Gaussian 09 GINC-KIMIK2101 CBGUSER 000138383 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19856.inp" -scrdir="/scratch/" chk=000138383.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 3 4 6 13 3 5 7 14 15 16 5 8 9 7 17 18 10 19 11 20 11 12 21 22 23 24 1.5459 1.5164 1.5195 1.0892 1.546 1.5163 1.5195 1.0892 1.0988 1.0992 1.4188 1.3763 1.3764 1.349 1.0785 1.0786 1.3979 1.0841 1.3979 1.0833 1.412 1.4937 1.088 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 15 1 1 5 2 2 4 1 1 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 10 10 10 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 6 13 6 13 13 5 7 14 7 14 14 2 15 16 15 16 16 5 8 8 4 9 9 7 17 17 6 18 18 10 19 19 11 20 20 11 12 12 10 21 21 22 23 24 23 24 24 97.1509 97.2801 114.846 108.5344 117.6834 117.7077 97.149 97.2729 114.8396 108.5336 117.6931 117.7102 94.7715 113.3667 113.357 113.3666 113.3536 108.3015 106.4049 131.9118 121.6406 106.4125 131.9005 121.6449 107.7452 125.9158 126.2969 107.7517 125.9124 126.2939 117.0971 121.0708 121.8316 117.0878 121.7779 121.1341 121.2589 119.4746 119.2656 121.2651 118.8311 119.9021 110.0365 111.3 110.9581 108.6024 108.8339 107.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 13 13 13 3 3 6 6 13 13 3 3 4 4 13 13 5 5 5 7 7 7 14 14 14 3 3 7 7 14 14 3 3 5 5 14 14 1 1 8 8 1 1 5 5 2 2 4 4 1 1 17 17 4 4 19 19 5 5 20 20 8 8 12 12 8 8 8 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 15 16 2 15 16 2 15 16 5 8 5 8 5 8 7 17 7 17 7 17 1 15 16 1 15 16 1 15 16 4 9 4 9 4 9 6 18 6 18 6 18 2 9 2 9 10 19 10 19 11 20 11 20 2 18 2 18 11 12 11 12 10 21 10 21 9 21 9 21 22 23 24 22 23 24 -56.1632 -174.1724 61.8281 53.6526 -64.3566 171.6439 178.8015 60.7924 -63.2071 35.8946 -146.5215 -64.2865 113.2973 158.8536 -23.5626 -34.9274 147.3164 65.1623 -112.594 -157.9898 24.254 56.1611 174.1704 -61.833 -53.6522 64.3571 -171.6463 -178.7964 -60.7871 63.2095 -35.8886 146.5096 64.284 -113.3179 -158.8431 23.5551 34.9333 -147.308 -65.1515 112.6072 157.9839 -24.2574 -0.0022 177.9012 -177.8904 0.0131 -177.8948 1.8654 -0.6176 179.1427 177.891 -1.9247 0.5934 -179.2222 -0.0055 -177.7533 177.7399 -0.008 0.6143 -179.7264 -179.144 0.5153 -0.5918 179.8877 179.2252 -0.2954 -0.0112 179.5042 -179.6712 -0.1557 -94.3994 26.0403 145.0929 85.2667 -154.2935 -35.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4481 LenP2D= 16063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.18D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.01135 0.01158 0.01430 0.01552 0.01662 0.01753 0.01809 0.02042 0.02150 0.02238 0.02266 0.02273 0.02381 0.03693 0.04175 0.04726 0.05021 0.05257 0.05676 0.06802 0.07065 0.07226 0.08189 0.09382 0.12072 0.12925 0.14509 0.15852 0.15950 0.15978 0.16003 0.16036 0.16090 0.16521 0.18449 0.22517 0.23587 0.23742 0.24182 0.24822 0.25344 0.27327 0.28515 0.29437 0.30323 0.33778 0.33802 0.33957 0.34198 0.34331 0.34491 0.34904 0.35069 0.35111 0.35483 0.35620 0.36166 0.36175 0.37867 0.42752 0.42940 0.44240 0.48380 0.50637 0.51482 RFO step: Lambda=-1.91887959D-08. 1 2 3 0.00143489 0.00000351 0.00000000 0.00000341 0.00000034 0.00000034 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 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 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 2.97873 2.92204 2.93291 2.07746 2.97849 2.92128 2.93301 2.07724 2.08580 2.08760 2.69431 2.64145 2.64285 2.57563 2.06451 2.06457 2.70285 2.07388 2.69311 2.07140 2.67533 2.87285 2.07303 2.09165 2.09128 2.08563 1.72187 1.72295 2.05642 1.85324 2.03039 2.03030 1.72105 1.72304 2.05651 1.85328 2.03040 2.03073 1.62745 1.96599 1.97691 1.96685 1.97618 1.93360 1.85359 2.31383 2.11560 1.85544 2.32518 2.10238 1.87463 2.17128 2.23409 1.87442 2.17184 2.23375 2.08069 2.11377 2.08871 2.06599 2.12037 2.09681 2.07665 2.09733 2.10920 2.12504 2.08258 2.07557 1.94420 1.94442 1.94458 1.86731 1.87922 1.88053 -0.96084 -2.98982 1.08162 0.92363 -1.10535 2.96609 3.12334 1.09436 -1.11738 0.62610 -2.53594 -1.14995 1.97119 2.84308 -0.31896 -0.61156 2.60980 1.16369 -1.89813 -2.82929 0.39207 0.96064 2.98890 -1.08243 -0.92372 1.10454 -2.96679 -3.12410 -1.09584 1.11601 -0.62699 2.53640 1.14890 -1.97090 -2.84349 0.31989 0.61175 -2.60962 -1.16267 1.89915 2.82991 -0.39146 0.00056 3.12373 -3.12342 -0.00025 -3.12262 0.02463 -0.00399 -3.13993 3.12172 -0.02603 0.00440 3.13983 -0.00008 -3.05818 3.05798 -0.00012 0.00393 -3.13953 3.13996 -0.00350 -0.00442 3.13618 -3.13994 0.00066 0.00025 -3.14035 -3.13946 0.00313 -1.07215 1.01148 3.11217 