Gaussian 09 GINC-KIMIK2020 CBGUSER 000136935 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25954.inp" -scrdir="/scratch/" chk=000136935.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 000136935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 22 4 5 7 13 4 6 8 14 15 6 16 17 18 19 8 9 10 11 20 12 21 12 23 24 1.4149 0.9699 1.5428 1.5447 1.512 1.0906 1.5423 1.5449 1.5121 1.0905 1.0964 1.5624 1.0954 1.0959 1.0959 1.0954 1.4062 1.3779 1.3778 1.3975 1.0835 1.3975 1.0835 1.4099 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 16 3 3 3 5 5 18 2 2 8 3 3 7 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 7 13 7 13 13 6 8 14 8 14 14 2 3 15 3 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 7 10 10 11 20 20 12 21 21 12 23 23 11 24 24 110.9641 99.9586 99.478 116.2232 106.9059 117.4246 114.4648 99.9748 99.4862 116.2227 106.8781 117.4333 114.4604 113.5995 114.2937 108.0194 95.1973 112.6548 112.8188 103.3991 112.853 110.9156 111.3851 109.747 108.4756 103.3895 110.9137 112.8521 109.7415 111.3939 108.4838 106.7558 131.5759 121.6479 106.7629 131.5812 121.6361 117.2975 121.6712 121.0312 117.3025 121.6709 121.0265 121.0531 119.6059 119.3403 121.0602 119.6083 119.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 22 22 22 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 6 6 14 14 2 2 2 16 16 16 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 7 7 20 20 8 8 21 21 9 9 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 15 1 3 15 1 3 15 1 3 15 6 16 17 6 16 17 6 16 17 8 9 8 9 8 9 1 2 15 1 2 15 1 2 15 5 18 19 5 18 19 5 18 19 7 10 7 10 7 10 3 18 19 3 18 19 3 18 19 3 10 3 10 11 20 11 20 12 21 12 21 12 23 12 23 11 24 11 24 10 24 10 24 -63.4249 44.3728 170.8338 176.616 57.2389 -60.1445 67.4292 -51.9478 -169.3313 -55.9562 -175.3333 67.2833 -35.6655 -156.1406 81.9065 67.5199 -52.9552 -174.908 -162.2879 77.237 -44.7159 33.6818 -147.9854 -69.8503 108.4824 158.3019 -23.3654 -176.0487 -57.2256 60.0248 -66.8851 51.938 169.1884 56.5004 175.3235 -67.4261 35.6399 -81.9194 156.1191 -67.5532 174.8876 52.9261 162.2796 44.7203 -77.2411 -33.6722 147.9715 69.8734 -108.4829 -158.2949 23.3488 0.025 118.4021 -121.4419 121.4941 -120.1288 0.0272 -118.3621 0.015 120.171 -0.0143 178.5416 -178.5493 0.0067 -178.5563 1.3371 -0.4317 179.4616 178.5715 -1.3183 0.4201 -179.4697 0.4278 -179.8563 -179.4663 0.2496 -0.4187 179.8546 179.4718 -0.2549 -0.0041 179.7233 -179.7208 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4524 LenP2D= 16413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00583 0.01332 0.01502 0.01691 0.01838 0.02022 0.02072 0.02075 0.02259 0.02262 0.02274 0.02294 0.03190 0.03942 0.04078 0.04336 0.04367 0.05104 0.05273 0.05524 0.05795 0.06742 0.06792 0.06936 0.07682 0.09263 0.09576 0.10641 0.11659 0.13466 0.15267 0.15999 0.16000 0.16001 0.16074 0.18155 0.21997 0.22714 0.23713 0.23925 0.24573 0.25956 0.26486 0.28249 0.28660 0.30901 0.34127 0.34145 0.34196 0.34218 0.34540 0.34746 0.35047 0.35149 0.35222 0.35575 0.36295 0.37664 0.42016 0.42942 0.43351 0.46123 0.48287 0.49817 0.52713 RFO step: Lambda=-1.38520306D-07. 1 2 0.00031003 0.00000036 0.00000051 0.00000037 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 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.74607 1.87683 2.97210 2.97206 2.88500 2.07873 2.97159 2.97141 2.88532 2.07873 2.08410 2.98207 2.08351 2.08817 2.08811 2.08358 2.70109 2.65473 2.65478 2.68503 2.07120 2.68510 2.07121 2.67456 2.07118 2.07118 1.89324 1.73968 1.75070 2.02937 1.86581 2.00571 2.03354 1.74000 1.75063 2.02959 1.86577 2.00529 2.03360 2.02823 2.02814 1.82698 1.64620 1.96929 1.96978 1.80417 1.94717 1.92386 1.96475 1.93956 1.88441 1.80475 1.92425 1.94654 1.93964 1.96456 1.88420 1.86229 2.31187 2.10808 1.86188 2.31235 2.10800 2.06802 2.11416 2.10097 2.06798 2.11430 2.10086 2.10703 2.09011 2.08604 2.10711 2.09005 2.08602 -0.96171 0.95159 3.13682 -3.13988 1.01302 -1.02961 1.23536 -0.89493 -2.93756 -0.97369 -3.10398 1.13658 -0.63526 -2.75077 1.43899 1.17948 -0.93603 -3.02946 -2.81789 1.34978 -0.74364 0.58634 -2.60325 -1.22046 1.87313 2.79259 -0.39700 3.14028 -1.01254 1.02968 -1.23494 0.89543 2.93764 0.97427 3.10463 -1.13634 0.63410 -1.44076 2.74942 -1.18066 3.02766 0.93466 2.81700 0.74214 -1.35087 -0.58777 2.60203 1.21933 -1.87405 -2.79429 0.39551 0.00080 2.06498 -2.10230 2.10439 -2.11461 0.00129 -2.06255 0.00163 2.11753 0.00081 3.10103 -3.09957 0.00065 -3.10121 0.04967 -0.01313 3.13774 3.10033 -0.05058 0.01250 -3.13842 0.01248 -3.12450 -3.13833 0.00788 -0.01314 3.12421 3.13771 -0.00813 0.00067 -3.13669 3.13765 0.00029 -0.00011 -0.00001 0.00000 -0.00009 0.00009 0.00001 0.00003 -0.00010 0.00006 0.00001 0.00002 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -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 -0.00023 -0.00026 -0.00014 -0.00003 0.00025 0.00001 -0.00001 -0.00007 0.00019 0.00000 -0.00002 0.00013 -0.00002 0.00003 0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00006 0.00001 0.00005 0.00001 0.00007 0.00001 0.00001 0.00033 0.00009 -0.00008 0.00007 -0.00010 0.00024 -0.00022 0.00004 -0.00006 -0.00005 -0.00005 0.00033 -0.00022 0.00001 -0.00007 -0.00003 0.00010 0.00004 -0.00003 0.00001 0.00000 0.00017 -0.00002 -0.00013 -0.00002 -0.00001 0.00011 0.00010 -0.00015 -0.00001 -0.00002 -0.00002 -0.00007 0.00008 0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00012 -0.00011 0.00002 0.00010 -0.00013 0.00103 0.00112 0.00100 -0.00020 -0.00018 -0.00020 -0.00010 -0.00008 -0.00010 0.00020 0.00022 0.00020 0.00021 0.00023 0.00014 0.00013 0.00015 0.00007 -0.00006 -0.00005 -0.00013 0.00010 0.00011 0.00006 0.00006 0.00000 0.00001 0.00004 0.00008 0.00016 -0.00002 0.00002 0.00010 -0.00037 -0.00033 -0.00025 0.00001 0.00015 0.00004 0.00008 0.00021 0.00010 0.00015 0.00028 0.00018 0.00012 -0.00002 0.00013 -0.00001 0.00036 0.00022 -0.00016 -0.00011 -0.00026 -0.00016 -0.00011 -0.00026 -0.00030 -0.00025 -0.00040 -0.00012 0.00000 -0.00012 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00016 0.00011 0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00007 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00014 0.00013 0.00000 -0.00033 0.00015 0.00002 0.00013 -0.00034 0.00006 0.00002 0.00007 0.00024 0.00004 -0.00002 -0.00002 0.00005 -0.00011 0.00000 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00004 0.00001 0.00001 -0.00013 0.00010 0.00010 -0.00001 -0.00011 -0.00002 -0.00004 0.00011 -0.00004 -0.00009 0.00003 0.00004 -0.00004 0.00018 0.00015 0.00014 -0.00011 -0.00013 -0.00027 -0.00007 -0.00007 0.00007 -0.00004 0.00006 0.00005 0.00000 -0.00006 0.00012 -0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00114 0.00123 0.00108 0.00020 0.00002 0.00042 0.00027 0.00009 0.00049 0.00024 0.00006 0.00047 -0.00017 -0.00004 -0.00011 -0.00005 0.00008 0.00001 -0.00022 -0.00009 -0.00016 -0.00029 -0.00002 -0.00040 -0.00014 -0.00024 0.00003 -0.00010 0.00010 -0.00018 -0.00005 0.00015 -0.00013 -0.00019 0.00002 -0.00027 -0.00014 -0.00002 -0.00008 -0.00014 -0.00003 -0.00009 -0.00015 -0.00004 -0.00009 -0.00039 -0.00013 -0.00028 -0.00001 -0.00022 0.00004 0.00016 0.00006 0.00003 0.00002 -0.00009 -0.00012 0.00009 -0.00002 -0.00004 0.00044 0.00022 0.00022 -0.00001 -0.00030 -0.00027 0.00000 0.00003 -0.00031 -0.00003 -0.00002 0.00026 0.00005 -0.00006 0.00002 -0.00009 0.00006 0.00017 -0.00022 -0.00011 -0.00008 -0.00019 0.00003 -0.00008 -0.00037 -0.00014 -0.00014 -0.00036 0.00040 0.00003 0.00012 -0.00041 0.00025 0.00002 0.00005 0.00037 0.00002 0.00002 0.00002 0.00002 -0.00016 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00021 0.00020 0.00002 0.00006 -0.00021 0.00022 -0.00026 0.00015 -0.00010 -0.00015 -0.00002 0.00038 -0.00026 0.00019 0.00008 0.00011 -0.00001 -0.00009 -0.00031 -0.00006 -0.00007 0.00024 -0.00006 -0.00007 0.00003 -0.00002 0.00004 0.00022 -0.00022 -0.00001 -0.00001 -0.00003 -0.00009 0.00013 0.00001 -0.00003 0.00001 -0.00013 0.00008 0.00005 -0.00009 0.00009 0.00000 0.00001 0.00012 -0.00013 0.00006 0.00008 -0.00014 0.00218 0.00235 0.00209 0.00000 -0.00016 0.00022 0.00017 0.00000 0.00039 0.00044 0.00028 0.00066 0.00004 0.00019 0.00004 0.00008 0.00023 0.00008 -0.00029 -0.00014 -0.00029 -0.00018 0.00009 -0.00035 -0.00007 -0.00024 0.00003 -0.00007 0.00018 -0.00002 -0.00008 0.00017 -0.00003 -0.00056 -0.00031 -0.00052 -0.00012 0.00012 -0.00004 -0.00006 0.00018 0.00002 0.00000 0.00025 0.00009 -0.00027 -0.00015 -0.00015 -0.00003 0.00014 0.00026 0.00001 -0.00006 -0.00023 -0.00014 -0.00021 -0.00038 -0.00021 -0.00027 -0.00045 0.00032 0.00021 0.00009 -0.00001 -0.00030 -0.00029 0.00000 0.00001 -0.00015 0.00008 -0.00001 0.00022 0.00004 -0.00001 0.00003 -0.00003 0.00006 0.00013 -0.00018 -0.00010 -0.00007 -0.00015 -0.00002 -0.00009 2.74571 1.87669 2.97196 2.97169 2.88540 2.07876 2.97171 2.97100 2.88556 2.07875 2.08415 2.98243 2.08352 2.08819 2.08813 2.08360 2.70093 2.65475 2.65481 2.68503 2.07120 2.68509 2.07122 2.67459 2.07119 2.07120 1.89344 1.73988 1.75072 2.02943 1.86560 2.00593 2.03328 1.74015 1.75053 2.02945 1.86575 2.00567 2.03334 2.02842 2.02822 1.82709 1.64619 1.96919 1.96947 1.80411 1.94710 1.92410 1.96469 1.93948 1.88444 1.80473 1.92429 1.94676 1.93943 1.96455 1.88419 1.86226 2.31178 2.10821 1.86189 2.31232 2.10802 2.06790 2.11423 2.10102 2.06789 2.11439 2.10086 2.10704 2.09022 2.08591 2.10717 