Gaussian 09 GINC-KIMIK2035 CBGUSER 000260730 EM64L-G09RevD.01 19-Feb-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 199.56949999999995 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26950.inp" -scrdir="/scratch/" chk=000260730.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 000260730 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 35 16 16 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 1 34.9688527 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 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 1.0078250 3 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 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 9 11 13 37 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 12 27 28 13 29 30 31 32 33 14 34 35 36 1.7893 1.4524 1.4439 1.424 0.9825 1.5348 1.5346 1.1073 1.1074 1.5319 1.1076 1.1076 1.5345 1.1071 1.1071 1.5286 1.1088 1.1085 1.5352 1.107 1.107 1.103 1.1031 1.5271 1.1076 1.1076 1.5414 1.1025 1.1047 1.096 1.0957 1.0959 1.5285 1.1213 1.1063 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 2 2 2 7 7 25 8 8 8 12 12 27 2 2 2 13 13 29 10 10 10 31 31 32 3 3 3 11 11 14 1 1 1 13 13 35 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 11 37 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 11 14 34 14 34 34 13 35 36 35 36 36 113.4778 112.031 111.4094 109.9016 109.8947 109.869 109.8689 105.7421 111.1893 109.7652 109.7577 110.0269 110.021 105.9466 111.3863 109.9081 109.9061 109.8414 109.8394 105.8088 111.1365 110.7917 110.7835 109.3714 109.4236 105.1551 111.486 109.9785 109.9805 109.7684 109.7693 105.6959 103.1955 109.0193 108.9553 112.6431 112.6884 110.0321 111.6999 109.8685 109.8698 109.6978 109.6987 105.8376 102.8872 109.8684 109.9107 113.4226 110.7266 109.8156 111.6236 111.1876 111.6249 107.4059 107.361 107.4066 109.5221 111.4787 102.6661 112.6759 109.8722 110.1665 109.6431 107.488 108.1699 111.5191 110.8058 109.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 37 37 37 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 11 11 11 34 34 34 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 11 11 11 13 13 13 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 25 26 13 29 30 11 14 34 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 3 14 34 3 14 34 3 14 34 1 35 36 1 35 36 1 35 36 179.3365 59.3971 -60.7016 -179.7118 59.2057 -61.742 68.4091 -56.9758 -174.89 -179.9943 58.0281 -58.0293 57.9871 -63.9905 179.9521 -57.9807 -179.9583 63.9843 179.9959 -58.0316 58.0274 -57.9667 64.0058 -179.9352 57.9674 179.9399 -64.0012 -179.9849 58.2002 -58.1091 -58.1595 -179.9744 63.7163 58.2032 -63.6117 -179.921 179.9997 -58.0047 58.0016 57.9886 179.9842 -64.0096 -57.9932 64.0025 -179.9913 -179.8025 -62.3842 62.8332 -57.1639 60.2545 -174.5282 57.5334 174.9517 -59.8309 -179.9995 58.0265 -58.0235 57.8836 -64.0904 179.8597 -57.8795 -179.8535 64.0966 -60.0862 179.9951 60.0746 61.986 -57.9328 -177.8532 177.8393 57.9206 -61.9999 159.7417 -75.5659 47.6849 -81.6338 43.0586 166.3094 42.3477 167.0402 -69.709 57.7149 -61.2136 177.0442 -65.8992 175.1723 53.4302 171.0141 52.0856 -69.6565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 9045 NPrTT= 43727 LenC2= 7187 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00301 0.00306 0.00310 0.00325 0.00367 0.00399 0.00408 0.00544 0.00920 0.01003 0.01116 0.03411 0.03414 0.03425 0.03472 0.03479 0.03569 0.03833 0.04256 0.04769 0.04773 0.04778 0.04799 0.04813 0.04843 0.04915 0.05257 0.05481 0.05559 0.05762 0.05802 0.06037 0.06272 0.07565 0.08259 0.08366 0.08403 0.08409 0.08426 0.08431 0.10888 0.11166 0.12167 0.12221 0.12253 0.12266 0.12278 0.12282 0.13502 0.13612 0.15224 0.15464 0.15942 0.16000 0.16011 0.16095 0.17214 0.19513 0.21374 0.21857 0.21903 0.21905 0.21908 0.21912 0.22025 0.22294 0.23216 0.23766 0.26515 0.28861 0.28954 0.28996 0.29009 0.29102 0.29451 0.29719 0.30142 0.31313 0.31783 0.32729 0.32750 0.32794 0.32853 0.32856 0.32858 0.32868 0.32881 0.32892 0.32906 0.32915 0.32920 0.32949 0.33094 0.33235 0.33347 0.33396 0.33594 0.34134 0.34154 0.34247 0.38332 0.40449 0.41242 0.51752 RFO step: Lambda=-4.51478673D-08. 1 2 0.00067895 0.00000041 0.00000025 0.00000004 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 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 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 3.60768 2.77901 2.76890 2.76923 1.87970 2.92033 2.92018 2.09749 2.09744 2.92163 2.09774 2.09816 2.92042 2.09804 2.09829 2.89294 2.09235 2.09266 2.92138 2.09802 2.09812 2.10419 2.10417 2.91792 2.09631 2.09619 2.90820 2.10257 2.09746 2.09091 2.08934 2.09098 2.89016 2.09052 2.07674 2.07613 1.96772 1.87877 1.97568 1.90759 1.90650 1.90779 1.90770 1.85467 1.97006 1.90554 1.90389 1.91234 1.91254 1.85595 1.97793 1.90750 1.90708 1.90696 1.90615 1.85415 1.96066 1.92015 1.91910 1.89785 1.89843 1.86497 1.97753 1.90813 1.90884 1.90560 1.90580 1.85387 1.88536 