Gaussian 09 GINC-KIMIK2034 CBGUSER 000277907 EM64L-G09RevD.01 25-Mar-2018 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 260.22699999999986 0 1 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11294.inp" -scrdir="/scratch/" chk=000277907.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 000277907 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 32 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 3 5 13 5 12 32 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 12 30 31 14 15 17 33 18 34 17 18 19 35 36 37 38 39 1.4532 1.442 1.7465 1.7155 1.3716 1.3063 1.0295 1.5334 1.533 1.1075 1.1084 1.5347 1.1075 1.1081 1.5353 1.1079 1.1082 1.533 1.109 1.1076 1.5106 1.1092 1.1122 1.5082 1.1132 1.1125 1.3996 1.4008 1.3956 1.0964 1.3936 1.0972 1.4051 1.407 1.4921 1.0879 1.088 1.099 1.1014 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 4 4 10 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 37 37 38 1 1 1 1 1 1 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 13 5 13 13 12 4 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 11 14 15 15 17 33 33 18 34 34 18 19 19 16 35 35 16 36 36 37 38 39 38 39 39 118.6921 101.3001 110.2398 109.6707 110.7994 104.8866 123.1561 112.0118 120.3667 120.7936 113.2562 109.7995 109.0439 109.8156 109.0351 105.5992 113.2289 109.7069 108.8921 109.9662 109.1131 105.6459 113.1449 109.1054 109.9915 108.9506 109.6983 105.6703 113.3475 109.0734 110.1512 108.3779 110.0352 105.5381 111.865 110.8393 109.3132 109.1149 110.1606 105.3473 115.9674 108.8527 108.4485 108.5354 108.718 105.8539 114.706 125.2344 120.0584 120.3674 119.7624 119.8698 120.1686 120.0524 119.779 120.2387 119.885 119.8756 119.5986 120.2612 120.1361 120.0863 119.7904 120.1233 120.0367 119.8937 120.0696 112.5022 110.6141 112.552 106.9664 106.8901 106.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 3 3 13 13 2 2 3 3 5 5 12 12 5 5 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 5 5 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 4 32 4 32 4 32 14 15 14 15 14 15 1 32 10 11 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 4 11 4 11 4 11 4 10 4 10 4 10 17 33 17 33 18 34 18 34 16 35 16 35 16 36 16 36 14 35 14 35 15 36 15 36 37 38 39 37 38 39 -177.6652 31.0681 56.0807 -95.1859 -62.9467 145.7866 -174.1284 5.6448 -40.7015 139.0718 77.5643 -102.6624 -167.9065 -16.7785 -177.5179 2.8809 65.1925 -58.0674 -173.241 -57.9605 178.7795 63.606 -173.2138 63.5262 -51.6473 -66.6318 171.9128 56.4331 56.5124 -64.943 179.5773 171.7696 50.3142 -65.1655 -85.8387 153.3244 37.9328 37.2782 -83.5587 161.0497 152.7189 31.882 -83.5095 86.286 -35.7392 -151.428 -152.1714 85.8033 -29.8855 -36.9409 -158.9662 85.345 68.6197 -54.0592 -168.7813 -170.1515 67.1696 -47.5526 -55.2151 -177.894 67.3838 112.6628 -67.7136 -124.3286 55.2951 -9.1375 170.4862 179.1812 -0.4002 -57.9731 122.4455 56.7243 -122.8571 179.3996 -0.6702 -0.3734 179.5568 -179.3785 0.3155 0.3959 -179.9101 0.0949 -179.9394 -179.8355 0.1302 -0.1393 179.8715 -179.8333 0.1774 0.1614 -179.8041 179.4318 -0.5338 -0.1393 179.85 -179.4105 0.5787 149.9956 -90.4472 29.1616 -30.738 88.8192 -151.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10929 LenP2D= 34131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00384 0.00527 0.00538 0.00652 0.00832 0.00857 0.01157 0.01515 0.01553 0.01868 0.02032 0.02074 0.02089 0.02108 0.02121 0.02132 0.02172 0.02212 0.02461 0.02650 0.03461 0.03728 0.04218 0.04572 0.04652 0.04713 0.04958 0.05455 0.05574 0.05905 0.06282 0.07065 0.07157 0.07308 0.07893 0.08595 0.08681 0.08700 0.08772 0.08882 0.09184 0.10125 0.10187 0.10414 0.11292 0.12465 0.12533 0.12600 0.13013 0.13995 0.15259 0.15836 0.15967 0.15996 0.16001 0.16002 0.16012 0.16109 0.16591 0.17960 0.18377 0.21853 0.22010 0.22587 0.23068 0.23725 0.24145 0.24803 0.25002 0.25154 0.26856 0.27893 0.28501 0.28668 0.29238 0.29424 0.30707 0.31676 0.31879 0.32350 0.32446 0.32466 0.32710 0.32730 0.32783 0.32803 0.32823 0.32850 0.32869 0.32935 0.33307 0.33542 0.33745 0.33796 0.33991 0.34081 0.34243 0.35049 0.35062 0.41308 0.41833 0.44654 0.45012 0.45150 0.45651 0.45841 0.48313 0.54450 0.73874 0.96595 RFO step: Lambda=-1.39562907D-07. 1 2 3 0.00269413 0.00000253 0.00000000 0.00000153 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.08009 3.07388 3.68435 3.54143 2.61675 2.49846 1.97836 2.92438 2.92143 2.09852 2.09528 2.93073 2.09763 2.09411 2.94283 2.09373 2.09430 2.91870 2.09326 2.09481 2.86105 2.09729 2.08644 2.87917 2.10211 2.10822 2.65158 2.65230 2.66919 2.06782 2.66762 2.06855 2.68361 2.68512 2.86822 2.07119 2.07121 2.08586 2.09256 2.08567 2.13075 1.76746 1.91586 1.95845 1.89009 1.76522 2.08893 1.93305 1.79556 2.06548 2.01875 1.89509 1.89660 1.89795 1.89434 1.85430 2.00485 1.91490 1.88449 1.90562 1.89389 1.85396 2.00557 1.89005 1.92162 1.88039 1.90247 1.85760 2.00149 1.89989 1.91054 1.86945 1.92372 1.85233 1.99684 1.89656 1.91339 1.91614 1.86401 1.87304 2.04571 1.90423 1.89674 1.88119 1.89131 1.83307 2.02365 2.11939 2.13989 2.06360 2.06048 2.15878 2.05123 2.10167 2.13009 2.05229 2.10265 2.12797 2.07308 2.10576 2.10429 2.11590 2.08149 2.08580 2.11502 2.08206 2.08610 1.94745 1.93322 1.94764 1.87201 1.88762 1.87248 2.89437 0.67072 