2.09013 2.08588 -0.95953 0.95394 3.13891 -3.13988 1.01285 -1.02939 1.23552 -0.89493 -2.93717 -0.97325 -3.10370 1.13724 -0.63522 -2.75059 1.43902 1.17956 -0.93581 -3.02938 -2.81818 1.34964 -0.74393 0.58616 -2.60315 -1.22081 1.87306 2.79235 -0.39697 3.14022 -1.01236 1.02965 -1.23501 0.89560 2.93761 0.97371 3.10432 -1.13686 0.63398 -1.44064 2.74938 -1.18073 3.02784 0.93467 2.81700 0.74238 -1.35078 -0.58805 2.60188 1.21918 -1.87408 -2.79415 0.39577 0.00080 2.06492 -2.10254 2.10425 -2.11482 0.00090 -2.06276 0.00136 2.11708 0.00113 3.10124 -3.09947 0.00064 -3.10151 0.04938 -0.01313 3.13775 3.10018 -0.05050 0.01248 -3.13820 0.01252 -3.12451 -3.13830 0.00786 -0.01308 3.12434 3.13753 -0.00823 0.00059 -3.13684 3.13764 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.003156 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 22 4 5 7 13 4 6 8 14 15 6 16 17 18 19 8 9 10 11 20 12 21 12 23 24 1.4532 0.9932 1.5728 1.5727 1.5267 1.1 1.5725 1.5724 1.5268 1.1 1.1029 1.578 1.1025 1.105 1.105 1.1026 1.4294 1.4048 1.4049 1.4209 1.096 1.4209 1.096 1.4153 1.096 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 16 3 3 3 5 5 18 2 2 8 3 3 7 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 7 13 7 13 13 6 8 14 8 14 14 2 3 15 3 15 15 6 16 17 16 17 17 5 18 19 18 19 19 8 9 9 7 10 10 11 20 20 12 21 21 12 23 23 11 24 24 108.4745 99.6765 100.3079 116.2742 106.9031 114.9187 116.5133 99.6944 100.3038 116.2872 106.9007 114.8947 116.5167 116.2092 116.2038 104.6781 94.3201 112.8318 112.8603 103.3714 111.5647 110.2289 112.5718 111.1284 107.9686 103.4047 110.2513 111.5287 111.1334 112.5612 107.9565 106.7013 132.4603 120.7841 106.6778 132.4877 120.7798 118.4889 121.1322 120.3767 118.4866 121.1405 120.3707 120.7239 119.7542 119.5214 120.7285 119.7509 119.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 22 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 6 6 14 14 2 2 2 16 16 16 17 17 17 2 2 9 9 2 2 8 8 3 3 7 7 7 7 20 20 8 8 21 21 9 9 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 15 1 3 15 1 3 15 1 3 15 6 16 17 6 16 17 6 16 17 8 9 8 9 8 9 1 2 15 1 2 15 1 2 15 5 18 19 5 18 19 5 18 19 7 10 7 10 7 10 3 18 19 3 18 19 3 18 19 3 10 3 10 11 20 11 20 12 21 12 21 12 23 12 23 11 24 11 24 10 24 10 -55.1018 54.5219 179.7267 -179.902 58.0415 -58.9924 70.7807 -51.2758 -168.3097 -55.7884 -177.8449 65.1213 -36.3978 -157.6077 82.448 67.5792 -53.6308 -173.5751 -161.4532 77.3368 -42.6075 33.5951 -149.155 -69.9273 107.3226 160.0037 -22.7464 179.925 -58.0142 58.9962 -70.7566 51.3042 168.3146 55.8214 177.8823 -65.1074 36.3313 -82.5494 157.5302 -67.6471 173.4722 53.5518 161.402 42.5214 -77.3991 -33.677 149.0851 69.8626 -107.3753 -160.101 22.661 0.0457 118.3146 -120.4532 120.5726 -121.1585 0.0738 -118.1756 0.0933 121.3256 0.0464 177.6759 -177.5922 0.0373 -177.686 2.8457 -0.7524 179.7793 177.6361 -2.8983 0.716 -179.8183 0.7148 -179.0207 -179.8128 0.4517 -0.7528 179.0041 179.7773 -0.4658 0.0382 -179.7193 179.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475925 0.000000 2.485228 2.278166 0.000000 1.414940 1.542812 1.542297 0.000000 3.685357 1.544723 2.438443 2.364472 0.000000 3.689912 2.438441 1.544931 2.364519 1.562444 0.000000 2.825281 1.511979 2.343105 2.331221 2.455734 2.868344 0.000000 2.830442 2.342923 1.512070 2.331036 2.868277 2.455534 1.406173 0.000000 3.854156 2.636197 3.667113 3.636288 3.532906 4.115409 1.377851 2.430843 0.000000 3.861704 3.666799 2.636260 3.635973 4.115323 3.532633 2.430630 1.377767 2.851798 0.000000 4.646404 3.842308 4.239932 4.570128 4.593610 4.827314 2.370166 2.756961 1.397514 2.444170 0.000000 4.649474 4.239617 3.842417 4.569959 4.827304 4.593349 2.756737 2.370164 2.444079 1.397521 1.409879 0.000000 2.816401 1.090564 3.316066 2.248670 2.264355 3.442955 2.200261 3.300648 2.907234 4.552759 4.259251 4.920330 0.000000 2.832012 3.316110 1.090531 2.248175 3.442966 2.264618 3.300719 2.200265 4.552960 2.907228 4.920515 4.259259 4.304842 0.000000 2.040577 2.210313 2.211874 1.096410 2.605549 2.606852 3.334043 3.334705 4.633696 4.634625 5.635716 5.636049 2.684066 2.686770 0.000000 4.566317 2.213703 3.206506 3.337322 1.095431 2.211195 2.675736 3.237248 3.402775 4.279326 4.393889 4.757594 2.763558 4.219594 3.690710 0.000000 4.110366 2.189909 3.168850 2.787656 1.095856 2.190694 3.425519 3.869273 4.477748 5.159020 5.626363 5.907708 2.553737 4.054001 2.591234 1.778119 0.000000 4.116609 3.169089 2.190079 2.787910 2.190632 1.095870 3.869455 3.425397 5.159202 4.477506 5.907774 5.626132 4.054219 2.554049 2.593365 2.932391 2.302858 0.000000 4.571579 3.206167 2.213852 3.337157 2.211280 1.095397 3.236899 2.675163 4.278943 3.402108 