Gaussian 09 GINC-KIMIK2025 CBGUSER 000227877 EM64L-G09RevD.01 7-Jan-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29287.inp" -scrdir="/scratch/" chk=000227877.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 000227877 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 15 15 12 13 12 4 5 6 16 7 8 17 18 19 20 21 22 10 23 11 24 10 11 12 25 26 14 27 28 15 29 30 31 1.3839 1.4596 1.2108 1.5178 1.5332 1.5332 1.122 1.4049 1.4047 1.0957 1.0957 1.0964 1.0964 1.0957 1.0957 1.3942 1.0891 1.394 1.089 1.4049 1.4037 1.4778 1.0938 1.0934 1.4966 1.1065 1.1095 1.3302 1.093 1.0812 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 3 3 7 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 14 14 27 13 13 15 14 14 30 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 5 6 16 6 16 16 7 8 8 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 11 12 12 9 25 25 9 26 26 2 9 9 14 27 28 27 28 28 15 29 29 30 31 31 117.6565 110.3522 110.3616 108.9371 111.5513 107.7681 107.7649 119.5693 121.0142 119.4165 112.0393 111.081 111.2862 107.2788 107.314 107.6129 111.2854 111.0819 112.042 107.6135 107.3106 107.2787 120.3912 120.1126 119.4962 120.4347 119.8176 119.7477 119.9727 118.2251 121.8022 119.8949 120.6191 119.486 119.89 120.592 119.518 121.038 110.4226 128.5349 108.3846 102.0609 109.7671 113.1874 112.4531 110.4366 122.9635 114.3664 122.6701 122.9884 124.1477 112.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 6 6 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 4 4 23 23 4 4 24 24 11 11 12 12 10 10 12 12 10 10 11 11 1 1 27 27 28 28 13 13 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 12 12 13 13 13 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 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 2 9 14 27 28 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 1 2 1 2 15 29 15 29 15 29 30 31 30 31 2.6205 -178.0952 99.0965 -141.2142 -24.0724 -118.0528 61.9399 118.1968 -61.8105 0.0712 -179.9361 -64.5309 175.5037 55.6214 58.5286 -61.4367 178.681 176.6303 56.665 -63.2174 -55.5774 -175.4605 64.5718 -178.6315 61.4854 -58.4823 63.2649 -56.6182 -176.5859 -179.9947 0.0027 0.0124 -179.9901 -179.9956 0.0081 -0.0028 -179.9992 -0.0093 -179.9945 179.9932 0.008 -0.0097 -179.9914 179.9866 0.005 -0.0033 179.982 -179.9574 0.0279 0.0128 179.9947 179.9652 -0.0529 -178.7276 0.4885 1.3192 -179.4648 172.8125 -7.1251 60.361 -119.5765 -65.656 114.4065 179.8458 0.1384 -0.2218 -179.9292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6611 LenP2D= 21798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00267 0.00300 0.00330 0.00382 0.00991 0.01459 0.01749 0.01797 0.02021 0.02065 0.02075 0.02102 0.02112 0.02118 0.02138 0.02454 0.03083 0.03409 0.03855 0.04859 0.05430 0.05465 0.05519 0.05555 0.05633 0.06073 0.06392 0.07015 0.11776 0.12231 0.14128 0.14550 0.15746 0.15916 0.15994 0.15999 0.16001 0.16002 0.16002 0.16012 0.16024 0.16038 0.16072 0.16182 0.18193 0.21765 0.22028 0.22874 0.23493 0.24120 0.24530 0.24940 0.25108 0.26715 0.28778 0.29034 0.30046 0.30772 0.31385 0.32673 0.33005 0.33503 0.34000 0.34079 0.34095 0.34157 0.34171 0.34193 0.34371 0.34441 0.34628 0.34917 0.34933 0.35455 0.35899 0.36289 0.40556 0.41417 0.41647 0.44888 0.45097 0.45543 0.46733 0.50944 0.58756 0.73618 RFO step: Lambda=-3.98077995D-07. 1 2 3 0.00208018 0.00000267 0.00000000 0.00000150 0.00000077 0.00000077 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 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 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 2.65142 2.83912 2.37684 2.89094 2.93364 2.93377 2.09512 2.68238 2.68694 2.08972 2.08941 2.08762 2.08766 2.08962 2.08988 2.66204 2.07253 2.66006 2.07178 2.67965 2.68327 2.81337 2.06944 2.06651 2.84812 2.08095 2.08915 2.56220 2.07458 2.07022 2.07394 2.01898 1.94813 1.94488 1.87630 1.93561 1.87782 1.87739 2.10561 2.11525 2.06232 1.94007 1.92719 1.94159 1.88037 1.88218 1.89033 1.94162 1.92762 1.93970 1.89054 1.88143 1.88081 2.11486 2.08101 2.08732 2.11469 2.08912 2.07937 2.08327 2.06305 2.13687 2.09600 2.11704 2.07014 2.09522 2.10940 2.07857 2.13991 1.95621 2.18705 1.93925 1.81393 1.87964 1.95575 1.93628 1.93415 2.15861 2.01941 2.10497 2.12157 2.12427 2.03732 0.00074 3.13784 1.46724 -2.70939 -0.65665 -2.07846 1.06578 2.03001 -1.10893 -0.02305 3.12119 -1.11225 3.08498 0.98554 1.06764 -1.01832 -3.11776 3.11643 1.03048 -1.06896 -0.99135 -3.09137 1.10527 3.11012 1.01010 -1.07645 1.06106 -1.03896 -3.12551 -3.13887 0.00264 0.00015 -3.14152 3.14028 -0.00289 0.00127 3.14129 -0.00074 3.14100 3.14092 -0.00051 -0.00209 3.13830 3.14107 -0.00172 -0.00006 3.14138 -3.14032 0.00112 0.00146 -3.13896 -3.14153 0.00124 -3.13384 0.00312 0.00913 -3.13709 2.02296 -1.14028 0.00226 3.12221 -2.16974 0.95021 3.11290 -0.02157 -0.00603 -3.14050 -0.00032 -0.00005 0.00028 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00015 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00081 -0.00032 0.00055 0.00004 -0.00008 0.00010 -0.00001 -0.00004 0.00010 0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00006 -0.00001 -0.00002 0.00007 -0.00001 0.00001 0.00003 0.00020 -0.00008 0.00012 -0.00010 -0.00003 0.00005 0.00004 0.00060 0.00005 0.00001 -0.00007 -0.00006 -0.00005 0.00012 -0.00002 0.00001 -0.00001 0.00007 -0.00004 0.00002 0.00003 -0.00008 0.00000 0.00013 -0.00008 -0.00027 0.00006 0.00019 -0.00002 0.00002 0.00004 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00014 -0.00013 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00032 -0.00032 0.00095 -0.00008 0.00009 -0.00026 -0.00055 -0.00008 0.00003 -0.00022 0.00017 0.00001 0.00029 -0.00030 0.00072 0.00042 -0.00110 -0.00097 -0.00106 0.00027 0.00012 0.00031 0.00016 0.00020 0.00005 0.00143 0.00137 0.00138 0.00142 0.00137 0.00138 0.00150 0.00144 0.00146 0.00114 0.00103 0.00128 0.00112 0.00101 0.00126 0.00114 0.00104 0.00128 -0.00003 -0.00006 0.00011 0.00008 0.00018 0.00024 0.00003 0.00009 -0.00015 -0.00011 -0.00013 -0.00008 -0.00014 0.00001 -0.00020 -0.00005 0.00005 0.00001 0.00000 -0.00004 0.00009 -0.00005 0.00014 0.00000 -0.00093 -0.00123 -0.00097 -0.00128 0.00295 0.00209 0.00261 0.00175 0.00331 0.00246 -0.00095 -0.00145 -0.00005 -0.00055 -0.00027 -0.00014 -0.00004 -0.00002 -0.00009 0.00006 0.00002 0.00006 -0.00006 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00005 0.00004 0.00003 0.00007 0.00000 -0.00001 -0.00002 -0.00007 0.00019 -0.00043 0.00005 -0.00009 0.00009 0.00022 -0.00004 0.00004 0.00000 0.00009 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00023 0.00008 0.00004 0.00012 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00005 0.00006 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-0.00006 0.00006 0.00000 0.00017 -0.00009 -0.00001 -0.00001 -0.00009 0.00002 0.00013 -0.00008 -0.00050 0.00014 0.00023 0.00010 0.00003 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00017 -0.00015 -0.00002 0.00006 -0.00004 0.00004 -0.00003 -0.00001 0.00005 0.00038 -0.00044 0.00098 0.00003 0.00006 -0.00036 -0.00048 -0.00016 -0.00033 0.00006 0.00026 0.00008 0.00005 -0.00013 0.00071 0.00039 -0.00126 -0.00116 -0.00130 -0.00141 -0.00079 -0.00107 -0.00045 -0.00123 -0.00061 0.00211 0.00207 0.00211 0.00163 0.00159 0.00162 0.00197 0.00193 0.00197 0.00076 0.00055 0.00080 0.00087 0.00066 0.00091 0.00070 0.00050 0.00074 0.00061 0.00060 0.00001 0.00000 -0.00052 -0.00038 0.00009 0.00023 -0.00003 -0.00008 -0.00002 -0.00007 -0.00017 0.00011 -0.00031 -0.00002 -0.00005 0.00000 -0.00021 -0.00016 0.00015 -0.00013 0.00031 0.00003 -0.00061 -0.00094 -0.00077 -0.00110 0.00341 0.00284 0.00297 0.00241 0.00380 0.00324 -0.00062 -0.00139 -0.00003 -0.00079 2.65034 2.83866 2.37735 2.89096 2.93347 2.93394 2.09512 2.68240 2.68698 2.08971 2.08945 2.08766 2.08763 2.08962 2.08984 2.66208 2.07255 2.66003 2.07178 2.67964 2.68333 2.81340 2.06945 2.06655 2.84827 2.08091 2.08930 2.56216 2.07456 2.07026 2.07396 2.01951 1.94837 1.94446 1.87629 1.93546 1.87786 1.87773 2.10556 2.11531 2.06232 1.94024 1.92710 1.94158 1.88037 1.88209 1.89035 1.94175 1.92754 1.93920 1.89068 1.88166 1.88092 2.11488 2.08104 2.08726 2.11466 2.08913 2.07939 2.08326 2.06321 2.13671 2.09598 2.11710 2.07010 2.09526 2.10937 2.07855 2.13996 1.95660 2.18662 1.94023 1.81397 1.87970 1.95538 1.93580 1.93399 2.15828 2.01946 2.10522 2.12166 2.12432 2.03719 0.00146 3.13823 1.46598 -2.71055 -0.65795 -2.07987 1.06499 2.02894 -1.10938 -0.02429 3.12058 -1.11014 3.08705 0.98765 1.06926 -1.01673 -3.11614 3.11841 1.03241 -1.06699 -0.99059 -3.09082 1.10607 3.11099 1.01076 -1.07554 1.06176 -1.03847 -3.12476 -3.13826 0.00325 0.00016 -3.14152 3.13976 -0.00327 0.00137 3.14152 -0.00077 3.14093 3.14091 -0.00058 -0.00226 3.13842 3.14076 -0.00174 -0.00011 3.14138 -3.14052 0.00097 0.00161 -3.13909 -3.14122 0.00127 -3.13445 0.00218 0.00836 -3.13820 2.02637 -1.13743 0.00523 3.12462 -2.16593 0.95345 3.11227 -0.02295 -0.00607 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000041 0.008597 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219145e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 15 15 12 13 12 4 5 6 16 7 8 17 18 19 20 21 22 10 23 11 24 10 11 12 25 26 14 27 28 15 29 30 31 1.4031 1.5024 1.2578 1.5298 1.5524 1.5525 1.1087 1.4195 1.4219 1.1058 1.1057 1.1047 1.1047 1.1058 1.1059 1.4087 1.0967 1.4076 1.0963 1.418 1.4199 1.4888 1.0951 1.0936 1.5072 1.1012 1.1055 1.3559 1.0978 1.0955 1.0975 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 6 3 3 7 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 14 14 27 13 13 15 14 14 30 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 5 6 16 6 16 16 7 8 8 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 11 12 12 9 25 25 9 26 26 2 9 9 14 27 28 27 28 28 15 29 29 30 31 31 115.6789 111.6194 111.4336 107.5042 110.9022 107.5911 107.5665 120.6427 121.1948 118.1623 111.1579 110.4199 111.2449 107.7375 107.8407 108.3079 111.2467 110.4447 111.1364 108.3201 107.7982 107.7627 121.1725 119.2329 119.5946 121.163 119.6975 119.1394 119.3626 118.2039 122.4334 120.092 121.2975 118.6105 120.0474 120.8595 119.0931 122.608 112.0826 125.3089 111.111 103.9307 107.6955 112.0561 110.9404 110.8184 123.6793 115.7034 120.6056 121.5573 121.7115 116.73 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 13 13 12 12 12 5 5 6 6 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 4 4 23 23 4 4 24 24 11 11 12 12 10 10 12 12 10 10 11 11 1 1 27 27 28 28 13 13 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 12 12 13 13 13 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 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 2 9 14 27 28 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 1 2 1 2 15 29 15 29 15 29 30 31 30 0.0424 179.7853 84.0667 -155.2365 -37.6231 -119.0872 61.0646 116.311 -63.5371 -1.3209 178.831 -63.7273 176.7564 56.4673 61.1711 -58.3452 -178.6343 178.5585 59.0423 -61.2468 -56.8002 -177.1225 63.3274 178.1965 57.8742 -61.6759 60.794 -59.5282 -179.0784 -179.8442 0.1515 0.0084 -179.9959 179.9248 -0.1655 0.073 179.9827 -0.0426 179.9663 179.9617 -0.0294 -0.1197 179.8116 179.9701 -0.0986 -0.0035 179.9879 -179.9269 0.0644 0.0836 -179.8489 -179.9964 0.0711 -179.5559 0.1786 0.5232 -179.7423 115.9071 -65.3331 0.1297 178.8895 -124.3168 54.443 178.3559 -1.2358 -0.