Gaussian 09 GINC-KIMIK2032 CBGUSER 000138425 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 60.0535 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25941.inp" -scrdir="/scratch/" chk=000138425.chk nprocshared=4 mem=7GB #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 000138425 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 4 4 5 2 3 4 6 3 5 7 8 9 5 10 11 1.5144 1.5001 1.5298 1.0838 1.5001 1.5297 1.0838 1.0835 1.0832 1.3493 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 8 1 1 5 2 2 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 4 6 4 6 6 5 7 5 7 7 8 9 8 9 9 5 10 10 4 11 11 86.9004 117.9449 124.9538 118.1926 115.9399 86.913 117.9457 124.9663 118.1814 115.9406 118.1045 117.9282 118.1066 117.9377 114.0629 93.0942 133.8655 133.0404 93.0925 133.8638 133.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 4 4 6 6 2 2 3 3 6 6 5 5 7 7 1 1 3 3 7 7 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 7 5 7 8 9 8 9 5 10 5 10 5 10 8 9 8 9 4 11 4 11 4 11 2 11 2 11 0.006 117.8645 -117.8444 0.0141 -47.2195 169.0468 144.1938 0.4601 -0.0068 179.9774 -49.1178 130.8665 119.6989 -60.3168 47.2094 -169.0379 -144.1915 -0.4388 -0.0068 -179.9833 49.1073 -130.8692 -119.7203 60.3032 0.0067 179.9836 -179.9777 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 4.11D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01037 0.01210 0.01516 0.01818 0.02189 0.03167 0.03396 0.05164 0.07499 0.10406 0.11019 0.15034 0.15326 0.16074 0.19476 0.21823 0.23663 0.27262 0.29538 0.30735 0.35266 0.35274 0.35539 0.35553 0.35582 0.36371 0.53471 RFO step: Lambda=-8.98200264D-06. 1 2 3 0.00133642 0.00000458 0.00000000 0.00003040 0.00003013 0.00003013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.95274 2.93194 2.91175 2.06105 2.93195 2.91175 2.06105 2.07124 2.07701 2.59361 2.06517 2.06517 1.50909 2.21321 1.90095 2.13653 2.22752 1.50909 2.21320 1.90094 2.13652 2.22754 2.08046 2.02669 2.08045 2.02668 2.00684 1.63250 2.29776 2.33940 1.63250 2.29777 2.33940 -0.00001 2.37138 -2.37138 0.00001 -0.61058 -3.13056 2.34150 -0.17848 0.00001 2.98050 -0.98305 1.99744 2.36072 -0.94198 0.61058 3.13054 -2.34150 0.17846 0.00001 -2.98051 0.98307 -1.99746 -2.36070 0.94197 -0.00001 2.97411 -2.97410 0.00002 -0.00121 0.00000 -0.00009 0.00005 0.00000 -0.00009 0.00005 -0.00003 -0.00013 0.00066 -0.00006 -0.00006 0.00032 -0.00008 0.00045 -0.00024 -0.00027 0.00032 -0.00008 0.00045 -0.00024 -0.00027 0.00006 0.00008 0.00006 0.00008 0.00001 -0.00032 0.00028 0.00006 -0.00032 0.00028 0.00006 0.00000 -0.00012 0.00012 0.00000 0.00035 0.00011 0.00007 -0.00018 0.00000 0.00010 -0.00027 -0.00017 0.00002 0.00012 -0.00035 -0.00011 -0.00007 0.00018 0.00000 -0.00010 0.00027 0.00017 -0.00002 -0.00012 0.00000 0.00014 -0.00014 0.00000 -0.00282 0.00058 -0.00054 -0.00026 0.00058 -0.00054 -0.00026 -0.00007 -0.00043 -0.00057 -0.00010 -0.00010 0.00037 0.00437 -0.00080 -0.00176 0.00121 0.00038 0.00437 -0.00080 -0.00175 0.00121 -0.00129 0.00118 -0.00129 0.00118 0.00067 -0.00037 0.00037 -0.00022 -0.00038 0.00037 -0.00021 0.00000 0.00487 -0.00488 -0.00001 0.00300 0.00183 -0.00469 -0.00585 0.00000 -0.00138 -0.00116 -0.00254 0.00738 0.00600 -0.00300 -0.00183 0.00469 0.00585 0.00000 0.00139 0.00116 0.00255 -0.00737 -0.00599 0.00000 -0.00136 0.00135 -0.00001 -0.00512 0.00040 0.00013 0.00026 0.00040 0.00013 0.00025 -0.00011 -0.00013 0.00205 -0.00014 -0.00014 0.00124 -0.00062 0.00125 0.00011 -0.00150 0.00123 -0.00062 0.00128 0.00010 -0.00152 -0.00054 0.00043 -0.00054 0.00043 0.00095 -0.00124 0.00163 0.00039 -0.00123 0.00162 0.00038 0.00004 -0.00130 0.00134 0.00000 0.00256 0.00085 0.00164 -0.00008 -0.00004 0.00451 -0.00142 0.00313 -0.00068 0.00387 -0.00254 -0.00081 -0.00164 0.00009 -0.00004 -0.00453 0.00133 -0.00316 0.00062 -0.00387 0.00004 0.00490 -0.00488 -0.00002 -0.00795 0.00100 -0.00041 -0.00001 0.00099 -0.00040 -0.00001 -0.00018 -0.00056 0.00146 -0.00024 -0.00024 0.00161 0.00373 0.00041 -0.00169 -0.00042 0.00161 0.00373 0.00044 -0.00169 -0.00044 -0.00182 0.00158 -0.00182 0.00159 0.00162 -0.00161 0.00199 0.00017 -0.00161 0.00198 0.00016 0.00003 0.00362 -0.00358 0.00000 0.00553 0.00267 -0.00302 -0.00589 -0.00004 0.00313 -0.00258 0.00058 0.00673 0.00989 -0.00552 -0.00263 0.00302 0.00590 -0.00004 -0.00314 0.00250 -0.00060 -0.00678 -0.00988 0.00004 0.00353 -0.00352 -0.00003 2.94479 2.93293 2.91134 2.06104 2.93294 2.91134 2.06104 2.07106 2.07646 2.59507 2.06492 2.06492 1.51070 2.21694 1.90136 2.13484 2.22710 1.51070 2.21693 1.90138 2.13483 2.22710 2.07863 2.02827 2.07863 2.02827 2.00846 1.63089 2.29975 2.33956 1.63090 2.29975 2.33956 0.00002 2.37500 -2.37496 0.00001 -0.60505 -3.12789 2.33847 -0.18437 -0.00002 2.98363 -0.98563 1.99802 2.36745 -0.93209 0.60507 3.12791 -2.33848 0.18436 -0.00002 -2.98365 0.98557 -1.99806 -2.36748 0.93208 0.00002 2.97764 -2.97762 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001206 0.000252 0.003983 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279320e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 4 4 5 2 3 4 6 3 5 7 8 9 5 10 11 1.5625 1.5515 1.5408 1.0907 1.5515 1.5408 1.0907 1.0961 1.0991 1.3725 1.0928 1.0928 -DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 4 1 1 3 3 5 1 1 2 2 8 1 1 5 2 2 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 4 6 4 6 6 5 7 5 7 7 8 9 8 9 9 5 10 10 4 11 11 86.4644 126.8074 108.9164 122.4143 127.6276 86.4644 126.8069 108.9157 122.4138 127.6288 119.2013 116.1207 119.201 116.1203 114.9832 93.5356 131.652 134.0376 93.5355 131.6523 134.0377 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001 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 4 4 6 6 4 4 6 6 2 2 3 3 6 6 5 5 7 7 1 1 3 3 7 7 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 5 7 8 9 8 9 5 10 5 10 5 10 8 9 8 9 4 11 4 11 4 11 2 11 2 -0.0007 135.8701 -135.87 0.0007 -34.9837 -179.3677 134.1578 -10.2261 0.0008 170.7701 -56.3243 114.445 135.2594 -53.9713 34.9839 179.3667 -134.158 10.2249 0.0008 -170.7706 56.3256 -114.4458 -135.258 53.9707 -0.0008 170.4038 -170.4032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.514400 0.000000 1.500128 1.500134 0.000000 1.529836 2.093623 2.687081 0.000000 2.093764 1.529689 2.687110 1.349300 0.000000 1.083789 2.237475 2.227370 2.228346 2.894681 0.000000 2.237505 1.083814 2.227271 2.894720 2.228242 2.530200 0.000000 2.226127 2.226157 1.083474 