2.06754 -2.13201 -0.03133 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00004 0.00002 -0.00001 -0.00007 0.00004 -0.00006 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00010 -0.00008 0.00001 -0.00003 0.00002 0.00008 -0.00007 0.00003 0.00010 -0.00004 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00010 -0.00014 -0.00007 -0.00005 -0.00009 0.00025 0.00004 0.00020 0.00000 0.00023 0.00002 0.00028 0.00006 0.00024 0.00002 0.00022 -0.00001 -0.00006 -0.00008 -0.00004 -0.00006 -0.00008 -0.00004 -0.00002 -0.00005 -0.00001 0.00022 0.00019 0.00021 0.00018 0.00018 0.00015 0.00025 0.00007 0.00024 0.00006 0.00025 0.00007 -0.00029 -0.00027 -0.00011 -0.00009 0.00022 0.00011 -0.00002 -0.00013 0.00021 0.00004 0.00018 0.00001 -0.00033 -0.00015 -0.00010 0.00009 0.00003 -0.00005 0.00014 0.00006 -0.00017 -0.00001 0.00000 0.00016 0.00007 -0.00009 0.00015 -0.00001 -0.00481 -0.00468 -0.00483 -0.00489 -0.00476 -0.00491 0.00002 0.00003 -0.00004 0.00000 0.00003 0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00006 0.00004 0.00005 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00008 -0.00002 -0.00002 -0.00006 0.00004 0.00000 0.00006 0.00000 0.00002 0.00003 0.00003 0.00002 -0.00007 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00001 0.00006 -0.00006 -0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00007 -0.00006 -0.00014 0.00007 0.00007 -0.00006 -0.00008 0.00013 -0.00005 -0.00009 -0.00003 -0.00006 -0.00010 -0.00004 0.00003 0.00000 0.00006 0.00009 0.00008 0.00008 0.00007 -0.00001 -0.00002 0.00015 0.00005 0.00011 0.00001 0.00014 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00000 -0.00007 -0.00006 -0.00003 -0.00009 0.00006 -0.00017 0.00004 -0.00019 0.00016 -0.00008 0.00013 0.00002 0.00016 0.00004 0.00008 -0.00004 -0.00009 0.00010 -0.00008 0.00012 0.00006 0.00012 0.00004 0.00010 0.00007 0.00009 -0.00019 -0.00017 -0.00018 -0.00006 -0.00006 0.00005 -0.00011 -0.00016 -0.00017 -0.00023 0.00012 -0.00007 0.00010 -0.00009 0.00003 0.00022 0.00008 0.00028 -0.00061 -0.00073 -0.00047 -0.00066 -0.00078 -0.00052 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00008 0.00008 0.00007 0.00002 0.00000 0.00000 -0.00007 -0.00001 -0.00006 0.00000 0.00007 0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00010 0.00008 -0.00003 -0.00002 -0.00002 0.00008 -0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00007 -0.00007 -0.00002 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00004 -0.00004 -0.00006 0.00000 0.00010 0.00004 -0.00012 0.00003 -0.00016 -0.00018 -0.00015 -0.00018 -0.00020 -0.00017 -0.00004 -0.00005 -0.00002 0.00034 0.00012 0.00029 0.00006 0.00022 -0.00001 0.00043 0.00011 0.00034 0.00002 0.00036 0.00004 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00011 -0.00008 -0.00007 -0.00010 0.00028 0.00002 0.00025 0.00000 0.00033 0.00008 0.00038 0.00009 0.00040 0.00010 0.00033 0.00003 -0.00039 -0.00017 -0.00019 0.00003 0.00027 0.00023 0.00002 -0.00003 0.00028 0.00013 -0.00001 -0.00016 -0.00051 -0.00021 -0.00016 0.00014 -0.00008 -0.00021 -0.00004 -0.00017 -0.00005 -0.00008 0.00010 0.00006 0.00010 0.00013 0.00023 0.00026 -0.00542 -0.00541 -0.00530 -0.00556 -0.00554 -0.00544 2.97875 2.92203 2.93291 2.07747 2.97852 2.92135 2.93294 2.07724 2.08580 2.08761 2.69423 2.64153 2.64292 2.57565 2.06452 2.06457 2.70278 2.07387 2.69304 2.07140 2.67540 2.87289 2.07304 2.09167 2.09124 2.08565 1.72176 1.72304 2.05639 1.85322 2.03037 2.03037 1.72104 1.72301 2.05647 1.85332 2.03041 2.03076 1.62744 1.96599 1.97692 1.96686 1.97619 1.93356 1.85359 2.31381 2.11561 1.85547 2.32517 2.10236 1.87466 2.17135 2.23402 1.87440 2.17190 2.23369 2.08069 2.11375 2.08873 2.06600 2.12033 2.09684 2.07665 2.09741 2.10912 2.12503 2.08262 2.07553 1.94414 1.94442 1.94468 1.86735 1.87910 1.88056 -0.96100 -2.99000 1.08147 0.92345 -1.10556 2.96592 3.12331 1.09431 -1.11741 0.62644 -2.53582 -1.14966 1.97126 2.84330 -0.31896 -0.61113 2.60991 1.16404 -1.89811 -2.82893 0.39211 0.96058 2.98884 -1.08251 -0.92381 1.10445 -2.96690 -3.12418 -1.09592 1.11592 -0.62671 2.53642 1.14915 -1.97091 -2.84316 0.31997 0.61214 -2.60952 -1.16227 1.89925 2.83023 -0.39143 0.00017 3.12356 -3.12362 -0.00023 -3.12235 0.02486 -0.00397 -3.13995 3.12200 -0.02590 0.00439 3.13967 -0.00058 -3.05839 3.05782 0.00001 0.00386 -3.13974 3.13992 -0.00367 -0.00447 3.13610 -3.13984 0.00073 0.00035 -3.14022 -3.13923 0.00339 -1.07757 1.00608 3.10687 2.06198 -2.13756 -0.03677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.009736 