2.89441 2.08372 2.08551 2.08103 2.08604 1.62771 1.70293 1.87360 1.91594 1.94099 1.96928 1.95547 1.80939 1.83249 1.88818 1.95257 1.92885 1.98615 1.87416 1.81087 1.96518 1.88961 1.98477 1.93396 1.87796 1.85329 1.93120 1.93521 1.94706 1.92803 1.87017 1.84153 1.91175 1.95263 1.91858 1.96032 1.87904 1.87367 1.90634 1.86406 1.94859 1.95400 1.91432 1.89641 1.89312 1.86298 1.93915 1.94636 1.92327 -0.56594 -2.71231 1.57881 0.88325 -1.23236 2.98175 0.17596 2.28907 -1.95982 0.40657 -1.70342 2.50772 -1.46907 2.75419 0.69330 2.72527 0.66534 -1.39554 0.60595 -1.45397 2.76832 1.35387 -0.79982 -2.87384 -2.83238 1.29711 -0.77690 -0.70383 -2.85751 1.35165 -0.27704 -2.39267 1.81784 1.75512 -0.36050 -2.43318 -2.41787 1.74969 -0.32299 0.52750 -1.53687 2.66415 2.66831 0.60393 -1.47824 -1.49693 2.72188 0.63972 -0.15444 1.90536 -2.28614 1.95097 -2.27242 -0.18073 -2.25399 -0.19419 1.89750 -0.85959 1.22180 -2.90829 1.22924 -2.97256 -0.81947 -2.89997 -0.81858 1.33451 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00006 0.00001 -0.00005 0.00001 -0.00015 0.00003 -0.00001 0.00015 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00006 0.00003 0.00000 -0.00003 0.00004 -0.00011 -0.00002 0.00007 -0.00006 0.00001 0.00009 0.00029 -0.00009 -0.00004 -0.00004 -0.00007 -0.00005 0.00004 0.00012 -0.00020 0.00007 -0.00006 0.00003 0.00020 0.00024 -0.00025 0.00002 -0.00016 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00019 0.00021 0.00018 -0.00012 -0.00014 -0.00012 -0.00019 -0.00025 -0.00022 0.00012 0.00013 0.00014 0.00076 0.00089 0.00074 0.00077 0.00090 0.00076 0.00079 0.00092 0.00077 0.00081 0.00072 0.00086 0.00083 0.00074 0.00088 0.00084 0.00075 0.00089 -0.00208 -0.00225 -0.00224 -0.00218 -0.00236 -0.00235 -0.00210 -0.00228 -0.00227 -0.00212 -0.00238 -0.00234 -0.00205 -0.00231 -0.00227 -0.00220 -0.00246 -0.00242 0.00259 0.00300 0.00287 0.00280 0.00321 0.00308 0.00285 0.00326 0.00313 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00010 -0.00006 -0.00008 -0.00012 -0.00009 -0.00009 -0.00014 -0.00010 -0.00004 -0.00008 -0.00004 -0.00003 -0.00007 -0.00003 -0.00001 -0.00006 -0.00001 0.00013 0.00012 0.00014 0.00014 0.00013 0.00016 0.00017 0.00016 0.00018 0.00009 0.00005 0.00004 0.00011 0.00007 0.00006 0.00008 0.00005 0.00004 -0.00013 -0.00007 -0.00008 -0.00010 -0.00003 -0.00005 -0.00013 -0.00007 -0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00011 0.00001 -0.00005 0.00000 -0.00006 -0.00001 -0.00015 0.00003 -0.00001 0.00013 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00001 0.00001 -0.00003 0.00004 -0.00010 -0.00003 0.00004 -0.00001 0.00002 0.00008 0.00032 -0.00010 -0.00004 -0.00002 -0.00008 -0.00008 0.00007 0.00014 -0.00022 0.00006 -0.00006 0.00001 0.00017 0.00030 -0.00027 0.00004 -0.00018 -0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00016 0.00017 0.00016 -0.00010 -0.00014 -0.00011 -0.00017 -0.00022 -0.00018 0.00011 0.00010 0.00012 0.00070 0.00078 0.00068 0.00070 0.00078 0.00067 0.00070 0.00078 0.00068 0.00077 0.00064 0.00082 0.00080 0.00067 0.00085 0.00083 0.00069 0.00088 -0.00194 -0.00213 -0.00210 -0.00204 -0.00223 -0.00219 -0.00193 -0.00212 -0.00208 -0.00203 -0.00233 -0.00229 -0.00195 -0.00225 -0.00221 -0.00212 -0.00242 -0.00238 0.00246 0.00294 0.00279 0.00270 0.00318 0.00303 0.00272 0.00319 0.00304 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 