3.031919 3.032027 3.109641 3.109583 0.000000 2.223956 2.224069 1.083241 3.627913 3.627947 2.519514 2.519503 1.817808 0.000000 2.413028 3.179696 3.640910 1.086074 2.236187 2.899244 3.945951 3.853137 4.569922 0.000000 3.179887 2.412920 3.640977 2.236259 1.086124 3.945931 2.899093 3.853333 4.569996 2.831900 0.000000 12.2451977 5.9878396 4.7217598 -0.84462 -0.68798 -0.55615 -0.53418 -0.46659 -0.45109 -0.42234 -0.38788 -0.31715 -0.29095 -0.27990 -0.26743 -0.18398 -0.03583 0.07510 0.07736 0.10992 0.11610 0.12244 0.15245 0.17598 0.19487 0.22499 0.23834 0.26073 0.26767 0.27395 0.28717 0.30847 0.32310 0.35741 0.36814 0.37004 0.40058 0.40514 0.43436 0.44727 0.48576 0.49435 0.53565 0.65468 0.71133 0.89053 0.91679 0.92574 0.99062 1.06741 1.13682 1.17882 1.18224 1.25752 1.32737 22.35395 22.50993 22.57602 22.62116 22.72857 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 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 -9.91455 -9.90508 -9.90452 -9.90265 -9.90254 -0.84462 -0.68798 -0.55615 -0.53418 -0.46659 -0.45109 -0.42234 -0.38788 -0.31715 -0.29095 -0.27990 -0.26743 -0.18398 -0.03583 0.07510 0.07736 0.10992 0.11610 0.12244 0.15245 0.17598 0.19487 0.22499 0.23834 0.26073 0.26767 0.27395 0.28717 0.30847 0.32310 0.35741 0.36814 0.37004 0.40058 0.40514 0.43436 0.44727 0.48576 0.49435 0.53565 0.65468 0.71133 0.89053 0.91679 0.92574 0.99062 1.06741 1.13682 1.17882 1.18224 1.25752 1.32737 22.35395 22.50993 22.57602 22.62116 22.72857 0.00331 0.00804 0.00906 0.42697 -0.42189 -0.07488 -0.01835 0.06910 0.04300 -0.01240 0.04922 0.00096 0.01934 -0.00455 -0.00465 -0.01972 0.00642 -0.00111 -0.00292 -0.05205 -0.00067 -0.06045 0.00973 0.02484 -0.01682 0.01552 -0.00590 -0.01263 -0.01381 0.00506 0.01738 0.00338 -0.01113 -0.00703 0.02522 0.01149 -0.00545 -0.00645 -0.00460 -0.03886 -0.00086 -0.03062 -0.06552 -0.02347 0.02509 0.01069 -0.03401 0.01092 -0.05892 0.06664 0.08860 -0.04317 -0.01075 -0.01022 -0.00461 -0.01114 -0.02804 -0.57587 -0.80158 0.99300 0.76049 -0.75160 0.00251 0.00589 0.00664 0.30871 -0.30489 -0.09373 -0.02315 0.08801 0.05495 -0.01543 0.06284 0.00147 0.02462 -0.00611 -0.00578 -0.02588 0.00788 -0.00150 -0.00376 -0.06722 -0.00136 -0.07713 0.01249 0.03294 -0.02113 0.02179 -0.00540 -0.01654 -0.01738 0.00581 0.02575 0.00599 -0.01651 -0.01095 0.03438 0.01657 -0.00862 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-0.11128 -0.00003 -0.05359 -0.00007 -0.00005 0.00974 0.07322 -0.00009 -0.00011 0.09930 -0.00007 -0.30518 0.00000 0.00016 0.39869 -0.10530 -0.00019 -0.98130 0.25650 0.00486 0.00010 -1.03328 0.00016 0.03159 0.01846 -0.00001 0.00631 0.00000 0.00433 0.00155 0.00000 0.00338 0.00002 -0.01860 0.00112 0.00001 0.03900 0.04852 -0.00003 0.11915 0.06664 0.11358 0.00005 -0.00005 -0.01350 -0.07777 -0.00001 0.17924 -0.00102 -0.00106 -0.32741 1.35126 0.00059 -0.87579 1.07335 0.00029 -0.96869 0.00000 -0.94941 0.91419 -0.00038 -0.43025 -0.51705 -0.00025 0.17860 0.00037 0.00322 -1.26404 -1.84696 0.00292 0.00076 -0.76217 0.00062 -2.24390 0.00001 -0.00025 -0.93849 -1.34043 -0.00003 1.47282 -0.72189 -1.08796 0.00016 3.27169 -0.00061 -0.17654 -0.15778 0.00005 -0.06311 0.00003 -0.00013 -0.00045 0.00016 -0.00026 