4.757110 4.393155 4.219288 2.763828 3.692008 2.361454 2.932737 1.778194 0.000000 4.374457 2.957568 4.492420 4.183761 3.876989 4.782445 2.154059 3.420154 1.083457 3.935230 2.165185 3.429795 2.839074 5.446624 5.074308 3.639782 4.668693 5.775272 5.009531 0.000000 4.386298 4.492242 2.957680 4.183451 4.782438 3.876788 3.420067 2.154051 3.935315 1.083542 3.429910 2.165213 5.446543 2.839110 5.075975 5.009964 5.775153 4.668471 3.639250 5.018728 0.000000 0.969920 2.708496 2.592173 1.981118 3.997080 3.943995 2.508286 2.431380 3.336925 3.219238 3.920820 3.871847 3.114672 2.921718 2.861234 4.725426 4.623305 4.555826 4.657159 3.966401 3.791492 0.000000 5.585732 4.766344 5.325293 5.589582 5.520027 5.859715 3.360593 3.843791 2.153086 3.419734 1.087056 2.161343 5.034659 6.000295 6.647795 5.203840 6.524650 6.947609 5.737413 2.493142 4.317165 4.830084 0.000000 5.590298 5.325074 4.766534 5.589463 5.859822 5.519850 3.843661 3.360670 3.419690 2.153195 2.161319 1.087150 6.000200 5.034731 6.648422 5.738024 6.947666 6.524474 5.203203 4.317101 2.493201 4.760289 2.475077 0.000000 1.6780479 0.8383231 0.8339199 -9.90231 -9.90191 -9.90169 -9.90111 -9.89976 -9.89556 -9.89484 -0.94102 -0.82153 -0.76539 -0.69625 -0.67621 -0.64688 -0.63041 -0.56604 -0.54061 -0.52229 -0.49735 -0.47060 -0.46210 -0.41947 -0.41252 -0.40520 -0.38358 -0.38201 -0.36788 -0.33380 -0.33196 -0.32850 -0.32220 -0.31186 -0.30346 -0.28448 -0.27701 -0.26199 -0.23134 -0.21460 -0.20451 -0.03501 -0.03395 0.06930 0.08813 0.09490 0.10812 0.10826 0.11341 0.11837 0.12589 0.13302 0.13457 0.15807 0.15917 0.18011 0.18499 0.18574 0.19392 0.20613 0.21215 0.22333 0.23335 0.24374 0.25428 0.25976 0.27238 0.27989 0.29289 0.29570 0.31847 0.32321 0.32616 0.34097 0.35286 0.36446 0.36613 0.37277 0.38596 0.40185 0.40935 0.41593 0.43377 0.44904 0.45242 0.47197 0.47775 0.48499 0.49276 0.49641 0.50523 0.51904 0.52077 0.57244 0.59469 0.60317 0.60977 0.64349 0.64958 0.66649 0.68095 0.76073 0.78065 0.80567 0.82327 0.83467 0.90772 0.93587 0.94061 0.95371 0.96336 0.98105 0.99276 1.02927 1.06411 1.06749 1.07909 1.11436 1.13143 1.16869 1.17782 1.21268 1.24365 1.25104 1.29167 1.30320 1.39784 1.44579 1.48529 1.79826 22.33287 22.50911 22.56153 22.58489 22.60170 22.63089 22.68026 22.68731 22.69740 22.72805 22.82226 41.56531 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 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0.993174 2.724223 2.719897 2.003183 4.067418 4.065114 2.603534 2.600156 3.455114 3.449491 4.112512 4.109923 3.112833 3.106325 2.868281 4.802063 4.663164 4.661437 4.798203 4.042283 4.033873 0.000000 5.819699 4.844640 5.406309 5.704595 5.602806 5.943138 3.423723 3.910136 2.183074 3.452700 1.096022 2.175570 5.151593 6.117926 6.765502 5.263616 6.607031 7.040460 5.807595 2.519056 4.355503 5.013720 0.000000 5.818536 5.406201 4.845033 5.704240 5.944725 5.602986 3.910031 3.423731 3.452617 2.183071 2.175557 1.096023 6.117217 5.152262 6.765405 5.811370 7.041853 6.606886 5.262640 4.355502 2.518940 5.009848 2.495422 0.000000 1.6189763 0.8032586 0.7926784 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= 143 143 143 143 143 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 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= 4516 LenP2D= 16305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.31D-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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.695096286665 -500.763099500511 -0.068003213845 -500.896949667585 -0.133850167075 -500.898724304616 -0.001774637031 -500.902324875504 -0.003600570888 -500.902537070076 -0.000212194571 -500.902557936305 -0.000020866230 -500.902559680734 -0.000001744429 -500.902463386746 0.000096293988 -500.902463746131 -0.000000359385 -500.902463725267 0.000000020864 -500.902463768039 -0.000000042772 -500.902463768764 -0.000000000725 -500.902463769074 -0.000000000310 -500.902463769079 -0.000000000005 -500.902463769087 -0.000000000008 -500.902463769 16 4.991264098575e+02 -2.578347447075e+03 8.720805469916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. 