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.628058e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 12 3 4 6 13 3 5 7 14 15 16 5 8 9 7 17 18 10 19 11 20 11 12 21 22 23 24 1.5763 1.5463 1.552 1.0993 1.5761 1.5459 1.5521 1.0992 1.1038 1.1047 1.4258 1.3978 1.3985 1.363 1.0925 1.0925 1.4303 1.0974 1.4251 1.0961 1.4157 1.5202 1.097 1.1069 1.1067 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 15 1 1 5 2 2 4 1 1 7 2 2 6 4 4 10 5 5 11 8 8 11 9 9 10 10 10 10 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 6 13 6 13 13 5 7 14 7 14 14 2 15 16 15 16 16 5 8 8 4 9 9 7 17 17 6 18 18 10 19 19 11 20 20 11 12 12 10 21 21 22 23 24 23 24 24 98.6556 98.718 117.824 106.1828 116.3328 116.3274 98.6089 98.7228 117.8296 106.1852 116.3332 116.3522 93.2458 112.643 113.2684 112.692 113.227 110.7869 106.2027 132.5726 121.2148 106.3087 133.2229 120.4573 107.4081 124.4055 128.0042 107.3964 124.437 127.9843 119.2149 121.11 119.6743 118.3728 121.4882 120.1381 118.9836 120.1682 120.8482 121.7558 119.3231 118.9211 111.3942 111.4071 111.4162 106.9887 107.6713 107.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 13 13 13 3 3 6 6 13 13 3 3 4 4 13 13 5 5 5 7 7 7 14 14 14 3 3 7 7 14 14 3 3 5 5 14 14 1 1 8 8 1 1 5 5 2 2 4 4 1 1 17 17 4 4 19 19 5 5 20 20 8 8 12 12 8 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 2 15 16 2 15 16 2 15 16 5 8 5 8 5 8 7 17 7 17 7 17 1 15 16 1 15 16 1 15 16 4 9 4 9 4 9 6 18 6 18 6 18 2 9 2 9 10 19 10 19 11 20 11 20 2 18 2 18 11 12 11 12 10 21 10 21 9 21 9 21 22 23 24 22 23 -55.052 -171.3042 61.9723 52.9201 -63.3321 169.9444 178.9544 62.7022 -64.0213 35.8731 -145.2986 -65.8873 112.941 162.8967 -18.275 -35.0399 149.5306 66.6747 -108.7549 -162.1063 22.4642 55.0404 171.2511 -62.0187 -52.9252 63.2855 -169.9843 -178.9979 -62.7872 63.9429 -35.9237 145.3249 65.827 -112.9244 -162.9202 18.3284 35.0509 -149.52 -66.6162 108.813 162.1418 -22.429 0.0321 178.9766 -178.959 -0.0145 -178.9127 1.4111 -0.2284 -179.9045 178.8616 -1.4912 0.2519 179.8991 -0.0044 -175.221 175.2095 -0.0071 0.2254 -179.8817 179.9063 -0.2008 -0.2531 179.6899 -179.9052 0.0378 0.0146 -179.9287 -179.8776 0.1792 -61.4298 57.9538 178.3141 118.4611 -122.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275436 0.000000 1.545919 1.546005 0.000000 1.516353 2.351095 2.296259 0.000000 2.351036 1.516282 2.296237 1.418758 0.000000 1.519524 2.319227 2.300905 2.464372 2.826090 0.000000 2.319120 1.519538 2.300852 2.826133 2.464312 1.349013 0.000000 2.642283 3.673608 3.595795 1.376303 2.440441 3.579216 4.083212 0.000000 3.673722 2.642212 3.595811 2.440599 1.376426 4.083359 3.579313 2.862898 0.000000 3.845167 4.242349 4.518569 2.366679 2.757601 4.625117 4.826630 1.397933 2.448826 0.000000 4.242393 3.845048 4.518551 2.757613 2.366668 4.826615 4.625075 2.448750 1.397935 1.411977 0.000000 5.132507 5.733891 5.924962 3.740983 4.250889 5.931732 6.249811 2.498015 3.803075 1.493674 2.507345 0.000000 1.089224 3.307821 2.234126 2.240625 3.332064 2.243764 3.289023 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3.950549 3.946104 1.083262 3.434388 2.166478 4.673008 5.480528 2.911107 5.055582 4.197212 5.648858 4.324799 5.030088 0.000000 5.328028 4.765062 5.535424 3.845471 3.353403 5.857139 5.562176 3.428208 2.145874 2.170027 1.087975 2.708567 6.054106 5.093913 6.606205 5.408830 6.605734 6.089411 4.334040 2.482822 0.000000 5.593500 6.190276 6.520863 4.249167 4.737155 6.162154 6.491678 3.044046 4.256264 2.132914 2.985583 1.094527 5.914397 6.944867 7.566346 6.529700 6.524342 7.119361 3.198125 5.069388 3.062883 0.000000 5.208592 6.180596 6.104377 3.986537 4.774464 6.159495 6.671049 2.635137 4.568748 2.149252 3.389601 1.095290 5.273492 6.976281 7.125581 5.895722 6.592016 7.498828 2.452031 5.515227 3.716918 1.778341 0.000000 5.912997 6.249266 6.504486 4.463215 4.740361 6.764759 6.941692 3.345236 4.041965 2.145000 2.672012 1.095275 6.248369 6.837336 7.594123 6.230068 7.350691 7.665193 3.688758 4.749559 2.488877 1.780906 1.761040 0.000000 2.2935935 0.7277873 0.6340508 -9.89200 -9.89158 -9.89031 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1.33547 1.40714 1.42247 1.47888 22.32029 22.48005 22.55675 22.59056 22.60862 22.64263 22.64882 22.69229 22.69666 22.72957 22.76062 22.83443 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 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 -9.90396 -9.90344 -9.89904 -9.89422 -9.89215 -9.89200 -9.89158 -9.89031 -9.88994 -9.88742 -9.88723 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17426 