1.91431 1.91272 1.93192 1.93465 1.88497 1.97206 1.90469 1.90516 1.91193 1.91204 1.85423 1.86481 1.93169 1.93919 1.92772 1.90046 1.89977 1.93682 1.94712 1.93696 1.88129 1.87768 1.88116 1.92942 1.96183 1.83193 1.97658 1.89091 1.86475 1.91593 1.82233 1.84454 1.95755 1.94761 1.96757 3.12718 1.02004 -1.04649 3.10145 1.00188 -1.11091 1.36509 -0.86240 -2.88275 3.13564 1.00428 -1.01711 1.00482 -1.12654 3.13525 -1.01763 3.13419 1.11280 3.12984 -1.02213 0.99997 -1.02263 1.10859 3.13069 1.00060 3.13182 -1.12926 3.12368 1.00681 -1.04263 -1.03197 3.13435 1.08490 0.99812 -1.11875 3.11499 3.14123 -1.01230 1.01080 1.00971 3.13936 -1.12072 -1.01156 1.11809 3.14119 3.13280 -1.05428 1.03701 -1.02080 1.07531 -3.11658 1.00413 3.10024 -1.09165 3.13750 1.00593 -1.01364 1.00643 -1.12513 3.13848 -1.01356 3.13806 1.11849 -1.04177 -3.13996 1.04510 1.08574 -1.01246 -3.11058 3.11323 1.01504 -1.08308 3.02879 -1.03502 1.03034 -1.15228 1.06710 3.13246 0.93292 -3.13088 -1.06553 1.02307 -0.99444 3.06200 -1.17918 3.08650 0.85975 3.02354 1.00603 -1.22072 -0.00006 -0.00001 0.00000 -0.00003 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00028 0.00041 0.00002 0.00016 0.00028 -0.00011 -0.00010 -0.00009 0.00005 -0.00015 -0.00014 0.00001 0.00032 0.00033 0.00047 3.60732 2.77899 2.76888 2.76906 1.87981 2.92033 2.92016 2.09750 2.09745 2.92154 2.09776 2.09818 2.92042 2.09805 2.09830 2.89291 2.09236 2.09267 2.92139 2.09803 2.09813 2.10423 2.10423 2.91794 2.09632 2.09619 2.90828 2.10258 2.09751 2.09094 2.08935 2.09101 2.89028 2.09054 2.07674 2.07611 1.96754 1.87875 1.97568 1.90759 1.90649 1.90780 1.90768 1.85469 1.96999 1.90556 1.90387 1.91236 1.91260 1.85594 1.97788 1.90752 1.90707 1.90698 1.90614 1.85417 1.96063 1.92012 1.91911 1.89789 1.89835 1.86507 1.97754 1.90810 1.90884 1.90559 1.90580 1.85390 1.88533 1.91430 1.91278 1.93197 1.93467 1.88487 1.97204 1.90467 1.90516 1.91192 1.91205 1.85427 1.86475 1.93181 1.93924 1.92776 1.90041 1.89968 1.93679 1.94708 1.93695 1.88134 1.87769 1.88119 1.92942 1.96199 1.83228 1.97647 1.89065 1.86462 1.91592 1.82234 1.84474 1.95753 1.94748 1.96755 3.12753 1.02035 -1.04610 3.10201 1.00236 -1.11042 1.36608 -0.86140 -2.88188 3.13535 1.00400 -1.01739 1.00452 -1.12683 3.13496 -1.01796 3.13388 1.11249 3.12931 -1.02265 0.99949 -1.02316 1.10806 3.13020 1.00010 3.13133 -1.12972 3.12306 1.00618 -1.04338 -1.03260 3.13371 1.08415 0.99753 -1.11935 3.11428 3.14108 -1.01248 1.01064 1.00956 3.13918 -1.12088 -1.01176 1.11786 3.14098 3.13233 -1.05474 1.03647 -1.02129 1.07482 -3.11715 1.00373 3.09984 -1.09213 3.13716 1.00562 -1.01398 1.00613 -1.12540 3.13818 -1.01390 3.13776 1.11815 -1.04185 -3.14006 1.04500 1.08561 -1.01260 -3.11072 3.11315 1.01494 -1.08318 3.02895 -1.03473 1.03024 -1.15199 1.06751 3.13247 0.93308 -3.13060 -1.06563 1.02296 -0.99453 3.06205 -1.17933 3.08636 0.85976 3.02385 1.00636 -1.22024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.003251 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.616870e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 9 11 13 37 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 12 27 28 13 29 30 31 32 33 14 34 35 36 1.9091 1.4706 1.4652 1.4654 0.9947 1.5454 1.5453 1.1099 1.1099 1.5461 1.1101 1.1103 1.5454 1.1102 1.1104 1.5309 1.1072 1.1074 1.5459 1.1102 1.1103 1.1135 1.1135 1.5441 1.1093 1.1093 1.539 1.1126 1.1099 1.1065 1.1056 1.1065 1.5294 1.1063 1.099 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 2 2 2 7 7 25 8 8 8 12 12 27 2 2 2 13 13 29 10 10 10 31 31 32 3 3 3 11 11 14 1 1 1 13 13 35 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 11 37 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 11 14 34 14 34 34 13 35 36 35 36 36 112.7419 107.6457 113.1981 109.2971 109.2344 109.3085 109.303 106.2647 112.8764 109.1795 109.0851 109.5691 109.5803 106.3379 113.3269 109.2919 109.2676 109.2606 109.2141 106.2347 112.3373 110.0165 109.9564 108.739 108.7722 106.8548 113.3043 109.3276 109.3686 109.1826 109.1941 106.2188 108.0233 109.6821 109.5905 110.6906 110.8475 108.0009 112.9907 109.1305 109.1576 109.5454 109.5517 106.2396 106.8458 110.6778 111.1072 110.4503 108.8885 108.849 110.9716 111.5616 110.9796 107.7902 107.5834 107.7824 110.5476 112.4048 104.9619 113.2495 108.3412 106.8421 109.7748 104.4117 105.6843 112.1593 111.5898 112.7335 -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 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 11 11 11 9 9 9 37 37 37 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 11 11 11 34 34 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 9 9 11 11 11 13 13 13 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 25 26 13 29 30 11 14 34 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 31 32 33 31 32 33 31 32 33 3 14 34 3 14 34 3 14 34 1 35 36 1 35 36 1 35 179.1741 58.4441 -59.9594 177.7001 57.4035 -63.6505 78.2139 -49.4121 -165.1696 179.6591 57.5411 -58.2763 57.572 -64.5461 179.6366 -58.3062 179.5758 63.7585 179.3267 -58.5635 57.2943 -58.5926 63.5173 179.3751 57.3303 179.4402 -64.702 178.9737 57.686 -59.7385 -59.1275 179.5848 62.1603 57.1879 -64.0998 178.4757 179.9795 -58.0004 57.9148 57.8522 179.8722 -64.2125 -57.9584 64.0617 179.9769 179.4961 -60.4056 59.4165 -58.4873 61.611 -178.567 57.5325 177.6308 -62.5472 179.7653 57.6356 -58.0774 57.6644 -64.4653 179.8217 -58.0727 179.7976 64.0846 -59.6888 -179.9066 59.8801 62.208 -58.0098 -178.223 178.375 58.1572 -62.056 173.537 -59.302 59.0343 -66.0206 61.1403 179.4766 53.4526 -179.3864 -61.0501 58.6174 -56.9771 175.4397 -67.5622 176.8433 49.2601 173.2358 57.6413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.019032 0.000000 3.039757 3.577576 0.000000 8.386259 4.865355 8.419873 0.000000 7.280888 3.728636 7.254719 1.534774 0.000000 9.672910 6.210406 9.757441 1.534603 2.535750 0.000000 6.021950 2.336615 5.899936 2.530214 1.531927 3.895927 0.000000 10.830578 7.399982 10.949342 2.535152 3.900277 1.534474 5.065365 0.000000 5.039716 1.452445 4.796415 3.888362 2.524308 5.060054 1.528580 6.385527 0.000000 12.124691 8.724461 12.274929 3.901498 5.072936 2.537187 6.394071 1.535246 7.597238 0.000000 3.213501 1.443919 2.422899 6.199855 4.930291 7.460575 3.682233 8.729895 2.421887 9.994979 0.000000 13.308245 9.934085 13.480273 5.069429 6.395271 3.897355 7.599643 2.534282 8.902634 1.527066 11.261065 0.000000 2.716009 2.335272 1.423971 7.149730 6.063747 8.533472 4.641399 9.674103 3.692603 11.034290 1.541371 12.202511 0.000000 1.789295 2.999382 2.440896 7.462045 6.502623 8.876260 5.064592 9.929965 4.323344 11.321382 2.555142 12.424937 1.528515 0.000000 8.165493 4.974719 8.515257 1.107346 2.176879 2.176312 2.761505 2.766042 4.182889 4.195034 6.350636 5.189438 7.168146 7.254263 0.000000 8.689754 4.972942 8.408616 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4.787357 4.443274 5.444974 5.150765 3.127802 2.577097 6.817160 7.050907 2.534329 3.093402 7.740710 7.943790 0.000000 11.878471 9.060459 12.693605 4.251740 5.282211 2.810127 6.685347 2.178496 7.802634 1.109256 10.236308 2.181992 11.459721 11.538421 4.445115 4.783877 5.161446 5.461653 2.581213 3.134483 7.044175 6.823023 3.093439 2.532302 7.965480 7.761787 1.774623 0.000000 2.885802 2.129839 2.787566 6.557842 5.162241 7.712045 4.107846 9.085327 2.700073 10.280222 1.112632 11.632315 2.191541 2.838191 6.679610 6.891767 5.079245 5.353026 7.658431 7.832845 4.615862 4.273439 9.327512 9.182036 3.038542 2.481553 10.365586 10.239072 0.000000 4.282192 2.133115 2.662740 6.586287 5.214604 7.759224 4.134027 9.112880 2.754380 10.321947 1.109928 11.658407 2.169390 3.505507 6.926884 6.668227 5.453047 5.117417 7.924973 7.688616 4.261188 4.639841 9.169383 9.368851 2.532196 3.136638 10.264009 10.446409 1.807719 0.000000 13.461734 10.256986 13.950275 5.315524 6.717978 4.282057 7.851668 2.842554 9.206421 2.198054 11.583687 1.106460 12.624971 12.728325 5.504709 5.193464 7.068075 6.829972 4.813587 4.468720 7.778246 8.005441 2.613610 3.166243 9.315084 9.505318 2.548509 3.108273 11.857762 11.737700 0.000000 14.104878 11.091885 14.781378 6.098883 7.359377 4.780978 8.665715 3.540256 9.914282 2.204869 12.348871 1.105629 13.497749 13.584497 6.272391 6.261669 7.461740 7.456647 4.939376 4.936779 8.790041 8.807821 3.817567 3.820871 10.020849 10.031902 2.529979 2.530973 12.478300 12.512926 1.787234 0.000000 13.090200 10.266008 13.979853 5.319045 6.726781 4.285623 7.857683 2.844183 9.220842 2.198182 11.601226 1.106496 12.628242 12.550199 5.209708 5.491154 6.851723 7.069827 4.476283 4.814448 7.980845 7.805921 3.163443 2.619060 9.505017 9.353996 3.108348 2.547714 11.747945 11.899822 1.785578 1.787175 0.000000 3.788873 2.626364 2.051415 7.401947 6.346847 8.821900 4.892704 9.950252 4.022151 11.345500 2.159544 12.506069 1.106256 2.131504 7.481153 7.288338 6.753853 6.532748 9.118845 8.954520 4.709118 5.002728 9.865217 10.014416 4.266500 4.601764 11.444598 11.576290 3.091611 2.486792 12.477128 13.475187 12.600472 0.000000 2.428321 3.898606 2.762378 8.443954 7.503904 9.900285 6.020178 10.943620 5.305168 12.375522 3.524031 13.468649 2.194248 1.098964 8.211040 8.496601 7.688487 7.985715 10.037519 10.267065 6.078691 5.676633 10.985382 10.770829 5.936023 5.528867 12.666216 12.483362 3.858037 4.345853 13.542425 14.465024 13.372321 2.476109 0.000000 2.446569 2.531683 3.442291 6.683130 5.794578 8.130579 4.332785 9.162135 3.809611 10.585873 2.759518 11.680341 2.186925 1.098641 6.407238 6.809054 5.962803 6.385689 8.247605 8.558557 4.508271 3.881910 9.255884 8.968824 4.636313 4.032732 10.913342 10.673748 3.086618 3.785198 11.793721 12.669943 11.572792 2.550306 1.829726 0.000000 2.593272 4.081621 0.994693 9.012685 7.706836 10.277917 6.457279 11.584071 5.171171 12.855725 2.782037 14.154317 2.005131 2.583723 9.057792 9.197044 7.727211 7.886146 10.293697 10.406323 