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260332 0.000000 6.446261 6.600181 0.000000 4.961671 5.108746 1.517808 0.000000 7.010380 7.368176 1.533202 2.504624 0.000000 6.999924 7.372125 1.533190 2.504757 2.535421 0.000000 4.773063 4.302973 2.526291 1.404927 3.569744 3.570957 0.000000 4.096625 4.841262 2.544449 1.404746 3.096346 3.095413 2.426063 0.000000 2.350847 2.424793 4.322896 2.805161 5.068974 5.069178 2.422781 2.421596 0.000000 3.649037 2.911145 3.813089 2.428887 4.734407 4.735344 1.394202 2.800283 1.404862 0.000000 2.702637 3.662266 3.825329 2.429126 4.387681 4.387159 2.801033 1.394050 1.403715 2.431963 0.000000 1.383888 1.210802 5.800049 4.282536 6.504378 6.504950 3.759894 3.788498 1.477850 2.474162 2.518116 0.000000 1.459645 2.698347 7.899390 6.407062 8.442556 8.445785 6.123407 5.551246 3.716212 4.896978 4.157880 2.433299 0.000000 2.397606 3.472792 8.477236 7.019334 8.785693 9.185142 6.775927 6.139316 4.444771 5.591872 4.798979 3.270442 1.496647 0.000000 3.663062 4.545324 9.801539 8.347845 10.072309 10.504512 8.083953 7.453618 5.760760 6.872880 6.117368 4.525187 2.485087 1.330159 0.000000 7.065721 6.875780 1.121968 2.160523 2.158568 2.158514 2.580228 3.452641 4.798086 3.973389 4.589647 6.238076 8.490472 9.083866 10.406148 0.000000 6.762661 7.454420 2.193668 2.815249 1.095744 2.800120 4.076933 2.880449 5.091617 5.058891 4.153110 6.471974 8.174818 8.469722 9.728808 3.093394 0.000000 8.096801 8.413764 2.181711 3.463998 1.095729 2.808429 4.452948 4.128988 6.127493 5.704761 5.455043 7.574758 9.533024 9.878325 11.161470 2.477470 1.764797 0.000000 6.901659 7.101595 2.184794 2.733892 1.096406 3.494590 3.496726 3.368603 4.960404 4.556080 4.458297 6.321968 8.284802 8.484048 9.742594 2.524060 1.765742 1.769112 0.000000 6.882729 7.108060 2.184781 2.733720 3.494588 1.096417 3.498602 3.366479 4.960164 4.557352 4.456708 6.322352 8.289703 9.179364 10.494517 2.524313 3.806424 3.818870 4.342489 0.000000 8.087441 8.417216 2.181709 3.464073 2.808825 1.095726 4.453725 4.128445 6.127620 5.705368 5.454727 7.575210 9.536047 10.249427 11.568590 2.477118 3.166248 2.637736 3.818961 1.769125 0.000000 6.752117 7.459116 2.193691 2.815784 2.799801 1.095745 4.078495 2.879916 5.092452 5.060371 4.153132 6.473226 8.178926 8.897263 10.190565 3.093360 2.618549 3.165116 3.806410 1.765712 1.764794 0.000000 5.745865 4.970138 2.726668 2.166871 3.805306 3.807216 1.089117 3.415689 3.407544 2.150637 3.890142 4.623954 7.039665 7.681913 8.966702 2.305275 4.544068 4.499425 3.676281 3.679676 4.500726 4.546090 0.000000 4.729682 5.787495 2.751418 2.163459 2.971828 2.969799 3.413632 1.089000 3.407911 3.889283 2.153096 4.668179 6.141299 6.665612 7.939463 3.827347 2.409276 3.905654 3.452682 3.449007 3.904433 2.407057 4.317227 0.000000 4.016345 2.612261 4.691783 3.423841 5.634765 5.636144 2.166475 3.894027 2.163960 1.093796 3.419675 2.665252 5.044469 5.734420 6.933866 4.652117 6.054309 6.553415 5.362455 5.364626 6.554360 6.056209 2.487556 4.983024 0.000000 2.338135 3.949009 4.708544 3.423423 5.111523 5.110515 3.894438 2.165762 2.162988 3.419758 1.093449 2.738243 3.684658 4.274422 5.538249 5.567765 4.672845 6.163555 5.213853 5.211380 6.162899 4.672279 4.983532 2.490875 4.316861 0.000000 2.007477 3.596524 8.282596 6.833831 8.850112 8.649317 6.703513 5.847526 4.301309 5.563205 4.492608 3.191435 1.106537 2.183694 2.865680 8.955015 8.489112 9.924736 8.809145 8.459877 9.738938 8.273258 7.666027 6.300515 5.814156 3.834578 0.000000 2.111161 2.295455 8.273509 6.759343 8.946919 8.842224 6.261692 6.085071 3.971738 4.935433 4.709181 2.528304 1.109513 2.177014 2.888774 8.746196 8.795730 10.029244 8.765494 8.580922 9.932149 8.686382 7.072946 6.796750 4.852591 4.436724 1.820112 0.000000 2.443603 3.508391 7.849575 6.441717 8.017917 8.669160 6.257594 5.585939 4.067755 5.175179 4.337163 3.143952 2.187306 1.092975 2.129196 8.460642 7.700754 9.100559 7.640477 8.773698 9.701929 8.398536 7.160730 6.096125 5.403430 3.880386 2.950509 2.917123 0.000000 4.515211 5.334539 10.357039 8.943386 10.492249 11.141290 8.705343 8.055189 6.468019 7.539980 6.777238 5.317643 3.485274 2.122364 1.081210 10.962627 10.127451 11.566655 10.084328 11.212777 12.181834 10.820351 9.569789 8.500262 7.602306 6.198947 3.889675 3.902289 2.508870 0.000000 4.158177 4.952323 10.513312 9.035949 10.885429 11.128544 8.734643 8.136736 6.366770 7.475824 6.766080 5.040307 2.774619 2.133076 1.080414 11.110869 10.545413 11.978951 10.611592 11.034308 12.209207 10.804966 9.609613 8.629195 7.478702 6.164778 2.893316 2.943851 3.110484 1.801124 0.000000 1.6826331 0.2273132 0.2151520 -9.91770 -9.91219 -9.91028 -9.91019 -9.90882 -9.90613 -9.90587 -9.89204 -9.88441 -9.88435 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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 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 1.13232 0.85935 0.94380 0.89471 1.02251 1.17078 1.25278 0.21399 0.34567 0.46350 1.13243 0.85923 0.97108 0.83727 1.24967 1.12529 1.04020 0.36995 0.26435 0.37363 1.17429 0.81408 0.72262 0.60277 0.86361 0.90413 0.86468 0.09416 0.15593 0.03719 1.17443 0.81391 0.76225 0.37743 0.91633 0.92059 0.74236 -0.15810 -0.30437 0.17436 1.17423 0.81431 0.72761 0.68245 0.92572 0.89853 0.89479 0.22378 0.18490 0.17858 1.17423 0.81431 0.72760 0.68254 0.91803 0.91886 0.88218 0.21111 0.22361 0.15241 1.17435 0.81399 0.75086 0.55285 0.93142 0.92511 0.77670 0.14770 0.14921 0.24914 1.17432 0.81398 0.74960 0.53628 0.92705 0.93484 0.77827 0.05452 0.18711 0.23809 1.17429 0.81390 0.75327 0.44610 0.88879 0.93163 0.81664 -0.04884 -0.22169 0.21447 1.17438 0.81396 0.75397 0.55556 0.93110 0.94401 0.74369 0.07205 0.15813 