Gaussian 09 GINC-KIMIK2080 CBGUSER 000278200 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:16,17,18,10,13,9,11,6,12,14,7,15,5,8,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3,12.3,16.1/rA:40OOOO1CCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s5;s7;s8s10;s3s5;s9;s7;s4s13s14;s14;s1;s2;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14535.inp" -scrdir="/scratch/" chk=000278200.chk nprocshared=4 mem=3GB #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 000278200 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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 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 R41 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 8 17 8 18 12 34 15 6 7 9 12 8 19 20 10 14 11 13 21 22 11 23 24 25 26 27 28 15 29 30 15 16 31 32 33 35 36 37 38 39 40 1.4337 1.4417 1.4352 1.4413 1.4319 0.979 1.2111 1.5472 1.5258 1.548 1.557 1.5365 1.1081 1.1088 1.5076 1.3455 1.5351 1.5243 1.1164 1.106 1.5316 1.1082 1.1118 1.1112 1.1056 1.1074 1.1058 1.5142 1.1095 1.1082 1.4985 1.4931 1.0988 1.0969 1.1053 1.0952 1.0961 1.0933 1.0962 1.0933 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 8 8 12 6 6 6 7 7 9 5 5 5 8 8 19 5 5 10 1 1 1 2 2 6 5 5 5 13 13 21 7 7 7 11 11 23 8 8 8 10 10 25 3 3 3 5 5 27 9 9 9 15 15 29 7 7 15 4 4 13 14 14 14 31 31 32 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 34 7 9 12 9 12 12 8 19 20 19 20 20 10 14 14 2 6 11 6 11 11 13 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 15 29 30 29 30 30 15 16 16 13 14 14 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 117.0802 116.9753 110.6493 108.0602 110.0586 108.6619 112.9734 109.9672 107.0503 113.4269 109.7347 109.635 109.394 108.0572 106.3372 113.6299 123.6663 122.6351 108.2105 103.7497 115.039 112.6979 102.3726 114.8934 113.5137 108.6179 110.2 109.0768 110.0888 104.9739 109.5425 111.9934 110.2259 109.5248 109.9744 105.5092 111.1326 108.4597 110.5819 110.4672 110.8905 105.1181 111.6077 109.6618 102.9351 111.9768 111.6342 108.6205 109.6448 110.6742 111.4888 110.0861 109.2774 105.5968 121.2199 124.5266 114.2291 122.0452 123.0941 114.8344 111.2725 112.5231 111.1019 108.0028 106.9013 106.7589 110.7812 102.9178 109.257 111.104 111.4778 110.98 102.9139 109.2253 110.8751 110.8762 111.1249 111.4999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 17 17 17 8 8 8 18 18 18 8 8 8 34 34 34 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 14 14 14 5 5 10 10 1 1 1 2 2 2 6 6 6 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 29 29 30 30 7 7 16 16 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 8 8 8 17 17 17 8 8 8 18 18 18 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 6 11 35 36 37 1 6 11 38 39 40 5 27 28 8 19 20 8 19 20 8 19 20 10 14 10 14 10 14 13 21 22 13 21 22 13 21 22 3 27 28 3 27 28 3 27 28 1 2 11 1 2 11 1 2 11 11 23 24 11 23 24 15 16 15 16 10 25 26 10 25 26 10 25 26 15 29 30 15 29 30 15 29 30 8 25 26 8 25 26 8 25 26 4 14 4 14 4 14 4 13 4 13 31 32 33 31 32 33 58.6195 178.5338 -55.1241 -42.911 -161.7372 80.2781 57.2213 -56.9096 179.1128 -161.3636 80.787 -42.4709 -58.1662 66.5116 -178.0234 49.8753 172.5532 -71.0057 173.6619 -63.6602 52.781 -69.4154 53.2625 169.7036 -59.1339 117.9175 178.8561 -4.0925 59.3273 -123.6213 -86.5639 151.9232 37.4375 34.317 -87.196 158.3184 155.5129 33.9999 -80.4857 -175.0253 61.6008 -60.4363 66.8848 -56.489 -178.5262 -56.1936 -179.5674 58.3954 79.4584 -163.7283 -46.9757 -43.4076 73.4057 -169.8417 -158.7756 -41.9623 74.7902 62.2657 -176.0094 -58.871 -114.8202 6.9047 124.0431 -3.4281 178.4748 173.3639 -4.7332 -72.31 166.0725 51.2976 170.5864 48.969 -65.806 48.0861 -73.5313 171.6937 -56.0588 -177.6906 65.0901 65.1973 -56.4344 -173.6538 179.8794 58.2477 -58.9717 -53.9497 66.4882 -177.3809 -177.1458 -56.7079 59.423 67.3389 -172.2232 -56.0924 -133.4161 48.3942 -11.4321 170.3782 104.1103 -74.0795 162.1089 -19.7227 -19.6102 158.5582 78.8039 -42.5617 -162.2065 -99.4116 139.2227 19.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10825 LenP2D= 35623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00442 0.00524 0.00580 0.00639 0.00857 0.00939 0.00996 0.01142 0.01205 0.01232 0.01327 0.01438 0.01594 0.02391 0.02792 0.03124 0.03298 0.04113 0.04349 0.04557 0.04828 0.04871 0.04951 0.05006 0.05284 0.05817 0.05900 0.06186 0.06238 0.07077 0.07214 0.07461 0.07511 0.08023 0.08156 0.08449 0.08595 0.08716 0.08781 0.08816 0.09147 0.09542 0.09965 0.09968 0.10558 0.10614 0.10637 0.11618 0.11878 0.13891 0.14225 0.14716 0.15433 0.15812 0.15895 0.16000 0.16000 0.16003 0.16004 0.16013 0.16060 0.16296 0.16779 0.16813 0.19753 0.21357 0.22655 0.23100 0.24684 0.24815 0.25164 0.26497 0.26692 0.27301 0.27421 0.27567 0.27835 0.28584 0.29129 0.29706 0.30513 0.31347 0.31710 0.31976 0.32449 0.32480 0.32636 0.32733 0.32795 0.32801 0.32826 0.33005 0.33053 0.33103 0.33128 0.33283 0.33545 0.33837 0.34053 0.34100 0.34128 0.34216 0.34319 0.34432 0.34535 0.38285 0.39423 0.39831 0.41035 0.43725 0.51391 0.54109 0.86999 RFO step: Lambda=-1.62278516D-07. 