3.61257 3.56455 3.63227 3.58293 2.92540 2.92072 2.95113 2.08964 2.08292 2.93068 2.08452 2.09434 2.96930 2.08698 2.08648 2.08687 2.08642 2.89439 2.08372 2.08552 2.08103 2.08604 1.62771 1.70294 1.87363 1.91587 1.94100 1.96930 1.95544 1.80943 1.83239 1.88815 1.95261 1.92883 1.98617 1.87424 1.81119 1.96508 1.88957 1.98475 1.93388 1.87788 1.85336 1.93134 1.93499 1.94712 1.92797 1.87018 1.84170 1.91206 1.95235 1.91863 1.96014 1.87899 1.87369 1.90634 1.86403 1.94861 1.95400 1.91431 1.89642 1.89311 1.86295 1.93916 1.94639 1.92327 -0.56577 -2.71214 1.57896 0.88315 -1.23250 2.98165 0.17579 2.28885 -1.96000 0.40668 -1.70331 2.50784 -1.46837 2.75497 0.69398 2.72596 0.66612 -1.39487 0.60665 -1.45319 2.76900 1.35464 -0.79918 -2.87301 -2.83158 1.29778 -0.77605 -0.70300 -2.85682 1.35253 -0.27898 -2.39480 1.81574 1.75308 -0.36273 -2.43537 -2.41980 1.74757 -0.32507 0.52547 -1.53920 2.66185 2.66636 0.60168 -1.48045 -1.49904 2.71946 0.63733 -0.15198 1.90830 -2.28335 1.95366 -2.26924 -0.17771 -2.25127 -0.19099 1.90054 -0.85961 1.22177 -2.90830 1.22924 -2.97256 -0.81945 -2.89997 -0.81859 1.33453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.005834 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.607664e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 3 8 3 9 4 5 6 10 11 7 12 13 7 14 15 16 17 9 18 19 20 21 1.9116 1.8863 1.9221 1.896 1.5481 1.5456 1.5618 1.1058 1.1022 1.5508 1.1031 1.1083 1.5713 1.1044 1.1041 1.1043 1.1041 1.5317 1.1027 1.1036 1.1012 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 1 1 1 9 9 18 2 2 2 8 8 20 1 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 9 9 9 8 9 2 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 93.2609 97.5708 107.3492 109.7751 111.2107 112.8317 112.0401 103.6703 104.994 108.1845 111.8739 110.5148 113.798 107.3815 103.7551 112.5967 108.2666 113.7187 110.8077 107.5992 106.1857 110.6497 110.8793 111.5585 110.4677 107.1529 105.5117 109.5354 111.8773 109.9267 112.318 107.6611 107.3532 109.2254 106.8025 111.6458 111.9559 109.6826 108.6565 108.4676 106.741 111.105 111.5184 110.1952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 4 5 9 18 19 1 4 5 8 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 2 20 21 2 20 21 2 20 -32.4258 -155.4038 90.4589 50.6065 -70.6089 170.8418 10.0818 131.1538 -112.2894 23.2948 -97.5986 143.6817 -84.1716 157.8035 39.7233 156.1462 38.1214 -79.9588 34.7182 -83.3066 158.6132 77.571 -45.8262 -164.6587 -162.2837 74.3192 -44.5133 -40.3262 -163.7234 77.4441 -15.8732 -137.0897 104.1546 100.5612 -20.6552 -139.411 -138.5335 100.25 -18.5057 30.2237 -88.0564 152.6443 152.8827 34.6025 -84.6967 -85.7676 155.9522 36.653 -8.8489 109.169 -130.9862 111.7821 -130.2 -10.3552 -129.144 -11.1261 108.7187 -49.2509 70.0038 -166.633 70.4302 -170.3152 -46.9519 -166.156 -46.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.2049 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.986210 0.000000 1.838826 1.823275 0.000000 2.778838 2.780009 1.530871 0.000000 2.785175 2.778561 1.530276 2.382819 0.000000 3.311957 4.052921 2.427253 1.530159 2.446491 0.000000 3.313185 4.052277 2.426380 2.446874 1.529989 1.529758 0.000000 1.810229 2.679332 2.737081 3.934926 3.785458 4.868039 4.789604 0.000000 2.689718 1.808602 2.716128 3.676491 3.986040 4.964331 5.114418 1.513558 0.000000 3.743367 2.834202 2.178914 1.098672 2.778392 