2.79462834e-01 1.22312493e-01 7.50371631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022714873 -0.002340779 -0.028049577 0.004296207 -0.007415779 0.002076950 0.003482063 0.007616150 0.000874123 -0.005635853 -0.000759291 0.001682561 -0.002553513 -0.002376110 0.008281533 -0.002880810 0.003046028 0.007588091 -0.013518107 -0.006094293 0.001162567 -0.013004704 0.005403470 -0.000171186 0.004081372 -0.009487246 0.001864729 0.004424434 0.010027438 0.000745613 0.015540693 0.004853021 0.000575837 0.015843228 -0.004690348 0.000963396 -0.004245587 -0.005799675 0.000228994 -0.004282814 0.006247382 -0.000110329 -0.004206108 -0.000338607 -0.003954631 0.001818288 -0.003894908 0.002867682 -0.004657309 -0.004319972 0.001089550 -0.004606221 0.004427745 0.000760320 0.001977524 0.004222732 0.002335128 0.000155491 -0.008221065 0.000053180 0.000252979 0.008236515 -0.000627308 0.018538687 0.001687195 0.000349067 0.005992273 -0.002208757 -0.000188785 0.005902658 0.002179153 -0.000397505 0.028049577 0.007149403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.911457651336 -500.911470613301 -0.000012961965 -500.911470093775 0.000000519526 -500.911470878442 -0.000000784667 -500.911470891276 -0.000000012834 -500.911470899937 -0.000000008661 -500.911470900117 -0.000000000180 -500.911470900120 -0.000000000004 -500.911470900 8 4.983273224010e+02 -2.551854478006e+03 8.593435434971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 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 -18.752642 -9.949366 -9.909503 -9.909450 -9.909392 -9.909176 -9.907830 -9.907771 -9.907522 -9.907279 -9.901088 -9.901030 -0.925932 -0.810359 -0.755449 -0.687688 -0.671926 -0.641725 -0.625464 -0.561286 -0.538117 -0.516470 -0.495294 -0.462145 -0.456344 -0.415154 -0.406732 -0.404279 -0.378982 -0.378026 -0.362525 -0.331812 -0.331629 -0.325631 -0.319169 -0.308189 -0.302114 -0.284581 -0.279400 -0.269289 -0.227578 -0.214407 -0.206285 -0.039385 -0.038167 0.059120 0.084753 0.085913 0.102331 0.104977 0.107795 0.113654 0.126460 0.128155 0.130465 0.151860 0.153132 0.170439 0.174857 0.178438 0.188357 0.193656 0.207379 0.215520 0.229204 0.237807 0.245420 0.252984 0.267764 0.279184 0.287442 0.291625 0.314410 0.318175 0.322018 0.338731 0.347430 0.355888 0.358235 0.368509 0.378270 0.386255 0.397718 0.409000 0.430000 0.431692 0.442286 0.450847 0.464109 0.471523 0.484455 0.486786 0.500161 0.507781 0.509488 0.560682 0.586112 0.591945 0.615537 0.629609 0.645969 0.651412 0.669910 0.747930 0.764215 0.800392 0.813916 0.819915 0.907880 0.919790 0.939460 0.949197 0.952662 0.975771 0.984574 1.026286 1.043959 1.057952 1.071377 1.106852 1.124235 1.151957 1.175183 1.197109 1.233135 1.239596 1.287500 1.295119 1.387389 1.439575 1.476133 1.767225 22.327981 22.504470 22.557412 22.580255 22.596220 22.627381 22.666998 22.670788 22.683733 22.708828 22.795462 41.547926 29.117863 15.959679 15.956806 15.955865 15.954400 15.952641 15.955615 15.954441 15.956244 15.956511 15.959181 15.957572 2.478485 1.452908 1.453610 1.567035 1.548883 1.524706 1.591671 1.476015 1.469522 1.375869 1.428929 1.265282 1.132303 1.129712 1.197818 1.312888 1.402361 1.203066 1.350297 1.384056 1.314732 1.320523 1.181880 1.252895 1.262717 1.425728 1.412181 1.995821 1.247558 1.252561 2.114835 1.415448 1.444031 1.523014 1.122632 1.553903 1.238026 1.102993 1.395190 1.275287 1.110663 1.270614 1.139101 1.325957 1.215704 1.525061 1.645780 1.311285 1.301254 1.922576 1.247795 1.538835 1.575299 0.976047 1.311335 1.434919 1.207141 1.354609 1.452581 1.447486 1.549579 1.433043 1.427821 1.261096 1.492725 1.948213 1.652238 2.184291 1.834481 2.114808 1.985624 1.901108 1.693359 2.220231 2.182646 2.633841 2.254690 2.122523 2.013139 1.747443 1.727889 1.755682 1.637760 2.273104 2.124854 2.202215 1.819862 3.061051 2.090029 1.819184 1.845092 2.870436 2.257012 2.622889 2.572597 2.555697 2.888954 3.060321 2.873699 2.943203 2.825512 2.949926 2.982381 3.097439 2.873138 2.985672 3.124189 2.703598 2.636124 2.781350 2.910627 2.689036 2.769237 2.915304 2.670412 2.730116 3.062324 2.809192 2.933823 4.996618 57.410638 57.414430 57.405584 57.405113 57.412759 57.410286 57.383611 57.387845 57.387373 57.392705 57.387715 105.846333 4.983273224010D+02 PT739.900S 2017-07-10T14:23:23.000+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 O C C C C C C C C C C C H H H H H H H H H H H H -0.431689 -0.359788 -0.372159 -0.143972 -0.482913 -0.482868 0.338673 0.300956 -0.482948 -0.484446 -0.237155 -0.236966 0.272553 0.273825 0.250173 0.235470 0.239152 0.239413 0.235333 0.258726 0.259073 0.351918 0.229722 0.229916 0.00000 -9.90918 -9.90783 -9.90777 -9.90752 -9.90728 -9.90109 -9.90103 -0.92593 -0.81036 -0.75545 -0.68769 -0.67193 -0.64173 -0.62546 -0.56129 -0.53812 -0.51647 -0.49529 -0.46214 -0.45634 -0.41515 -0.40673 -0.40428 -0.37898 -0.37803 -0.36252 -0.33181 -0.33163 -0.32563 -0.31917 -0.30819 -0.30211 -0.28458 -0.27940 -0.26929 -0.22758 -0.21441 -0.20628 -0.03938 -0.03817 0.05912 0.08475 0.08591 0.10233 0.10498 0.10780 0.11365 0.12646 0.12816 0.13047 0.15186 0.15313 0.17044 0.17486 0.17844 0.18836 0.19366 0.20738 0.21552 0.22920 0.23781 0.24542 0.25298 0.26776 0.27918 0.28744 0.29162 0.31441 0.31817 0.32202 0.33873 