1 2 0.00080028 0.00000046 0.00000033 0.00000012 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 R41 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 A74 A75 A76 A77 A78 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 D104 D105 D106 D107 D108 D109 D110 2.78882 2.78222 2.77638 2.78131 2.77502 1.87468 2.39686 2.96164 2.90424 2.94267 2.96776 2.92095 2.09001 2.09249 2.87340 2.60790 2.90866 2.90908 2.08974 2.09229 2.93679 2.08188 2.09323 2.08798 2.08661 2.08557 2.08582 2.88104 2.08535 2.09776 2.83260 2.87401 2.09274 2.08578 2.08385 2.08920 2.08149 2.09341 2.08102 2.09255 2.09044 2.01634 2.01094 1.89709 1.90633 1.91568 1.91277 1.96643 1.90125 1.86050 2.02537 1.89567 1.89011 1.89979 1.86588 1.88233 1.99245 2.16160 2.12723 1.91893 1.83396 1.97024 1.96021 1.81849 1.96510 1.98371 1.88523 1.90144 1.89623 1.92331 1.87020 1.88988 1.94547 1.94948 1.90741 1.89629 1.87455 1.94774 1.88094 1.91525 1.91594 1.93454 1.86690 1.96152 1.94680 1.82370 1.93973 1.89839 1.88811 1.92657 1.94886 1.93359 1.89960 1.88100 1.87201 2.09965 2.16379 2.01651 2.12629 2.12450 2.02927 1.95038 1.96249 1.89605 1.88064 1.87136 1.90026 1.93718 1.83886 1.94784 1.92128 1.91258 1.90475 1.83837 1.94569 1.93990 1.90654 1.92117 1.91092 1.02725 3.14026 -0.99503 -0.77064 -2.84983 1.36830 1.06442 -0.97097 -3.10285 -2.92271 1.29471 -0.84250 -0.99057 1.20131 -3.04600 0.77966 2.92573 -1.31764 2.94359 -1.19353 0.84629 -1.30195 0.84412 2.88394 -0.94246 2.13379 -3.07620 0.00006 1.14627 -2.06066 -1.53801 2.63973 0.61383 0.59045 -1.51500 2.74229 2.67497 0.56953 -1.45637 -3.13018 0.95728 -1.11954 1.06828 -1.12745 3.07891 -1.05806 3.02940 0.95257 1.36742 -2.83006 -0.78376 -0.77649 1.30922 -2.92767 -2.80544 -0.71974 1.32656 1.08054 -3.10397 -1.00683 -1.99715 0.10152 2.19867 -0.20316 3.02879 2.86822 -0.18302 -1.17942 2.99897 0.97200 3.02237 0.91757 -1.10940 0.89372 -1.21108 3.04514 -0.96578 -3.08137 1.11639 1.13346 -0.98213 -3.06755 -3.10563 1.06196 -1.02346 -1.02677 1.05742 3.11599 3.13414 -1.06486 0.99372 1.09371 -3.10528 -1.04671 -2.45423 0.77091 -0.30960 2.91554 1.71518 -1.34286 3.02188 -0.20317 -0.20274 2.85540 1.34150 -0.77608 -2.88056 -1.71364 2.45196 0.34749 0.00007 -0.00002 0.00000 0.00001 0.00005 0.00005 0.00006 -0.00001 0.00005 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00012 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00007 -0.00002 0.00005 -0.00020 -0.00001 0.00002 -0.00009 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00034 0.00011 -0.00003 -0.00015 0.00007 -0.00006 0.00010 0.00007 0.00003 -0.00024 0.00007 -0.00006 0.00014 0.00007 0.00005 0.00007 -0.00015 -0.00040 -0.00012 0.00001 0.00033 0.00019 -0.00001 0.00014 -0.00015 -0.00001 -0.00006 -0.00006 0.00014 0.00005 -0.00003 -0.00010 -0.00005 0.00005 0.00007 0.00009 -0.00026 0.00013 -0.00003 -0.00002 0.00007 0.00011 -0.00008 0.00011 -0.00010 0.00009 -0.00011 0.00020 -0.00003 0.00010 0.00000 -0.00029 0.00001 -0.00004 0.00001 0.00000 -0.00006 -0.00006 0.00013 -0.00001 -0.00007 -0.00004 -0.00002 0.00006 0.00009 0.00005 0.00007 0.00002 -0.00004 -0.00004 -0.00006 0.00009 0.00005 0.00001 -0.00007 0.00001 -0.00008 -0.00106 -0.00096 -0.00105 -0.00033 -0.00035 -0.00033 -0.00103 -0.00082 -0.00111 -0.00071 -0.00071 -0.00064 0.00209 0.00198 0.00187 0.00002 -0.00022 -0.00023 -0.00017 -0.00042 -0.00042 -0.00013 -0.00038 -0.00038 0.00007 -0.00036 0.00032 -0.00011 0.00020 -0.00023 0.00009 0.00019 0.00011 -0.00009 0.00001 -0.00007 0.00005 0.00015 0.00006 -0.00092 -0.00082 -0.00067 -0.00099 -0.00089 -0.00075 -0.00102 -0.00092 -0.00077 -0.00009 -0.00046 -0.00001 0.00026 -0.00012 0.00033 0.00013 -0.00025 0.00020 -0.00016 -0.00021 -0.00020 0.00025 0.00021 0.00021 -0.00002 0.00042 -0.00047 -0.00004 0.00007 0.00022 0.00021 0.00043 0.00058 0.00057 -0.00009 0.00006 0.00005 0.00041 0.00030 0.00024 0.00027 0.00015 0.00009 0.00037 0.00026 0.00019 0.00016 -0.00012 -0.00006 0.00019 -0.00009 -0.00003 0.00010 -0.00018 -0.00012 -0.00037 -0.00057 -0.00028 -0.00048 -0.00042 -0.00063 0.00020 0.00041 -0.00020 0.00001 -0.00058 -0.00049 -0.00053 -0.00016 -0.00007 -0.00011 2.78908 2.78216 2.77626 2.78132 2.77506 1.87478 2.39694 2.96161 2.90441 2.94268 2.96789 2.92104 2.08999 2.09251 2.87348 2.60789 2.90871 2.90889 2.08973 2.09230 2.93670 2.08191 2.09319 2.08793 2.08661 2.08557 2.08587 2.88106 2.08533 2.09779 2.83258 2.87403 2.09271 2.08574 2.08384 2.08920 2.08149 2.09341 2.08099 2.09253 2.09041 2.01638 2.01127 1.89720 1.90630 1.91553 1.91284 1.96637 1.90136 1.86057 2.02540 1.89543 1.89018 1.89974 1.86602 1.88240 1.99250 2.16167 2.12708 1.91853 1.83383 1.97025 1.96054 1.81868 1.96509 1.98384 1.88509 1.90143 1.89617 1.92325 1.87035 1.88993 1.94544 1.94938 1.90736 1.89634 1.87463 1.94783 1.88068 1.91539 1.91591 1.93453 1.86697 1.96162 1.94672 1.82381 1.93963 1.89849 1.88799 1.92676 1.94883 1.93369 1.89960 1.88071 1.87202 2.09960 2.16380 2.01651 2.12624 2.12444 2.02940 1.95037 1.96242 1.89602 1.88062 1.87142 1.90035 1.93723 1.83893 1.94787 1.92123 1.91255 1.90469 1.83846 1.94574 1.93991 1.90647 1.92118 1.91084 1.02618 3.13931 -0.99608 -0.77097 -2.85018 1.36797 1.06339 -0.97179 -3.10396 -2.92342 1.29401 -0.84314 -0.98848 1.20329 -3.04413 0.77968 2.92550 -1.31787 2.94342 -1.19394 0.84587 -1.30208 0.84374 2.88356 -0.94239 2.13343 -3.07588 -0.00006 1.14647 -2.06090 -1.53792 2.63993 0.61394 0.59036 -1.51499 2.74221 2.67502 0.56967 -1.45631 -3.13110 0.95647 -1.12022 1.06729 -1.12833 3.07817 -1.05908 3.02848 0.95180 1.36734 -2.83053 -0.78377 -0.77623 1.30909 -2.92734 -2.80531 -0.71999 1.32676 1.08038 -3.10418 -1.00703 -1.99690 0.10173 2.19888 -0.20318 3.02921 2.86774 -0.18306 -1.17935 2.99919 0.97221 3.02280 0.91815 -1.10883 0.89363 -1.21102 3.04519 -0.96537 -3.08107 1.11662 1.13373 -0.98198 -3.06746 -3.10526 1.06222 -1.02327 -1.02662 1.05730 3.11593 3.13433 -1.06495 0.99368 1.09381 -3.10546 -1.04683 -2.45460 0.77034 -0.30988 2.91506 1.71476 -1.34348 3.02208 -0.20276 -0.20294 2.85540 1.34092 -0.77657 -2.88108 -1.71380 2.45189 0.34738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000018 0.003738 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.896387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 8 17 8 18 12 34 15 6 7 9 12 8 19 20 10 14 11 13 21 22 11 23 24 25 26 27 28 15 29 30 15 16 31 32 33 35 36 37 38 39 40 1.4758 1.4723 1.4692 1.4718 1.4685 0.992 1.2684 1.5672 1.5369 1.5572 1.5705 1.5457 1.106 1.1073 1.5205 1.38 1.5392 1.5394 1.1058 1.1072 1.5541 1.1017 1.1077 1.1049 1.1042 1.1036 1.1038 1.5246 1.1035 1.1101 1.4989 1.5209 1.1074 1.1037 1.1027 1.1056 1.1015 1.1078 1.1012 1.1073 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 A74 A75 A76 A77 A78 8 8 12 6 6 6 7 7 9 5 5 5 8 8 19 5 5 10 1 1 1 2 2 6 5 5 5 13 13 21 7 7 7 11 11 23 8 8 8 10 10 25 3 3 3 5 5 27 9 9 9 15 15 29 7 7 15 4 4 13 14 14 14 31 31 32 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 34 7 9 12 9 12 12 8 19 20 19 20 20 10 14 14 2 6 11 6 11 11 13 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 15 29 30 29 30 30 15 16 16 13 14 14 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 115.5277 115.2182 108.695 109.2246 109.7605 109.5935 112.6679 108.9338 106.5988 116.0452 108.6139 108.2951 108.8502 106.9073 107.8497 114.1589 123.8507 121.8812 109.9465 105.0779 112.8863 112.3115 104.1918 112.5922 113.658 108.016 108.9447 108.6462 110.1975 107.1547 108.2821 111.4672 111.6968 109.2865 108.6494 107.404 111.5976 107.7697 109.736 109.7753 110.841 106.9656 112.3867 111.5432 104.4904 111.1385 108.77 108.1805 110.3841 111.6616 110.7866 108.8392 107.7736 107.2581 120.301 123.9761 115.5373 121.8275 121.7248 116.2684 111.7484 112.4422 108.6358 107.7528 107.2212 108.8769 110.9924 105.3591 111.6033 110.081 109.583 109.1342 105.3306 111.48 111.148 109.2368 110.0749 109.4877 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 17 17 17 8 8 8 18 18 18 8 8 8 34 34 34 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 14 14 14 5 5 10 10 1 1 1 2 2 2 6 6 6 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 29 29 30 30 7 7 16 16 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 17 17 17 8 8 8 18 18 18 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 6 11 35 36 37 1 6 11 38 39 40 5 27 28 8 19 20 8 19 20 8 19 20 10 14 10 14 10 14 13 21 22 13 21 22 13 21 22 3 27 28 3 27 28 3 27 28 1 2 11 1 2 11 1 2 11 11 23 24 11 23 24 15 16 15 16 10 25 26 10 25 26 10 25 26 15 29 30 15 29 30 15 29 30 8 25 26 8 25 26 8 25 26 4 14 4 14 4 14 4 13 4 13 31 32 33 31 32 58.8568 179.9238 -57.0111 -44.1545 -163.2833 78.398 60.9867 -55.6323 -177.7802 -167.4587 74.1815 -48.2718 -56.7555 68.8302 -174.5228 44.6711 167.6319 -75.495 168.6552 -68.384 48.4891 -74.5963 48.3645 165.2376 -53.9992 122.2572 -176.2532 0.0032 65.6762 -118.0674 -88.1215 151.2456 35.17 33.8301 -86.8029 157.1215 153.2644 32.6315 -83.4441 -179.3458 54.8483 -64.1449 61.2079 -64.5979 176.4088 -60.6225 173.5717 54.5784 78.3476 -162.1506 -44.9061 -44.4894 75.0125 -167.743 -160.74 -41.2382 76.0063 61.9106 -177.8444 -57.687 -114.4282 5.8168 125.9743 -11.6402 173.5369 164.3368 -10.4861 -67.5759 171.8281 55.6914 173.1688 52.5728 -63.5639 51.2062 -69.3899 174.4734 -55.3351 -176.5497 63.9643 64.9427 -56.2718 -175.7578 -177.9394 60.8461 -58.6399 -58.8298 60.5856 178.5331 179.5728 -61.0117 56.9357 62.6652 -177.9194 -59.9719 -140.6171 44.1701 -17.7389 167.0482 98.2727 -76.9401 173.141 -11.6408 -11.616 163.6021 76.8624 -44.4663 -165.0437 -98.1844 140.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 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6.066966 6.605345 6.098373 4.458153 4.521549 5.920238 6.193505 7.740470 6.225333 7.898904 8.524396 9.090811 7.918251 3.377140 4.578140 4.977931 0.000000 3.537490 2.141486 6.515601 7.568082 4.335963 2.797594 5.203465 2.889307 4.890410 5.314910 4.188687 5.097291 5.436143 6.187876 6.409525 7.378544 4.416807 1.107327 2.488052 2.582667 5.863311 4.397023 6.225834 5.647026 4.193551 4.704985 5.099125 4.947771 6.154075 4.788038 7.274527 7.843747 8.189297 6.872225 4.116979 4.913501 5.296404 1.800668 0.000000 2.556325 2.136518 6.348529 8.460374 4.621799 3.189456 5.472086 2.690732 5.549728 5.208519 4.106086 4.882472 6.420569 6.697373 7.220261 7.814749 3.089054 1.106211 2.740461 3.561594 6.351105 5.161938 6.159079 5.209182 4.522855 4.321512 4.536806 4.716490 7.243701 5.982576 7.777688 8.039882 8.745748 6.744038 2.817063 3.331309 4.133652 1.809057 1.807530 0.000000 0.6803838 0.2756118 0.2731589 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10797 LenP2D= 35399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.42D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 219 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.075873410376 -846.148234326970 -0.072360916594 -846.369609705865 -0.221375378896 -846.407129124313 -0.037519418448 -846.442988282697 -0.035859158384 -846.445302751001 -0.002314468304 -846.445414565731 -0.000111814730 -846.445473228719 -0.000058662988 -846.445475692263 -0.000002463544 -846.446219317833 -0.000743625571 -846.446220671362 -0.000001353528 -846.446220570634 0.000000100727 -846.446220727960 -0.000000157326 -846.446220738583 -0.000000010623 -846.446220740203 -0.000000001620 -846.446220740450 -0.000000000247 -846.446220740436 0.000000000015 -846.446220740480 -0.000000000044 -846.446220740 18 8.432801194538e+02 -4.980782954006e+03 1.789070413040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93625866e+00 5.36063319e-01 2.39806113e-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 40 8 8 8 8 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 1 1 0.004195624 -0.015180973 -0.012353761 -0.002581054 0.019131642 0.012442008 0.015783469 -0.010860998 -0.017333775 0.079357038 0.015336289 0.004212618 -0.003091515 -0.009424206 0.000496345 0.001471586 0.000200402 0.009111320 -0.020218360 -0.008177757 -0.008414289 0.002738712 0.001551681 0.010170088 0.001395976 -0.008832805 -0.007909884 0.004933241 0.011406500 -0.011175200 0.000368777 0.004189599 0.002609940 -0.010254730 0.000791204 -0.002805765 0.003433907 -0.009558877 0.008931874 0.025559754 0.001318744 0.006705421 -0.070505242 -0.016604232 -0.000989685 0.009370537 0.012289694 -0.004368164 -0.002589013 -0.003762354 -0.003721568 -0.003103117 0.003382981 0.004060860 -0.000299723 0.002064068 -0.002341659 0.000983046 0.001963623 -0.000947375 -0.002400367 0.004115556 0.004287621 -0.003061624 0.000576970 0.001269065 -0.000697980 -0.003413427 0.001695116 -0.001194812 0.000824856 0.002628268 0.000153355 -0.004427217 -0.002967029 -0.001390267 -0.002528345 -0.000623058 -0.000831257 -0.004739715 0.004519298 -0.002590388 0.002950710 0.005481244 -0.000027998 0.003510510 -0.002158444 -0.002155787 0.002361913 -0.000284048 -0.001972585 0.004175392 0.003385860 -0.002053708 0.003465545 -0.003279876 -0.001554247 -0.003109410 0.001185297 0.004894888 0.009392923 -0.000719050 -0.004915017 0.004519911 0.002720436 -0.006064845 0.002901275 -0.004146114 -0.003120033 0.008619038 -0.006463481 -0.004817110 -0.005053872 0.004076667 0.000335973 -0.009077138 0.005958363 -0.003485105 -0.006289699 -0.002945484 0.079357038 0.011876453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.463642488267 -846.463661273585 -0.000018785318 -846.463659955999 0.000001317586 -846.463661741095 -0.000001785095 -846.463661800170 -0.000000059076 -846.463661818410 -0.000000018239 -846.463661820535 -0.000000002125 -846.463661820749 -0.000000000215 -846.463661820767 -0.000000000018 -846.463661821 9 8.423197194610e+02 -4.938196960589e+03 1.768348055568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.776045 -18.773441 -18.756948 -18.746156 -10.011352 -9.979237 -9.943626 -9.941016 -9.938740 -9.931479 -9.931061 -9.920762 -9.914336 -9.911635 -9.911305 -9.901393 -9.898664 -9.889532 -0.970847 -0.938895 -0.924546 -0.912358 -0.791533 -0.732398 -0.724886 -0.683464 -0.675618 -0.633702 -0.623328 -0.619492 -0.594328 -0.580581 -0.535554 -0.524463 -0.501696 -0.463190 -0.460247 -0.447856 -0.442250 -0.426573 -0.421248 -0.410274 -0.405803 -0.395155 -0.387290 -0.380769 -0.378602 -0.376212 -0.373655 -0.369261 -0.356070 -0.350750 -0.340551 -0.337910 -0.335100 -0.329954 -0.325721 -0.319566 -0.306378 -0.294874 -0.290347 -0.284411 -0.271220 -0.254430 -0.231382 -0.226299 -0.225098 -0.213301 -0.192945 -0.090237 0.007281 0.037250 0.043026 0.051008 0.069767 0.082889 0.086805 0.090548 0.098051 0.105974 0.110110 0.116805 0.120195 0.126678 0.132705 0.135570 0.137386 0.143018 0.146161 0.147692 0.151672 0.158942 0.167415 0.168104 0.171873 0.179514 0.180842 0.185856 0.186621 0.189716 0.193430 0.203530 0.210569 0.215758 0.221833 0.229453 0.238437 0.247984 0.253091 0.258332 0.262987 0.268140 0.281180 0.290594 0.298290 0.301584 0.311167 0.318882 0.320497 0.328218 0.337565 0.339940 0.346390 0.349827 0.356293 0.373700 0.383903 0.389321 0.394638 0.399085 0.416848 0.425442 0.434467 0.438012 0.453223 0.466544 0.479636 0.490075 0.498287 0.515457 0.523903 0.526699 0.543693 0.549425 0.559127 0.568418 0.577569 0.598648 0.621336 0.634236 0.668463 0.676667 0.691469 0.717923 0.734540 0.780238 0.794473 0.806606 0.816258 0.822075 0.853443 0.868329 0.877865 0.890764 0.900303 0.909202 0.915158 0.934426 0.955794 0.963304 0.970785 0.980511 0.991545 1.003065 1.033436 1.039826 1.060690 1.070185 1.078559 1.085337 1.100002 1.101091 1.118195 1.123111 1.130539 1.143400 1.148478 1.174913 1.178451 1.185926 1.209333 1.221798 1.228096 1.261628 1.277619 1.303459 1.308640 1.344006 1.369313 1.420554 1.469372 1.512898 1.684531 1.705644 1.772311 1.822714 22.370384 22.489164 22.518108 22.556446 22.564611 22.583620 22.614634 22.627518 22.642859 22.658450 22.663068 22.691866 22.744822 22.784297 41.504887 41.559522 41.567163 41.590577 29.117147 29.116868 29.118551 29.117085 15.962033 15.955693 15.958342 15.958297 15.958332 15.954714 15.957587 15.954202 15.955878 15.955606 15.955005 15.955415 15.956513 15.955621 2.341578 2.617405 2.525370 2.672171 1.446891 1.494519 1.478903 1.515381 1.567376 1.571034 1.511629 1.526296 1.609300 1.436461 