6.703326 6.497843 11.726658 11.627112 5.407979 5.152943 12.953294 12.867101 2.699654 3.131190 14.307986 15.045669 14.230971 2.865709 2.896991 3.590472 0.000000 1.7896085 0.1062376 0.1032889 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= 181 181 181 181 181 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 43727 LenC2= 7137 LenP2D= 22303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.55D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 181 181 181 181 181 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1042.23560268671 -1041.77245887739 0.463143809317 -1042.56359246693 -0.791133589537 -1042.57938066386 -0.015788196932 -1042.58670921694 -0.007328553080 -1042.58682665924 -0.000117442302 -1042.58683654408 -0.000009884839 -1042.58708468439 -0.000248140307 -1042.58708466390 0.000000020489 -1042.58708480921 -0.000000145313 -1042.58708484277 -0.000000033558 -1042.58708484565 -0.000000002878 -1042.58708484577 -0.000000000117 -1042.58708484573 0.000000000031 -1042.58708485 14 1.038817841987e+03 -4.379293604205e+03 1.333644683851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59582148e-01 3.54170011e-01 1.28843642e-02 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 17 8 8 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 1 -0.017671819 0.033080420 -0.015065300 0.001554370 -0.004461629 -0.004147297 -0.026015409 -0.007030413 0.018907012 0.000289099 0.005377960 0.002795225 0.000494733 -0.004396040 -0.002372850 -0.000217255 -0.005582109 -0.002840493 0.001732741 0.005993389 0.003280424 0.001570041 0.005114812 0.002555354 0.000204845 -0.015915535 -0.008608508 0.001074984 -0.000383834 -0.000334198 0.004170289 -0.014611885 -0.001237325 0.006064679 0.001613425 0.000546348 0.006062395 -0.000902016 0.005547075 0.022352163 -0.036510310 0.000067176 -0.000185108 0.001029673 -0.001611954 0.000004153 -0.000589748 0.001788788 0.000303119 0.000784908 -0.001521347 0.000487980 -0.000734827 0.001507195 -0.000129282 0.000892953 -0.001809545 0.000081757 -0.000877922 0.001822584 -0.000652095 0.002585756 0.002215745 -0.000711311 0.003221457 0.000409824 0.000106054 -0.000975563 0.001948904 -0.000119376 0.000934721 -0.001993249 0.003559037 0.003111660 0.005459887 0.003553358 0.006627419 -0.001026856 -0.000827172 -0.000512076 0.001148816 -0.000947047 0.000526589 -0.001031739 -0.005572387 0.005140642 -0.001818549 -0.004744548 -0.000003951 0.003338216 -0.000588858 -0.005841905 0.003493945 0.006540512 0.002610242 0.000967897 -0.001084388 -0.000809555 -0.006711108 0.003689789 0.011214926 -0.006994055 0.001110646 0.002980787 0.003012662 -0.003995343 0.000913857 0.003658476 -0.001545345 0.006383720 -0.005347178 0.036510310 0.007450299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.60057790711 -1042.60059054115 -0.000012634041 -1042.60059042127 0.000000119881 -1042.60059063774 -0.000000216474 -1042.60059064071 -0.000000002962 -1042.60059064143 -0.000000000724 -1042.60059064150 -0.000000000071 -1042.60059064 7 1.038232962160e+03 -4.353246825993e+03 1.320943954074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 -100.695607 -18.766082 -18.765885 -9.968276 -9.958777 -9.945657 -9.943271 -9.894002 -9.892803 -9.889122 -9.887388 -9.886931 -9.885439 -9.878698 -9.174213 -6.999471 -6.986956 -6.986116 -0.942160 -0.930803 -0.773091 -0.732965 -0.713991 -0.695045 -0.669788 -0.633187 -0.609219 -0.570568 -0.540472 -0.531316 -0.515643 -0.509818 -0.460262 -0.447627 -0.434194 -0.423198 -0.418805 -0.409272 -0.393906 -0.386109 -0.376434 -0.371105 -0.359942 -0.350529 -0.344482 -0.335592 -0.322205 -0.315110 -0.314723 -0.292378 -0.290623 -0.285430 -0.279146 -0.278106 -0.275739 -0.272467 -0.267807 -0.261503 -0.260462 -0.228765 -0.209275 -0.038477 0.031981 0.067348 0.081552 0.083708 0.090795 0.099810 0.106992 0.113867 0.118695 0.121596 0.131295 0.134331 0.137344 0.148474 0.153104 0.157475 0.159900 0.167369 0.167543 0.171723 0.178674 0.182316 0.187437 0.190171 0.194901 0.197974 0.201654 0.207288 0.211499 0.218135 0.228442 0.232355 0.241066 0.242700 0.259214 0.265526 0.274028 0.279973 0.284511 0.290587 0.304037 0.307739 0.309699 0.317886 0.324823 0.326484 0.340269 0.345808 0.362577 0.371027 0.371674 0.379386 0.386309 0.403147 0.414046 0.416759 0.447107 0.450664 0.470913 0.479319 0.494695 0.496697 0.515625 0.518714 0.524240 0.553520 0.572914 0.607948 0.639754 0.684017 0.696734 0.713799 0.736830 0.770802 0.805840 0.837032 0.857236 0.866601 0.877197 0.883292 0.905730 0.926544 0.937368 0.962020 0.968171 0.973634 0.986924 0.992236 1.011405 1.012486 1.016186 1.037727 1.072696 1.079011 1.084578 1.099025 1.111019 1.120294 1.136952 1.147790 1.162484 1.171061 1.172059 1.185115 1.198762 1.215767 1.236043 1.258537 1.276456 1.324048 1.407933 1.523710 1.642411 1.765405 5.902539 5.908950 5.926938 8.663248 22.444547 22.482852 22.536506 22.561921 22.580880 22.603493 22.618342 22.645393 