0.59427 -1.62937 -1.41656 2.64298 -2.74628 0.36861 -0.38129 2.73360 1.67980 -1.48849 -2.81923 -0.75319 -3.08940 0.02853 1.11993 -1.03425 -3.04763 -1.01854 3.11047 1.09709 -3.02836 1.10064 -0.91274 -1.08354 3.09678 1.07234 1.05340 -1.04946 -3.07390 3.06354 0.96068 -1.06376 -1.43955 2.75031 0.73270 0.71958 -1.37375 2.89183 2.73316 0.63983 -1.37778 1.37108 -0.77695 -2.81904 -2.80394 1.33122 -0.71088 -0.79496 -2.94298 1.29810 1.09935 -1.04372 -3.03338 -3.07367 1.06644 -0.92322 -1.06591 3.07419 1.08454 1.98053 -1.13710 -2.16525 1.00031 -0.13990 3.02566 -3.07216 0.04418 -0.91730 2.19903 1.05780 -2.10905 3.11861 -0.00256 0.00534 -3.11583 -3.11648 0.00045 -0.00316 3.11378 0.00162 -3.13758 3.12243 -0.01676 -0.00605 3.13182 -3.12260 0.01526 -0.01032 3.12887 3.12013 -0.02387 0.01260 -3.12525 -3.11785 0.02748 2.62184 -1.57709 0.50787 -0.53110 1.55316 -2.64507 0.00003 -0.00006 -0.00008 -0.00005 0.00017 0.00009 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00006 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00005 -0.00003 0.00007 -0.00018 0.00002 -0.00023 0.00012 -0.00014 -0.00019 0.00008 -0.00017 0.00010 -0.00018 0.00009 -0.00016 0.00009 -0.00024 0.00001 0.00027 -0.00008 0.00035 0.00000 0.00005 0.00024 -0.00020 -0.00001 -0.00028 -0.00029 0.00008 0.00007 0.00001 -0.00018 0.00005 -0.00014 0.00011 0.00012 0.00007 0.00008 -0.00067 -0.00068 -0.00067 -0.00063 -0.00063 -0.00062 0.00015 -0.00008 -0.00107 -0.00062 0.00066 0.00013 -0.00020 0.00004 0.00002 -0.00003 -0.00003 0.00008 0.00000 -0.00001 0.00017 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00004 -0.00007 0.00000 -0.00005 0.00004 0.00008 -0.00006 0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00007 -0.00024 -0.00018 0.00006 0.00012 0.00017 -0.00035 -0.00002 0.00000 0.00014 -0.00030 0.00007 0.00000 0.00003 0.00014 0.00008 0.00002 -0.00007 0.00010 0.00008 -0.00018 0.00005 -0.00039 0.00023 -0.00007 0.00007 0.00011 0.00009 0.00017 -0.00007 -0.00007 -0.00006 -0.00003 0.00004 -0.00039 -0.00021 0.00009 0.00024 0.00014 0.00017 -0.00003 0.00000 -0.00009 -0.00001 -0.00003 0.00019 -0.00025 0.00035 -0.00010 0.00022 -0.00001 -0.00021 0.00012 -0.00004 -0.00008 0.00010 -0.00010 0.00000 -0.00007 0.00005 0.00002 0.00002 -0.00005 0.00003 0.00004 -0.00004 0.00000 -0.00005 -0.00005 -0.00004 0.00002 0.00008 0.00005 -0.00258 -0.00275 -0.00253 -0.00270 -0.00279 -0.00295 -0.00146 -0.00129 -0.00141 -0.00124 -0.00121 -0.00104 0.00031 0.00040 0.00002 0.00050 0.00034 0.00027 0.00020 0.00045 0.00039 0.00031 0.00032 0.00026 0.00018 -0.00087 -0.00087 -0.00107 -0.00097 -0.00097 -0.00117 -0.00078 -0.00078 -0.00098 0.00016 0.00018 0.00020 0.00015 0.00016 0.00019 0.00015 0.00016 0.00019 0.00102 0.00114 0.00101 0.00111 0.00123 0.00110 0.00131 0.00143 0.00129 -0.00044 -0.00040 -0.00058 -0.00046 -0.00042 -0.00060 -0.00046 -0.00041 -0.00060 -0.00027 -0.00075 -0.00063 -0.00111 -0.00024 -0.00072 0.00004 0.00054 0.00001 0.00051 0.00021 0.00071 0.00013 0.00008 -0.00005 -0.00010 -0.00015 -0.00017 0.00004 0.00001 0.00002 0.00007 0.00007 0.00012 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00108 -0.00112 -0.00112 -0.00109 -0.00112 -0.00112 3.08024 3.07380 3.68328 3.54081 2.61742 2.49859 1.97816 2.92441 2.92145 2.09850 2.09526 2.93081 2.09763 2.09410 2.94300 2.09369 2.09429 2.91871 2.09327 2.09482 2.86107 2.09725 2.08640 2.87909 2.10211 2.10817 2.65163 2.65238 2.66913 2.06784 2.66755 2.06856 2.68359 2.68513 2.86823 2.07120 2.07122 2.08585 2.09255 2.08564 2.13082 1.76722 1.91569 1.95851 1.89021 1.76539 2.08859 1.93303 1.79556 2.06562 2.01845 1.89516 1.89660 1.89799 1.89448 1.85438 2.00486 1.91484 1.88459 1.90570 1.89371 1.85401 2.00518 1.89027 1.92156 1.88046 1.90258 1.85769 2.00166 1.89982 1.91048 1.86939 1.92370 1.85237 1.99645 1.89636 1.91348 1.91638 1.86415 1.87320 2.04568 1.90423 1.89665 1.88118 1.89128 1.83327 2.02341 2.11974 2.13979 2.06382 2.06046 2.15858 2.05135 2.10163 2.13001 2.05239 2.10255 2.12797 2.07301 2.10581 2.10431 2.11592 2.08143 2.08583 2.11506 2.08202 2.08610 1.94740 1.93317 1.94760 1.87203 1.88770 1.87252 2.89178 0.66798 0.59174 -1.63207 -1.41935 2.64003 -2.74774 0.36732 -0.38270 2.73236 1.67859 -1.48953 -2.81891 -0.75279 -3.08938 0.02903 1.12027 -1.03398 -3.04744 -1.01808 3.11085 1.09740 -3.02804 1.10090 -0.91256 -1.08442 3.09591 1.07127 1.05243 -1.05043 -3.07507 3.06276 0.95990 -1.06474 -1.43938 2.75049 0.73291 0.71973 -1.37359 2.89202 2.73331 0.63999 -1.37759 1.37210 -0.77580 -2.81804 -2.80283 1.33245 -0.70978 -0.79365 -2.94156 1.29940 1.09892 -1.04412 -3.03395 -3.07413 1.06602 -0.92382 -1.06637 3.07378 1.08395 1.98026 -1.13785 -2.16588 0.99920 -0.14014 3.02494 -3.07212 0.04472 -0.91730 2.19954 1.05802 -2.10833 3.11875 -0.00247 0.00529 -3.11593 -3.11662 0.00028 -0.00312 3.11379 0.00164 -3.13751 3.12250 -0.01664 -0.00605 3.13182 -3.12257 0.01530 -0.01030 3.12884 3.12014 -0.02391 0.01258 -3.12528 -3.11787 0.02745 2.62076 -1.57821 0.50675 -0.53218 1.55203 -2.64619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000019 0.008743 0.002694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358663e-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 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 3 