0.34743 0.35589 0.35824 0.36851 0.37827 0.38626 0.39772 0.40900 0.43000 0.43169 0.44229 0.45085 0.46411 0.47152 0.48446 0.48679 0.50016 0.50778 0.50949 0.56068 0.58611 0.59195 0.61554 0.62961 0.64597 0.65141 0.66991 0.74793 0.76422 0.80039 0.81392 0.81991 0.90788 0.91979 0.93946 0.94920 0.95266 0.97577 0.98457 1.02629 1.04396 1.05795 1.07138 1.10685 1.12424 1.15196 1.17518 1.19711 1.23313 1.23960 1.28750 1.29512 1.38739 1.43957 1.47613 1.76722 22.32798 22.50447 22.55741 22.58026 22.59622 22.62738 22.66700 22.67079 22.68373 22.70883 22.79546 41.54793 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|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 -18.75264 -9.94937 -9.90950 -9.90945 -9.90939 -9.90918 -9.90783 -9.90777 -9.90752 -9.90728 -9.90109 -9.90103 -0.92593 -0.81036 -0.75545 -0.68769 -0.67193 -0.64173 -0.62546 -0.56129 -0.53812 -0.51647 -0.49529 -0.46214 -0.45634 -0.41515 -0.40673 -0.40428 -0.37898 -0.37803 -0.36252 -0.33181 -0.33163 -0.32563 -0.31917 -0.30819 -0.30211 -0.28458 -0.27940 -0.26929 -0.22758 -0.21441 -0.20628 -0.03938 -0.03817 0.05912 0.08475 0.08591 0.10233 0.10498 0.10780 0.11365 0.12646 0.12816 0.13047 0.15186 0.15313 0.17044 0.17486 0.17844 0.18836 0.19366 0.20738 0.21552 0.22920 0.23781 0.24542 0.25298 0.26776 0.27918 0.28744 0.29162 0.31441 0.31817 0.32202 0.33873 0.34743 0.35589 0.35824 0.36851 0.37827 0.38626 0.39772 0.40900 0.43000 0.43169 0.44229 0.45085 0.46411 0.47152 0.48446 0.48679 0.50016 0.50778 0.50949 0.56068 0.58611 0.59195 0.61554 0.62961 0.64597 0.65141 0.66991 0.74793 0.76422 0.80039 0.81392 0.81991 0.90788 0.91979 0.93946 0.94920 0.95266 0.97577 0.98457 1.02629 1.04396 1.05795 1.07138 1.10685 1.12424 1.15196 1.17518 1.19711 1.23313 1.23960 1.28750 1.29512 1.38739 1.43957 1.47613 1.76722 22.32798 22.50447 22.55741 22.58026 22.59622 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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 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 O 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 1.13235 0.85943 0.94691 0.90521 1.05748 1.34741 1.03611 0.26902 0.55056 0.33322 1.17433 0.81401 0.72016 0.63966 0.85127 0.91466 0.85329 0.06787 0.25653 0.07127 1.17433 0.81401 0.72015 0.63955 0.85120 0.91140 0.85677 0.06797 0.24466 0.08332 1.17453 0.81401 0.74223 0.56065 0.93524 0.85617 0.72503 0.22664 0.05650 0.04131 1.17434 0.81423 0.72359 0.63220 0.91685 0.85179 0.87098 0.24221 0.10061 0.13599 1.17434 0.81423 0.72361 0.63213 0.91691 0.85644 0.86640 0.24224 0.10659 0.12986 1.17438 0.81384 0.75051 0.41114 0.91158 0.91322 0.76559 -0.09428 -0.19034 0.22664 1.17438 0.81384 0.75044 0.41157 0.91156 0.91291 0.76591 -0.09400 -0.19025 0.22739 1.17437 0.81405 0.74913 0.57043 0.91488 0.94087 0.76268 0.07440 0.21906 0.24964 1.17437 0.81405 0.74913 0.57039 0.91487 0.94077 0.76272 0.07451 0.21893 0.24987 1.17442 0.81417 0.75466 0.52994 0.92797 0.91524 0.75738 0.10900 -0.00400 0.25107 1.17442 0.81417 0.75466 0.52989 0.92800 0.91531 0.75728 0.10939 -0.00395 0.25063 0.51603 0.21989 0.51604 0.21982 0.51912 0.24314 0.51513 0.25460 0.51533 0.25064 0.51534 0.25058 0.51512 0.25464 0.51611 0.23546 0.51611 0.23542 0.48442 0.17086 0.51597 0.25877 0.51597 0.25877 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 O C C C C C C C C C C C H H H H H H H H H H H H -0.437687 -0.363048 -0.363376 -0.132319 -0.462792 -0.462732 0.317724 0.316260 -0.469514 -0.469615 -0.229841 -0.229797 0.264078 0.264145 0.237740 0.230262 0.234035 0.234084 0.230238 0.248426 0.248471 0.344728 0.225263 0.225266 0.00000 2.99125009e-01 3.49097591e-02 7.64584320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7603 0.0887 1.9434 2.0887 -66.8473 -65.7017 -78.7155 -0.2653 -6.2959 -0.5629 3.5742 4.7198 -8.2940 -0.2653 -6.2959 -0.5629 19.5851 -1.4750 8.6358 7.9772 0.0107 10.7722 13.3755 -0.0082 -1.2021 0.1631 -1254.6383 -468.0910 -515.8282 0.0446 -11.2336 0.8044 -2.2732 -44.8532 0.4131 -292.5606 -364.6692 -174.2461 -2.9724 1.8366 -1.8156 0 -500.9114709 9.196E-9 5.743E-5 2.6573514,3.5090513,-6.1664027,-0.1972196,-4.6808615,-0.4184904 C01 [X(C11H12O1)] 0.299125 0.0349098 0.7645843 @ -0.000020466 0.000043416 0.000106306 -0.000155382 0.000032990 0.000087762 -0.000132292 0.000021630 0.000170202 0.000092314 -0.000064900 -0.000202227 0.000023090 -0.000125699 -0.000095474 0.000062970 0.000113841 -0.000114227 0.000095437 0.000097195 0.000021204 0.000040023 -0.000083976 -0.000014106 0.000005248 -0.000025020 0.000002874 0.000012795 0.000018328 -0.000006756 -0.000015000 -0.000006015 0.000002995 -0.000022913 0.000008095 0.000009183 0.000016669 -0.000014066 -0.000019352 0.000013115 0.000008558 -0.000025311 -0.000019142 0.000004914 0.000022409 0.000007953 -0.000005060 -0.000000252 -0.000013218 0.000003784 0.000003449 -0.000015705 -0.000011773 -0.000001063 -0.000004857 -0.000003180 0.000014653 0.000002915 -0.000007146 0.000003063 0.000005230 0.000010628 0.000014523 0.000000482 -0.000020777 -0.000001138 0.000010968 0.000006947 0.000007193 0.000009765 -0.000002716 0.000014089 148.1171 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000136935 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2675.inp" -scrdir="/scratch/" chk=000136935-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 000136935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000337 0.000088 0.013958 0.003593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.2721272324 144 336 144 43 43 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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.569833 0.000000 2.569523 2.306284 0.000000 1.453161 1.572768 1.572495 0.000000 3.780349 1.572746 2.472477 2.403886 0.000000 3.780097 2.472177 1.572403 2.403732 1.578041 0.000000 2.975810 1.526676 2.372122 2.379839 2.490081 2.907223 0.000000 2.975239 2.372347 1.526845 2.379687 2.908493 2.489901 1.429356 0.000000 4.047366 2.683277 3.716626 3.717583 3.586895 4.169501 1.404825 2.464140 0.000000 4.046126 3.716796 2.683738 3.717262 4.171283 3.587367 2.464111 1.404850 2.867268 0.000000 4.875420 3.915449 4.312378 4.679443 4.669610 4.902193 2.428284 2.814231 1.420857 2.465197 0.000000 4.874703 4.312258 3.915762 4.679220 4.903479 4.669421 2.814130 2.428308 2.465109 1.420894 1.415316 0.000000 2.919711 1.100018 3.356660 2.283711 2.267470 3.467267 2.245025 3.357616 2.993181 4.632833 4.370728 5.027415 0.000000 2.919766 3.356775 1.100018 2.283618 3.467217 2.266871 3.357701 2.245218 4.633149 2.993701 5.028039 4.371347 4.360918 0.000000 2.034733 2.244100 2.244211 1.102856 2.635089 2.635507 3.383779 3.383874 4.718119 4.718188 5.746926 5.746877 2.711255 2.711522 0.000000 4.674417 2.227963 3.249161 3.379782 1.102544 2.245323 2.697079 3.277924 3.431359 4.328955 4.447522 4.818749 2.749338 4.258208 3.724949 0.000000 4.176200 2.212784 3.220330 2.825071 1.105013 2.228985 3.460156 3.920337 4.530971 5.229318 5.704820 5.992533 2.529002 4.091956 2.622343 1.785596 0.000000 4.177319 3.221151 2.212748 2.826225 2.229026 1.104982 3.919772 3.460098 5.228115 4.531136 5.991459 5.704475 4.093389 2.528232 2.624505 2.990461 2.374746 0.000000 4.673470 3.247989 2.227232 3.379135 2.245219 1.102583 3.275100 2.695652 4.325168 3.430838 4.815442 4.445914 4.257416 2.748636 3.725307 2.424270 2.991225 1.785465 0.000000 4.559017 3.008437 4.551859 4.267902 3.938206 4.846386 2.183333 3.463894 1.096031 3.963281 2.189778 3.457665 2.926386 5.534423 5.164129 3.670758 4.723735 5.858548 5.071618 0.000000 4.557181 4.552269 3.009252 4.267550 4.848779 3.939687 3.463939 2.183450 3.963286 1.096037 3.457696 2.189751 5.534265 2.927107 5.164396 5.076067 5.860231 4.724639 3.671943 5.059285 0.000000 0.993174 2.724223 2.719897 2.003184 4.067418 4.065114 2.603534 2.600157 3.455114 3.449490 4.112512 4.109923 3.112833 3.106326 2.868281 4.802063 4.663165 4.661437 4.798203 4.042282 4.033873 0.000000 5.819699 4.844640 5.406309 5.704595 5.602806 5.943138 3.423723 3.910136 2.183073 3.452700 1.096023 2.175570 5.151593 6.117926 6.765501 5.263616 6.607031 7.040460 5.807595 2.519055 4.355504 5.013719 0.000000 5.818537 5.406201 4.845033 5.704240 5.944725 5.602986 3.910031 3.423731 3.452617 2.183071 2.175558 1.096023 6.117218 5.152262 6.765405 5.811370 7.041853 6.606887 5.262640 4.355502 2.518940 5.009848 2.495423 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:24OCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s7;s8;s9;s10s11;s2;s3;s4;s5;s5;s6;s6;s9;s10;s1;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6189764 0.8032585 0.7926783 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= 4516 LenP2D= 16305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.31D-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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.722263723220 -500.782694494494 -0.060430771274 -500.905636417059 -0.122941922565 -500.907925762471 -0.002289345412 -500.911379708426 -0.003453945955 -500.911443525987 -0.000063817561 -500.911451537254 -0.000008011267 -500.911452652895 -0.000001115641 -500.911434264779 0.000018388115 -500.911434557035 -0.000000292256 -500.911434517490 0.000000039545 -500.911434594195 -0.000000076705 -500.911434597411 -0.000000003216 -500.911434597550 -0.000000000139 -500.911434597569 -0.000000000019 -500.911434598 15 4.983274727888e+02 -2.551854565167e+03 8.593435305486e+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= 5.79D-15 1.33D-09 XBig12= 2.28D+02 9.05D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 3.83D+01 1.74D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 1.88D-01 5.87D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 5.34D-05 8.94D-04. 