22.666456 22.679494 22.688400 41.489829 41.535973 217.536644 137.017158 29.118648 29.118066 15.959425 15.957226 15.958173 15.959223 15.958396 15.957120 15.958167 15.958946 15.958174 15.958276 15.957725 21.398412 20.480526 20.496649 20.497876 2.430432 2.542926 2.479858 1.363051 1.478425 1.768616 1.581342 1.611379 1.622217 1.560697 1.665047 1.406848 1.231110 1.226477 1.309614 1.336491 0.986111 1.284362 1.041211 1.373291 1.211589 1.156061 1.102378 1.243434 1.222478 1.256018 1.228197 1.627261 1.378065 1.168100 1.262724 1.205309 1.137128 2.039102 1.208635 1.049332 1.981582 1.013116 2.165717 1.751752 2.286347 2.298373 2.156094 2.426680 1.914040 1.541078 1.049266 1.040273 0.940861 1.263105 1.218701 1.327525 1.120001 1.480871 1.547630 1.282558 1.234638 1.021813 1.205060 1.297107 1.227811 1.242657 1.340709 1.222214 0.854001 1.267816 1.248102 1.332681 1.096261 1.379061 1.428388 1.584962 1.460174 1.408569 1.392218 1.557285 1.457513 1.641888 1.477482 1.453212 1.342417 1.310485 1.729612 1.537322 1.082674 1.081115 1.330777 1.606583 1.738981 1.327203 1.673351 1.273794 1.814134 1.767273 1.642194 1.572170 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74383 1.22404 0.97395 1.01238 1.07967 0.93268 1.80176 1.78738 1.79827 0.22791 0.22898 0.22824 0.90497 0.72249 0.85938 0.96344 0.67613 0.92670 1.13238 0.85940 0.94126 0.92048 0.93875 1.17529 1.29862 0.16251 0.41016 0.45406 1.13237 0.85946 0.94725 0.91353 1.07026 1.14440 1.21921 0.34632 0.34708 0.45350 1.17431 0.81422 0.72394 0.61835 0.85760 0.88582 0.90802 0.04605 0.15455 0.19389 1.17430 0.81425 0.72295 0.62003 0.85650 0.88761 0.90871 0.06070 0.15359 0.17881 1.17431 0.81422 0.72383 0.61821 0.85936 0.88514 0.90683 0.04715 0.15516 0.18680 1.17428 0.81421 0.72506 0.61530 0.85432 0.89344 0.91876 0.05566 0.15280 0.19536 1.17432 0.81424 0.72498 0.61167 0.85844 0.88439 0.90658 0.03986 0.15111 0.18737 1.17444 0.81415 0.74533 0.60947 0.76974 0.87108 0.93418 0.01592 0.13635 0.18108 1.17431 0.81428 0.72452 0.60696 0.85300 0.88683 0.90887 0.04967 0.15284 0.18488 1.17442 0.81414 0.74736 0.60156 0.74688 0.90054 0.93826 0.00744 0.13161 0.17348 1.17426 0.81436 0.72497 0.68431 0.88557 0.90193 0.91122 0.17164 0.20409 0.22354 1.17445 0.81407 0.74569 0.52116 0.75913 0.92612 0.86117 0.00752 0.23427 0.05236 1.17449 0.81407 0.73901 0.77554 0.97973 0.72946 0.86904 0.29423 0.10206 0.11707 0.51360 0.29194 0.51362 0.29252 0.51350 0.29475 0.51343 0.29685 0.51359 0.29633 0.51355 0.29736 0.51209 0.27698 0.51203 0.27884 0.51351 0.29826 0.51349 0.29786 0.51505 0.29795 0.51497 0.29456 0.51417 0.29108 0.51418 0.29067 0.51103 0.29837 0.51312 0.26774 0.51094 0.27922 0.51137 0.27310 0.51092 0.27911 0.51251 0.24100 0.50963 0.20522 0.50478 0.19896 0.48131 0.17894 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 Cl O O 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 H -0.092192 -0.292922 -0.433375 -0.376739 -0.377461 -0.371019 -0.399176 -0.352952 -0.251750 -0.356167 -0.235696 -0.695892 -0.095951 -0.594714 0.194463 0.193860 0.191753 0.189722 0.190079 0.189086 0.210930 0.209137 0.188225 0.188659 0.186991 0.190474 0.194751 0.195151 0.190596 0.219140 0.209840 0.215537 0.209965 0.246484 0.285157 0.296260 0.339746 0.00000 8.73757026e-01 7.47254648e-02 1.29914565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2209 0.1899 0.3302 2.2533 -110.9182 -93.5732 -98.7658 0.9248 1.7100 3.2775 -9.8325 7.5126 2.3200 0.9248 1.7100 3.2775 146.6679 -24.9716 87.9686 2.8528 -3.6264 8.3881 43.7694 -14.2919 25.2082 -21.3162 -13261.4439 -332.8476 -698.3925 50.1161 -118.3108 84.5221 23.2114 -363.2208 46.6960 -2053.1094 -2322.0252 -167.4520 97.3461 -95.7536 57.1780 0 -1042.6005906 9.929E-9 1.921E-5 -7.3102304,5.5854011,1.7248293,0.6875407,1.2713096,2.4367693 C01 [X(C11H23Cl1O2)] 0.873757 0.0747255 0.1299146 @ 0.000011490 -0.000061429 0.000024236 0.000008299 -0.000039512 -0.000021686 0.000050401 -0.000038664 0.000038398 0.000004400 -0.000009191 -0.000001641 -0.000025608 0.000003444 0.000001473 -0.000002338 0.000002850 -0.000000443 -0.000002373 -0.000016265 -0.000007538 -0.000003234 -0.000005714 0.000001755 -0.000000002 -0.000015940 -0.000016641 -0.000003593 0.000014943 0.000006121 0.000024101 0.000015443 -0.000009599 0.000016083 -0.000005748 0.000003828 -0.000077187 0.000008918 0.000037002 0.000013849 0.000027347 -0.000086065 -0.000001498 -0.000002901 -0.000000594 0.000001518 -0.000000434 0.000010202 0.000001140 0.000002896 -0.000008616 0.000003097 0.000009546 0.000003107 0.000000278 0.000002249 -0.000009000 -0.000001326 0.000005504 0.000004615 0.000009914 0.000006069 0.000013357 -0.000003139 0.000007066 -0.000001372 -0.000000062 -0.000001249 0.000012673 -0.000001021 -0.000003385 -0.000000330 -0.000004151 0.000016393 0.000012286 0.000002666 0.000025114 -0.000003030 -0.000001898 0.000001923 0.000002962 0.000000335 -0.000002196 -0.000007677 -0.000007041 0.000006758 -0.000000422 -0.000004547 0.000015420 0.000011795 -0.000005079 -0.000006986 0.000013843 -0.000001503 0.000007776 0.000005710 -0.000004200 -0.000008435 -0.000003956 0.000029647 -0.000001832 -0.000004745 -0.000004790 0.000001204 0.000012859 -0.000002832 -0.000007405 0.000019296 -0.000019796 0.000046420 -0.000052161 199.56949999999995 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000260730 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27541.inp" -scrdir="/scratch/" chk=000260730-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 000260730 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 35 16 16 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 1 34.9688527 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 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 1.0078250 3 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 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 (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| 0.000145 0.000042 0.071507 0.028018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.4692847392 194 440 194 61 61 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 37 37 37 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 0 199.56949999999995 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.928738 0.000000 3.162582 3.716679 0.000000 8.227046 5.004692 8.712439 0.000000 7.102347 3.823990 7.448169 1.545372 0.000000 9.501045 6.359802 10.020824 1.545290 2.580204 0.000000 5.874279 2.428852 6.138304 2.576060 1.546061 3.960232 0.000000 10.691294 7.586728 11.293511 2.582157 3.963998 1.545422 5.158208 0.000000 4.920170 1.470587 4.906605 3.938203 2.555967 5.136141 1.530878 6.483304 0.000000 11.981648 8.923608 12.598693 3.965548 5.162531 2.582354 6.505814 1.545928 7.718416 0.000000 3.321384 1.465239 2.469593 6.317152 4.996767 7.575626 3.766008 8.889062 2.444489 10.157295 0.000000 13.196318 10.163209 13.869422 5.158743 6.504664 3.961053 7.734780 2.576591 9.044358 1.544098 11.460290 0.000000 2.821248 2.412933 1.465411 7.402823 6.230037 8.772426 4.832185 9.982180 3.761650 11.334518 1.538952 12.556945 0.000000 1.909103 2.918930 2.488972 7.541642 6.520306 8.959706 5.076382 10.069038 4.273659 11.465570 2.562348 12.613120 1.529409 0.000000 7.977563 5.117530 8.811888 1.109944 2.180328 2.180404 2.800402 2.816672 4.230767 4.257484 6.486416 5.283477 7.442687 7.354103 0.000000 8.586981 5.118868 8.783906 1.109917 2.179496 2.180314 2.805188 2.806703 4.222828 4.251071 6.475948 5.271065 7.454714 7.667213 1.775941 0.000000 6.933679 4.135774 7.608704 2.178903 1.110078 2.803998 2.184554 4.250991 2.797789 5.277577 5.155359 6.684552 6.457994 6.654730 2.537066 3.094152 0.000000 7.622799 4.131838 7.571623 2.177840 1.110297 2.808367 2.184859 4.246308 2.782785 5.276744 5.138231 6.677512 6.466193 6.992877 3.094077 2.529449 1.777203 0.000000 9.372957 6.552446 10.141466 2.180405 2.813832 1.110234 4.251132 2.180115 5.263365 2.810239 7.682736 4.250828 8.935561 9.055332 2.531930 3.095875 2.580301 3.142237 0.000000 9.888785 6.545445 10.107662 2.180186 2.803551 1.110365 4.247773 2.179609 5.246675 2.810390 7.663843 4.248199 8.937447 9.305075 3.095837 2.539593 3.117834 2.573725 1.776182 0.000000 6.355210 2.646737 6.230999 2.811698 2.188183 4.257872 1.107225 5.282016 2.158383 6.693036 4.020009 7.818290 4.901064 5.246716 3.124689 2.584793 3.102933 2.550048 4.793329 4.456257 0.000000 5.495667 2.639474 6.260135 2.826916 2.187533 4.264103 1.107388 5.300999 2.158934 6.705447 4.023646 7.839698 4.877226 4.777964 2.596262 3.158133 2.536032 3.102715 4.450013 4.795805 1.778561 0.000000 10.971316 7.661733 11.347149 2.812473 4.250355 2.180974 5.276236 1.110222 6.658377 2.179538 9.000900 2.800869 10.019873 10.164126 3.144674 2.579856 4.784113 4.433252 3.096195 2.535075 5.164642 5.486708 0.000000 10.508912 7.667775 11.377436 2.812471 4.257602 2.181546 5.278952 1.110277 6.671909 2.179728 9.017273 2.804280 10.018201 9.935829 2.590678 3.128212 4.453383 4.786444 2.537369 3.096308 5.457790 5.186929 1.775918 0.000000 5.632401 2.122614 5.057874 4.254332 2.822831 5.290207 2.188148 6.690280 1.113487 7.830510 2.694507 9.201106 4.106190 4.937608 4.791407 4.430119 3.169578 2.590280 5.488657 5.163856 2.518789 3.093263 6.800121 7.050478 0.000000 4.633675 2.121444 5.100420 4.262478 2.817358 5.290216 2.190135 6.702237 1.113477 7.836185 2.705010 9.215798 4.085583 4.439631 4.460544 4.791818 2.600403 3.134900 5.180687 5.456655 3.094367 2.527956 7.049168 6.838432 1.801663 0.000000 12.285877 9.052042 12.662881 4.249229 5.272646 2.806268 6.680105 2.178193 7.787270 1.109322 10.218154 2.181960 11.457895 11.732581 4.787357 4.443275 5.444973 5.150764 3.127802 2.577097 6.817160 7.050907 2.534329 3.093402 7.740709 7.943789 0.000000 11.878470 9.060459 12.693605 4.251739 5.282211 2.810127 6.685346 2.178496 7.802634 1.109256 10.236308 2.181992 11.459721 11.538421 4.445115 