2.140252 2.961207 4.635492 4.070525 0.000000 2.885543 3.210982 2.217084 1.095792 3.370801 2.189599 3.363820 3.957741 3.636164 1.764455 0.000000 2.895838 3.207739 2.215698 3.370531 1.095755 3.364150 2.189126 3.686617 4.178235 3.842703 4.264137 0.000000 3.749226 2.833815 2.178887 2.778036 1.098645 2.958701 2.140419 4.491526 4.393191 2.732655 3.842748 1.764922 0.000000 4.387010 4.754220 3.330085 2.179338 3.211164 1.094883 2.185365 5.883030 5.824348 2.313231 2.747294 4.183889 3.423663 0.000000 3.251878 4.702868 2.981565 2.173841 3.187993 1.096093 2.165096 4.970773 5.272664 3.000385 2.379286 3.923627 3.902811 1.763860 0.000000 3.249994 4.699100 2.977525 3.185307 2.173521 2.164964 1.096080 4.852068 5.478656 3.902918 3.919344 2.379345 3.001390 2.906269 2.278762 0.000000 4.388862 4.755997 3.330884 3.214323 2.179459 2.185412 1.094863 5.784962 6.021474 3.430502 4.186135 2.745659 2.314904 2.338396 2.904055 1.763938 0.000000 2.404228 2.964123 3.144129 4.555633 3.805891 5.357082 4.965589 1.095703 2.170429 5.193764 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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 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 -88.07213 -88.07142 -9.95120 -9.92764 -9.92751 -9.88963 -9.88770 -9.88225 -9.88178 -7.67610 -7.67521 -5.69939 -5.69854 -5.69448 -5.69356 -5.68436 -5.68351 -0.80941 -0.75644 -0.68163 -0.67013 -0.64649 -0.58422 -0.54131 -0.50419 -0.48137 -0.44107 -0.42851 -0.41714 -0.40534 -0.37834 -0.36132 -0.35572 -0.32279 -0.30940 -0.30474 -0.29673 -0.29587 -0.28830 -0.26840 -0.26036 -0.18901 -0.18364 -0.00890 0.02888 0.05231 0.05336 0.09995 0.10154 0.11141 0.11986 0.12870 0.13558 0.14298 0.14516 0.15541 0.17072 0.19000 0.19149 0.19812 0.20653 0.22608 0.23663 0.26050 0.27218 0.27571 0.27897 0.27972 0.28683 0.29608 0.30094 0.31012 0.32369 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2.994606 4.509068 3.236314 5.126349 4.386929 1.102656 2.192661 5.104842 4.892522 2.588593 3.902038 6.096749 5.500895 4.258453 5.206672 0.000000 2.445298 3.788380 3.754292 5.018738 4.523312 5.795701 5.425426 1.103604 2.197253 5.743496 5.005683 4.119728 5.305963 6.847075 5.903003 5.151954 6.406808 1.803750 0.000000 3.039069 2.475951 3.389440 4.316718 4.663912 5.629480 5.746169 2.184804 1.101232 4.676246 4.120571 4.730038 5.098335 6.492754 5.934840 5.910331 6.731115 3.103805 2.479028 0.000000 3.760263 2.453394 3.752460 5.040578 4.540968 6.216442 5.920095 2.192003 1.103886 5.264122 5.213786 4.303996 4.786754 7.043284 6.726653 6.130887 6.750448 2.481760 2.669992 1.808479 0.000000 1.9625717 0.9577289 0.8069743 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 17614 LenC2= 3593 LenP2D= 11967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.74D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1069.29406045761 -1069.34290520565 -0.048844748040 -1069.50138290007 -0.158477694415 -1069.50242727005 -0.001044369982 -1069.50738476796 -0.004957497911 -1069.50744101929 -0.000056251330 -1069.50746540888 -0.000024389585 -1069.50772205555 -0.000256646674 -1069.50772222494 -0.000000169392 -1069.50772222875 -0.000000003804 -1069.50772229506 -0.000000066310 -1069.50772229676 -0.000000001705 -1069.50772229680 -0.000000000042 -1069.50772229682 -0.000000000016 -1069.50772229682 0.000000000002 -1069.50772230 15 1.066648822624e+03 -3.855983254740e+03 