0.81404 0.72422 0.65413 0.86732 0.92634 0.86323 0.08066 0.24682 0.07841 1.17426 0.81403 0.72425 0.64945 0.87388 0.92343 0.85869 0.08891 0.25173 0.06644 1.17440 0.81400 0.73426 0.63884 0.92856 0.80715 0.90129 0.29689 0.06045 0.15630 1.17435 0.81380 0.75499 0.37167 0.92038 0.91423 0.77422 -0.10027 -0.20783 0.19922 1.17433 0.81384 0.75296 0.37215 0.90216 0.92494 0.78714 -0.10318 -0.21065 0.19939 1.17444 0.81408 0.75495 0.50301 0.78958 0.93542 0.86770 0.19348 0.05626 0.13331 1.17444 0.81408 0.75522 0.50264 0.79914 0.92044 0.87240 0.21633 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AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291337 0.000000 1.576275 1.576148 0.000000 1.546276 2.379160 2.368382 0.000000 2.377840 1.545877 2.367156 1.425767 0.000000 1.552032 2.351931 2.373829 2.477392 2.842074 0.000000 2.352062 1.552084 2.373857 2.843047 2.477154 1.362962 0.000000 2.696152 3.722300 3.684248 1.397794 2.460142 3.609698 4.116862 0.000000 3.717904 2.703114 3.685734 2.451569 1.398534 4.115885 3.614622 2.859100 0.000000 3.945835 4.349524 4.661541 2.439498 2.834951 4.699492 4.906965 1.430285 2.481733 0.000000 4.316156 3.935800 4.639682 2.798597 2.425110 4.880009 4.684936 2.452009 1.425132 1.415726 0.000000 5.249142 5.866007 6.085301 3.833683 4.355178 6.021775 6.351509 2.557792 3.874262 1.520247 2.553944 0.000000 1.099347 3.350734 2.304532 2.260005 3.367108 2.265123 3.330271 2.997013 4.635631 4.390010 5.027058 5.496669 0.000000 3.350664 1.099226 2.304386 3.368082 2.259556 3.330305 2.265367 4.641773 3.008424 5.065205 4.390420 6.579461 4.372449 0.000000 2.245563 2.246061 1.103759 3.382833 3.381972 2.643881 2.644164 4.695400 4.698938 5.740108 5.719575 7.151793 2.719638 2.720736 0.000000 2.254067 2.253441 1.104712 2.636387 2.634917 3.391536 3.391371 3.734876 3.734811 4.592216 4.571114 5.943300 2.736875 2.735712 1.817729 0.000000 2.349151 3.424054 3.385357 3.261898 3.807704 1.092494 2.210170 4.144509 4.993985 5.275873 5.609062 6.454870 2.683459 4.364027 3.502200 4.384759 0.000000 3.424141 2.349553 3.385491 3.808717 3.262353 2.210013 1.092525 4.996418 4.152373 5.638858 5.268421 7.055060 4.363832 2.684295 3.502660 4.384646 2.708021 0.000000 3.017601 4.552081 4.233361 2.177938 3.459955 3.985871 4.774659 1.097450 3.956547 2.191871 3.446459 2.761262 2.921221 5.540268 5.137118 4.277482 4.307998 5.682421 0.000000 4.555800 3.035928 4.245575 3.455186 2.181478 4.783566 4.002494 3.955155 1.096139 3.468661 2.191160 4.744472 5.541602 2.947323 5.154005 4.285822 5.689436 4.328532 5.052589 0.000000 5.410524 4.863819 5.662298 3.895569 3.418151 5.919711 5.630550 3.443243 2.183043 2.170210 1.096999 2.747516 6.118770 5.168471 6.734665 5.535973 6.627223 6.106260 4.348723 2.512740 0.000000 5.499191 6.322385 6.551046 4.203271 4.871128 6.096298 6.553987 2.890776 4.517847 2.182640 3.279558 1.106855 5.670680 7.121718 7.568684 6.556524 6.347458 7.196941 2.839776 5.411641 3.503164 0.000000 5.482352 6.325911 6.292465 4.186724 4.871348 6.470222 6.913058 2.867710 4.534596 2.182653 3.300737 1.106660 5.553165 7.059539 7.337949 6.003079 6.915550 7.720295 2.795942 5.435189 3.536823 1.779220 0.000000 6.112010 6.409132 6.799745 4.619340 4.864001 6.818722 6.979218 3.479216 4.079738 2.180490 2.656067 1.103669 6.464109 6.991038 7.890721 6.614961 7.302274 7.597752 3.832979 4.755102 2.385127 1.784619 1.785312 0.000000 2.2316216 0.6991296 0.6133950 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4475 LenP2D= 15968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.67D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.568650161859 -463.646618387603 -0.077968225744 -463.776951216560 -0.130332828957 -463.775546200811 0.001405015749 -463.780333221282 -0.004787020471 -463.780656589833 -0.000323368551 -463.780665247122 -0.000008657289 -463.780734792800 -0.000069545678 -463.780734002005 0.000000790794 -463.780735187503 -0.000001185498 -463.780735198104 -0.000000010601 -463.780735203653 -0.000000005550 -463.780735204091 -0.000000000437 -463.780735204158 -0.000000000068 -463.780735204167 -0.000000000009 -463.780735204 15 4.621216635458e+02 -2.398650794322e+03 8.117472192677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09640409e-02 7.11206692e-02 -2.47179521e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004626427 0.006704037 -0.011617879 0.006865209 -0.005881506 -0.011094310 0.013185170 0.000741687 -0.026715644 0.007600151 -0.003064833 0.005160390 0.007417996 0.003976053 