0.21398 1.17437 0.81393 0.75192 0.57615 0.94286 0.93200 0.74554 0.07725 0.12732 0.22108 1.17452 0.81379 0.80600 0.19542 0.92354 0.82067 0.74736 0.09567 0.10956 0.15655 1.17437 0.81414 0.75067 0.63503 0.67942 0.99291 0.93851 0.04397 0.18177 0.13163 1.17447 0.81416 0.76800 0.41587 0.95329 0.76494 0.87601 0.02624 0.19893 0.04670 1.17438 0.81430 0.75286 0.56680 0.93967 0.78077 0.92382 0.10744 0.26759 0.24556 0.51291 0.27815 0.51535 0.27038 0.51473 0.26588 0.51402 0.25380 0.51399 0.25367 0.51473 0.26593 0.51535 0.27045 0.51920 0.23546 0.51963 0.24009 0.51246 0.22104 0.51219 0.21418 0.51133 0.25259 0.50298 0.24504 0.51292 0.24761 0.51852 0.25590 0.51963 0.26042 1.7283 1.7906 -0.1566 2.4935 -74.8707 -91.2091 -89.5862 -5.6967 2.9266 -0.4466 10.3513 -5.9871 -4.3642 -5.6967 2.9266 -0.4466 -40.2897 -26.1097 14.4541 19.5293 8.0191 -3.4096 -19.6125 -7.4969 4.9106 -6.4643 -5398.0930 -664.5597 -359.1594 -118.6051 53.9792 -44.4245 -33.2142 -9.9672 -13.3848 -1154.7545 -1018.9677 -172.1634 14.3796 -4.3198 -29.8087 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335080 0.000000 6.564122 6.651875 0.000000 5.067808 5.151004 1.529819 0.000000 7.158687 7.466923 1.552416 2.549583 0.000000 7.157614 7.452275 1.552484 2.546827 2.557327 0.000000 4.848083 4.302297 2.562958 1.419453 3.642806 3.619408 0.000000 4.187287 4.889719 2.572031 1.421867 3.149490 3.167086 2.437558 0.000000 2.399092 2.441930 4.384234 2.854428 5.165360 5.158412 2.449135 2.449335 0.000000 3.703811 2.894535 3.864334 2.463591 4.824138 4.803218 1.408691 2.820108 1.418012 0.000000 2.779667 3.716727 3.869767 2.464669 4.460312 4.470375 2.820617 1.407641 1.419924 2.449794 0.000000 1.403073 1.257770 5.872162 4.342521 6.613307 6.605574 3.795040 3.830257 1.488773 2.494525 2.549535 0.000000 1.502398 2.747727 8.050238 6.542594 8.640592 8.636833 6.207150 5.689354 3.782109 4.950969 4.281731 2.460223 0.000000 2.481908 3.273919 8.688479 7.197078 9.089881 9.470078 6.813172 6.391950 4.489353 5.554424 5.026908 3.201232 1.507162 0.000000 3.529900 4.626274 9.660229 8.212414 9.917339 10.424386 7.963220 7.285877 5.635468 6.772233 5.957365 4.455635 2.525134 1.355857 0.000000 7.152523 6.888621 1.108688 2.142387 2.163219 2.162954 2.592075 3.453624 4.831701 3.999407 4.607005 6.282152 8.599103 9.201463 10.247158 0.000000 6.896525 7.550293 2.207287 2.848508 1.105832 2.828739 4.134795 2.919089 5.171232 5.132791 4.209180 6.565521 8.371159 8.828368 9.547699 3.096489 0.000000 8.250117 8.515017 2.197779 3.506863 1.105668 2.794666 4.529140 4.182614 6.227265 5.798597 5.529650 7.688295 9.736408 10.195288 11.016273 2.496323 1.786158 0.000000 7.067316 7.222743 2.207549 2.792318 1.104721 3.525963 3.588003 3.434664 5.079218 4.668590 4.549810 6.454736 8.500449 8.780726 9.594608 2.522726 1.786567 1.791726 0.000000 7.071874 7.201544 2.207647 2.791366 3.525893 1.104742 3.549356 3.468036 5.072373 4.634977 4.572945 6.446656 8.500336 9.450556 10.481965 2.519462 3.850588 3.806511 4.384168 0.000000 8.248599 8.503648 2.198239 3.505345 2.791358 1.105780 4.512781 4.194243 6.222016 5.783242 5.536658 7.682216 9.732619 10.537377 11.476656 2.499631 3.159716 2.572343 3.806164 1.791973 0.000000 6.888383 7.528088 2.207139 2.841601 2.832557 1.105915 4.108388 2.933517 5.157316 5.106190 4.213976 6.550360 8.359981 9.226973 10.086161 3.096258 2.654979 3.171336 3.851587 1.786169 1.786603 0.000000 5.824431 4.961379 2.758260 2.176740 3.873542 3.838831 1.096735 3.432684 3.440542 2.170997 3.917351 4.664729 7.117648 7.675817 8.862502 2.320646 4.600710 4.573200 3.759874 3.698249 4.547730 4.566380 0.000000 4.820060 5.846880 2.780311 2.183628 3.013197 3.051809 3.435039 1.096337 3.437611 3.916408 2.164795 4.711229 6.293758 6.994679 7.748961 3.835584 2.434451 3.949182 3.501202 3.564083 3.975164 2.480154 4.344114 0.000000 4.046059 2.554828 4.749525 3.461238 5.732349 5.703985 2.187789 3.915061 2.167299 1.095100 3.434759 2.669143 5.053671 5.570339 6.861148 4.690894 6.134864 6.658155 5.484320 5.436149 6.636606 6.101125 2.519273 5.011301 0.000000 2.414661 4.022787 4.751593 3.458224 5.178886 5.198385 3.914116 2.180931 2.173025 3.436370 1.093551 2.766520 3.833109 4.608600 5.369137 5.584389 4.724777 6.233759 5.298577 5.338068 6.247932 4.740884 5.010839 2.502480 4.329169 0.000000 2.065530 3.749883 8.503046 7.039740 9.067490 8.940822 6.877844 6.032837 4.437602 5.711940 4.655746 3.292222 1.101189 2.174998 2.674726 9.147678 8.685591 10.149992 9.021372 8.808900 10.035170 8.541207 7.845471 6.483376 5.933894 3.992282 0.000000 2.118754 2.418747 8.341691 6.819998 9.089305 8.898365 6.300580 6.130231 3.997864 4.966789 4.749290 2.565840 1.105532 2.164426 3.270658 8.787933 8.924477 10.170231 8.963871 8.635306 9.999168 8.715048 7.116153 6.840294 4.872178 4.481571 1.816636 0.000000 2.856292 2.877476 8.526612 7.042527 8.926817 9.445167 6.493147 6.423914 4.361832 5.206829 5.120407 3.093613 2.216301 1.097823 2.135234 8.927893 8.782513 10.022750 8.513600 9.429216 10.490175 9.321434 7.254864 7.138761 5.069948 4.918973 3.127877 2.552174 0.000000 4.440343 5.282362 10.270188 8.851624 10.422535 11.138819 8.567053 7.983137 6.351606 7.395771 6.707472 5.216201 3.525645 2.143180 1.095512 10.820999 10.072628 11.510886 10.001394 11.253477 12.166294 10.832753 9.418569 8.449311 7.429336 6.174586 3.767711 4.186082 2.488157 0.000000 3.811644 5.285153 10.016788 8.592942 10.270516 10.649763 8.477215 7.539045 6.084066 7.332352 6.218671 4.962383 2.787121 2.146429 1.097482 10.687037 9.805014 11.360659 10.041610 10.704231 11.705169 10.209814 9.436358 7.885037 7.520478 5.475112 2.476194 3.594965 3.120459 1.867130 0.000000 1.6171180 0.2232630 