1.055357927206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62191367e-01 -3.63460168e-02 -7.59810186e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015878189 -0.035969851 -0.016887065 -0.005066282 0.036858373 0.021670899 0.017995402 0.010863248 0.000854004 0.006322074 0.002709345 -0.012962796 0.004424287 0.000580517 0.013736878 0.008202444 -0.003835421 -0.012999141 0.008232305 -0.008174202 0.008409760 -0.020848198 -0.001804831 0.008899885 -0.017973777 -0.004688801 -0.011950183 -0.004765486 0.005442260 0.003622805 -0.005317252 -0.000491890 -0.002503033 -0.005515700 -0.001418403 0.001955243 -0.003976382 0.007451066 0.000878000 0.004682744 0.002722685 -0.003315780 0.000908166 -0.004306085 -0.004091473 0.000499851 -0.005430241 0.001796666 0.004770121 0.001045959 0.003992870 -0.002495015 0.002193947 0.005321989 -0.001298736 -0.005348034 -0.005205773 -0.000688631 -0.002522584 -0.005737752 -0.003970126 0.004122946 0.004513998 0.036858373 0.010204391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.52229825603 -1069.52237795670 -0.000079700678 -1069.52237795186 0.000000004843 -1069.52216422170 0.000213730162 -1069.52216445123 -0.000000229533 -1069.52216437613 0.000000075098 -1069.52216458940 -0.000000213265 -1069.52216459201 -0.000000002609 -1069.52216459213 -0.000000000121 -1069.52216459212 0.000000000010 -1069.52216459213 -0.000000000014 -1069.52216459 11 1.065827497728e+03 -3.822984437553e+03 1.039407157841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -88.076612 -88.072449 -9.961652 -9.935987 -9.932488 -9.897875 -9.896408 -9.892544 -9.890473 -7.677545 -7.673181 -5.700754 -5.696765 -5.696721 -5.692203 -5.686264 -5.681750 -0.785027 -0.740667 -0.661532 -0.657957 -0.643344 -0.581923 -0.534241 -0.507905 -0.475479 -0.435758 -0.418509 -0.412646 -0.396031 -0.375707 -0.357287 -0.349046 -0.319734 -0.306134 -0.300098 -0.297607 -0.296114 -0.285828 -0.274139 -0.258295 -0.191921 -0.184822 -0.028698 0.012226 0.023810 0.032868 0.089890 0.099703 0.103380 0.113535 0.117817 0.130151 0.138035 0.143527 0.152266 0.165463 0.181251 0.183594 0.199360 0.205153 0.222773 0.233166 0.259202 0.263592 0.266234 0.275720 0.280224 0.290134 0.293102 0.299373 0.309684 0.318492 0.321803 0.346034 0.368759 0.394369 0.408995 0.429042 0.435856 0.447823 0.471800 0.491234 0.507524 0.520515 0.557310 0.566807 0.632761 0.643950 0.654102 0.689040 0.724733 0.754385 0.853339 0.882635 0.911786 0.929636 0.947448 0.955126 1.001723 1.012118 1.052110 1.053819 1.079944 1.108841 1.137701 1.150803 1.168692 1.181240 1.253177 1.263493 1.294344 1.478945 5.136552 5.164193 5.177166 5.181311 5.237670 5.262340 7.400577 7.455912 22.458327 22.497628 22.593021 22.607377 22.621468 22.659490 22.686230 191.637066 191.702089 121.096190 121.096258 15.960576 15.957526 15.957586 15.957328 15.957226 15.958841 15.958433 18.392806 18.393115 17.453513 17.453359 17.459301 17.459937 17.473438 17.473935 1.474309 1.438329 1.971532 1.727594 1.409724 1.789659 1.640141 1.351541 1.498549 0.957828 1.233185 1.060295 1.159989 1.023748 1.199455 1.190322 1.325981 1.558643 1.334060 1.516693 1.293895 1.523068 1.149452 1.858111 1.883952 1.884324 1.956598 1.921338 2.220476 1.961045 1.124403 1.054967 1.147620 1.220934 1.216440 1.188661 1.198585 1.204308 1.291254 1.274578 1.262295 1.085924 1.315054 1.336601 1.277822 1.457906 1.302994 