5 13 5 12 32 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 12 30 31 14 15 17 33 18 34 17 18 19 35 36 37 38 39 1.6299 1.6266 1.9497 1.874 1.3847 1.3221 1.0469 1.5475 1.546 1.1105 1.1088 1.5509 1.11 1.1082 1.5573 1.108 1.1083 1.5445 1.1077 1.1085 1.514 1.1098 1.1041 1.5236 1.1124 1.1156 1.4032 1.4035 1.4125 1.0942 1.4116 1.0946 1.4201 1.4209 1.5178 1.096 1.096 1.1038 1.1073 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 4 4 10 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 37 37 38 1 1 1 1 1 1 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 13 5 13 13 12 4 32 32 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 11 14 15 15 17 33 33 18 34 34 18 19 19 16 35 35 16 36 36 37 38 39 38 39 39 122.0828 101.2682 109.7709 112.2111 108.2943 101.1397 119.687 110.7557 102.8782 118.3434 115.6658 108.5805 108.6671 108.7447 108.5375 106.2437 114.8692 109.7159 107.9731 109.1838 108.5117 106.2242 114.9109 108.2917 110.1008 107.7384 109.0032 106.4329 114.6768 108.8558 109.4661 107.1113 110.2213 106.1306 114.4107 108.6649 109.629 109.7869 106.7997 107.3171 117.2107 109.1045 108.6752 107.7842 108.3642 105.0275 115.9468 121.4319 122.6066 118.2353 118.0566 123.689 117.527 120.4171 122.0452 117.5878 120.4731 121.9235 118.7786 120.6514 120.5669 121.2321 119.2605 119.5073 121.1817 119.2933 119.5247 111.5809 110.7656 111.5915 107.2583 108.1526 107.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 3 3 13 13 2 2 3 3 5 5 12 12 5 5 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 18 18 19 19 17 17 19 19 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 5 5 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 4 32 4 32 4 32 14 15 14 15 14 15 1 32 10 11 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 4 11 4 11 4 11 4 10 4 10 4 10 17 33 17 33 18 34 18 34 16 35 16 35 16 36 16 36 14 35 14 35 15 36 15 36 37 38 39 37 38 165.8351 38.4297 34.0493 -93.356 -81.1628 151.4318 -157.3503 21.1199 -21.8464 156.6238 96.2457 -85.2841 -161.5297 -43.1546 -177.0096 1.6348 64.1672 -59.2584 -174.6165 -58.3578 178.2166 62.8585 -173.5123 63.0622 -52.2959 -62.0824 177.4322 61.4404 60.3555 -60.1298 -176.1217 175.5282 55.0428 -60.949 -82.48 157.5813 41.9809 41.2287 -78.71 165.6896 156.5983 36.6596 -78.9408 78.5568 -44.5157 -161.5193 -160.6541 76.2733 -40.7302 -45.5479 -168.6205 74.3759 62.9884 -59.8008 -173.7996 -176.1085 61.1023 -52.8965 -61.0724 176.1384 62.1396 113.4759 -65.151 -124.0594 57.3137 -8.0157 173.3574 -176.0217 2.5312 -52.5577 125.9953 60.6076 -120.8395 178.6834 -0.1465 0.3059 -178.5239 -178.561 0.0261 -0.1809 178.4062 0.0926 -179.77 178.9021 -0.9605 -0.3464 179.4399 -178.9117 0.8746 -0.5911 179.2712 178.7702 -1.3675 0.7221 -179.0637 -178.6398 1.5745 150.2206 -90.3606 29.0989 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453172 0.000000 1.442011 2.490623 0.000000 2.593683 3.707736 3.012335 0.000000 1.746528 2.481271 2.612526 1.371565 0.000000 7.040990 7.993292 7.403270 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10.113065 7.204502 6.505536 9.906474 9.463896 7.732997 6.004614 7.682177 8.290471 6.752793 2.528997 5.025871 0.000000 4.990238 5.121384 6.185410 6.317506 5.617739 9.585624 9.326447 8.544394 9.241070 8.264683 7.908262 7.367189 3.404153 3.932820 2.169810 2.180642 3.439066 1.096036 2.755794 10.496730 9.957649 8.526708 10.268471 9.092823 7.657776 9.675805 10.009536 9.278111 7.992591 7.207316 8.198089 6.302973 5.026506 2.526921 4.345806 0.000000 6.677151 7.162378 7.472472 7.787645 7.430305 10.744719 10.795429 9.535774 10.913496 9.404154 9.657074 8.839342 4.836338 4.614577 4.109811 2.180479 3.425425 2.718109 1.103791 11.648586 10.977083 10.022209 11.763845 9.826051 8.619941 11.507199 11.602631 10.458520 8.918709 9.072269 10.077753 8.278436 5.575161 4.832209 3.747131 2.512815 0.000000 6.655358 7.433767 7.408714 7.116193 7.023129 9.489313 9.685569 8.285146 10.004083 8.370913 8.895697 8.009160 4.809520 4.351761 4.342682 2.172944 3.085535 3.075199 1.107337 10.413243 9.605599 8.916156 10.629024 8.479891 7.328704 10.677658 10.682027 9.456969 7.899044 8.350326 9.483130 7.966332 5.207140 5.194011 3.198696 3.182099 1.780392 0.000000 6.678794 7.512716 7.127044 7.538773 7.470000 10.386441 10.683301 9.039926 10.844196 8.895385 9.631671 8.583336 4.836861 4.107946 4.617131 2.180535 2.714081 3.429585 1.103691 11.208049 10.610338 10.030094 11.695861 9.147401 8.208871 11.578138 11.403613 9.919916 8.244289 9.222574 10.102432 8.419482 4.829935 5.578589 2.505112 3.753023 1.787617 1.780616 0.000000 0.4936571 0.1638384 0.1406610 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10707 LenP2D= 33160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1201.41044466935 -1201.27648861660 0.133956052751 -1201.84095063765 -0.564462021050 -1201.85014942411 -0.009198786459 -1202.06638847461 -0.216239050508 -1202.08798362415 -0.021595149541 -1202.09225315418 -0.004269530028 -1202.09259650898 -0.000343354801 -1202.09264950067 -0.000052991690 -1202.09265273709 -0.000003236421 -1202.09252106645 0.000131670644 -1202.09252139156 -0.000000325114 -1202.09252129858 0.000000092980 -1202.09252164201 -0.000000343430 -1202.09252166531 -0.000000023300 -1202.09252166600 -0.000000000689 -1202.09252166608 -0.000000000080 -1202.09252166615 -0.000000000066 -1202.09252166612 0.000000000026 -1202.09252167 19 1.198862923476e+03 -6.027734804238e+03 2.022039133915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38575253e-01 -2.30852821e+00 5.56595600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 7 7 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 1 1 0.033379089 -0.103171002 0.002523821 -0.066127944 0.034385599 -0.162990860 0.032753575 0.141882886 0.124301088 -0.005611157 -0.003549443 0.009703360 0.039441581 -0.022844611 -0.000850000 0.001198134 -0.011684765 0.002040464 0.008662083 -0.004868003 -0.000959444 0.001921308 -0.007968148 0.008156962 0.005320184 0.003836279 -0.006341796 -0.004131172 0.008790062 0.007436290 -0.003931854 0.005129853 -0.009829877 0.000207733 0.002946077 0.011226310 -0.031754461 -0.046430437 0.028446126 0.014077292 0.008845884 0.010963982 -0.000139179 0.005158345 -0.020377482 -0.005023143 -0.003764537 0.002476776 0.000365684 0.001090061 -0.000369341 -0.000286124 -0.000005260 0.001753049 -0.007961608 -0.008959557 0.005928205 0.000241967 0.001793794 0.000226501 -0.000192065 -0.000886878 -0.000405389 -0.001183786 -0.000010854 -0.000727684 0.000562135 0.000118918 0.000688712 0.001012005 0.000287200 0.000452722 -0.000124860 0.000320196 0.000006416 -0.002071087 0.000357481 -0.000324821 0.000564725 -0.000414426 -0.000315874 0.001601014 -0.002983318 0.001295203 -0.000427941 0.000890315 -0.008097997 0.000836156 0.000828600 -0.001297421 -0.001296707 0.001088770 -0.000962476 -0.008899145 0.003997724 -0.005714433 -0.000919381 0.000600858 -0.002019297 0.001667626 0.001297461 0.000983479 0.000355062 -0.001089817 0.004646423 -0.003868656 -0.001793666 -0.002200054 -0.002559707 0.000072732 -0.002685320 0.001124131 -0.004154203 -0.000198555 0.001218496 0.000859832 0.003412229 0.162990860 0.027582043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.16764232417 -1202.16794687589 -0.000304551715 -1202.16789075120 0.000056124692 -1202.16794970525 -0.000058954055 -1202.16795283686 -0.000003131605 -1202.16810717262 -0.000154335762 -1202.16810495869 0.000002213925 -1202.16810760585 -0.000002647158 -1202.16810750500 0.000000100847 -1202.16810762333 -0.000000118321 -1202.16810763936 -0.000000016032 -1202.16810763972 -0.000000000363 -1202.16810763977 -0.000000000052 -1202.16810763976 0.000000000010 -1202.16810764 14 1.197072564641e+03 -5.899814345677e+03 1.959612846721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287291 -18.763315 -18.761145 -14.057602 -14.033667 -9.956008 -9.949488 -9.938508 -9.932275 -9.931570 -9.924830 -9.924362 -9.915424 -9.906400 -9.905009 -9.901392 -9.898232 -9.897990 -9.896488 -7.879017 -5.899006 -5.897028 -5.896040 -0.970014 -0.921993 -0.875504 -0.805283 -0.771277 -0.733893 -0.726316 -0.699827 -0.698452 -0.667680 -0.653056 -0.607437 -0.597861 -0.572313 -0.568753 -0.535863 -0.512915 -0.510720 -0.481314 -0.458819 -0.447156 -0.439112 -0.424228 -0.417109 -0.409965 -0.402974 -0.397008 -0.392906 -0.388552 -0.388204 -0.387030 -0.365858 -0.354976 -0.351631 -0.339693 -0.336155 -0.333250 -0.323762 -0.320155 -0.319842 -0.298905 -0.286371 -0.283350 -0.275392 -0.259995 -0.248090 -0.247554 -0.239113 -0.237788 -0.235457 -0.225389 -0.200406 -0.096892 -0.072431 -0.057876 -0.038642 -0.019677 0.009805 0.022483 0.057970 0.078795 0.079977 0.084977 0.090417 0.101447 0.102788 0.111143 0.114918 0.118899 0.126182 0.134985 0.140540 0.141813 0.145469 0.147899 0.151845 0.160633 0.166336 0.168058 0.169109 0.172812 0.179614 0.189337 0.190633 0.198530 0.200612 0.206138 0.216224 0.227748 0.235486 0.249831 0.253877 0.260439 0.264312 0.277011 0.283951 0.289167 0.293919 0.304319 0.308044 0.312420 0.318058 0.324562 0.327688 0.337631 0.340945 0.342373 0.349314 0.361248 0.364555 0.372117 0.379097 0.385495 0.396102 0.399091 0.402270 0.407087 0.410367 0.414352 0.426399 0.431653 0.445126 0.454385 0.467500 0.471274 0.480178 0.482328 0.487595 0.507145 0.515160 0.523013 0.532963 0.542001 0.561204 0.578740 0.588736 0.604661 0.613819 0.618051 0.639150 0.639395 0.659377 0.680060 0.691122 0.702484 0.723377 0.737520 0.748750 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-0.00730 0.00037 0.00617 -0.00258 -0.10194 -0.06801 0.09084 -0.00444 -0.00056 -0.00837 -0.01468 -0.00035 0.00023 0.00102 -0.00634 -0.00319 -0.01041 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74108 1.22730 0.97868 1.00409 1.15121 0.58928 1.79753 1.79648 1.79615 0.20999 0.20935 0.20787 0.69582 0.69060 0.70401 0.52375 0.45967 0.25815 1.13287 0.85889 0.98008 1.01525 1.18636 1.20421 0.86892 0.48757 0.48852 0.32345 1.13288 0.85888 0.98250 1.01639 1.19909 1.06099 0.99374 0.48548 0.40782 0.37776 1.15984 0.83017 0.89387 0.76122 0.96153 0.90074 1.02165 0.08654 0.26121 0.13445 1.15979 0.83049 0.86322 0.90366 0.94076 1.05090 0.90496 0.25980 0.41216 0.17750 1.17432 0.81427 0.72514 0.61905 0.87715 0.91422 0.85767 0.14785 0.18849 0.07541 1.17431 0.81427 0.72455 0.62870 0.92108 0.86375 0.86663 0.16076 0.12171 0.09501 1.17432 0.81425 0.72553 0.62827 0.88797 0.85217 0.90815 0.13380 0.09783 0.16286 1.17430 0.81422 0.72246 0.63759 0.86068 0.87244 0.92159 0.12092 0.09684 0.15352 