46 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 8.76D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 1.16D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 5.61D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.276 -0.478 110.017 3.977 3.480 80.331 249.812 -0.279 221.279 2.070 10.894 128.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.600S 2017-07-10T14:27:40.000+02:00 -18.75264 -9.94936 -9.90950 -9.90945 -9.90939 -9.90918 -9.90783 -9.90778 -9.90753 -9.90729 -9.90108 -9.90102 -0.92593 -0.81036 -0.75545 -0.68769 -0.67193 -0.64173 -0.62546 -0.56129 -0.53812 -0.51647 -0.49529 -0.46214 -0.45634 -0.41515 -0.40673 -0.40428 -0.37898 -0.37803 -0.36252 -0.33181 -0.33163 -0.32563 -0.31917 -0.30819 -0.30211 -0.28458 -0.27940 -0.26929 -0.22758 -0.21442 -0.20628 -0.03939 -0.03817 0.05912 0.08476 0.08591 0.10233 0.10497 0.10779 0.11366 0.12646 0.12815 0.13046 0.15186 0.15313 0.17044 0.17486 0.17844 0.18836 0.19366 0.20737 0.21552 0.22920 0.23780 0.24542 0.25299 0.26776 0.27916 0.28742 0.29164 0.31441 0.31816 0.32200 0.33871 0.34744 0.35588 0.35824 0.36852 0.37826 0.38625 0.39772 0.40900 0.43000 0.43169 0.44229 0.45085 0.46414 0.47153 0.48445 0.48671 0.50018 0.50777 0.50950 0.56069 0.58610 0.59195 0.61554 0.62961 0.64595 0.65142 0.66987 0.74793 0.76421 0.80043 0.81391 0.81993 0.90788 0.91978 0.93947 0.94921 0.95266 0.97575 0.98459 1.02628 1.04396 1.05794 1.07137 1.10686 1.12422 1.15195 1.17520 1.19711 1.23313 1.23960 1.28749 1.29511 1.38740 1.43955 1.47612 1.76722 22.32798 22.50447 22.55741 22.58025 22.59623 22.62739 22.66700 22.67079 22.68373 22.70883 22.79546 41.54793 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 O C C C C C C C C C C C H H H H H H H H H H H H -0.437688 -0.363140 -0.363324 -0.132343 -0.462660 -0.462748 0.317662 0.316307 -0.469563 -0.469598 -0.229847 -0.229783 0.264104 0.264156 0.237766 0.230217 0.233994 0.234071 0.230213 0.248486 0.248480 0.344719 0.225260 0.225258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.092968 -0.099036 -0.099168 0.105423 0.001551 0.001536 0.317662 0.316307 -0.221077 -0.221118 -0.004587 -0.004525 0.00000 3.09487256e-01 8.58554624e-02 -7.56336715e-01 1.40275501e+02 -4.78337769e-01 1.10016670e+02 3.97700501e+00 3.47987754e+00 8.03309802e+01 -19.1580 -7.7906 -0.0005 -0.0001 0.0004 14.0119 104.4766 148.8071 217.4210 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 104.4329 148.7968 217.4163 230.6033 289.0777 349.3267 353.6015 422.8927 454.1433 515.6624 521.9088 574.7406 582.3381 679.6991 711.4862 764.0455 781.3782 789.6148 810.5880 851.2367 875.2073 884.1579 885.9291 924.9789 946.4886 955.4856 987.3133 998.8668 1014.9558 1027.8622 1030.4341 1089.0795 1112.9052 1134.3336 1137.9554 1156.3075 1168.8488 1196.9619 1203.5805 1206.9261 1230.9588 1254.3874 1269.3136 1281.6379 1298.1771 1312.0723 1386.6057 1397.0172 1448.2884 1456.3932 1464.4272 1481.0705 1593.9210 1621.5498 3005.6239 3020.1583 3068.7051 3070.1057 3089.2363 3090.7319 3097.1138 3120.8994 3128.7475 3141.3200 3159.6550 3522.6447 4.7325 3.3305 4.0947 1.9099 2.9520 3.3016 1.6260 2.0487 3.5899 4.9589 4.1751 3.8526 4.5754 4.9918 4.2366 1.2494 4.4830 1.6642 3.2098 1.7700 3.0799 1.3744 4.0213 2.1348 1.4270 2.5363 1.3144 3.7664 2.3244 1.6100 2.6974 2.2631 1.2337 1.6161 1.2614 2.1317 1.0856 1.4047 1.7147 1.1834 1.6238 1.4088 1.5809 1.4885 1.6906 1.4749 1.1958 4.7766 2.3564 2.4316 1.0919 1.1665 6.5198 7.3729 1.0603 1.0627 1.1037 1.0877 1.0885 1.1034 1.0940 1.0852 1.0897 1.0947 1.1002 1.0648 0.0304 0.0434 0.1140 0.0598 0.1453 0.2374 0.1198 0.2159 0.4362 0.7769 0.6701 0.7498 0.9142 1.3588 1.2636 0.4297 1.6127 0.6113 1.2426 0.7556 1.3900 0.6330 1.8596 1.0762 0.7532 1.3643 0.7549 2.2141 1.4108 1.0022 1.6875 1.5815 0.9003 1.2252 0.9624 1.6793 0.8738 1.1857 1.4635 1.0157 1.4497 1.3061 1.5007 1.4406 1.6787 1.4960 1.3546 5.4925 2.9121 3.0387 1.3796 1.5075 9.7593 11.4222 5.6435 5.7110 6.1236 6.0406 6.1203 6.2103 6.1830 6.2276 6.2847 6.3646 6.4712 7.7847 0.6557 0.0006 7.7653 0.0175 4.5150 0.4430 31.6512 62.7323 11.8980 2.8330 0.0563 8.3592 0.8061 3.4226 2.6275 61.0950 1.8682 23.2096 0.0045 6.0308 1.9518 0.1564 5.5764 1.7295 1.1029 5.1782 0.0563 1.6572 11.2642 5.6163 106.4341 0.0380 26.8912 4.2705 35.2342 1.4630 0.7171 0.7493 0.4347 0.7969 9.2308 0.1891 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