0.00027 0.02374 -0.05873 -0.09362 0.07738 0.09662 0.16647 -0.11061 -0.07876 0.05505 -0.12491 -0.06358 0.06642 -0.05389 0.01213 0.03255 0.02373 0.04202 -0.00181 0.01888 0.05753 0.10395 -0.05068 0.05532 0.04161 0.02584 -0.06643 -0.02715 0.06401 -0.06365 -0.12816 0.09376 0.06033 -0.09933 -0.02130 -0.02027 0.10855 0.05503 0.05565 0.07446 -0.02325 -0.09121 0.08741 0.18226 -0.00124 -0.01060 -0.18431 -0.02657 -1.05258 0.05370 -0.46954 -0.16429 -1.02026 0.03118 -0.00696 -0.00954 -0.00367 0.01073 0.00036 0.00090 -0.00059 0.00061 -0.00036 -0.00110 -0.00830 -0.01346 0.02139 0.03401 0.06378 -0.06230 -0.05733 0.05938 -0.10792 -0.05677 0.08190 -0.06899 0.02769 0.28232 0.05846 0.13176 0.17550 0.23430 0.12600 1.10472 -0.38661 0.40629 0.09220 0.13264 -0.64234 -0.39134 1.21647 -0.46693 -0.59803 1.83104 1.02028 -1.87522 -0.41441 -1.15390 0.62238 0.99463 0.71789 1.25187 0.53568 0.71872 -2.12044 -0.24865 -0.21141 0.12335 0.72995 0.16571 2.68453 0.07307 1.38960 0.24019 3.01139 -0.06543 0.00897 0.00174 0.00822 -0.03017 -0.00013 -0.00045 -0.00016 -0.00026 -0.00027 0.02374 -0.05873 0.09358 0.07738 0.09669 -0.16637 -0.11074 -0.07876 0.05498 0.12495 0.06369 0.06622 -0.05391 -0.01214 0.03232 -0.02399 -0.04204 -0.00183 0.01880 -0.05771 0.10394 -0.05066 -0.05528 0.04158 -0.02582 -0.06642 -0.02715 -0.06407 -0.06366 -0.12816 -0.09362 0.06030 0.09946 0.02132 -0.02015 0.10847 -0.05529 -0.05578 0.07438 0.02316 -0.09122 -0.08745 -0.18239 -0.00094 -0.01080 0.18439 -0.02664 -1.05299 0.05409 0.46872 -0.16390 1.02015 0.03118 -0.00696 0.00953 -0.00366 -0.01074 0.00036 0.00090 0.00059 0.00061 0.00037 -0.00110 -0.00829 0.01345 0.02139 0.03405 -0.06374 -0.06238 -0.05734 0.05933 0.10802 0.05691 0.08174 -0.06901 -0.02772 0.28171 -0.06087 -0.13199 0.17546 0.23392 -0.12763 1.10512 -0.38630 -0.40588 0.09181 -0.13241 -0.64217 -0.39126 -1.21676 -0.46706 -0.59794 -1.82916 1.01956 1.87728 0.41884 -1.15128 0.62086 -0.99550 -0.72008 1.24952 -0.53763 0.71876 2.12058 0.24875 -0.21226 0.12445 -0.72992 0.16608 2.68565 0.07200 -1.38758 0.23867 -3.01099 -0.06543 0.00900 -0.00172 0.00821 0.03018 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.17419 0.81429 0.73540 0.52596 0.86246 0.86219 0.93508 0.03539 0.06977 0.21349 1.17419 0.81429 0.73540 0.52590 0.86248 0.86221 0.93509 0.03531 0.06975 0.21351 1.17428 0.81427 0.74794 0.59753 0.88120 0.84622 0.95214 0.10642 0.14426 0.22866 1.17450 0.81416 0.76325 0.49888 0.86601 0.93308 0.76757 0.12288 0.07717 0.23166 1.17450 0.81416 0.76325 0.49885 0.86605 0.93309 0.76756 0.12285 0.07717 0.23164 0.51628 0.24782 0.51627 0.24785 0.51771 0.24571 0.51460 0.23421 0.51641 0.23958 0.51639 0.23962 0.3247 0.0002 0.5276 0.6195 -27.3169 -30.8066 -30.3332 -0.0003 1.2407 0.0001 2.1686 -1.3210 -0.8476 -0.0003 1.2407 0.0001 -0.3665 0.0004 0.2790 -6.4174 0.0007 -1.3071 2.5450 -0.0008 1.2746 -0.0004 -228.5035 -127.4930 -62.7689 -0.0031 5.2669 -0.0009 0.0008 -3.3388 -0.0013 -58.1253 -53.8571 -30.3243 0.0009 2.9288 -0.0007 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.562523 0.000000 1.551514 1.551522 0.000000 1.540830 2.125721 2.516223 0.000000 2.125722 1.540831 2.516219 1.372481 0.000000 1.090661 2.381819 2.326129 