1.375484 1.714492 1.494401 1.449645 1.344628 1.488735 1.159312 1.094550 1.302307 1.238984 1.198722 1.225274 1.151548 1.336482 1.304122 1.233620 1.469505 1.082085 1.434613 1.343054 1.369808 1.521155 1.340381 1.363383 1.392341 1.492409 1.801498 1.605357 1.514406 1.583742 1.970085 2.103706 2.138369 1.623206 2.232641 2.170109 2.318499 1.831994 1.728423 1.417186 1.852010 1.838244 1.276237 1.199677 1.251255 1.248808 1.393459 1.278307 1.374398 1.552852 1.391414 1.201402 1.536612 1.500116 1.418322 1.246217 1.302988 1.536341 1.259338 1.401881 1.203866 1.232704 1.410133 1.461195 1.461745 1.298147 1.486489 1.485830 1.224080 1.657829 1.505814 1.554073 1.573023 1.480494 1.567045 1.322366 1.827704 1.484594 1.639633 1.640616 1.400483 1.432173 1.675977 1.583276 2.249062 1.804446 1.988288 1.644287 1.700833 1.672304 2.077816 1.863417 1.898620 2.194551 2.159662 2.335413 2.186789 1.971382 1.959657 1.853854 2.019478 2.341272 2.002596 2.259214 2.378980 2.006089 2.043125 2.159472 2.375726 2.101139 2.309348 2.176259 2.098093 2.163686 2.515231 2.085602 2.108529 2.120676 2.125373 2.355845 2.365581 2.362343 2.444612 2.349747 2.538927 2.618709 2.683455 2.519538 2.567689 2.715521 2.858779 2.704139 2.857816 2.907365 2.880597 2.885029 2.946539 2.832084 2.897043 2.982054 2.923113 2.797637 2.891316 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|40 H 1S|2S 1.13240 0.85933 0.94121 0.93005 1.11008 1.17274 1.12637 0.30922 0.39103 0.32598 1.13239 0.85931 0.94144 0.93129 1.16561 1.10801 1.13612 0.35052 0.32292 0.33646 1.13236 0.85947 0.94738 0.90475 1.11439 1.10248 1.21849 0.35874 0.32865 0.46232 1.13255 0.85914 0.97675 0.86447 1.05290 1.24316 1.06654 0.22714 0.41784 0.38188 1.17436 0.81379 0.71998 0.56005 0.86238 0.85720 0.85958 0.00350 -0.05016 -0.03693 1.17427 0.81403 0.71973 0.68740 0.86843 0.89883 0.90444 0.10015 0.17926 0.22727 1.17448 0.81375 0.74739 0.49176 0.90305 0.88904 0.74685 -0.10105 -0.14525 0.17095 1.17467 0.81378 0.76103 0.45998 0.79685 0.92791 0.69290 0.01584 0.05578 -0.03818 1.17426 0.81417 0.71780 0.67427 0.88259 0.88138 0.90626 0.12027 0.16719 0.15361 1.17422 0.81412 0.71638 0.71694 0.87963 0.91408 0.89508 0.14327 0.16733 0.16439 1.17426 0.81412 0.72305 0.65358 0.88729 0.87974 0.90531 0.15723 0.13554 0.19185 1.17443 0.81407 0.74044 0.65951 0.80427 0.96479 0.80674 0.10124 0.26180 0.10833 1.17424 0.81414 0.72333 0.65637 0.91252 0.88388 0.89131 0.19858 0.15862 0.14593 1.17442 0.81380 0.74631 0.50213 0.89765 0.88174 0.79380 -0.04600 -0.02196 0.21232 1.17465 0.81375 0.79094 0.37555 0.84884 0.86284 0.74106 0.05799 0.08982 0.16094 1.17417 0.81430 0.72029 0.73149 0.94669 0.87231 0.91823 0.26776 0.17726 0.21007 1.17435 0.81430 0.74570 0.68148 0.81725 0.87267 0.94411 0.13730 0.15809 0.19446 1.17434 0.81430 0.74539 0.68476 0.89205 0.79887 0.94410 0.17229 0.11578 0.19420 0.51184 0.25538 0.51025 0.24915 0.50910 0.22445 0.51450 0.27409 0.51535 0.24319 0.51147 0.25965 0.50986 0.23991 0.51381 0.24193 0.51426 0.24094 0.51682 0.26724 0.50886 0.24296 0.50824 0.26582 0.50682 0.26062 0.51044 0.26923 0.50351 0.21613 0.48718 0.16909 0.50979 0.25007 0.51346 0.25277 0.51445 0.27450 0.51359 0.25474 0.51484 0.26662 0.51064 0.25676 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 40 O O O O 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 H H -0.298403 -0.284074 -0.429024 -0.222372 0.236263 -0.573820 0.309031 0.339449 -0.491806 -0.585427 -0.521974 -0.435630 -0.558930 0.045792 0.083614 -0.832567 -0.539706 -0.536078 0.232775 0.240597 0.266452 0.211413 0.241459 0.228874 0.250226 0.244258 0.244802 0.215938 0.248182 0.225935 0.232561 0.220326 0.280358 0.343735 0.240142 0.233775 0.211051 0.231666 0.218541 0.232594 0.00000 -2.12197242e+00 4.40979420e-01 1.79756544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3935 1.1209 0.4569 5.5277 -122.1011 -104.7242 -113.0422 1.9243 -1.7315 -11.9396 -8.8119 8.5649 0.2470 1.9243 -1.7315 -11.9396 -139.7692 2.9091 24.1513 4.7479 -8.7286 -26.5676 -8.9538 13.2598 11.8544 2.0878 -4108.8360 -1132.4055 -1116.6120 -36.0781 -96.6470 -3.9233 2.0759 33.5213 -58.2754 -806.5132 -788.9631 -399.6654 -57.4117 33.5068 30.6360 0 -846.4636618 9.347E-9 3.262E-5 -6.5514386,6.3678249,0.1836138,1.430672,-1.2873241,-8.8768262 C01 [X(C14H22O4)] -2.1219724 0.4409794 0.1797565 @ -0.000070206 0.000012500 -0.000042022 -0.000011869 -0.000061633 -0.000060273 -0.000037707 -0.000004410 -0.000063098 0.000065222 0.000004791 -0.000003191 -0.000042924 -0.000037328 -0.000044195 0.000029338 0.000001104 0.000022398 0.000090652 0.000008617 0.000012219 0.000105691 0.000073903 0.000121966 0.000011684 -0.000006609 0.000064793 -0.000041042 0.000032573 0.000015728 -0.000003281 0.000024588 -0.000048069 0.000000511 -0.000028842 0.000058284 0.000022687 -0.000054772 -0.000036910 -0.000023967 0.000006029 -0.000056482 -0.000120085 0.000012279 0.000026178 0.000015205 0.000042325 0.000006667 0.000001317 -0.000025732 0.000014424 -0.000045804 0.000011547 0.000019623 0.000012469 0.000006323 -0.000017678 0.000005257 -0.000009541 0.000007886 0.000000855 0.000021277 -0.000008278 0.000000047 0.000007791 0.000015933 0.000007620 0.000012724 0.000000090 0.000010970 -0.000009309 0.000014766 -0.000004826 -0.000029584 -0.000003867 0.000014037 0.000007869 0.000001514 -0.000005299 -0.000015495 -0.000010055 -0.000016030 -0.000019815 -0.000013818 -0.000015274 0.000000421 -0.000018215 0.000000841 0.000025496 -0.000004534 -0.000001966 -0.000013692 -0.000021915 -0.000004843 -0.000017607 0.000020760 -0.000004967 -0.000007389 -0.000000310 0.000050511 0.000031881 0.000004018 0.000003461 -0.000004214 -0.000009797 -0.000000984 0.000011084 0.000005669 -0.000007563 -0.000016425 0.000010106 0.000010540 -0.000014903 -0.000000039 -0.000011055 0.000014024 -0.000004368 0.000010776 0.000008155 0.000024089 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,13,9,11,6,12,14,7,15,5,8,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3,12.3,16.1/rA:40OOOO1CCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s5;s7;s8s10;s3s5;s9;s7;s4s13s14;s14;s1;s2;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278200 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:16,17,18,10,13,9,11,6,12,14,7,15,5,8,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3,12.3,16.1/rA:40OOOO1CCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s5;s7;s8s10;s3s5;s9;s7;s4s13s14;s14;s1;s2;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15200.inp" -scrdir="/scratch/" chk=000278200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278200 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000360 0.000078 0.019739 0.006371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.728119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.0655836621 224 520 224 69 69 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 40 40 40 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 0 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,13,9,11,6,12,14,7,15,5,8,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3,12.3,16.1/rA:40OOOO1CCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s5;s7;s8s10;s3s5;s9;s7;s4s13s14;s14;s1;s2;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411599 0.000000 4.400781 6.034056 0.000000 7.199258 7.155695 5.053163 0.000000 3.171007 3.907261 2.525758 4.256395 0.000000 2.398729 2.504398 3.883761 5.314559 1.567234 0.000000 3.688869 4.212809 2.994016 3.650793 1.536856 2.530677 0.000000 1.475782 1.469198 4.604664 6.239530 2.640592 1.545698 2.956585 0.000000 4.571651 5.009630 2.951456 3.619205 1.557193 2.555637 2.575149 3.969033 0.000000 3.106087 3.783094 3.707150 4.949067 2.566470 2.976217 1.520540 2.558366 3.947360 0.000000 2.512740 2.374134 4.800545 5.768165 3.024762 2.566378 2.491938 1.539197 4.412390 1.554080 0.000000 3.057643 4.661609 1.468477 5.320272 1.570469 2.563856 2.528753 3.273103 2.507676 3.091263 3.782546 0.000000 5.589032 5.492127 4.133567 2.443901 2.592011 3.367972 2.886979 4.652455 1.539421 4.349915 4.768626 3.863539 0.000000 5.055435 5.293252 3.652070 2.419721 2.574741 3.643561 1.380044 4.194863 2.920223 2.536367 3.531544 3.612138 2.567879 0.000000 5.950095 5.979607 4.117266 1.268363 3.003785 4.058475 2.497752 5.011217 2.515776 3.898715 4.658480 4.164973 1.524582 1.498946 0.000000 6.021541 6.190255 4.706731 2.847429 3.992794 4.951675 2.561917 5.176681 4.431237 3.042163 4.123275 4.852070 3.918790 1.520861 2.554485 0.000000 1.472284 2.931601 5.499050 8.338576 4.518539 3.777585 4.729456 2.493643 5.986401 3.733427 3.010362 4.306244 6.926032 6.055283 7.126963 6.770173 0.000000 2.943515 1.471808 6.587137 7.991844 4.527826 2.977773 5.227602 2.483424 5.387250 5.020678 3.753604 5.133017 6.011837 6.331040 6.796534 7.401086 3.532588 0.000000 2.495630 2.874493 4.078735 6.081602 2.187684 1.105988 3.473148 2.171882 2.846229 3.919997 3.499111 2.685949 3.913462 4.585796 4.839736 5.959924 3.921455 2.799994 0.000000 3.327630 2.585961 4.682995 5.012796 2.184456 1.107296 2.882275 2.147279 2.677807 3.493151 2.908716 3.501906 3.007766 3.675194 3.833987 4.958642 4.588550 3.023886 1.788876 0.000000 5.143564 5.938844 2.384238 3.692836 2.170924 3.449845 3.026260 4.770972 1.105842 4.396818 5.139520 2.493509 2.163625 3.224691 2.783470 4.630192 6.525516 6.314966 3.629277 3.742556 0.000000 4.660513 4.977340 3.600457 4.516782 2.184079 2.594672 3.484119 4.130934 1.107190 4.710082 4.902075 2.931966 2.184633 3.963491 3.479368 5.481730 6.127820 5.046339 2.481688 2.640288 1.780736 0.000000 4.083032 4.551380 4.417144 4.986048 3.522365 3.999385 2.179874 3.504069 4.752022 1.101682 2.181709 4.056552 4.902454 2.658981 4.137328 2.559002 4.467300 5.896247 4.989360 4.365384 5.136348 5.611235 0.000000 2.786361 4.145119 3.310092 5.691211 2.833958 3.316369 2.187318 2.809824 4.301789 1.107690 2.177864 2.751733 5.004716 3.304454 4.630634 3.811626 3.278008 5.253126 4.041391 4.092806 4.572292 5.004291 1.780644 0.000000 3.433936 2.513293 5.450708 5.414841 3.392968 2.861561 2.733970 2.151283 4.525561 2.190411 1.104909 4.484293 4.534442 3.430358 4.399476 3.929938 3.965797 3.911110 3.880699 2.769258 5.369482 5.014078 2.523231 3.093818 0.000000 2.741528 2.637057 5.559719 6.741214 4.041086 3.514086 3.464619 2.176279 5.483333 2.203498 1.104185 4.568289 5.867650 4.456985 5.680677 4.803906 2.650211 4.039674 4.317177 3.894042 6.165603 5.947896 2.512987 2.525404 1.775400 0.000000 2.340976 4.338331 2.136507 6.084684 2.221368 2.776637 2.824149 2.931883 3.487634 2.798740 3.394617 1.103637 4.746002 4.077558 4.913573 5.124287 3.383802 