1.355298 1.316672 1.315661 1.316976 1.341892 1.403342 1.539374 1.435549 1.640829 1.326849 1.159896 1.491593 1.558007 2.587313 2.835774 2.596662 2.480261 2.268862 2.411580 2.312855 2.299609 1.896073 2.331502 2.312866 2.570878 2.604180 2.637312 2.412102 2.407853 3.031581 2.780981 2.896831 3.187174 3.173476 3.015049 3.140695 3.009979 2.667763 2.874280 2.621522 2.727977 2.729983 2.725301 2.615843 2.749786 2.776057 2.697390 2.991395 2.837420 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-0.83004 -1.02011 0.80383 0.84621 -0.01500 0.19471 0.47131 -0.73347 -1.02270 0.42354 0.46798 0.02392 0.20804 1.10847 0.88363 0.05265 2.02374 0.21769 -1.18716 0.08801 -0.29998 0.01525 0.29989 0.00273 -0.00183 0.08045 0.19477 -0.05747 -0.06494 -0.15693 -0.12894 -0.01809 -0.10246 0.07012 -0.08141 0.04263 -0.01359 0.01464 -0.03051 -0.02559 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22732 0.97813 1.00818 1.07226 0.87284 1.79259 1.79654 1.80560 0.21220 0.21191 0.21026 0.62006 0.66636 0.78603 0.44672 0.55048 0.78620 0.74106 1.22733 0.97803 1.00829 1.07315 0.85541 1.78745 1.79495 1.81233 0.21290 0.21228 0.20906 0.55578 0.64495 0.87426 0.29582 0.53385 0.94710 1.17467 0.81386 0.70643 0.82958 0.83263 0.74684 0.88501 0.14467 0.21052 0.15650 1.17432 0.81418 0.72483 0.62470 0.83756 0.91138 0.90167 0.03753 0.21151 0.18609 1.17435 0.81415 0.72791 0.58792 0.85841 0.91515 0.86958 0.05861 0.22842 0.12315 1.17432 0.81429 0.72465 0.61635 0.88076 0.90207 0.86328 0.13547 0.19055 0.11392 1.17432 0.81426 0.72464 0.61962 0.87558 0.91448 0.85842 0.13154 0.19588 0.11310 1.17436 0.81421 0.72056 0.74931 0.83413 0.88184 0.91783 0.18475 0.12392 0.21723 1.17437 0.81422 0.72197 0.74475 0.85194 0.82290 0.95564 0.16566 0.08357 0.28570 0.51234 0.24946 0.51228 0.23601 0.51362 0.24059 0.51080 0.26705 0.51568 0.27122 0.51579 0.25566 0.51422 0.25343 0.51500 0.27313 0.50917 0.22303 0.50743 0.23016 0.50971 0.21491 0.50809 0.23398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S C C C C C C C H H H H H H H H H H H H 0.215262 0.235994 -0.500718 -0.423783 -0.357645 -0.415655 -0.421834 -0.618134 -0.620717 0.238200 0.251714 0.245792 0.222146 0.213097 0.228545 0.232353 0.211867 0.267802 0.262409 0.275378 0.257927 0.00000 -1.50869253e-01 -2.20525816e-01 3.01649401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3835 -0.5605 0.7667 1.0242 -60.7102 -74.5383 -71.0786 3.7509 -1.1917 -1.2174 8.0655 -5.7626 -2.3029 3.7509 -1.1917 -1.2174 14.9501 -13.7663 31.8185 16.7147 -6.0561 10.7138 15.2640 -4.3116 11.5468 1.2802 -1258.6470 -556.8414 -329.4495 36.4249 5.2673 44.7451 -3.3644 -1.1523 -9.8356 -301.8050 -275.9016 -151.3237 1.8742 -2.0167 9.5484 0 -1069.5221646 5.444E-9 1.016E-5 5.9964789,-4.2843568,-1.7121221,2.7886689,-0.886024,-0.905133 C01 [X(C7H12S2)] -0.1508693 -0.2205258 0.3016494 @ -0.000013838 -0.000007597 -0.000005253 0.000010848 0.000006456 0.000007198 -0.000002212 0.000029574 0.000012266 0.000007999 -0.000013091 -0.000007563 0.000001802 -0.000034019 -0.000014668 -0.000016031 -0.000006141 0.000018298 0.000001389 -0.000002057 -0.000012838 -0.000004446 0.000016101 -0.000003445 0.000003109 0.000009073 0.000008388 0.000006397 0.000002857 0.000003260 -0.000002153 -0.000001098 0.000002020 -0.000003440 -0.000003879 -0.000002293 0.000009161 -0.000004270 0.000007019 0.000008213 -0.000007235 0.000005074 -0.000007283 -0.000009658 -0.000015747 0.000005416 -0.000013687 -0.000008055 0.000002588 -0.000007889 -0.000007791 -0.000002393 0.000002449 0.000001703 -0.000008340 0.000011305 -0.000000594 -0.000000398 0.000017509 0.000004944 0.000003614 0.000015295 0.000008077 148.2049 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000009090 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.2049 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28751.inp" -scrdir="/scratch/" chk=000009090-Freq.chk nprocshared=8 mem=21GB #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 000009090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000544 0.000104 0.117478 0.037437 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.104282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.2276463295 130 288 130 43 43 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 21 21 21 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 0 148.2049 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088748 0.000000 1.911632 1.922144 0.000000 2.837849 2.898355 1.548086 0.000000 2.860258 2.883242 1.545580 2.432352 0.000000 3.422712 4.193055 2.467115 1.561750 2.485390 0.000000 3.328711 4.183621 2.435887 2.505208 1.550780 1.571280 0.000000 1.886269 2.792624 2.760901 4.138002 3.508957 4.961392 4.553015 0.000000 2.761773 1.896005 2.872244 4.096972 3.898784 5.291843 5.141753 1.531654 0.000000 3.780278 2.877178 2.165121 1.105773 2.844616 2.207308 3.101862 4.790050 4.445762 0.000000 2.870614 3.296590 2.209739 1.102235 3.400510 2.245710 3.398618 4.288502 4.184070 1.779286 0.000000 2.960564 3.235846 2.217162 3.419722 1.103084 3.444562 2.235601 3.171155 3.821944 3.891797 4.282002 0.000000 3.818518 2.905524 2.165842 2.790032 1.108271 2.953954 2.203236 4.229989 4.298127 2.761062 3.850787 1.784470 0.000000 4.500590 4.838469 3.331436 2.207985 3.185553 1.104377 2.227965 5.969780 6.162634 2.367965 2.862989 4.201862 3.325060 0.000000 3.461856 4.905948 3.099108 2.210702 3.298670 1.104099 2.213873 5.228554 5.724522 3.041045 2.422441 4.103088 3.954002 1.777050 0.000000 3.127706 4.741740 2.909271 3.166812 2.183986 2.207090 1.104330 4.442715 5.328622 3.975825 3.844567 2.441352 3.078823 3.008026 2.342372 0.000000 4.412039 4.955802 3.385732 3.344727 2.213573 2.237300 1.104083 5.509503 6.060351 3.692415 4.300478 2.768883 2.443370 2.403483 2.905114 1.782796 0.000000 2.478633 3.085539 2.994605 4.509067 3.236314 5.126349 4.386930 1.102655 2.192660 5.104842 4.892521 2.588593 3.902037 6.096749 5.500894 4.258454 5.206672 0.000000 2.445298 3.788380 3.754292 5.018737 4.523312 5.795700 5.425426 1.103604 2.197253 5.743497 5.005683 4.119728 5.305963 6.847075 5.903002 5.151954 6.406809 1.803750 0.000000 3.039069 2.475952 3.389441 4.316718 4.663912 5.629480 5.746170 2.184804 1.101232 4.676246 4.120571 4.730039 5.098335 6.492754 5.934840 5.910331 6.731116 3.103804 2.479028 0.000000 3.760263 2.453394 3.752460 5.040578 4.540968 6.216442 5.920096 2.192004 1.103886 5.264122 5.213786 4.303996 4.786754 7.043284 6.726653 6.130888 6.750449 2.481760 2.669993 1.808479 0.000000 C7H12S2 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 0 148.2049 AuxInfo=1/0/N:6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:21SSCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9625721 0.9577289 0.8069743 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= 