2.369748 3.090946 0.000000 2.381814 1.090661 2.326131 3.090943 2.369760 2.869405 0.000000 2.295181 2.295184 1.096055 2.727830 2.727818 3.181847 3.181847 0.000000 2.262030 2.262033 1.099109 3.521524 3.521519 2.626381 2.626374 1.851210 0.000000 2.409705 3.213286 3.389167 1.092839 2.272280 3.030797 4.181335 3.386567 4.383728 0.000000 3.213288 2.409709 3.389169 2.272281 1.092839 4.181338 3.030816 3.386560 4.383727 2.891814 0.000000 10.4399999 6.3269837 5.0488955 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 4.56D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -193.619250946901 -193.649083710326 -0.029832763425 -193.706010865442 -0.056927155116 -193.706254070997 -0.000243205555 -193.706707639452 -0.000453568455 -193.706709277937 -0.000001638485 -193.706757555129 -0.000048277191 -193.706757525740 0.000000029389 -193.706757603603 -0.000000077864 -193.706757607772 -0.000000004168 -193.706757612947 -0.000000005176 -193.706757612989 -0.000000000041 -193.706757612990 -0.000000000001 -193.706757613 13 1.930624803163e+02 -7.672961063398e+02 2.214950882102e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27730955e-01 8.17528494e-05 2.07575919e-01 1 2 3 4 5 6 7 8 9 10 11 6 6 6 6 6 1 1 1 1 1 1 -0.007255202 -0.044257720 0.041047342 -0.007169511 0.044305083 0.041117283 -0.004751316 -0.000020370 -0.052193228 0.000215454 -0.017478179 -0.016165066 0.000176328 0.017473422 -0.016203021 0.005310882 -0.007075631 0.005480501 0.005304885 0.007069329 0.005470991 0.004928302 0.000001103 -0.010499124 0.004043315 0.000012214 0.007061969 -0.000412269 -0.005700596 -0.002561677 -0.000390868 0.005671344 -0.002555971 0.052193228 0.018891922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -193.732219835672 -193.732392589997 -0.000172754325 -193.732390521444 0.000002068553 -193.732398598621 -0.000008077177 -193.732398794959 -0.000000196338 -193.732457993102 -0.000059198143 -193.732458025068 -0.000000031966 -193.732458024736 0.000000000332 -193.732458026359 -0.000000001623 -193.732458026397 -0.000000000038 -193.732458026403 -0.000000000006 -193.732458026405 -0.000000000003 -193.732458026 12 1.927146946183e+02 -7.641328159482e+02 2.201845679428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -9.911200 -9.911123 -9.909958 -9.904385 -9.903938 -0.825356 -0.659794 -0.558489 -0.527526 -0.460616 -0.454781 -0.402903 -0.383850 -0.316082 -0.297538 -0.269191 -0.267487 -0.187571 -0.037860 0.082071 0.082490 0.099981 0.103733 0.134841 0.140491 0.170954 0.188231 0.217798 0.233620 0.254145 0.260155 0.285071 0.292141 0.305439 0.319908 0.336182 0.343132 0.366495 0.378497 0.393089 0.422140 0.444756 0.445089 0.481904 0.525834 0.675273 0.708144 0.888114 0.915195 0.957055 0.963908 1.088226 1.121215 1.170043 1.179634 1.240305 1.321438 22.392048 22.521672 22.551708 22.600260 22.704405 15.958830 15.957660 15.957609 15.956839 15.958018 1.416510 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0.03980 0.03938 -0.04416 0.07835 0.01886 0.13202 0.11595 0.01007 -0.11361 -0.00200 -0.01305 0.07912 0.04238 0.07301 0.03418 -0.07042 -0.12973 -0.15710 0.00932 -0.19160 -0.07030 0.18981 -1.00028 -0.18672 -0.51503 0.21468 0.99495 0.03214 -0.00299 0.00906 -0.00458 -0.00984 0.00102 -0.00042 0.00074 0.00099 0.00072 -0.00618 -0.01543 -0.00808 0.01726 0.05184 -0.06737 0.04624 -0.05592 0.06569 -0.10963 0.06137 0.07238 -0.06073 0.04172 0.21817 0.00029 0.14856 0.05616 0.18903 0.65855 -0.91344 0.01632 -0.07778 0.04359 -0.61143 0.57659 0.81798 -0.73535 0.80594 -0.18769 2.43597 0.78671 -0.14828 -0.39018 0.02974 -1.10751 0.87826 1.19714 1.39610 -0.20842 2.10207 0.13756 0.10255 -0.25974 0.66631 0.06573 -0.35321 2.42066 0.43941 1.64354 -0.66085 -2.92317 -0.07830 -0.02240 -0.00329 0.00364 0.03697 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.17433 0.81426 0.73907 0.55542 0.84938 0.84891 0.91096 0.07281 0.11319 0.18406 1.17433 0.81426 0.73907 0.55543 0.84937 0.84892 0.91096 0.07280 0.11320 0.18406 1.17440 0.81423 0.74708 0.60612 0.89244 0.82723 0.90891 0.13645 0.15859 0.21390 1.17453 0.81417 0.76283 0.49445 0.84336 0.92122 0.78558 0.13066 0.08219 0.22305 1.17453 0.81417 0.76283 0.49445 0.84336 0.92121 0.78558 0.13067 0.08218 0.22305 0.51183 0.23539 0.51183 0.23539 0.51138 0.25423 0.51260 0.24783 0.51326 0.24241 0.51326 0.24240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C H H H H H H -0.262379 -0.262379 -0.479373 -0.232031 -0.232034 0.252781 0.252781 0.234391 0.239570 0.244336 0.244337 0.00000 2.22859158e-01 1.01281320e-05 -9.07991243e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5665 0.0000 -0.0231 0.5669 -29.0908 -29.5481 -30.0921 0.0001 2.1381 0.0001 0.4862 0.0289 -0.5151 0.0001 2.1381 0.0001 1.8746 -0.0018 -6.4450 -4.4349 0.0001 -4.6089 2.3717 -0.0003 -0.6126 0.0000 -215.8227 -130.4303 -78.6731 -0.0022 2.2791 -0.0017 0.0012 -5.7342 0.0000 -55.7665 -51.1406 -31.1865 -0.0003 4.4195 -0.0011 0 -193.732458 7.059E-9 7.082E-4 0.3614945,0.0214961,-0.3829905,0.0000434,1.5896084,0.0000619 C01 [X(C5H6)] 0.2228592 0.0000101 -0.0090799 @ -0.000285248 0.002365232 0.000004610 -0.000281330 -0.002367241 0.000001077 0.000884593 0.000001890 0.000013393 0.000150848 -0.001441275 -0.000095388 0.000149071 0.001441350 -0.000090860 -0.000023460 -0.000134701 -0.000030736 -0.000024440 0.000135447 -0.000031111 -0.000228851 -0.000000219 0.000052704 -0.000115703 -0.000000401 -0.000069244 -0.000113056 0.000108465 0.000122823 -0.000112426 -0.000108546 0.000122731 60.0535 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138425 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17219.inp" -scrdir="/scratch/" chk=000138425-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 000138425 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.002364 0.000710 0.005825 0.002516 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.976978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 157.5010963189 62 144 62 18 18 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 1.562523 0.000000 1.551514 1.551522 0.000000 1.540830 2.125721 2.516223 0.000000 2.125722 1.540831 2.516218 1.372481 0.000000 1.090661 2.381820 2.326129 2.369748 3.090946 0.000000 2.381814 1.090660 2.326130 3.090943 2.369760 2.869405 0.000000 2.295181 2.295184 1.096055 2.727829 2.727818 3.181847 3.181847 0.000000 2.262030 2.262034 1.099109 3.521524 3.521519 2.626381 2.626374 