4.783877 5.161446 5.461653 2.581213 3.134483 7.044175 6.823023 3.093439 2.532302 7.965480 7.761787 1.774623 0.000000 2.885802 2.129839 2.787566 6.557842 5.162241 7.712045 4.107846 9.085327 2.700073 10.280222 1.112632 11.632315 2.191541 2.838191 6.679610 6.891767 5.079246 5.353026 7.658431 7.832844 4.615862 4.273439 9.327512 9.182037 3.038542 2.481553 10.365586 10.239072 0.000000 4.282192 2.133114 2.662741 6.586286 5.214604 7.759224 4.134027 9.112880 2.754379 10.321946 1.109928 11.658406 2.169390 3.505507 6.926883 6.668227 5.453047 5.117417 7.924973 7.688615 4.261187 4.639840 9.169382 9.368851 2.532196 3.136638 10.264008 10.446408 1.807719 0.000000 13.461734 10.256987 13.950275 5.315525 6.717978 4.282058 7.851668 2.842554 9.206422 2.198054 11.583688 1.106460 12.624972 12.728326 5.504710 5.193464 7.068075 6.829973 4.813587 4.468721 7.778247 8.005442 2.613610 3.166244 9.315085 9.505318 2.548509 3.108274 11.857763 11.737700 0.000000 14.104878 11.091885 14.781378 6.098883 7.359376 4.780978 8.665715 3.540256 9.914282 2.204869 12.348872 1.105629 13.497749 13.584497 6.272391 6.261669 7.461740 7.456648 4.939376 4.936779 8.790042 8.807821 3.817568 3.820870 10.020849 10.031901 2.529980 2.530973 12.478300 12.512925 1.787234 0.000000 13.090199 10.266008 13.979853 5.319045 6.726780 4.285623 7.857683 2.844183 9.220842 2.198182 11.601226 1.106497 12.628242 12.550199 5.209707 5.491153 6.851723 7.069827 4.476282 4.814448 7.980844 7.805921 3.163443 2.619059 9.505017 9.353995 3.108348 2.547714 11.747945 11.899822 1.785578 1.787176 0.000000 3.788874 2.626364 2.051415 7.401946 6.346847 8.821900 4.892704 9.950252 4.022150 11.345499 2.159543 12.506069 1.106256 2.131504 7.481152 7.288337 6.753853 6.532747 9.118845 8.954520 4.709117 5.002727 9.865217 10.014416 4.266499 4.601763 11.444597 11.576290 3.091611 2.486791 12.477128 13.475186 12.600472 0.000000 2.428322 3.898606 2.762378 8.443955 7.503905 9.900285 6.020179 10.943621 5.305169 12.375522 3.524031 13.468650 2.194249 1.098964 8.211040 8.496601 7.688488 7.985715 10.037520 10.267065 6.078691 5.676633 10.985382 10.770830 5.936023 5.528868 12.666217 12.483363 3.858037 4.345853 13.542426 14.465025 13.372321 2.476109 0.000000 2.446569 2.531683 3.442291 6.683129 5.794578 8.130579 4.332785 9.162135 3.809610 10.585873 2.759517 11.680341 2.186925 1.098641 6.407238 6.809054 5.962803 6.385688 8.247605 8.558556 4.508270 3.881909 9.255883 8.968824 4.636312 4.032732 10.913342 10.673748 3.086618 3.785197 11.793721 12.669943 11.572792 2.550306 1.829727 0.000000 2.593272 4.081621 0.994694 9.012685 7.706836 10.277918 6.457279 11.584072 5.171170 12.855725 2.782037 14.154318 2.005131 2.583724 9.057792 9.197045 7.727212 7.886146 10.293697 10.406323 6.703326 6.497843 11.726658 11.627113 5.407979 5.152944 12.953294 12.867101 2.699655 3.131191 14.307987 15.045670 14.230971 2.865709 2.896991 3.590472 0.000000 C11H23ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:12,10,8,6,4,5,7,9,14,11,13,1,3,2/rA:37ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s8;s2;s10;s3s11;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7896082 0.1062376 0.1032889 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= 9045 NPrTT= 43727 LenC2= 7137 LenP2D= 22303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.55D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1042.26885565785 -1042.35990513794 -0.091049480092 -1042.58859752624 -0.228692388300 -1042.59291352551 -0.004315999268 -1042.60037590889 -0.007462383375 -1042.60046515952 -0.000089250633 -1042.60047674454 -0.000011585018 -1042.60060230319 -0.000125558646 -1042.60060234663 -0.000000043442 -1042.60060245406 -0.000000107433 -1042.60060250341 -0.000000049348 -1042.60060250657 -0.000000003166 -1042.60060250664 -0.000000000070 -1042.60060250663 0.000000000015 -1042.60060251 14 1.038232943787e+03 -4.353246674610e+03 1.320943843577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616259. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.11D-15 1.00D-09 XBig12= 1.13D+02 3.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 9.64D+00 5.58D-01. 111 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 3.08D-02 1.99D-02. 110 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 6.91D-06 2.50D-04. 46 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 3.58D-10 2.16D-06. 3 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 2.46D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.554 -1.197 119.596 -4.259 -3.619 118.837 204.754 2.100 202.519 -10.003 -15.477 204.