0.2115545 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6596 LenP2D= 21675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.92D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.217004337127 -654.243019500038 -0.026015162911 -654.423727528753 -0.180708028715 -653.820806081841 0.602921446912 -654.486516632779 -0.665710550938 -654.541536949539 -0.055020316759 -654.543448253014 -0.001911303475 -654.543510871346 -0.000062618332 -654.543523843330 -0.000012971984 -654.543602382725 -0.000078539395 -654.543602350582 0.000000032143 -654.543602550942 -0.000000200360 -654.543602598206 -0.000000047264 -654.543602616501 -0.000000018295 -654.543602617412 -0.000000000911 -654.543602617440 -0.000000000028 -654.543602617430 0.000000000009 -654.543602617 17 6.519808693053e+02 -3.371786358693e+03 1.141823024917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79950035e-01 7.04473601e-01 -6.16072525e-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 8 8 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 0.006663470 0.017340098 -0.005203477 -0.023573905 -0.064663699 0.010603802 0.002829450 -0.007404914 0.001791028 0.013106439 -0.005046613 0.002551689 0.003284758 0.001397406 0.005468839 0.004463203 -0.000467309 -0.004777950 0.000872121 -0.003964979 0.000834586 0.001196985 0.005141828 -0.000896403 -0.005789509 -0.006725158 0.000823493 -0.004363318 -0.010003136 0.001492462 -0.005065055 0.011529078 -0.002708440 0.023074637 0.045148261 -0.007196967 0.001151518 -0.000239046 -0.012994957 0.012514295 -0.002435043 -0.001969350 -0.021177138 0.005546490 0.009721635 -0.005183376 0.006250193 -0.001822573 -0.002874039 0.005471862 -0.002343462 0.006896560 0.000581352 0.000243918 -0.002367267 -0.002147645 0.004779414 -0.001307600 -0.003825422 -0.004065700 0.006793815 0.000739042 0.001130162 -0.003174884 0.005892803 -0.000519907 0.003905749 -0.002752106 0.000986067 0.001330378 0.004283578 -0.000710082 -0.001965146 -0.000391392 -0.000161683 -0.000376016 -0.000949914 0.000078419 -0.006173042 -0.002301599 0.001781442 0.000277413 0.002611851 0.000395268 -0.000097995 0.001290380 0.003945101 -0.000359673 0.003710593 0.010630748 -0.004512829 -0.003616843 -0.011887121 0.064663699 0.010505817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.556417325052 -654.556853087236 -0.000435762184 -654.556849017987 0.000004069249 -654.556854707871 -0.000005689884 -654.556871645213 -0.000016937342 -654.556871077991 0.000000567223 -654.556871882394 -0.000000804403 -654.556871893360 -0.000000010965 -654.556871908668 -0.000000015309 -654.556871909484 -0.000000000815 -654.556871909512 -0.000000000028 -654.556871909519 -0.000000000008 -654.556871910 12 6.511969901232e+02 -3.349496135594e+03 1.131205169087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.801559 -18.754421 -10.024383 -9.956936 -9.923513 -9.922416 -9.915106 -9.913723 -9.913287 -9.913098 -9.909973 -9.909810 -9.904929 -9.888816 -9.888751 -1.000110 -0.922846 -0.789548 -0.737709 -0.721624 -0.682663 -0.679661 -0.635962 -0.618513 -0.579764 -0.555309 -0.532276 -0.511331 -0.498265 -0.468291 -0.437904 -0.434074 -0.413125 -0.409461 -0.395775 -0.393336 -0.382566 -0.378569 -0.374580 -0.370344 -0.358705 -0.343729 -0.341998 -0.327136 -0.317232 -0.314042 -0.304140 -0.300284 -0.292315 -0.286181 -0.254939 -0.239138 -0.232643 -0.225693 -0.225105 -0.081858 -0.043063 -0.042334 0.006513 0.066211 0.084289 0.097078 0.102665 0.107327 0.107968 0.109229 0.116610 0.123122 0.129935 0.143275 0.146206 0.155320 0.162623 0.164049 0.169282 0.174529 0.183149 0.189832 0.191885 0.198261 0.208975 0.214069 0.217591 0.219825 0.242797 0.251165 0.260669 0.263375 0.268776 0.269579 0.278222 0.289198 0.294324 0.302938 0.307297 0.318485 0.324509 0.329812 0.331017 0.344995 0.348698 0.352398 0.364266 0.380771 0.383208 0.389272 0.394359 0.402868 0.413972 0.416904 0.428727 0.436808 0.440704 0.447884 0.460814 0.472219 0.475515 0.494642 0.523697 0.524706 0.533518 0.556791 0.576653 0.577641 0.610478 0.629303 0.640518 0.664046 0.688582 0.710588 0.721371 0.741119 0.775191 0.788529 0.832686 0.861299 0.870354 0.890235 0.910883 0.919723 0.940247 0.946533 0.955164 0.981884 0.997337 1.025250 1.053063 1.064382 1.074363 1.080011 1.096328 1.104652 1.123707 1.127860 1.160842 1.165501 1.198484 1.212662 1.227186 1.244743 1.275866 1.331958 1.362268 1.389410 1.486934 1.697984 1.766130 22.293819 22.373545 22.483037 22.547354 22.557320 22.575980 22.611907 22.618880 22.667468 22.678475 22.680317 22.734804 22.784702 41.524527 41.561445 29.115718 29.117098 15.956110 15.958619 15.953539 15.955587 15.958727 15.954163 15.956815 15.954340 15.954410 15.954344 15.957039 15.957065 15.957279 2.475988 2.806912 1.487758 1.470067 1.555468 1.596004 1.607842 1.665749 1.349565 1.586519 1.442364 1.605767 1.374231 1.293393 1.488372 1.278628 1.145448 1.356550 1.335679 1.319299 1.848947 1.343322 1.210501 1.213591 1.135592 1.380905 1.138795 1.263368 1.318546 1.196534 1.433940 1.764544 1.241975 1.399755 1.325804 2.150359 1.359021 1.205631 1.556875 2.208036 1.828624 1.390523 1.464721 1.932268 1.992175 1.135871 1.204136 1.685034 1.087242 1.012821 1.304098 1.191256 1.176293 1.234183 0.956846 1.551656 1.244066 1.230676 1.413341 1.386323 1.523248 1.019605 1.100106 1.489737 1.306716 1.264138 1.296924 1.277453 0.941938 1.628359 1.695288 1.409893 1.337942 1.359343 1.372198 1.499441 1.497601 1.453565 1.247405 1.589862 1.465769 1.107405 1.504635 1.590231 1.483619 1.497382 1.413111 1.931877 1.647631 2.127105 2.007938 2.076633 2.329969 2.099253 2.025834 2.080436 2.198325 1.661083 2.036056 1.824517 1.735967 2.054025 2.498171 1.757812 