1.851211 0.000000 2.409706 3.213287 3.389168 1.092839 2.272280 3.030798 4.181335 3.386567 4.383728 0.000000 3.213289 2.409710 3.389169 2.272281 1.092840 4.181338 3.030816 3.386560 4.383727 2.891814 0.000000 C5H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3/rA:11CCCC3C3HHHHHH/rB:s1;s1s2;s1;s2s4;s1;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;; 10.4399998 6.3269841 5.0488959 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= 903 NPrTT= 4588 LenC2= 902 LenP2D= 3746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 4.56D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -193.651964488769 -193.679459506094 -0.027495017325 -193.731978408355 -0.052518902261 -193.732059617977 -0.000081209622 -193.732359142227 -0.000299524250 -193.732361141073 -0.000001998845 -193.732361294539 -0.000000153466 -193.732454713370 -0.000093418831 -193.732454759075 -0.000000045706 -193.732454757658 0.000000001417 -193.732454759903 -0.000000002245 -193.732454760242 -0.000000000339 -193.732454760256 -0.000000000014 -193.732454760256 -0.000000000001 -193.732454760 14 1.927146928028e+02 -7.641327981380e+02 2.201845542561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 402653184 MDV= 400714152 LenX= 400714152 LenY= 400709867 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402653008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2794255. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.20D-15 2.78D-09 XBig12= 9.22D+01 5.00D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.20D-15 2.78D-09 XBig12= 3.13D+01 1.63D+00. 33 vectors produced by pass 2 Test12= 2.20D-15 2.78D-09 XBig12= 2.10D-01 8.79D-02. 33 vectors produced by pass 3 Test12= 2.20D-15 2.78D-09 XBig12= 5.58D-05 1.79D-03. 16 vectors produced by pass 4 Test12= 2.20D-15 2.78D-09 XBig12= 2.52D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 2.20D-15 2.78D-09 XBig12= 2.96D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 151 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.561 0.000 50.935 -0.843 0.000 36.411 82.297 0.000 107.969 -0.364 0.000 57.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT93.900S 2017-07-12T15:13:11.000+02:00 -9.91120 -9.91113 -9.90996 -9.90438 -9.90393 -0.82536 -0.65979 -0.55849 -0.52753 -0.46062 -0.45478 -0.40290 -0.38385 -0.31608 -0.29754 -0.26919 -0.26748 -0.18757 -0.03786 0.08207 0.08248 0.09997 0.10377 0.13485 0.14049 0.17096 0.18822 0.21780 0.23362 0.25414 0.26016 0.28508 0.29214 0.30546 0.31994 0.33620 0.34316 0.36649 0.37848 0.39310 0.42212 0.44477 0.44519 0.48189 0.52585 0.67528 0.70814 0.88811 0.91519 0.95706 0.96391 1.08822 1.12122 1.17005 1.17963 1.24034 1.32144 22.39205 22.52167 22.55171 22.60026 22.70440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C H H H H H H -0.262315 -0.262316 -0.479492 -0.232018 -0.232021 0.252763 0.252764 0.234417 0.239592 0.244313 0.244314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C C C C C -0.009552 -0.009552 -0.005483 0.012295 0.012292 0.00000 2.21169817e-01 2.70501041e-07 2.91593195e-02 5.25612654e+01 -3.94909169e-05 5.09351690e+01 -8.42706624e-01 -6.61908590e-05 3.64111954e+01 -0.0009 -0.0006 -0.0003 13.7342 14.9218 22.4290 413.9105 