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.500S 2018-02-19T10:00:55.000+01:00 -100.69560 -18.76608 -18.76588 -9.96827 -9.95878 -9.94566 -9.94327 -9.89401 -9.89281 -9.88913 -9.88739 -9.88694 -9.88544 -9.87870 -9.17420 -6.99946 -6.98694 -6.98611 -0.94216 -0.93080 -0.77309 -0.73297 -0.71399 -0.69505 -0.66979 -0.63319 -0.60922 -0.57057 -0.54047 -0.53132 -0.51565 -0.50982 -0.46026 -0.44763 -0.43420 -0.42320 -0.41881 -0.40927 -0.39391 -0.38611 -0.37644 -0.37111 -0.35995 -0.35053 -0.34448 -0.33559 -0.32221 -0.31511 -0.31472 -0.29238 -0.29062 -0.28543 -0.27915 -0.27811 -0.27574 -0.27247 -0.26780 -0.26150 -0.26046 -0.22877 -0.20927 -0.03848 0.03198 0.06735 0.08155 0.08370 0.09079 0.09981 0.10699 0.11386 0.11869 0.12159 0.13130 0.13433 0.13734 0.14847 0.15310 0.15747 0.15990 0.16737 0.16754 0.17172 0.17867 0.18231 0.18743 0.19018 0.19489 0.19797 0.20166 0.20728 0.21149 0.21814 0.22844 0.23235 0.24106 0.24270 0.25921 0.26552 0.27404 0.27997 0.28453 0.29058 0.30403 0.30773 0.30969 0.31788 0.32482 0.32650 0.34027 0.34579 0.36257 0.37102 0.37167 0.37936 0.38630 0.40314 0.41406 0.41676 0.44710 0.45065 0.47090 0.47932 0.49469 0.49669 0.51563 0.51871 0.52424 0.55354 0.57290 0.60796 0.63975 0.68402 0.69674 0.71381 0.73681 0.77080 0.80585 0.83703 0.85724 0.86660 0.87719 0.88329 0.90573 0.92654 0.93737 0.96201 0.96816 0.97363 0.98692 0.99224 1.01140 1.01248 1.01618 1.03773 1.07270 1.07900 1.08458 1.09902 1.11102 1.12030 1.13695 1.14779 1.16248 1.17106 1.17205 1.18511 1.19876 1.21576 1.23604 1.25854 1.27645 1.32405 1.40793 1.52371 1.64242 1.76539 5.90254 5.90892 5.92696 8.66327 22.44455 22.48284 22.53650 22.56192 22.58087 22.60349 22.61834 22.64539 22.66645 22.67948 22.68839 41.48982 41.53598 217.53666 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 Cl O O 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 H -0.092248 -0.292900 -0.433398 -0.376750 -0.377507 -0.371068 -0.399214 -0.352943 -0.251709 -0.356198 -0.235894 -0.695941 -0.095824 -0.594585 0.194473 0.193872 0.191771 0.189741 0.190097 0.189101 0.210940 0.209149 0.188234 0.188665 0.186994 0.190452 0.194757 0.195161 0.190637 0.219194 0.209859 0.215554 0.209977 0.246469 0.285137 0.296211 0.339733 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 Cl O O C C C C C C C C C C C -0.092248 -0.292900 -0.093665 0.011595 0.004005 0.008130 0.020875 0.023956 0.125736 0.033720 0.173938 -0.060551 0.150645 -0.013237 0.00000 -8.78239320e-01 -6.68114640e-02 -1.01118601e-01 1.73553839e+02 -1.19661933e+00 1.19596047e+02 -4.25933924e+00 -3.61886167e+00 1.18836663e+02 -12.4084 -3.5658 -0.0016 -0.0012 -0.0010 3.4808 12.8587 28.7899 37.5206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7120 27.2876 37.4714 41.4960 69.6135 73.6190 90.8927 109.8224 112.8907 143.3273 150.2632 160.9458 165.8129 186.1606 205.7018 237.6672 257.4794 330.0609 344.5058 407.6302 417.2858 439.7057 482.3307 505.9910 529.1308 665.8836 721.0838 729.1971 754.2720 798.6295 832.0915 863.4342 886.3275 889.7209 924.5117 938.8700 987.7740 992.1910 1009.4932 1018.6897 1044.8924 1048.9035 1055.7352 1078.2794 1079.6337 1084.0482 1102.6533 1126.3585 1149.1609 1171.2951 1187.8696 1202.9870 1218.9019 1222.8345 1225.8211 1259.0767 1262.1151 1274.8666 1281.8425 1282.9655 1292.8529 1295.7261 1301.5741 1317.8099 1336.5626 1350.6959 1355.2682 1358.0132 1368.8660 1391.1560 1402.2606 1422.3907 1461.1279 1461.8769 1466.6522 1468.5675 1472.6088 1478.0147 1478.6108 1483.5251 1488.1336 1492.1695 2914.7928 2940.2714 2950.7592 2952.6791 2955.0590 2962.3990 2963.6931 2968.5273 2972.1779 2985.4209 2988.8969 2993.0228 3001.4687 3004.7256 3022.4524 3034.9997 3038.0561 3056.4805 3068.8806 3070.9621 3074.6035 3166.9585 3504.0061 3.9219 2.9096 4.5464 2.7987 1.7747 3.4926 3.8126 3.7584 1.7836 2.5671 1.9775 3.3572 3.3601 4.9896 4.2825 1.1068 3.2128 3.6982 3.1399 1.9002 1.4227 3.3329 3.2691 3.6874 3.9899 3.7651 1.0620 1.0822 1.1126 1.1601 2.8221 1.2003 1.9912 1.8748 6.0612 1.1885 1.9903 4.2841 1.1152 4.1619 2.8886 1.7186 4.8002 2.4856 2.3537 2.4174 1.6522 2.7687 1.3461 1.2775 1.6528 1.4890 1.2957 1.3944 1.3315 1.2560 1.3007 1.0850 1.0873 1.2447 1.1248 1.0986 1.3138 1.2875 1.3902 1.4031 1.6253 1.6007 1.2875 1.2179 1.4717 1.1191 1.0713 1.0747 1.0696 1.0825 1.0803 1.0775 1.0436 1.0827 1.0860 1.0888 1.0548 1.0569 1.0589 1.0587 1.0591 1.0591 1.1059 1.0587 1.0364 1.0968 1.0590 1.0991 1.1025 1.1022 1.1044 1.0856 1.1048 1.1046 1.1007 1.0993 1.0569 1.1122 1.0653 0.0002 0.0013 0.0038 0.0028 0.0051 0.0112 0.0186 0.0267 0.0134 0.0311 0.0263 0.0512 0.0544 0.1019 0.1068 0.0368 0.1255 0.2374 0.2196 0.1860 0.1460 0.3797 0.4481 0.5562 0.6582 0.9836 0.3253 0.3390 0.3729 0.4360 1.1513 0.5272 0.9216 0.8744 3.0524 0.6172 1.1441 2.4849 0.6696 2.5446 1.8582 1.1140 3.1523 1.7027 1.6164 1.6738 1.1835 2.0696 1.0473 1.0326 1.3740 1.2696 1.1342 1.2285 1.1788 1.1731 1.2207 1.0390 1.0526 1.2071 1.1077 1.0867 1.3114 1.3174 1.4632 1.5082 1.7588 1.7393 1.4214 1.3887 1.7050 1.3340 1.3475 1.3532 1.3556 1.3755 1.3802 1.3868 1.3443 1.4039 1.4170 1.4283 5.2798 5.3836 5.4320 5.4382 5.4493 5.4761 5.7230 5.4970 5.3944 5.7594 5.5742 5.8009 5.8518 5.8631 5.9443 5.8917 6.0078 6.0800 6.1076 6.1082 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