2.247236 1.782136 2.094900 2.213551 2.419241 2.536275 3.229104 2.443211 2.089454 1.833384 2.493907 2.696910 2.559904 2.333711 2.481109 2.740095 3.009088 2.850841 2.714997 2.865821 2.975922 2.920175 3.167573 2.905198 2.795897 3.016703 2.955471 2.796027 2.950984 2.637972 2.668696 2.724731 2.570506 2.584787 2.907860 2.809196 2.668411 2.714872 2.755268 2.538418 2.740299 2.953343 2.838781 2.811824 2.898338 2.985402 5.050167 5.337640 57.409943 57.399179 57.411716 57.407527 57.392787 57.406624 57.400804 57.397205 57.390318 57.388096 57.389951 57.399994 57.382310 105.848226 105.840160 6.511969901232D+02 PT4738.400S Sun Jan 7 09:08:14 2018 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 O O 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 -0.299399 -0.223099 -0.233473 0.580828 -0.704911 -0.704893 -0.471331 -0.394064 0.231441 -0.360854 -0.362428 0.156919 -0.342408 -0.038596 -0.573192 0.208938 0.214274 0.219387 0.232180 0.232337 0.219333 0.214200 0.245342 0.240271 0.266498 0.273633 0.236087 0.251987 0.239472 0.225577 0.219944 0.00000 -9.92242 -9.91511 -9.91372 -9.91329 -9.91310 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.80156 -18.75442 -10.02438 -9.95694 -9.92351 -9.92242 -9.91511 -9.91372 -9.91329 -9.91310 -9.90997 -9.90981 -9.90493 -9.88882 -9.88875 -1.00011 -0.92285 -0.78955 -0.73771 -0.72162 -0.68266 -0.67966 -0.63596 -0.61851 -0.57976 -0.55531 -0.53228 -0.51133 -0.49826 -0.46829 -0.43790 -0.43407 -0.41313 -0.40946 -0.39577 -0.39334 -0.38257 -0.37857 -0.37458 -0.37034 -0.35871 -0.34373 -0.34200 -0.32714 -0.31723 -0.31404 -0.30414 -0.30028 -0.29232 -0.28618 -0.25494 -0.23914 -0.23264 -0.22569 -0.22511 -0.08186 -0.04306 -0.04233 0.00651 0.06621 0.08429 0.09708 0.10267 0.10733 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.13243 0.85924 0.95103 0.90933 1.00375 1.16158 1.24088 0.22041 0.34212 0.45942 1.13252 0.85917 0.97351 0.85973 1.25844 1.08044 1.03884 0.40277 0.27085 0.38633 1.17432 0.81409 0.72225 0.61225 0.85600 0.90355 0.86003 0.09231 0.14987 0.05176 1.17447 0.81394 0.76150 0.40058 0.90866 0.90645 0.74387 -0.15372 -0.27578 0.15932 1.17427 0.81433 0.72632 0.69194 0.91860 0.88637 0.89367 0.21895 0.17647 0.18940 1.17427 0.81433 0.72645 0.69124 0.90898 0.91710 0.87221 0.20492 0.23131 0.14851 1.17439 0.81402 0.75050 0.56421 0.92342 0.91363 0.77799 0.14180 0.14280 0.25193 1.17436 0.81400 0.74930 0.55312 0.91787 0.92407 0.77777 0.05763 0.18295 0.23874 1.17433 0.81392 0.75231 0.47001 0.88028 0.92135 0.81463 -0.06329 -0.19348 0.20261 1.17441 0.81398 0.75444 0.56383 0.92223 0.93499 0.74597 0.06759 0.15921 0.21210 1.17440 0.81396 0.75227 0.58133 0.93489 0.92029 0.74972 0.08120 0.12519 0.22361 1.17462 0.81382 0.80413 0.24592 0.90604 0.80622 0.73558 0.06868 0.09288 0.16460 1.17442 0.81413 0.75054 0.65589 0.67077 0.99179 0.92639 0.05128 0.20349 0.12619 1.17448 0.81421 0.76665 0.42644 0.82368 0.87577 0.87764 0.12929 0.10165 0.04133 1.17448 0.81429 0.75899 0.57802 0.83055 0.85684 0.91286 0.20422 0.17319 0.24848 0.51776 0.27131 0.51135 0.27755 0.51074 0.27441 0.51064 0.26013 0.51070 0.26030 0.51072 0.27448 0.51122 0.27660 0.51581 0.24648 0.51635 0.25068 0.51079 0.22142 0.51225 0.21958 0.51416 0.26587 0.50692 0.25372 0.51256 0.23303 0.51229 0.26594 0.51253 0.27039 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 O O 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 -0.280184 -0.262609 -0.236423 0.560726 -0.690323 -0.689320 -0.454688 -0.389830 0.227336 -0.348745 -0.356837 0.187518 -0.364889 -0.031132 -0.551921 0.210926 0.211098 0.214855 0.229227 0.229007 0.214806 0.212172 0.237704 0.232966 0.267795 0.268174 0.219966 0.239363 0.254411 0.221769 0.217082 0.00000 5.96813134e-01 7.31335440e-01 -6.77666815e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5169 1.8589 -0.1722 2.4055 -74.0784 -90.1851 -89.6040 -6.7088 1.9274 -2.1817 10.5441 -5.5626 -4.9815 -6.7088 1.9274 -2.1817 -21.3458 -18.0515 13.4862 8.8197 20.5465 7.1544 -21.1665 -10.1917 1.4214 -1.5715 -5694.0535 -685.3525 -374.5259 -226.7046 -8.1638 -115.5229 -32.3708 -6.8917 -7.8723 -1103.4413 -1015.9899 -179.2652 -9.4793 8.6744 -31.2585 0 -654.5568719 4.73E-9 8.533E-5 7.8392946,-4.1356679,-3.7036267,-4.9878439,1.4329413,-1.6220299 C01 [X(C13H16O2)] 0.5968131 0.7313354 -0.0677667 @ 0.000092536 -0.000342008 -0.000006913 -0.000093727 -0.000262516 0.000039353 0.000022550 0.000002093 0.000083984 0.000004823 0.000001532 -0.000013223 -0.000002962 -0.000012562 -0.000050166 0.000008434 -0.000002800 -0.000082594 0.000009605 0.000002042 -0.000001011 -0.000008560 0.000006454 -0.000011556 0.000016240 -0.000083539 0.000020957 0.000001735 -0.000000698 -0.000003308 0.000010240 0.000011846 0.000016449 -0.000062912 0.000609445 -0.000125126 0.000148352 0.000094917 0.000046497 -0.000078651 -0.000026656 0.000046246 -0.000033155 -0.000036913 -0.000046661 -0.000018769 -0.000000416 0.000018136 -0.000006358 0.000005898 0.000003533 0.000010876 0.000002545 -0.000013272 -0.000003588 0.000001292 0.000008971 0.000000014 -0.000009025 0.000007672 0.000001184 -0.000006140 0.000010522 -0.000011317 -0.000006906 0.000027282 -0.000002126 -0.000004632 0.000012535 0.000003615 0.000004676 -0.000007729 -0.000007739 0.000000203 0.000012881 -0.000002898 0.000005353 -0.000014051 -0.000003314 -0.000003618 0.000026352 -0.000032634 -0.000026174 -0.000004886 0.000022827 0.000027849 -0.000001123 -0.000002569 0.000019712 0.000006442 0.000018248 0.000028745 -0.000006193 188.13789999999995 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227877 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30524.inp" -scrdir="/scratch/" chk=000227877-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 