438.9131 728.2387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 413.9105 438.9033 728.2387 766.3375 780.2605 815.7521 836.5852 864.1803 918.9141 941.6057 1003.5249 1011.7022 1013.0326 1078.9327 1079.8559 1165.7738 1182.5802 1245.6976 1265.2016 1439.3454 1537.4731 3061.7084 3151.2634 3172.2549 3180.6818 3187.7729 3203.7100 2.0502 2.3816 1.2489 1.8589 1.8694 3.3407 1.8232 2.3590 1.7505 1.5695 1.5319 1.1624 1.3041 1.2785 1.4389 2.3563 1.3111 2.7953 1.7801 1.1640 5.5209 1.0562 1.0848 1.1145 1.0913 1.1063 1.1117 0.2069 0.2703 0.3902 0.6432 0.6706 1.3098 0.7518 1.0380 0.8709 0.8199 0.9090 0.7010 0.7885 0.8769 0.9886 1.8867 1.0803 2.5557 1.6789 1.4208 7.6891 5.8332 6.3472 6.6077 6.5050 6.6238 6.7228 11.2215 0.8722 106.1103 41.5961 0.0168 0.1033 4.5565 8.5181 2.1522 12.8320 3.5451 9.9326 1.7113 9.9110 5.3913 3.6790 0.0031 2.8280 26.2306 4.7568 8.3864 36.4783 6.0240 4.8607 12.9830 52.7369 4.1064 6 6 6 6 6 1 1 1 1 1 1 0.00 0.02 0.14 0.00 -0.02 0.14 0.17 0.00 -0.07 -0.09 0.00 -0.06 -0.09 0.00 -0.06 -0.08 -0.07 0.02 -0.08 0.07 0.02 0.58 0.00 0.02 0.08 0.00 -0.46 -0.23 0.01 -0.34 -0.23 -0.01 -0.34 0.02 -0.08 -0.05 -0.02 -0.08 0.05 0.00 0.16 0.00 0.09 -0.01 0.18 -0.09 -0.01 -0.18 -0.15 -0.17 -0.21 0.15 -0.17 0.21 0.00 0.31 0.00 0.00 0.06 0.00 0.27 0.00 0.47 -0.27 0.00 -0.47 0.01 -0.03 -0.04 0.01 0.03 -0.04 0.01 0.00 0.00 0.02 0.00 0.09 0.02 0.00 0.09 -0.11 -0.08 -0.12 -0.11 0.08 -0.12 -0.24 0.00 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2.981 38.482 0.889 2.981 24.381 57.313 10.326 3.850 1 0.778 1.440 0.913 2 0.799 1.385 0.830 0.679040e-29 -29.168105 -67.162043 0.161335e+13 12.207730 28.109336 0.677234e-41 -41.169261 -94.795727 1 0.426187e+00 -0.370400 -0.852877 2 0.394214e+00 -0.404268 -0.930861 0.160906e+01 0.206573 0.475652 1 0.115699e+01 0.063329 0.145821 2 0.113671e+01 0.055651 0.128142 0.100000e+01 0.000000 0.000000 0.210977e+08 7.324234 16.864673 0.475250e+05 4.676922 10.769011 000138425 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5622 0.0000 0.0741 0.5670 -28.7460 -29.5481 -30.4594 0.0000 -1.9742 0.0000 0.8385 0.0364 -0.8749 0.0000 -1.9742 0.0000 3.1823 0.0001 0.5615 -3.6083 -0.0001 2.3281 3.1693 -0.0001 -1.9128 0.0000 -214.2218 -130.4302 -76.7508 0.0000 -7.8447 0.0001 -0.0001 -0.7942 0.0001 -54.5300 -52.1584 -32.3096 0.0000 -6.8324 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -193.7324548 8.746E-9 7.102E-4 0.0899539 0.0941666 C01 [X(C5H6)] 0.2229031 0.0000099 -0.0089757 -0.1112579 -0.0185326 -0.0135598 -0.0475647 -0.2242124 -0.0686805 -0.0322009 -0.0556058 0.054457 -0.1112626 0.0185388 -0.013563 0.0475725 -0.2242123 0.0686819 -0.032208 0.05561 0.0544481 0.0294162 0.0000039 0.0715628 0.0000031 0.0104462 0.0000054 0.0377027 -0.0000003 0.0437212 0.101936 0.0293291 0.1658427 -0.1510032 0.0119863 0.1138426 0.2285683 0.1868394 -0.1948361 0.1019325 -0.0293169 0.1658513 0.151018 0.0119872 -0.1138312 0.2285808 -0.186813 -0.1948264 0.0412669 0.0165581 -0.0613312 0.0083637 0.0452129 0.1101702 -0.0620204 0.1350634 0.013311 0.041269 -0.0165598 -0.0613223 -0.0083618 0.0452088 -0.1101744 -0.0620091 -0.1350705 0.0133201 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