1.17426 0.81417 0.72395 0.67155 0.92693 0.87335 0.87667 0.16781 0.10437 0.15439 1.17426 0.81420 0.72338 0.65059 0.88783 0.91045 0.87900 0.12774 0.18832 0.15792 1.17448 0.81409 0.77074 0.35916 0.83742 0.77392 0.91108 -0.03303 0.19795 0.01635 1.17444 0.81391 0.75153 0.57824 0.82454 0.82028 0.93128 0.09922 0.09135 -0.04931 1.17440 0.81404 0.75718 0.53907 0.84478 0.84881 0.91685 0.16548 0.13829 0.03416 1.17439 0.81405 0.75645 0.53902 0.82452 0.82848 0.95932 0.08791 0.07209 0.18464 1.17446 0.81405 0.76299 0.38621 0.82090 0.82387 0.91429 0.02534 0.04036 -0.21546 1.17440 0.81406 0.75324 0.55085 0.83367 0.83767 0.93828 0.13779 0.13404 0.19235 1.17440 0.81407 0.75327 0.54975 0.84707 0.84254 0.91995 0.20648 0.18580 0.06948 1.17419 0.81433 0.72358 0.73263 0.90272 0.90117 0.93043 0.19418 0.18833 0.23875 0.51340 0.29581 0.51452 0.28103 0.51285 0.29383 0.51487 0.28946 0.51457 0.28030 0.51286 0.27627 0.51430 0.28611 0.51303 0.29005 0.51011 0.29187 0.51042 0.25190 0.50639 0.25523 0.50822 0.27201 0.48621 0.21002 0.50653 0.20726 0.50728 0.21050 0.51446 0.24295 0.51450 0.24308 0.50935 0.26026 0.50568 0.25263 0.50944 0.26011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N N 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 H H 0.958988 -0.546105 -0.515528 -0.011218 -0.503245 -0.393560 -0.370761 -0.385139 -0.374566 -0.487460 -0.513686 0.177831 -0.035492 -0.233043 -0.240856 0.452958 -0.366336 -0.362802 -0.800308 0.190784 0.204447 0.193321 0.195669 0.205131 0.210871 0.199584 0.196926 0.198024 0.237675 0.238386 0.219773 0.303771 0.286215 0.282215 0.242592 0.242415 0.230393 0.241691 0.230446 0.00000 6.31916973e-01 -2.36175312e+00 3.65648612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6062 -6.0030 0.9294 6.2833 -96.6737 -135.1682 -118.4116 14.2707 -9.3396 1.3407 20.0775 -18.4170 -1.6604 14.2707 -9.3396 1.3407 13.1394 -54.2105 91.7377 26.9758 -55.0107 29.5463 15.3987 -17.1024 33.3220 -10.9634 -7303.0430 -1993.1704 -1196.9720 511.8353 257.3319 378.4927 260.5920 230.5024 286.3207 -1547.5255 -1407.1578 -554.4162 85.5792 56.6113 158.6831 0 -1202.1681076 5.276E-9 3.969E-5 14.9271043,-13.6926114,-1.2344929,10.6099291,-6.9437719,0.9967536 C01 [X(C14H20N2O2S1)] 0.631917 -2.3617531 0.3656486 @ 0.000067570 -0.000041575 0.000095543 -0.000002174 0.000003015 -0.000035381 -0.000015142 -0.000036267 -0.000045690 0.000000865 0.000020884 0.000201507 -0.000119323 0.000075573 -0.000197612 0.000033112 0.000007741 0.000021793 -0.000011693 -0.000017713 -0.000004075 -0.000026854 -0.000058966 0.000011687 -0.000003970 0.000013055 0.000005452 0.000006658 0.000119694 0.000016513 0.000013883 0.000026158 -0.000003058 0.000060093 -0.000084075 -0.000095851 0.000056375 0.000064992 -0.000024761 -0.000036406 -0.000028029 0.000003120 -0.000033105 -0.000021467 0.000009140 -0.000002381 -0.000002383 0.000010595 0.000006632 0.000011176 -0.000018444 0.000025738 0.000009895 -0.000001624 -0.000019656 -0.000012699 0.000014002 -0.000006940 0.000003609 -0.000002476 0.000002329 0.000008549 -0.000003016 -0.000001806 -0.000003780 0.000007052 -0.000001398 0.000011439 -0.000003072 -0.000011379 0.000007369 -0.000007716 0.000005527 0.000000099 -0.000010854 -0.000004339 -0.000008291 -0.000002935 0.000001558 -0.000001365 0.000003495 0.000007064 -0.000025725 -0.000004356 0.000008451 -0.000004597 0.000000451 -0.000000250 -0.000011229 0.000008852 0.000013977 -0.000005771 0.000014370 -0.000042712 -0.000035972 0.000045626 0.000006063 0.000000469 -0.000000946 -0.000000209 -0.000002568 -0.000001429 0.000002566 0.000004895 0.000003218 0.000001711 -0.000003702 -0.000003019 0.000006768 0.000007427 0.000001943 0.000001596 0.000007438 -0.000004156 0.000011198 0.000002696 -0.000003888 260.22699999999986 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000277907 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12207.inp" -scrdir="/scratch/" chk=000277907-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 000277907 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 32 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000075 0.093176 0.027496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.9607817916 238 548 238 75 75 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629911 0.000000 1.626628 2.849374 0.000000 2.762645 3.982093 3.169860 0.000000 1.949674 2.774839 2.974029 1.384727 0.000000 7.254220 8.274309 7.562916 4.517233 5.508529 0.000000 6.999260 7.749168 7.552678 4.441631 5.094925 1.547515 0.000000 6.212854 7.427361 6.409908 3.500506 4.677640 1.545952 2.618617 0.000000 6.222091 6.831568 6.711764 3.843618 4.340409 2.611253 1.550873 3.231988 0.000000 5.111106 6.355234 5.104712 2.406631 3.701669 2.615947 3.216349 1.557278 3.047830 0.000000 4.691515 5.306820 5.287683 2.484007 2.804369 3.395263 2.605920 3.316711 1.544508 2.664501 0.000000 4.008848 5.050645 4.341275 1.322129 2.340712 3.336466 3.229851 2.581877 2.618950 1.514003 1.523590 0.000000 1.874045 2.869687 2.841078 3.489969 2.953828 7.616878 7.515241 6.417258 7.093834 5.651743 5.623259 4.766420 0.000000 2.822936 4.113852 3.108433 3.809647 3.767845 7.637736 7.816822 6.268359 7.546667 5.571544 6.177245 5.042086 1.403157 0.000000 2.820678 3.140515 4.086786 