0.003741282 0.002684518 0.008168079 0.010602187 0.004927330 -0.006201363 0.011014027 0.005302495 0.003995977 -0.000432521 0.000488931 -0.007579003 0.001319366 -0.016914640 -0.010139795 -0.000296751 -0.010042994 0.003775564 0.000852202 -0.007348721 0.001794939 -0.002660969 -0.002300159 0.007777942 0.001487161 0.000036866 -0.007887048 0.002116720 0.004424572 0.000831099 0.001517535 -0.003386638 -0.000736417 -0.003680892 0.001013613 0.007859545 0.006100702 0.003244893 -0.006627457 0.006733309 -0.003385193 0.007531132 -0.000613496 0.001144182 -0.008344311 0.000105457 -0.006712808 -0.001393655 0.000149632 -0.005789271 0.002077450 0.006627651 -0.001270045 0.006193922 -0.000495729 -0.005811884 -0.003572038 0.000080571 0.026715644 0.006722450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.790962350913 -463.791012375373 -0.000050024460 -463.791115267376 -0.000102892002 -463.791115357412 -0.000000090036 -463.791115441185 -0.000000083773 -463.791115540506 -0.000000099321 -463.791115543305 -0.000000002799 -463.791115543574 -0.000000000269 -463.791115543604 -0.000000000030 -463.791115543605 -0.000000000002 -463.791115544 10 4.612965017983e+02 -2.376979900732e+03 8.014142619476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 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 -9.912371 -9.912239 -9.906150 -9.900059 -9.898536 -9.898436 -9.898362 -9.897941 -9.896363 -9.893820 -9.892883 -9.885912 -0.814359 -0.754710 -0.686866 -0.671897 -0.641814 -0.626765 -0.599702 -0.544058 -0.508371 -0.502977 -0.464488 -0.458200 -0.438072 -0.404165 -0.389389 -0.371688 -0.365054 -0.356636 -0.345496 -0.342793 -0.324472 -0.321532 -0.307286 -0.297754 -0.288181 -0.286038 -0.278421 -0.215208 -0.210985 -0.189118 -0.039785 -0.025570 -0.004687 0.091061 0.097461 0.100191 0.111524 0.118235 0.122076 0.128869 0.134151 0.141839 0.157127 0.158815 0.164787 0.169798 0.171628 0.177286 0.186889 0.199621 0.211399 0.214917 0.223384 0.239825 0.251379 0.259703 0.268580 0.276253 0.279151 0.292681 0.294829 0.311293 0.325251 0.332583 0.339010 0.353469 0.361333 0.365492 0.379359 0.384565 0.395294 0.401273 0.411674 0.415450 0.428435 0.444683 0.448757 0.457765 0.471076 0.478787 0.484688 0.510398 0.531252 0.534543 0.556572 0.583309 0.589656 0.600785 0.618273 0.639598 0.655292 0.670407 0.710808 0.742101 0.782498 0.821474 0.848671 0.891878 0.938260 0.948915 0.972510 0.974548 0.990018 1.002400 1.029971 1.070112 1.070805 1.073421 1.108834 1.155355 1.177048 1.185046 1.204384 1.220827 1.246951 1.283847 1.326927 1.389207 1.407019 1.466597 22.316833 22.472936 22.551426 22.585309 22.601962 22.637613 22.643198 22.667964 22.686230 22.706364 22.737808 22.813212 15.957989 15.958040 15.956844 15.953318 15.957227 15.955012 15.953609 15.957548 15.955070 15.954057 15.955556 15.956112 1.338570 1.467568 1.537256 1.584282 1.498187 1.537763 1.517833 1.430783 1.341334 1.460364 1.368790 1.015985 1.061194 1.211771 1.297513 1.160678 0.974406 1.271618 1.112734 1.208942 1.244598 1.291154 1.303783 1.258205 1.138705 1.473227 1.360586 1.228531 1.201889 1.279622 1.374798 1.404626 1.477595 1.102554 1.445016 1.092648 1.191224 1.145537 1.217968 1.180312 1.117802 1.222576 1.155958 1.227686 1.305493 1.295863 1.300142 1.420324 0.913517 1.137189 1.205120 1.274889 1.287619 1.273587 1.360796 1.414504 1.261641 1.064182 1.147205 1.299451 1.410955 1.327615 1.503756 1.580788 1.577477 1.540517 1.881181 1.625769 1.830867 1.745458 1.869989 1.902576 2.042495 2.330292 1.678593 1.882595 1.910226 2.320685 2.403723 1.787060 1.821696 1.658034 1.887915 2.302602 2.172611 1.839667 1.545398 2.248536 2.140024 3.285569 2.237457 3.258216 1.804549 2.455400 2.451303 2.260176 2.411743 3.127208 2.874934 2.987131 2.945958 2.959503 2.893340 3.118621 2.989150 2.981214 2.571403 2.949827 2.760293 2.710493 3.124509 2.611165 2.647501 2.680498 2.647415 2.581633 2.768072 2.940636 2.945077 2.911673 57.409430 57.399921 57.411376 57.412204 57.407677 57.405021 57.410939 57.375308 57.393024 57.382477 57.399518 57.387363 4.612965017983D+02 PT1240.200S 2017-07-12T15:33:33.000+02:00 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.429418 -0.425073 -0.512145 0.385251 0.386899 -0.222237 -0.220632 -0.661802 -0.489387 0.472013 -0.404739 -0.824201 0.265651 0.266229 0.245165 0.241437 0.250824 0.250590 0.260681 0.251673 0.232699 0.234624 0.222382 0.223514 0.00000 -9.89844 -9.89836 -9.89794 -9.89636 -9.89382 -9.89288 -9.88591 -0.81436 -0.75471 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22.55143 