4.897202 2.927511 3.836892 3.579632 3.872585 3.768314 2.147855 4.298087 3.962179 0.000000 3.350756 4.944879 2.045937 5.945917 2.190938 2.816858 3.480676 3.716457 2.670291 4.100747 4.556680 1.103767 4.189347 4.508544 4.805486 5.843777 4.662341 5.098202 2.490845 3.727757 2.605468 2.683148 5.111875 3.758340 5.227531 5.333335 1.787868 0.000000 6.571691 6.459850 4.749449 2.570929 3.552434 4.312429 3.941022 5.680533 2.200384 5.428917 5.867434 4.650947 1.103519 3.479558 2.151429 4.702182 7.947802 6.844504 4.692583 3.904111 2.499564 2.552958 5.950407 6.043855 5.604524 6.967759 5.624588 4.816846 0.000000 5.476804 4.912438 4.916379 3.003222 2.890780 3.147185 3.139641 4.336441 2.194321 4.412275 4.480677 4.365397 1.110087 2.943974 2.142404 4.198359 6.765858 5.414151 3.758115 2.451704 3.094186 2.529149 4.961243 5.201677 4.047827 5.562323 5.110100 4.675039 1.782387 0.000000 6.151026 5.953215 5.576818 3.422605 4.478589 5.131239 3.022543 5.152705 5.019820 3.196477 3.935029 5.498079 4.381163 2.188047 3.150609 1.107429 6.776421 7.246351 6.208051 4.995482 5.408984 5.987833 2.552361 4.123620 3.513641 4.504438 5.662896 6.483118 5.206316 4.386340 0.000000 5.985975 6.483505 4.556102 3.755313 4.302124 5.325890 2.836700 5.365823 4.957589 2.926120 4.228830 4.840724 4.726743 2.193840 3.420351 1.103750 6.580889 7.740730 6.299086 5.534491 5.022465 6.025671 2.254133 3.444382 4.272699 4.740765 4.946096 5.903423 5.537196 5.092910 1.786074 0.000000 7.020121 7.155360 5.209860 2.343494 4.699748 5.763358 3.421318 6.158378 4.819097 4.107911 5.182986 5.552726 4.083006 2.144961 2.571203 1.102726 7.834491 8.309012 6.726958 5.684197 4.887183 5.880861 3.651122 4.828710 4.919504 5.895398 5.961215 6.482641 4.645166 4.468951 1.779185 1.794949 0.000000 4.616316 6.129077 0.992037 4.613737 2.679877 4.121466 2.592919 4.675844 3.244008 3.231104 4.545501 2.018526 4.134181 3.071231 3.758675 3.905257 5.596440 6.881602 4.550663 4.845069 2.761351 4.100216 3.745004 2.899945 5.150669 5.268320 2.458392 2.877286 4.824115 4.911000 4.819399 3.640727 4.412536 0.000000 2.134502 2.519754 6.417162 8.766618 5.102151 4.099566 5.267955 2.671724 6.518613 4.257005 3.170513 5.150860 7.315868 6.533953 7.566218 7.206768 1.105556 3.089408 4.267509 4.702354 7.189072 6.593700 4.908697 4.036185 3.911635 2.651037 4.328310 5.476308 8.343129 6.991468 7.054720 7.112054 8.283160 6.491265 0.000000 2.059113 3.784332 5.766856 9.130674 5.125287 4.442780 5.519307 3.372098 6.527027 4.616886 4.057304 4.621963 7.621473 6.878316 7.903215 7.651580 1.101479 4.048656 4.347176 5.336887 6.965589 6.572953 5.380989 3.990318 5.033029 3.737321 3.652500 4.794807 8.594067 7.535493 7.747089 7.404514 8.694171 5.988995 1.808793 0.000000 2.143780 3.565141 5.437300 8.208347 4.697977 4.245645 4.580446 2.934879 6.240417 3.339724 2.887554 4.448969 7.096834 5.828291 7.060230 6.324864 1.107787 4.443657 4.595760 5.053518 6.698934 6.563779 3.868308 2.773080 3.903235 2.311098 3.451388 5.014986 8.155570 7.007428 6.321714 5.989655 7.406649 5.357668 1.808433 1.800103 0.000000 3.821530 2.058143 7.661348 8.835636 5.569385 4.016948 6.149447 3.370095 6.415785 5.827412 4.424488 6.210847 6.922711 7.200077 7.678899 8.172171 4.087363 1.101227 3.892501 3.928436 7.374926 6.066965 6.605345 6.098372 4.458153 4.521549 5.920237 6.193504 7.740469 6.225332 7.898904 8.524395 9.090810 7.918250 3.377140 4.578139 4.977931 0.000000 3.537491 2.141486 6.515601 7.568082 4.335964 2.797594 5.203465 2.889308 4.890410 5.314910 4.188688 5.097291 5.436143 6.187876 6.409526 7.378544 4.416808 1.107327 2.488052 2.582667 5.863312 4.397023 6.225834 5.647026 4.193553 4.704986 5.099125 4.947771 6.154075 4.788038 7.274527 7.843747 8.189297 6.872225 4.116979 4.913502 5.296405 1.800668 0.000000 2.556325 2.136517 6.348530 8.460374 4.621800 3.189456 5.472086 2.690732 5.549728 5.208518 4.106086 4.882472 6.420568 6.697373 7.220261 7.814749 3.089054 1.106211 2.740461 3.561593 6.351105 5.161938 6.159079 5.209182 4.522855 4.321512 4.536807 4.716490 7.243701 5.982576 7.777688 8.039882 8.745748 6.744039 2.817062 3.331309 4.133653 1.809057 1.807530 0.000000 C14H22O4 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 0 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,13,9,11,6,12,14,7,15,5,8,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3,12.3,16.1/rA:40OOOO1CCC3CCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s5;s7;s8s10;s3s5;s9;s7;s4s13s14;s14;s1;s2;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s3;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6803839 0.2756118 0.2731589 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= 11628 NPrTT= 58414 LenC2= 10797 LenP2D= 35399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.42D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.107008496461 -846.140028422608 -0.033019926148 -846.338168067545 -0.198139644937 -843.798861618502 2.539306449043 -846.165579884994 -2.366718266492 -846.452621634385 -0.287041749392 -846.462463793317 -0.009842158932 -846.463280989635 -0.000817196317 -846.463332351685 -0.000051362050 -846.463335778048 -0.000003426363 -846.463625639877 -0.000289861829 -846.463626549037 -0.000000909160 -846.463626351346 0.000000197690 -846.463626656116 -0.000000304769 -846.463626716713 -0.000000060597 -846.463626718129 -0.000000001416 -846.463626718429 -0.000000000299 -846.463626718449 -0.000000000020 -846.463626718428 0.000000000020 -846.463626718 19 8.423198962891e+02 -4.938197099628e+03 1.768347992958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239442. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.51D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.82D+02 2.68D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.93D-01 3.13D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.12D-04 7.40D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 6.93D-09 4.62D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.16D-13 3.43D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.91D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.310 -2.255 149.517 12.392 2.333 134.526 358.409 -1.697 241.979 40.829 1.322 239.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3505.200S 2018-03-25T17:34:39.000+02:00 -18.77605 -18.77344 -18.75694 -18.74616 -10.01135 -9.97924 -9.94363 -9.94102 -9.93875 -9.93148 -9.93106 -9.92077 -9.91433 -9.91163 -9.91130 -9.90139 -9.89866 -9.88953 -0.97085 -0.93890 -0.92454 -0.91236 -0.79153 -0.73240 -0.72489 -0.68347 -0.67562 -0.63370 -0.62333 -0.61949 -0.59433 -0.58058 -0.53555 -0.52446 -0.50170 -0.46319 -0.46024 -0.44786 -0.44225 -0.42657 -0.42125 -0.41028 -0.40580 -0.39515 -0.38729 -0.38077 -0.37860 -0.37622 -0.37366 -0.36926 -0.35607 -0.35075 -0.34055 -0.33791 -0.33510 -0.32995 -0.32572 -0.31957 -0.30638 -0.29487 -0.29035 -0.28441 -0.27122 -0.25443 -0.23138 -0.22630 -0.22510 -0.21330 -0.19295 -0.09024 0.00728 0.03726 0.04302 0.05101 0.06977 0.08288 0.08681 0.09055 0.09806 0.10598 0.11011 0.11680 0.12020 0.12668 0.13271 0.13557 0.13739 0.14303 0.14616 0.14769 0.15167 0.15895 0.16741 0.16810 0.17188 0.17951 0.18084 0.18586 0.18662 0.18972 0.19342 0.20353 0.21057 0.21575 0.22183 0.22944 0.23843 0.24799 0.25309 0.25833 0.26298 0.26813 0.28117 0.29058 0.29830 0.30157 0.31117 0.31887 0.32050 0.32821 0.33757 0.33995 0.34638 0.34983 0.35630 0.37370 0.38390 0.38932 0.39464 0.39909 0.41685 0.42547 0.43445 0.43802 0.45323 0.46656 0.47962 0.49009 0.49830 0.51548 0.52392 0.52672 0.54368 0.54942 0.55916 0.56845 0.57758 0.59864 0.62137 0.63425 0.66845 0.67667 0.69147 0.71793 0.73455 0.78025 0.79447 0.80662 0.81627 0.82208 0.85345 0.86832 0.87787 0.89077 0.90031 0.90921 0.91517 0.93442 0.95580 0.96330 0.97079 0.98051 0.99154 1.00306 1.03344 1.03985 1.06069 1.07019 1.07857 1.08534 1.10000 1.10109 1.11818 1.12310 1.13054 1.14340 1.14848 1.17492 1.17845 1.18592 1.20933 1.22180 1.22809 1.26163 1.27762 1.30343 1.30863 1.34401 1.36931 1.42056 1.46937 1.51290 1.68455 1.70565 1.77231 1.82273 22.37038 22.48916 22.51810 22.55644 22.56461 22.58362 22.61463 22.62752 22.64286 22.65845 22.66307 22.69187 22.74482 22.78429 41.50489 41.55952 41.56716 41.59058 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 40 O O O O 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 H H -0.298494 -0.284143 -0.429010 -0.222361 0.236726 -0.574259 0.308918 0.339860 -0.491787 -0.585400 -0.521957 -0.435895 -0.558893 0.045843 0.083605 -0.832589 -0.539667 -0.536051 0.232791 0.240588 0.266436 0.211385 0.241442 0.228849 0.250177 0.244245 0.244875 0.215953 0.248167 0.225927 0.232592 0.220336 0.280376 0.343741 0.240128 0.233755 0.211052 0.231667 0.218510 0.232564 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 O O O O C C C C C C C C C C C C C C -0.298494 -0.284143 -0.085270 -0.222361 0.236726 -0.100879 0.308918 0.339860 -0.013967 -0.115110 -0.027535 0.024933 -0.084799 0.045843 0.083605 -0.099286 0.145268 0.146690 0.00000 2.12216915e+00 3.82968298e-01 -2.81618713e-01 2.02310378e+02 -2.25467946e+00 1.49517320e+02 1.23917539e+01 2.33300767e+00 1.34525564e+02 -6.3429 0.0000 0.0007 0.0009 10.2119 17.4760 39.4614 75.2050 89.4049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3593 75.1957 89.3731 98.7447 111.1867 117.3755 140.0792 143.0214 155.8484 162.5460 173.8011 200.5625 224.2825 269.8271 271.5922 285.3485 315.6731 323.5687 329.3297 332.9539 349.2791 365.9792 382.7228 425.2138 434.4825 459.2056 511.1139 521.9997 558.0367 570.2213 588.8896 612.0891 682.0006 688.0859 711.2866 774.8474 802.4495 834.1906 866.0058 885.0289 908.2424 940.1633 948.3158 971.0542 983.9419 999.2696 1001.7957 1017.1988 1032.7411 1034.2724 1051.5765 1085.4873 1094.9090 1106.1853 1112.3621 1113.5510 1117.7417 1137.3191 1146.5599 1155.7815 1170.0684 1179.5272 1204.0897 1213.1196 1263.3852 1264.6883 1278.2306 1296.5551 1304.1266 1311.9902 1327.6103 1335.4870 1351.7626 1354.2027 1368.6954 1392.8957 1418.5985 1428.0369 1441.0448 1449.8269 1456.4038 1461.4202 1465.0421 1468.4301 1471.1428 1472.3499 1481.7635 1486.8693 1488.6308 1494.2724 1583.6641 1620.9992 2961.4224 2963.7919 2971.7585 2978.2432 2986.0025 2988.0969 2990.2595 3016.5852 3020.5717 3049.1264 3052.0684 3055.3008 3056.5279 3061.4549 3071.1600 3074.4482 3080.9479 3084.3116 3096.7283 3108.3790 3109.7510 3537.5490 5.3837 4.1844 3.7574 4.1200 2.9242 2.8100 1.1728 2.6368 1.5586 1.7587 1.2623 2.3722 2.7064 1.8703 2.3486 3.1464 1.9872 2.4620 2.8986 2.8880 4.1947 2.6902 2.2689 3.6525 3.8765 3.9149 3.0020 3.8196 3.1752 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