Gaussian 09 GINC-KIMIK2102 CBGUSER 000115849 EM64L-G09RevD.01 29-Aug-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 188.13789999999995 0 1 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24486.inp" -scrdir="/scratch/" chk=000115849.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115849 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 7 13 13 4 5 16 17 6 18 19 8 20 21 11 22 23 9 10 24 9 25 26 12 27 28 29 30 31 14 32 15 33 34 35 36 37 1.426 1.3657 1.2236 1.5317 1.5324 1.0969 1.0975 1.5287 1.0969 1.0961 1.5022 1.097 1.0963 1.5206 1.0962 1.0962 1.5086 1.5392 1.1 1.342 1.0869 1.089 1.5048 1.0976 1.0976 1.0947 1.0948 1.0944 1.3379 1.0869 1.4987 1.0844 1.0844 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 11 11 22 1 1 1 9 9 10 5 5 9 7 7 8 7 7 7 12 12 27 6 6 6 29 29 30 10 10 14 1 1 2 12 12 33 13 13 13 35 35 36 1 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 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 9 10 24 10 24 24 9 25 25 8 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 15 15 33 34 34 35 36 37 36 37 37 115.6453 113.0474 109.6325 109.2823 108.6364 109.3223 106.7219 111.3646 109.4242 110.4196 109.6425 108.6721 107.2234 112.9194 109.0411 108.9236 110.7482 108.459 106.5331 111.401 109.8711 109.8998 109.2425 109.0751 107.254 112.7759 110.0231 106.5732 113.1999 108.1864 105.5895 123.5213 117.1827 119.282 126.5321 115.4457 118.0037 114.2788 108.5966 109.4518 106.9859 110.3254 106.9047 111.0061 110.9905 110.2687 108.2894 108.0864 108.0937 123.981 117.4405 118.5688 126.2128 109.7313 124.0558 120.4249 121.5585 118.0164 109.8187 109.8083 109.3717 110.6485 108.5824 108.5784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 1 1 10 10 24 24 1 1 1 9 9 9 24 24 24 5 5 25 25 7 7 27 27 28 28 10 10 32 32 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 7 7 7 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 9 10 24 2 15 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 9 25 9 25 9 25 29 30 31 29 30 31 29 30 31 8 26 8 26 8 26 12 27 28 12 27 28 12 27 28 7 26 7 26 14 32 14 32 14 32 33 34 33 34 35 36 37 35 36 37 -59.9936 172.5791 58.5697 -0.0082 179.9755 178.6077 57.2296 -60.5647 57.243 -64.1351 178.0706 -59.4006 179.2213 61.427 57.2605 -66.2998 177.8153 179.186 55.6257 -60.2592 -64.7088 171.7309 55.8461 -178.5716 60.2281 -57.5629 -57.3209 -178.5212 63.6878 59.5818 -61.6185 -179.4095 -120.2659 61.1084 2.3462 -176.2796 118.9144 -59.7113 60.2985 -60.1906 -179.9456 -178.1351 61.3758 -58.3792 -61.1912 178.3197 58.5648 145.8358 -35.7688 -88.4331 89.9622 28.2185 -153.3861 65.3359 -53.9987 -170.371 -61.8553 178.8101 62.4378 179.9727 60.6381 -55.7342 -179.5374 2.1038 -0.939 -179.2978 123.1284 -58.0266 -116.634 62.2109 -0.6972 178.1478 179.4661 -0.7206 0.6333 -179.5534 60.9732 -60.9118 -179.9637 -119.0427 119.0723 0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8170 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.03D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00123 0.00289 0.00361 0.00368 0.00378 0.00424 0.00490 0.00547 0.00929 0.01595 0.01676 0.01690 0.02413 0.02905 0.02922 0.03040 0.03473 0.03519 0.03563 0.04079 0.04133 0.04552 0.04703 0.04815 0.04848 0.04911 0.05436 0.05448 0.05540 0.05619 0.05799 0.06818 0.07453 0.08415 0.08459 0.08535 0.08848 0.09424 0.09541 0.12262 0.12309 0.12347 0.12922 0.12974 0.15790 0.15959 0.15990 0.16002 0.16005 0.16012 0.16019 0.16041 0.16164 0.16560 0.16691 0.17922 0.20113 0.20806 0.21777 0.21916 0.21978 0.22076 0.22211 0.22518 0.22909 0.24019 0.25566 0.27208 0.28683 0.29391 0.29535 0.30104 0.30537 0.31768 0.32124 0.32563 0.32625 0.33679 0.33956 0.33988 0.34015 0.34024 0.34055 0.34071 0.34112 0.34122 0.34146 0.34192 0.34265 0.34300 0.34323 0.34366 0.34519 0.34793 0.35000 0.35251 0.35353 0.35488 0.35633 0.39826 0.51546 0.56937 0.58330 0.91175 RFO step: Lambda=-2.04760152D-09. 