22.58531 22.60196 22.63761 22.64320 22.66796 22.68623 22.70636 22.73781 22.81321 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 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 -9.91237 -9.91224 -9.90615 -9.90006 -9.89854 -9.89844 -9.89836 -9.89794 -9.89636 -9.89382 -9.89288 -9.88591 -0.81436 -0.75471 -0.68687 -0.67190 -0.64181 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22.63761 22.64320 22.66796 22.68623 22.70636 22.73781 22.81321 0.60048 0.00083 0.00005 -0.00209 -0.00141 -0.00142 0.00023 0.00125 0.00005 0.00014 0.00003 0.00000 -0.05494 0.02296 0.02203 -0.03661 -0.01775 -0.06888 -0.02289 0.00334 -0.03496 0.03716 0.03933 -0.01374 0.00807 0.00786 -0.00420 0.00471 -0.00070 0.00107 -0.00521 -0.00278 -0.00203 0.01936 0.00122 -0.00133 -0.00548 -0.00110 -0.00543 0.00265 0.00265 -0.00092 0.00232 0.00245 0.00010 0.00307 0.02240 0.01603 0.04296 0.03899 -0.04587 0.01070 -0.00268 -0.01955 -0.01304 0.01233 -0.00313 0.00655 0.01659 0.00624 0.00303 -0.01354 -0.00651 0.00135 0.00273 0.01954 -0.00076 0.00271 -0.00339 -0.00870 -0.00645 -0.00026 0.00510 -0.00277 -0.00573 -0.01158 0.00155 0.01072 0.02257 0.00919 0.02370 0.00745 -0.03399 0.02972 -0.01825 0.02867 0.01316 -0.02545 -0.02226 -0.01582 0.03604 0.02842 -0.01205 0.00031 -0.01163 0.01198 0.01335 -0.00095 -0.00226 0.01121 0.01148 0.01177 -0.00527 -0.01152 -0.00845 0.02129 0.00708 -0.00278 0.00317 -0.00133 -0.01208 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17435 0.81405 0.72205 0.67901 0.84972 0.91864 0.84594 0.08307 0.25470 0.07750 1.17435 0.81405 0.72223 0.67391 0.85602 0.91368 0.84419 0.08712 0.25454 0.07271 1.17444 0.81408 0.73338 0.64690 0.92313 0.79779 0.89275 0.27391 0.07338 0.15604 1.17439 0.81385 0.75291 0.40130 0.90769 0.90797 0.76851 -0.10544 -0.19325 0.20511 1.17439 0.81388 0.75178 0.40329 0.89125 0.91878 0.77729 -0.09986 -0.20926 0.20605 1.17449 0.81412 0.75420 0.51986 0.77633 0.92535 0.86417 0.20125 0.05226 0.12733 1.17449 0.81412 0.75443 0.51969 0.78570 0.91332 0.86631 0.22289 0.02604 0.13079 1.17434 0.81398 0.74405 0.59648 0.91559 0.93141 0.78166 0.13322 0.25071 0.25810 1.17437 0.81406 0.74837 0.56413 0.91233 0.93874 0.76912 0.09226 0.20528 0.25387 1.17443 0.81407 0.75725 0.38473 0.89516 0.91218 0.76071 -0.14728 -0.22264 0.20623 1.17440 0.81408 0.75078 0.55192 0.91848 0.91388 0.77453 0.18397 0.08968 0.26157 1.17420 0.81432 0.72302 0.73297 0.87958 0.92765 0.92217 0.16876 0.24562 0.22930 0.51776 0.22816 0.51775 0.22717 0.51427 0.24820 0.51467 0.24804 0.51303 0.24573 0.51301 0.24591 0.51644 0.23868 0.51666 0.24369 0.51688 0.25735 0.50831 0.26392 0.50857 0.26497 0.51159 0.26610 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.419024 -0.412814 -0.485802 0.366958 0.372420 -0.209360 -0.207769 -0.599550 -0.472521 0.465175 -0.433296 -0.817583 0.254086 0.255086 0.237530 0.237294 0.241241 0.241073 0.244878 0.239654 0.225769 0.227776 0.226468 0.222312 0.00000 3.07640428e-02 1.01890536e-01 -2.47155867e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0782 0.2590 -0.0628 0.2777 -66.8378 -64.5216 -72.5036 -1.1597 -0.3045 -0.1331 1.1165 3.4328 -4.5492 -1.1597 -0.3045 -0.1331 -17.1824 -4.5071 3.8133 2.0400 -3.8040 4.5756 11.2602 2.2641 2.8540 0.5727 -1922.7199 -500.0691 -261.9099 9.8212 6.9950 15.8292 -2.5150 20.9286 -0.9779 -388.3207 -358.9027 -135.6876 -5.5829 8.1541 -0.8915 0 -463.7911155 8.128E-9 1.761E-5 0.8300786,2.5521733,-3.3822519,-0.8622204,-0.2264003,-0.0989237 C01 [X(C12H12)] 0.030764 0.1018905 -0.0247156 @ 0.000030333 0.000015362 0.000024760 0.000008183 0.000001957 0.000019121 -0.000013970 0.000006397 -0.000004859 0.000027783 -0.000040906 -0.000040417 0.000007036 0.000046920 0.000020899 -0.000042882 0.000006707 0.000012518 0.000028333 -0.000020822 -0.000035061 -0.000040452 0.000003595 0.000003101 -0.000040961 -0.000005333 0.000004554 0.000030422 0.000034132 0.000012254 0.000023802 -0.000028644 -0.000007502 -0.000007448 -0.000007522 -0.000003815 -0.000007834 0.000002787 -0.000001050 0.000003235 0.000004348 -0.000009786 -0.000000810 0.000010766 -0.000005448 0.000001709 0.000006048 -0.000006550 0.000000630 -0.000007566 0.000010363 0.000005359 0.000003854 -0.000002166 0.000000073 -0.000005751 0.000006196 0.000007751 0.000000406 -0.000008943 -0.000004670 -0.000002210 -0.000002733 0.000000058 -0.000014465 0.000004520 -0.000002907 -0.000006318 0.000007395 -0.000012774 -0.000003742 0.000002650 144.1284 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000138383 