4.433080 3.643764 8.270266 8.001510 7.190348 7.661597 6.608700 6.211645 5.602110 1.403534 2.474577 0.000000 4.671291 5.436114 5.402426 5.685328 5.417326 8.939388 9.026787 7.664683 9.019675 7.361967 7.714516 6.791730 2.797462 2.468176 2.467539 0.000000 4.133835 5.245708 4.498946 4.959381 4.947963 8.327097 8.581005 6.937137 8.515710 6.499271 7.219951 6.095965 2.407465 1.412475 2.835748 1.420106 0.000000 4.132016 4.531456 5.214362 5.448298 4.856016 8.906032 8.749484 7.772625 8.617994 7.398864 7.250339 6.562558 2.407851 2.836823 1.411645 1.420906 2.445108 0.000000 6.189032 6.906127 6.872157 7.047434 6.854416 9.898078 10.061260 8.632857 10.219048 8.520122 8.997823 8.073389 4.315105 3.857474 3.856165 1.517799 2.553068 2.552683 0.000000 7.765768 8.799820 7.891002 5.015785 6.073891 1.110490 2.173279 2.174058 2.838055 2.859828 3.820994 3.773361 8.297540 8.280258 9.059549 9.771045 9.054112 9.765387 10.774464 0.000000 8.096788 9.131557 8.463008 5.397122 6.365595 1.108777 2.173147 2.170086 3.542103 3.547597 4.363785 4.305541 8.269390 8.222661 8.837161 9.302756 8.759853 9.334546 10.125504 1.775223 0.000000 6.731725 7.420108 7.487779 4.342086 4.824998 2.187680 1.110018 2.874230 2.183739 3.580431 2.722419 3.334916 7.049381 7.415166 7.372880 8.368310 8.070702 8.034429 9.340688 3.094844 2.526848 0.000000 8.035311 8.695982 8.605515 5.522631 6.110200 2.163594 1.108157 3.539211 2.173598 4.229576 3.502975 4.295039 8.581076 8.913052 9.009824 10.054982 9.654635 9.744926 11.051315 2.497830 2.428425 1.774121 0.000000 6.874251 8.207802 6.887858 4.248495 5.522063 2.166263 3.543688 1.107954 4.227477 2.168878 4.369417 3.480356 6.956445 6.593252 7.806453 7.989520 7.159650 8.279660 8.857178 2.485064 2.447427 3.853668 4.320943 0.000000 5.916623 7.107605 6.325616 3.376473 4.405122 2.189940 2.895787 1.108257 3.637927 2.185705 3.462554 2.728823 5.853898 5.725625 6.482597 6.844949 6.251385 6.945535 7.741943 3.096467 2.514182 2.708948 3.853907 1.774970 0.000000 6.733003 7.102849 7.342763 4.626123 4.854139 3.513279 2.177760 4.295633 1.107708 4.135150 2.149255 3.522664 7.694027 8.295633 8.136052 9.675813 9.277316 9.138032 10.886623 3.699003 4.305143 2.633819 2.355117 5.294942 4.613258 0.000000 6.594604 7.288100 6.829733 4.172300 4.840577 2.737238 2.186291 3.366517 1.108527 2.978358 2.190416 2.905458 7.596996 7.946243 8.315409 9.626042 8.983884 9.309464 10.856393 2.521015 3.747800 3.088093 2.633969 4.188185 4.057188 1.771483 0.000000 5.749666 6.917147 5.563728 3.160157 4.375996 2.746129 3.363910 2.182454 2.974357 1.109840 2.939083 2.159072 6.522537 6.465266 7.531809 8.384650 7.469316 8.400077 9.574453 2.546953 3.758444 4.020315 4.216200 2.599081 3.087379 4.019682 2.502919 0.000000 4.840578 6.261618 4.598492 2.420277 3.804875 3.530758 4.276958 2.190734 4.124969 1.104094 3.536071 2.116011 5.234918 4.923295 6.328671 6.843283 5.833215 7.047580 7.983126 3.745840 4.327770 4.541069 5.296837 2.380212 2.613854 5.195447 4.020919 1.783328 0.000000 4.597307 5.042731 5.508995 2.731036 2.660739 3.843175 2.852041 3.765562 2.178887 3.393315 1.112388 2.143371 5.323404 6.022350 5.674977 7.254736 6.956503 6.663170 8.492467 4.492592 4.639934 2.527863 3.699808 4.860619 3.587678 2.478538 3.101735 3.891900 4.180491 0.000000 4.495228 4.888831 5.025266 2.792518 2.797485 4.369947 3.544419 4.294404 2.175685 3.372422 1.115624 2.153363 5.748164 6.430852 6.360841 8.103731 7.596519 7.538950 9.472211 4.621351 5.383133 3.743137 4.301677 5.289999 4.514012 2.418737 2.528291 3.434476 4.120123 1.767927 0.000000 2.409789 2.701531 3.364163 2.095223 1.046906 5.770481 5.144244 5.168076 4.135206 4.123455 2.621615 2.656733 3.767771 4.702079 4.330403 6.323451 5.915177 5.628306 7.773321 6.243060 6.693986 4.961693 6.066930 6.085659 5.024425 4.454041 4.609385 4.592829 4.396815 2.526505 2.234881 0.000000 2.930432 4.423015 2.650099 3.594779 3.842663 7.397030 7.716281 5.968068 7.386333 5.125545 6.069816 4.785975 2.172771 1.094244 3.455647 3.469377 2.198318 3.930598 4.749694 7.917443 8.039512 7.463676 8.824295 6.191045 5.595687 8.209280 7.638351 5.920340 4.337485 6.114060 6.288437 4.748101 0.000000 2.927598 2.678830 4.402325 4.685764 3.628471 8.509261 8.043732 7.577686 7.593166 6.961595 6.133135 5.778204 2.174025 3.456326 1.094628 3.468603 3.929924 2.196620 4.747660 9.297003 9.114086 7.391975 8.997227 8.307476 6.896008 7.926123 8.301271 7.827754 6.825258 5.502288 6.164093 4.082618 4.342582 0.000000 4.992931 6.216476 5.090454 5.554233 5.757448 8.608376 9.041335 7.150127 9.068777 6.786264 7.856780 6.614551 3.403661 2.170192 3.931763 2.179727 1.096027 3.439087 2.756412 9.291988 8.978799 8.584682 10.113065 7.204502 6.505536 9.906474 9.463896 7.732998 6.004614 7.682177 8.290470 6.752793 2.528997 5.025872 0.000000 4.990239 5.121384 6.185410 6.317507 5.617738 9.585625 9.326447 8.544394 9.241070 8.264683 7.908262 7.367189 3.404152 3.932820 2.169811 2.180642 3.439066 1.096036 2.755794 10.496730 9.957649 8.526708 10.268470 9.092824 7.657776 9.675805 10.009536 9.278111 7.992591 7.207316 8.198088 6.302974 5.026506 2.526921 4.345806 0.000000 6.677151 7.162378 7.472473 7.787645 7.430304 10.744720 10.795429 9.535774 10.913496 9.404154 9.657074 8.839342 