3741 NPrTT= 17614 LenC2= 3593 LenP2D= 11967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.74D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1069.32529214210 -1069.36129289466 -0.036000752556 -1069.51140340519 -0.150110510528 -1069.51373504745 -0.002331642260 -1069.52211818270 -0.008383135256 -1069.52225523450 -0.000137051798 -1069.52229321327 -0.000037978766 -1069.52229442308 -0.000001209812 -1069.52216688435 0.000127538729 -1069.52216714206 -0.000000257710 -1069.52216708264 0.000000059417 -1069.52216719874 -0.000000116099 -1069.52216720007 -0.000000001329 -1069.52216720035 -0.000000000277 -1069.52216720035 -0.000000000007 -1069.52216720032 0.000000000036 -1069.52216720 16 1.065827432767e+03 -3.822984398429e+03 1.039407152133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387111. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.44D+02 4.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 2.42D+01 9.32D-01. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.17D-01 7.04D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 6.56D-05 9.16D-04. 32 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 3.05D-09 5.60D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 1.49D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.538 2.672 99.214 3.013 -1.613 81.360 207.411 5.744 193.450 10.247 -11.987 135.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451S 2017-04-16T21:36:26.000+02:00 -88.07661 -88.07245 -9.96165 -9.93599 -9.93249 -9.89787 -9.89641 -9.89254 -9.89048 -7.67754 -7.67319 -5.70075 -5.69677 -5.69672 -5.69221 -5.68626 -5.68175 -0.78503 -0.74067 -0.66153 -0.65796 -0.64334 -0.58192 -0.53424 -0.50790 -0.47548 -0.43576 -0.41851 -0.41265 -0.39603 -0.37571 -0.35729 -0.34905 -0.31973 -0.30614 -0.30010 -0.29761 -0.29611 -0.28583 -0.27414 -0.25829 -0.19192 -0.18483 -0.02870 0.01223 0.02382 0.03286 0.08989 0.09971 0.10338 0.11353 0.11782 0.13016 0.13804 0.14352 0.15227 0.16546 0.18125 0.18359 0.19936 0.20515 0.22278 0.23316 0.25920 0.26359 0.26624 0.27572 0.28023 0.29014 0.29310 0.29937 0.30968 0.31850 0.32181 0.34603 0.36876 0.39435 0.40899 0.42904 0.43586 0.44783 0.47180 0.49124 0.50751 0.52052 0.55733 0.56681 0.63274 0.64396 0.65411 0.68905 0.72475 0.75439 0.85330 0.88262 0.91178 0.92963 0.94744 0.95512 1.00171 1.01212 1.05211 1.05384 1.07994 1.10885 1.13769 1.15080 1.16869 1.18124 1.25317 1.26349 1.29434 1.47895 5.13656 5.16421 5.17718 5.18134 5.23766 5.26234 7.40057 7.45591 22.45833 22.49762 22.59302 22.60737 22.62146 22.65949 22.68623 191.63706 191.70209 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 S S C C C C C C C H H H H H H H H H H H H 0.215288 0.235837 -0.500520 -0.423811 -0.357576 -0.415544 -0.422091 -0.618321 -0.620581 0.238183 0.251710 0.245806 0.222119 0.213088 0.228531 0.232422 0.211913 0.267836 0.262420 0.275366 0.257925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S C C C C C C C 0.215288 0.235837 -0.500520 0.066082 0.110350 0.026075 0.022244 -0.088065 -0.087290 0.00000 1.42386792e-01 2.09461972e-01 3.13325466e-01 1.27537872e+02 2.67181199e+00 9.92137424e+01 3.01343842e+00 -1.61269934e+00 8.13598986e+01 -20.5909 -4.0793 -0.0019 0.0003 0.0024 16.2877 47.7618 55.3074 139.5226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4813 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