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000138383-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000026 0.016912 0.003428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729040e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.4780366636 144 336 144 42 42 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 24 24 24 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 0 144.1284 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291337 0.000000 1.576276 1.576148 0.000000 1.546275 2.379160 2.368382 0.000000 2.377840 1.545877 2.367156 1.425766 0.000000 1.552032 2.351931 2.373828 2.477392 2.842073 0.000000 2.352063 1.552084 2.373857 2.843046 2.477154 1.362962 0.000000 2.696152 3.722299 3.684248 1.397794 2.460142 3.609698 4.116862 0.000000 3.717904 2.703113 3.685734 2.451569 1.398534 4.115884 3.614622 2.859100 0.000000 3.945835 4.349524 4.661541 2.439499 2.834951 4.699492 4.906965 1.430285 2.481733 0.000000 4.316157 3.935799 4.639682 2.798597 2.425111 4.880009 4.684937 2.452010 1.425132 1.415726 0.000000 5.249142 5.866006 6.085300 3.833683 4.355177 6.021775 6.351508 2.557792 3.874261 1.520247 2.553944 0.000000 1.099346 3.350733 2.304532 2.260005 3.367108 2.265123 3.330271 2.997013 4.635631 4.390010 5.027058 5.496668 0.000000 3.350665 1.099226 2.304386 3.368082 2.259555 3.330304 2.265367 4.641773 3.008424 5.065204 4.390419 6.579460 4.372449 0.000000 2.245563 2.246061 1.103759 3.382833 3.381972 2.643880 2.644163 4.695400 4.698938 5.740109 5.719575 7.151793 2.719638 2.720736 0.000000 2.254067 2.253441 1.104712 2.636387 2.634918 3.391536 3.391371 3.734876 3.734811 4.592217 4.571115 5.943300 2.736875 2.735712 1.817729 0.000000 2.349151 3.424054 3.385357 3.261898 3.807704 1.092494 2.210171 4.144509 4.993985 5.275873 5.609062 6.454869 2.683459 4.364026 3.502200 4.384759 0.000000 3.424142 2.349554 3.385492 3.808717 3.262353 2.210014 1.092525 4.996419 4.152373 5.638858 5.268421 7.055061 4.363832 2.684295 3.502660 4.384647 2.708021 0.000000 3.017601 4.552081 4.233360 2.177938 3.459955 3.985871 4.774659 1.097449 3.956547 2.191871 3.446459 2.761261 2.921221 5.540268 5.137118 4.277482 4.307998 5.682422 0.000000 4.555800 3.035927 4.245574 3.455186 2.181478 4.783565 4.002493 3.955156 1.096140 3.468661 2.191160 4.744472 5.541602 2.947322 5.154004 4.285822 5.689435 4.328532 5.052589 0.000000 5.410524 4.863819 5.662298 3.895570 3.418152 5.919711 5.630550 3.443243 2.183043 2.170209 1.096998 2.747516 6.118770 5.168472 6.734666 5.535974 6.627222 6.106261 4.348723 2.512741 0.000000 5.499191 6.322385 6.551046 4.203271 4.871128 6.096299 6.553988 2.890776 4.517846 2.182639 3.279558 1.106855 5.670680 7.121718 7.568685 6.556524 6.347458 7.196942 2.839777 5.411641 3.503163 0.000000 5.482352 6.325911 6.292465 4.186724 4.871348 6.470222 6.913058 2.867710 4.534595 2.182653 3.300738 1.106660 5.553164 7.059539 7.337949 6.003079 6.915550 7.720296 2.795942 5.435190 3.536823 1.779220 0.000000 6.112010 6.409131 6.799746 4.619341 4.864001 6.818722 6.979218 3.479217 4.079737 2.180490 2.656067 1.103669 6.464109 6.991038 7.890721 6.614962 7.302275 7.597753 3.832980 4.755102 2.385126 1.784618 1.785313 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:12,11,7,6,9,8,3,10,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,8.3,11.3,12.3/rA:24CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s4;s5;s8;s9s10;s10;s1;s2;s3;s3;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2316219 0.6991296 0.6133950 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= 4656 NPrTT= 23724 LenC2= 4475 LenP2D= 15968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.67D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.601027181826 -463.671435968978 -0.070408787152 -463.788308988437 -0.116873019458 -463.786196202347 0.002112786090 -463.790754010191 -0.004557807844 -463.791012204469 -0.000258194278 -463.791021213037 -0.000009008568 -463.791022548193 -0.000001335156 -463.791123962301 -0.000101414108 -463.791124135166 -0.000000172865 -463.791124105114 0.000000030052 -463.791124193599 -0.000000088485 -463.791124203372 -0.000000009773 -463.791124203439 -0.000000000067 -463.791124203478 -0.000000000039 -463.791124203475 0.000000000003 -463.791124203 16 4.612964393546e+02 -2.376979796057e+03 8.014141958349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.71D-15 1.33D-09 XBig12= 2.52D+02 9.23D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.71D-15 1.33D-09 XBig12= 6.72D+01 1.81D+00. 