4.836338 4.614578 4.109811 2.180479 3.425425 2.718109 1.103792 11.648586 10.977084 10.022210 11.763845 9.826051 8.619942 11.507199 11.602631 10.458521 8.918710 9.072269 10.077752 8.278436 5.575162 4.832209 3.747131 2.512815 0.000000 6.655358 7.433767 7.408714 7.116193 7.023129 9.489313 9.685569 8.285146 10.004083 8.370913 8.895698 8.009160 4.809520 4.351761 4.342682 2.172944 3.085535 3.075200 1.107337 10.413244 9.605599 8.916157 10.629024 8.479892 7.328705 10.677658 10.682028 9.456970 7.899044 8.350327 9.483129 7.966332 5.207140 5.194011 3.198696 3.182099 1.780392 0.000000 6.678795 7.512717 7.127045 7.538774 7.470000 10.386442 10.683302 9.039926 10.844197 8.895386 9.631672 8.583336 4.836861 4.107946 4.617133 2.180536 2.714082 3.429585 1.103691 11.208049 10.610339 10.030095 11.695861 9.147402 8.208872 11.578139 11.403614 9.919917 8.244290 9.222575 10.102432 8.419483 4.829936 5.578590 2.505113 3.753024 1.787617 1.780616 0.000000 C14H20N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:19,6,7,8,9,10,11,17,18,14,15,16,12,13,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:39SO1O1N2NCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9;s4s10s11;s1;s13;s13;;s14s16;s15s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4936570 0.1638384 0.1406610 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= 12561 NPrTT= 62586 LenC2= 10707 LenP2D= 33160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1201.45540625273 -1200.92561448867 0.529791764053 -1201.50097722061 -0.575362731934 -1201.54078442859 -0.039807207986 -1201.92887106615 -0.388086637553 -1202.04404604689 -0.115174980748 -1202.15599568310 -0.111949636208 -1202.16112322077 -0.005127537670 -1202.16741827933 -0.006295058562 -1202.16788926086 -0.000470981522 -1202.16796443231 -0.000075171452 -1202.16797981635 -0.000015384038 -1202.16813827681 -0.000158460464 -1202.16813554094 0.000002735875 -1202.16813902868 -0.000003487746 -1202.16813905566 -0.000000026973 -1202.16813926081 -0.000000205160 -1202.16813931424 -0.000000053421 -1202.16813931700 -0.000000002764 -1202.16813931713 -0.000000000129 -1202.16813931719 -0.000000000062 -1202.16813931718 0.000000000010 -1202.16813932 22 1.197072367637e+03 -5.899814053143e+03 1.959612764397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296848. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.53D+02 1.21D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.86D+02 3.80D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.09D-01 1.20D-01. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.01D-04 2.10D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.65D-08 2.03D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.84D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 548 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.770 10.984 196.063 -9.437 11.091 171.062 397.104 0.967 368.102 -31.963 34.445 399.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2960.800S 2018-03-26T00:26:39.000+02:00 -88.28728 -18.76331 -18.76114 -14.05761 -14.03367 -9.95601 -9.94950 -9.93851 -9.93228 -9.93157 -9.92483 -9.92437 -9.91542 -9.90640 -9.90501 -9.90140 -9.89824 -9.89800 -9.89650 -7.87901 -5.89900 -5.89702 -5.89604 -0.97001 -0.92199 -0.87550 -0.80528 -0.77128 -0.73390 -0.72632 -0.69982 -0.69845 -0.66768 -0.65306 -0.60744 -0.59786 -0.57232 -0.56875 -0.53586 -0.51291 -0.51072 -0.48131 -0.45882 -0.44716 -0.43911 -0.42423 -0.41710 -0.40997 -0.40298 -0.39701 -0.39291 -0.38855 -0.38820 -0.38703 -0.36585 -0.35498 -0.35163 -0.33969 -0.33616 -0.33325 -0.32376 -0.32016 -0.31984 -0.29890 -0.28637 -0.28335 -0.27539 -0.25999 -0.24809 -0.24755 -0.23911 -0.23779 -0.23545 -0.22539 -0.20041 -0.09689 -0.07243 -0.05788 -0.03864 -0.01968 0.00981 0.02250 0.05797 0.07879 0.07997 0.08497 0.09042 0.10145 0.10279 0.11114 0.11491 0.11890 0.12618 0.13496 0.14053 0.14181 0.14548 0.14790 0.15185 0.16064 0.16634 0.16806 0.16910 0.17281 0.17961 0.18933 0.19062 0.19853 0.20062 0.20615 0.21622 0.22773 0.23548 0.24983 0.25387 0.26043 0.26431 0.27700 0.28392 0.28915 0.29391 0.30433 0.30804 0.31242 0.31804 0.32455 0.32769 0.33764 0.34099 0.34239 0.34932 0.36125 0.36449 0.37208 0.37907 0.38552 0.39612 0.39908 0.40226 0.40710 0.41034 0.41433 0.42638 0.43166 0.44511 0.45439 0.46750 0.47126 0.48016 0.48232 0.48758 0.50713 0.51516 0.52302 0.53295 0.54198 0.56119 0.57875 0.58875 0.60467 0.61383 0.61804 0.63914 0.63939 0.65936 0.68005 0.69112 0.70249 0.72340 0.73754 0.74876 0.76170 0.79184 0.79957 0.80955 0.82913 0.84562 0.85924 0.88010 0.89774 0.91822 0.93314 0.95228 0.95586 0.96730 0.98135 0.98954 0.99494 1.01463 1.02385 1.03298 1.04395 1.06742 1.07495 1.07787 1.10603 1.11042 1.11979 1.12305 1.14455 1.16095 1.16356 1.19636 1.21840 1.24279 1.25779 1.29925 1.33941 1.34274 1.39079 1.43193 1.43756 1.46872 1.49933 1.56924 5.08140 5.09135 5.14794 7.41203 22.27472 22.42809 22.51364 22.52618 22.55579 22.57622 22.59748 22.63838 22.63885 22.65273 22.67185 22.68258 22.68555 22.76211 31.41071 31.52485 41.43530 41.44960 191.65366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N N 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 H H 0.959176 -0.546123 -0.515573 -0.011142 -0.503343 -0.393898 -0.370478 -0.384835 -0.374777 -0.487863 -0.513574 0.177809 -0.035659 -0.232897 -0.240873 0.452972 -0.366278 -0.362767 -0.800297 0.190852 0.204484 0.193267 0.195674 0.205108 0.210832 0.199591 0.196980 0.198138 0.237711 0.238370 0.219778 0.303792 0.286169 0.282188 0.242599 0.242384 0.230386 0.241682 0.230436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C C C C C C C C C 0.959176 -0.546123 -0.515573 -0.011142 -0.199552 0.001438 0.018463 0.031106 0.021794 -0.052015 -0.055426 0.177809 -0.035659 0.053272 0.041315 0.452972 -0.123679 -0.120383 -0.097793 0.00000 -8.13681047e-01 2.20727254e+00 -7.59733080e-01 2.57769999e+02 1.09841844e+01 1.96063435e+02 -9.43739741e+00 1.10909144e+01 1.71062165e+02 -8.4610 0.0010 0.0014 0.0024 2.8871 7.9966 15.1936 22.1413 27.8399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9777 21.2504 27.6036 30.0155 54.3066 72.3006 95.6711 113.3659 129.9539 142.9490 183.4857 198.7475 223.7308 235.8107 278.1459 289.7432 312.5545 317.2750 327.9796 364.0963 382.9698 391.6605 407.2129 424.1077 427.1551 466.8157 484.4599 511.8526 537.1989 575.9486 586.0547 621.7168 680.2757 709.7732 770.0988 776.6073 801.8845 807.8018 826.6331 829.9396 847.0490 849.5255 860.7706 896.3209 942.4664 950.5836 964.4153 971.7073 983.3682 990.3543 991.0284 996.5866 1024.5335 1049.4873 1055.7808 1057.4759 1077.2809 1119.0725 1130.6475 1147.2918 1184.6468 1191.3774 1197.9498 1218.2313 1222.5174 1266.0044 1271.6208 1287.8845 1295.9627 1297.0076 1328.6602 1339.3210 1346.7971 1350.5334 1353.9764 1361.4310 1382.2558 1392.3213 1398.4777 1442.3409 1454.0825 1460.3930 1463.9333 1470.4224 1471.2440 1473.5099 1474.2017 1477.4795 1568.6090 1595.9390 1596.7049 2910.4105 2958.4046 2962.8508 2965.4720 2970.7181 2975.1550 2979.8468 2981.2401 3017.3455 3024.7970 3033.0425 3038.1942 3062.4934 3064.8261 3092.1017 3135.4886 3137.5186 3164.0305 3169.5831 3217.1792 4.5521 3.3918 1.1741 2.5051 3.6088 6.8374 4.6633 4.2304 6.5688 3.0676 4.5691 4.6567 6.7240 2.6803 5.2701 4.1168 2.9551 2.2685 2.7524 3.0280 3.4296 8.8115 2.8655 4.6101 4.6832 1.8421 2.2886 3.0025 2.6133 2.7654 5.5536 6.9533 2.9851 3.2669 2.5962 4.6370 1.5840 6.8741 1.7468 1.6141 1.6566 1.2482 2.2342 2.1239 2.8816 5.3174 1.3408 1.8803 1.3859 1.4539 2.2756 4.1856 2.3311 1.5907 2.4869 1.6492 1.9345 1.2864 1.9810 1.4073 1.1445 1.2341 1.3662 3.0030 1.4598 1.2322 1.2212 1.2043 1.4658 1.2619 1.5337 1.5175 1.5616 1.5941 1.3613 1.4375 6.6976 2.8877 1.2204 1.0864 1.1072 1.0863 1.0851 1.0900 1.1017 1.9833 1.1578 1.0823 8.6603 6.4573 6.5242 1.0644 1.0612 1.0875 1.0635 1.0661 1.0617 1.0390 1.0667 1.0968 1.0998 1.1012 1.1020 1.0946 1.0953 1.1000 1.0894 1.0898 1.0957 1.0961 1.0736 0.0006 0.0009 0.0005 0.0013 0.0063 0.0211 0.0251 0.0320 0.0654 0.0369 0.0906 0.1084 0.1983 0.0878 0.2402 0.2036 0.1701 0.1345 0.1744 0.2365 0.2964 0.7964 0.2800 0.4886 0.5035 0.2365 0.3165 0.4635 0.4443 0.5405 1.1238 1.5835 0.8139 0.9697 0.9071 1.6477 0.6001 2.6429 0.7033 0.6551 0.7003 0.5307 0.9753 1.0053 1.5081 2.8310 0.7347 1.0461 0.7896 0.8401 1.3168 2.4493 1.4416 1.0323 1.6333 1.0866 1.3227 0.9492 1.4921 1.0914 0.9463 1.0321 1.1551 2.6259 1.2854 1.1636 1.1635 1.1769 1.4505 1.2508 1.5952 1.6037 1.6688 1.7130 1.4704 1.5698 7.5395 3.2982 1.4062 1.3316 1.3793 1.3650 1.3701 1.3885 1.4051 2.5372 1.4825 1.3921 12.5549 9.6902 9.8001 5.3123 5.4722 5.6249 5.5102 5.5434 5.5369 5.4356 5.5859 5.8832 5.9284 5.9689 5.9934 6.0488 6.0620 6.1968 6.3102 6.3205 6.4628 6.4877 6.5472 1.0735 0.5945 0.6174 0.0191 1.1044 0.5896 1.6471 0.3360 0.6889 4.6644 0.0502 3.6490 13.6407 2.3600 23.4923 0.6835 1.3155 2.7529 0.6623 21.4455 7.5268 19.6452 0.1913 83.9912 10.3370 3.1070 0.6616 73.7663 3.5930 35.0508 28.4931 0.1851 19.0785 1.4497 31.1949 12.4726 1.1771 108.9641 53.6632 41.9371 17.2865 0.4154 14.0172 23.4013 49.4721 34.8623 1.8943 3.0959 0.0511 2.8585 0.2457 2.3293 3.7353 17.5125 26.6038 2.9660 0.6480 7.3661 0.5574 3.2728 12.9195 3.2867 0.8729 5.7071 6.9761 0.8201 4.0448 7.2198 3.9862 2.1690 3.3296 1.5034 2.9010 2.4871 3.7669 2.8096 0.5460 10.4585 15.7892 8.1340 23.5069 5.0747 6.4482 9.0310 16.3911 25.0225 11.4008 19.9170 40.1660 6.1356 5.7767 24.4493 33.2956 7.4972 29.5446 15.0302 25.0043 26.3066 46.6713 65.7720 56.7387 25.3965 111.5461 20.9255 16.0522 14.8607 15.0087 8.5552 3.2649 6.6764 11.5772 16 8 8 7 7 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 1 1 0.01 -0.08 -0.01 0.04 -0.05 -0.02 0.04 -0.10 -0.01 0.05 -0.04 0.00 0.00 -0.11 0.02 0.15 0.10 -0.06 0.10 0.04 -0.02 0.17 0.08 -0.09 0.03 0.04 0.06 0.11 0.08 -0.02 0.01 -0.03 0.06 0.05 0.00 0.02 -0.05 -0.03 0.00 -0.07 -0.04 0.02 -0.08 0.02 0.00 -0.16 0.06 0.02 -0.12 0.00 0.02 -0.13 0.07 0.00 -0.22 0.10 0.02 0.15 0.17 -0.03 0.20 0.10 -0.11 0.11 -0.04 -0.05 0.10 0.06 -0.01 0.21 0.13 -0.12 0.18 0.01 -0.12 -0.01 0.01 0.09 0.02 0.11 0.08 0.09 0.15 0.02 0.13 0.09 -0.04 0.01 -0.11 0.04 -0.04 -0.03 0.13 -0.03 -0.11 0.08 -0.04 -0.08 0.02 -0.06 0.03 -0.01 -0.14 -0.01 0.03 -0.16 0.11 0.00 -0.17 0.12 0.07 -0.25 0.05 -0.04 -0.29 0.16 0.03 0.01 0.00 0.04 0.00 -0.01 0.04 0.03 0.02 0.04 -0.05 -0.08 0.07 -0.01 -0.02 0.05 0.06 0.03 0.01 0.16 0.13 -0.07 -0.01 -0.08 0.15 0.06 0.10 -0.16 -0.09 -0.14 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