000227877 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 16 16 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 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 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 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 (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| 0.000622 0.000095 0.050595 0.016751 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.268405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.5371109866 182 424 182 55 55 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 31 31 31 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335079 0.000000 6.564123 6.651876 0.000000 5.067808 5.151004 1.529820 0.000000 7.158687 7.466923 1.552415 2.549583 0.000000 7.157614 7.452275 1.552484 2.546827 2.557327 0.000000 4.848082 4.302296 2.562959 1.419453 3.642806 3.619408 0.000000 4.187287 4.889718 2.572032 1.421868 3.149490 3.167087 2.437558 0.000000 2.399092 2.441930 4.384234 2.854428 5.165359 5.158412 2.449135 2.449335 0.000000 3.703811 2.894535 3.864334 2.463591 4.824137 4.803218 1.408691 2.820108 1.418012 0.000000 2.779667 3.716727 3.869768 2.464669 4.460313 4.470375 2.820618 1.407641 1.419924 2.449795 0.000000 1.403073 1.257769 5.872162 4.342521 6.613308 6.605575 3.795040 3.830257 1.488774 2.494525 2.549536 0.000000 1.502397 2.747727 8.050238 6.542594 8.640592 8.636832 6.207150 5.689353 3.782109 4.950969 4.281731 2.460222 0.000000 2.481908 3.273919 8.688480 7.197078 9.089881 9.470077 6.813171 6.391949 4.489354 5.554424 5.026908 3.201232 1.507162 0.000000 3.529901 4.626274 9.660230 8.212414 9.917339 10.424386 7.963220 7.285877 5.635469 6.772234 5.957365 4.455635 2.525134 1.355858 0.000000 7.152523 6.888621 1.108688 2.142388 2.163219 2.162953 2.592076 3.453625 4.831701 3.999407 4.607005 6.282152 8.599103 9.201463 10.247158 0.000000 6.896525 7.550293 2.207287 2.848508 1.105832 2.828739 4.134796 2.919090 5.171232 5.132791 4.209180 6.565522 8.371158 8.828368 9.547699 3.096490 0.000000 8.250117 8.515016 2.197778 3.506863 1.105667 2.794665 4.529140 4.182614 6.227265 5.798597 5.529650 7.688295 9.736407 10.195288 11.016273 2.496323 1.786158 0.000000 7.067317 7.222743 2.207548 2.792318 1.104721 3.525962 3.588003 3.434664 5.079218 4.668590 4.549810 6.454736 8.500449 8.780726 9.594608 2.522726 1.786567 1.791726 0.000000 7.071874 7.201543 2.207648 2.791366 3.525893 1.104742 3.549356 3.468037 5.072373 4.634977 4.572945 6.446657 8.500336 9.450556 10.481966 2.519462 3.850588 3.806511 4.384168 0.000000 8.248599 8.503648 2.198239 3.505345 2.791358 1.105780 4.512782 4.194244 6.222016 5.783242 5.536658 7.682216 9.732619 10.537377 11.476656 2.499631 3.159716 2.572342 3.806163 1.791973 0.000000 6.888382 7.528087 2.207139 2.841601 2.832557 1.105915 4.108388 2.933517 5.157315 5.106190 4.213976 6.550360 8.359981 9.226972 10.086161 3.096258 2.654979 3.171335 3.851586 1.786169 1.786604 0.000000 5.824430 4.961378 2.758261 2.176741 3.873542 3.838831 1.096735 3.432685 3.440542 2.170997 3.917351 4.664729 7.117648 7.675816 8.862502 2.320646 4.600711 4.573200 3.759874 3.698250 4.547730 4.566381 0.000000 4.820060 5.846880 2.780311 2.183628 3.013197 3.051809 3.435039 1.096337 3.437610 3.916408 2.164795 4.711229 6.293758 6.994679 7.748961 3.835584 2.434450 3.949182 3.501201 3.564083 3.975164 2.480153 4.344114 0.000000 4.046059 2.554828 4.749526 3.461238 5.732349 5.703985 2.187788 3.915061 2.167300 1.095100 3.434760 2.669144 5.053671 5.570339 6.861149 4.690894 6.134865 6.658154 5.484320 5.436149 6.636605 6.101125 2.519272 5.011301 0.000000 2.414661 4.022787 4.751594 3.458224 5.178887 5.198385 3.914117 2.180930 2.173024 3.436370 1.093551 2.766520 3.833108 4.608600 5.369137 5.584390 4.724777 6.233759 5.298578 5.338068 6.247932 4.740884 5.010839 2.502480 4.329170 0.000000 2.065530 3.749882 8.503047 7.039740 9.067490 8.940822 6.877844 6.032837 4.437602 5.711940 4.655745 3.292221 1.101189 2.174997 2.674726 9.147678 8.685591 10.149991 9.021371 8.808900 10.035169 8.541207 7.845470 6.483376 5.933894 3.992281 0.000000 2.118754 2.418747 8.341691 6.819998 9.089306 8.898365 6.300579 6.130231 3.997865 4.966790 4.749290 2.565840 1.105533 2.164427 3.270659 8.787934 8.924477 10.170231 8.963872 8.635306 9.999168 8.715047 7.116153 6.840295 4.872179 4.481571 1.816636 0.000000 2.856292 2.877477 8.526613 7.042527 8.926817 9.445167 6.493147 6.423914 4.361832 5.206829 5.120407 3.093613 2.216301 1.097823 2.135234 8.927894 8.782513 10.022750 8.513600 9.429216 10.490175 9.321434 7.254864 7.138761 5.069949 4.918973 3.127876 2.552174 0.000000 4.440343 5.282362 10.270188 8.851624 10.422536 11.138819 8.567053 7.983137 6.351607 7.395771 6.707473 5.216201 3.525646 2.143181 1.095512 10.820999 10.072628 11.510886 10.001394 11.253477 12.166295 10.832753 9.418569 8.449312 7.429337 6.174586 3.767711 4.186083 2.488157 0.000000 3.811644 5.285153 10.016788 8.592942 10.270517 10.649763 8.477214 7.539045 6.084067 7.332352 6.218671 4.962382 2.787121 2.146429 1.097482 10.687037 9.805014 11.360659 10.041611 10.704231 11.705169 10.209814 9.436358 7.885037 7.520479 5.475112 2.476194 3.594966 3.120459 1.867131 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,5,6,14,7,8,10,11,13,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1/rA:31OO1CC3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s14;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6171181 0.2232630 0.2115545 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= 7503 NPrTT= 38038 LenC2= 6596 LenP2D= 21675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.92D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.246554967601 -654.228151896085 0.018403071516 -654.405813885287 -0.177661989202 -653.943971234896 0.461842650391 -654.522447758789 -0.578476523893 -654.553422623387 -0.030974864598 -654.556789274380 -0.003366650993 -654.556883635265 -0.000094360886 -654.556896531803 -0.000012896538 -654.556904185384 -0.000007653581 -654.556904083948 0.000000101436 -654.556904394039 -0.000000310091 -654.556904436225 -0.000000042186 -654.556904473779 -0.000000037553 -654.556904475255 -0.000000001477 -654.556904475348 -0.000000000093 -654.556904475354 -0.000000000006 -654.556904475 17 6.511968479365e+02 -3.349495960598e+03 1.131205097200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742853. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.79D+02 1.28D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.05D+02 1.86D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 3.90D-01 6.05D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.02D-04 1.36D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.12D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.21D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 6.72D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.896 -7.230 137.078 -0.703 9.575 97.595 346.815 -7.775 291.872 -5.212 39.441 155.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.600S Sun Jan 7 09:14:24 2018 -18.80156 -18.75442 -10.02438 -9.95693 -9.92352 -9.92243 -9.91511 -9.91373 -9.91328 -9.91310 -9.90998 -9.90982 -9.90492 -9.88882 -9.88875 -1.00011 -0.92285 -0.78955 -0.73771 -0.72162 -0.68266 -0.67966 -0.63596 -0.61851 -0.57976 -0.55531 -0.53228 -0.51133 -0.49827 -0.46829 -0.43791 -0.43407 -0.41312 -0.40946 -0.39577 -0.39334 -0.38257 -0.37857 -0.37458 -0.37035 -0.35871 -0.34373 -0.34200 -0.32714 -0.31723 -0.31404 -0.30414 -0.30028 -0.29232 -0.28618 -0.25494 -0.23914 -0.23264 -0.22569 -0.22511 -0.08186 -0.04307 -0.04233 0.00651 0.06621 0.08429 0.09707 0.10267 0.10733 0.10796 0.10923 0.11661 0.12313 0.12993 0.14327 0.14621 0.15532 0.16262 0.16405 0.16928 0.17453 0.18314 0.18983 0.19189 0.19826 0.20897 0.21407 0.21759 0.21983 0.24279 0.25116 0.26068 0.26337 0.26879 0.26960 0.27822 0.28920 0.29432 0.30294 0.30729 0.31847 0.32451 0.32982 0.33103 0.34499 0.34869 0.35238 0.36425 0.38078 0.38321 0.38926 0.39434 0.40285 0.41397 0.41690 0.42873 0.43681 0.44067 0.44788 0.46081 0.47222 0.47550 0.49464 0.52370 0.52470 0.53352 0.55679 0.57665 0.57764 0.61048 0.62930 0.64052 0.66403 0.68860 0.71059 0.72137 0.74111 0.77519 0.78853 0.83269 0.86130 0.87036 0.89023 0.91088 0.91972 0.94025 0.94653 0.95517 0.98188 0.99734 1.02526 1.05304 1.06438 1.07437 1.08001 1.09633 1.10465 1.12371 1.12786 1.16085 1.16550 1.19848 1.21265 1.22719 1.24475 1.27587 1.33197 1.36226 1.38939 1.48693 1.69798 1.76612 22.29381 22.37355 22.48303 22.54735 22.55733 22.57598 22.61190 22.61888 22.66746 22.67847 22.68031 22.73480 22.78470 41.52453 41.56144 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 O O 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 -0.280196 -0.262613 -0.236517 0.560603 -0.690264 -0.689317 -0.454606 -0.389794 0.227258 -0.348770 -0.356729 0.187530 -0.364783 -0.031175 -0.551904 0.210956 0.211093 0.214851 0.229213 0.229018 0.214808 0.212188 0.237688 0.232977 0.267813 0.268147 0.219936 0.239349 0.254399 0.221761 0.217080 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 O O C C C C C C C C C C C C C -0.280196 -0.262613 -0.025561 0.560603 -0.035107 -0.033303 -0.216918 -0.156817 0.227258 -0.080957 -0.088583 0.187530 0.094502 0.223224 -0.113063 0.00000 -6.18382869e-01 -7.07300664e-01 -1.13662536e-01 2.25896040e+02 -7.23002594e+00 1.37078325e+02 -7.03245673e-01 9.57529705e+00 9.75949675e+01 -3.0867 -0.0006 -0.0005 -0.0004 4.9618 14.0350 34.0539 39.1184 45.9507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8233 38.2436 45.9156 68.1034 82.9960 104.0839 124.2412 185.6592 205.5942 217.2027 237.5065 255.5142 283.0610 329.9976 349.4363 370.0321 407.8568 418.6634 474.4239 494.0503 538.5912 597.5664 632.9434 661.8779 687.6907 725.8070 766.3387 778.1155 859.6734 865.9734 882.4354 890.2170 920.0198 931.7922 956.7135 959.0009 967.4272 985.7367 994.1855 1008.2581 1018.3964 1049.9206 1052.1173 1110.9687 1114.6307 1155.5083 1157.8292 1187.0802 1221.4196 1247.3831 1251.5648 1283.8935 1293.3938 1309.3168 1327.8995 1345.9058 1379.7048 1392.6228 1400.2596 1414.0702 1428.0195 1448.1511 1467.5458 1467.7984 1480.0290 1484.6638 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1.3843 1.4196 1.7690 0.5578 0.7154 1.8362 1.1912 0.5946 0.8324 0.7764 0.7590 1.0877 0.7780 0.8035 1.9742 0.7758 1.8121 1.2303 1.8521 1.0859 1.3869 1.6091 0.9539 1.6907 1.9280 1.3721 1.2141 1.5453 1.3343 1.7143 1.3463 1.3406 3.9936 1.4731 3.2340 1.3882 1.4115 1.3264 1.3334 1.3537 1.5127 2.8112 10.5840 15.4907 9.7952 7.4828 5.4025 5.4150 5.6862 5.6933 6.1080 6.1317 6.1483 6.1607 5.9698 6.2673 6.2659 6.2866 6.3294 6.4375 6.4980 6.7231 0.3148 0.6161 0.3971 0.2221 0.6286 0.6538 0.9341 0.8265 0.4550 0.2585 0.5686 0.8285 12.6992 2.7442 3.4487 5.2793 0.0192 3.1529 4.2005 0.6021 12.2266 6.8480 0.8198 5.7054 39.0359 2.0361 4.4171 2.8738 4.0763 37.9425 42.4217 4.4364 3.7542 42.1879 0.0415 75.0516 11.2878 0.9788 0.0215 120.6418 22.6721 284.7591 7.7709 1.2826 16.3230 1.6700 25.8504 64.3861 7.7872 238.0576 65.1171 14.6063 6.0313 0.5485 7.8043 13.6744 15.5306 0.8208 9.2829 16.5220 12.0244 33.8791 4.3876 2.3945 15.8856 16.7201 10.4285 22.7794 182.1939 88.9317 3.8345 30.5868 36.1629 18.5619 33.5689 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