72 vectors produced by pass 2 Test12= 5.71D-15 1.33D-09 XBig12= 3.25D-01 6.75D-02. 72 vectors produced by pass 3 Test12= 5.71D-15 1.33D-09 XBig12= 7.88D-05 9.01D-04. 44 vectors produced by pass 4 Test12= 5.71D-15 1.33D-09 XBig12= 1.74D-08 1.57D-05. 3 vectors produced by pass 5 Test12= 5.71D-15 1.33D-09 XBig12= 1.38D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 5.71D-15 1.33D-09 XBig12= 8.65D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.488 -1.600 121.629 -0.189 1.145 79.210 258.310 -7.700 266.426 1.673 5.199 126.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869S 2017-07-12T15:37:30.000+02:00 -9.91237 -9.91224 -9.90615 -9.90007 -9.89854 -9.89843 -9.89837 -9.89794 -9.89637 -9.89382 -9.89289 -9.88591 -0.81436 -0.75471 -0.68687 -0.67190 -0.64181 -0.62677 -0.59970 -0.54406 -0.50837 -0.50298 -0.46449 -0.45820 -0.43807 -0.40417 -0.38939 -0.37169 -0.36505 -0.35664 -0.34550 -0.34279 -0.32447 -0.32153 -0.30729 -0.29775 -0.28818 -0.28604 -0.27842 -0.21521 -0.21098 -0.18912 -0.03978 -0.02557 -0.00469 0.09106 0.09746 0.10019 0.11152 0.11824 0.12208 0.12887 0.13416 0.14184 0.15712 0.15881 0.16479 0.16980 0.17163 0.17729 0.18688 0.19962 0.21139 0.21492 0.22338 0.23983 0.25137 0.25970 0.26858 0.27625 0.27915 0.29268 0.29482 0.31129 0.32525 0.33258 0.33900 0.35347 0.36133 0.36549 0.37936 0.38456 0.39529 0.40127 0.41167 0.41545 0.42845 0.44468 0.44876 0.45777 0.47107 0.47881 0.48467 0.51037 0.53125 0.53454 0.55657 0.58330 0.58965 0.60078 0.61826 0.63960 0.65528 0.67041 0.71081 0.74210 0.78249 0.82147 0.84867 0.89188 0.93826 0.94891 0.97250 0.97454 0.99001 1.00239 1.02996 1.07011 1.07080 1.07341 1.10883 1.15536 1.17704 1.18505 1.20438 1.22082 1.24696 1.28385 1.32692 1.38920 1.40701 1.46660 22.31683 22.47294 22.55142 22.58531 22.60196 22.63761 22.64320 22.66796 22.68623 22.70636 22.73780 22.81321 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.419059 -0.412877 -0.485768 0.366923 0.372438 -0.209288 -0.207729 -0.599519 -0.472520 0.465160 -0.433308 -0.817583 0.254084 0.255097 0.237534 0.237292 0.241208 0.241051 0.244880 0.239658 0.225770 0.227778 0.226466 0.222314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.164975 -0.157781 -0.010942 0.366923 0.372438 0.031920 0.033322 -0.354640 -0.232862 0.465160 -0.207539 -0.141024 0.00000 -2.89520383e-02 -1.02038582e-01 -2.61867683e-02 1.53487761e+02 -1.60017180e+00 1.21629383e+02 -1.89383986e-01 1.14470534e+00 7.92104785e+01 -14.6213 -10.8248 -0.0008 -0.0007 -0.0006 9.7998 44.0485 99.5185 168.6348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9283 99.4826 168.6308 249.8430 262.6126 368.9502 385.8051 406.8971 463.3767 501.1519 532.6153 585.7739 597.8595 701.3358 709.9742 736.8334 756.3398 811.7898 824.8432 837.6007 876.2150 879.7233 899.2760 907.8042 919.0722 940.4156 949.7898 959.4645 991.7357 1014.3386 1048.4080 1056.1234 1074.8428 1117.7192 1122.2815 1141.0003 1174.8904 1199.4827 1222.7310 1223.8440 1229.6144 1255.3914 1289.4288 1298.4608 1381.3774 1397.2736 1427.7569 1463.1374 1469.8534 1471.7575 1478.7412 1575.7238 1603.7138 1625.9947 2971.9914 3014.6622 3048.1347 3081.5104 3092.3185 3093.3242 3098.0726 3114.6300 3116.7162 3140.3022 3165.5586 3198.7334 1.0419 3.5233 3.4941 3.3318 3.1516 3.3911 3.1394 2.7829 3.3154 2.8459 2.5260 3.9305 3.3080 3.0513 3.2999 2.8883 4.8818 2.9757 1.8755 2.1162 2.0689 2.2202 1.7841 1.5450 2.6658 3.0846 1.4368 1.8621 1.4484 1.4218 1.5481 2.1938 1.2244 1.3101 1.4942 1.4352 2.1951 1.5243 1.5712 1.7186 2.1617 1.4008 1.4033 1.5116 3.6287 1.2810 4.5674 2.1094 1.0467 1.1865 1.1867 5.8388 6.6806 7.4790 1.0372 1.0586 1.0976 1.0984 1.0888 1.1071 1.0932 1.0911 1.0880 1.0965 1.0872 1.1104 0.0012 0.0205 0.0585 0.1225 0.1281 0.2720 0.2753 0.2715 0.4194 0.4211 0.4222 0.7946 0.6966 0.8843 0.9800 0.9239 1.6454 1.1554 0.7518 0.8748 0.9358 1.0123 0.8501 0.7502 1.3267 1.6073 0.7637 1.0100 0.8393 0.8619 1.0026 1.4417 0.8334 0.9643 1.1088 1.1009 1.7853 1.2921 1.3840 1.5166 1.9257 1.3007 1.3747 1.5016 4.0797 1.4735 5.4856 2.6606 1.3324 1.5142 1.5289 8.5414 10.1232 11.6501 5.3978 5.6685 6.0082 6.1452 6.1346 6.2416 6.1822 6.2365 6.2271 6.3711 6.4187 6.6937 0.3868 2.0950 0.3217 1.0809 0.9503 0.4520 0.8581 3.2906 1.4165 5.7891 5.5530 2.1468 4.8090 21.7406 29.8648 27.3896 0.3019 8.7127 33.2630 16.8283 5.2213 3.3251 4.4455 1.0442 1.7576 1.4776 1.9045 0.4484 1.5893 8.9730 12.2572 0.7927 0.8678 0.6919 4.4463 1.3712 2.8384 4.5217 7.3210 0.4577 0.2496 0.1231 2.1880 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