1 2 0.00030093 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.88145 2.64285 2.36724 2.91926 2.93953 2.09573 2.09747 2.92073 2.09864 2.09539 2.85795 2.09349 2.09815 2.91803 2.09648 2.09652 2.84883 2.91804 2.08885 2.56762 2.08255 2.07676 2.86442 2.09594 2.09104 2.09104 2.09101 2.08937 2.56317 2.07770 2.86270 2.07116 2.07411 2.08119 2.08923 2.07941 2.03223 1.98238 1.90729 1.90971 1.89763 1.90596 1.85665 1.97398 1.90579 1.91029 1.90724 1.90997 1.85263 1.97615 1.91263 1.89044 1.91927 1.89542 1.86642 1.97064 1.90541 1.90698 1.91152 1.91169 1.85393 1.90355 1.82784 1.86297 2.00235 1.92543 1.93395 2.18914 2.02498 2.06903 2.14945 2.03009 2.10364 1.99206 1.87447 1.88722 1.90857 1.92261 1.87486 1.93667 1.93658 1.94705 1.87762 1.88170 1.88145 2.18162 2.01238 2.08910 2.15842 1.92788 2.19678 2.12171 2.12453 2.03694 1.93810 1.90532 1.91459 1.88196 1.92992 1.89298 -1.51745 2.61443 0.56270 -0.07751 3.04942 3.14022 1.01257 -1.00855 1.01811 -1.10954 -3.13066 -1.00835 -3.13600 1.12607 1.16595 -0.98371 -3.01400 -2.98975 1.14377 -0.88652 -0.97074 -3.12040 1.13249 -3.13587 1.01670 -1.00392 -1.00903 -3.13964 1.12292 1.01272 -1.11789 -3.13851 -2.12946 1.02221 0.01653 -3.11499 2.05332 -1.07820 1.04255 -1.04388 3.14112 -3.11346 1.08328 -1.01490 -1.08676 3.10999 1.01181 1.89535 -1.25203 -2.34435 0.79146 -0.14552 2.99028 1.05414 -1.06463 -3.08297 -1.03206 3.13235 1.11401 3.05672 0.93794 -1.08040 3.13580 0.00024 -0.01610 3.13152 2.21952 -0.93579 -1.96385 1.16402 0.09281 -3.06250 3.11810 -0.01922 -0.00921 3.13665 0.60243 -1.47021 2.74096 -2.55422 1.65633 -0.41569 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00010 -0.00010 -0.00009 -0.00010 -0.00030 -0.00030 -0.00029 -0.00029 -0.00029 -0.00030 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 0.00020 0.00013 0.00020 0.00013 0.00023 0.00016 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00004 0.00002 0.00010 0.00003 0.00011 0.00000 0.00007 0.00011 -0.00002 0.00002 -0.00010 0.00008 0.00015 0.00018 0.00007 0.00014 0.00017 2.88149 2.64287 2.36721 2.91926 2.93952 2.09573 2.09747 2.92074 2.09864 2.09539 2.85795 2.09349 2.09816 2.91804 2.09648 2.09651 2.84882 2.91802 2.08886 2.56762 2.08255 2.07676 2.86442 2.09594 2.09105 2.09104 2.09101 2.08937 2.56317 2.07770 2.86272 2.07116 2.07411 2.08117 2.08925 2.07940 2.03222 1.98239 1.90729 1.90971 1.89763 1.90595 1.85666 1.97397 1.90579 1.91029 1.90724 1.90997 1.85264 1.97616 1.91263 1.89043 1.91926 1.89543 1.86641 1.97064 1.90541 1.90698 1.91152 1.91170 1.85394 1.90356 1.82783 1.86296 2.00236 1.92542 1.93398 2.18913 2.02496 2.06905 2.14944 2.03012 2.10361 1.99207 1.87449 1.88724 1.90854 1.92260 1.87485 1.93667 1.93658 1.94705 1.87762 1.88170 1.88145 2.18163 2.01239 2.08909 2.15843 1.92784 2.19682 2.12169 2.12453 2.03695 1.93808 1.90528 1.91461 1.88194 1.93000 1.89297 -1.51749 2.61439 0.56264 -0.07750 3.04942 3.14013 1.01249 -1.00864 1.01803 -1.10962 -3.13075 -1.00844 -3.13609 1.12597 1.16575 -0.98391 -3.01420 -2.98995 1.14357 -0.88671 -0.97094 -3.12060 1.13230 -3.13597 1.01661 -1.00402 -1.00914 -3.13974 1.12282 1.01262 -1.11798 -3.13860 -2.12975 1.02191 0.01625 -3.11528 2.05303 -1.07850 1.04244 -1.04400 3.14100 -3.11358 1.08316 -1.01502 -1.08687 3.10988 1.01169 1.89555 -1.25190 -2.34414 0.79159 -0.14529 2.99044 1.05415 -1.06461 -3.08296 -1.03206 3.13236 1.11401 3.05671 0.93795 -1.08040 3.13577 0.00027 -0.01612 3.13156 2.21954 -0.93569 -1.96382 1.16413 0.09281 -3.06243 3.11821 -0.01924 -0.00919 3.13655 0.60251 -1.47006 2.74114 -2.55415 1.65646 -0.41552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.001547 0.000301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.943093e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 7 13 13 4 5 16 17 6 18 19 8 20 21 11 22 23 9 10 24 9 25 26 12 27 28 29 30 31 14 32 15 33 34 35 36 37 1.5248 1.3985 1.2527 1.5448 1.5555 1.109 1.1099 1.5456 1.1106 1.1088 1.5124 1.1078 1.1103 1.5442 1.1094 1.1094 1.5075 1.5442 1.1054 1.3587 1.102 1.099 1.5158 1.1091 1.1065 1.1065 1.1065 1.1056 1.3564 1.0995 1.5149 1.096 1.0976 1.1013 1.1056 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 8 8 20 4 4 4 11 11 22 1 1 1 9 9 10 5 5 9 7 7 8 7 7 7 12 12 27 6 6 6 29 29 30 10 10 14 1 1 2 12 12 33 13 13 13 35 35 36 1 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 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 9 10 24 10 24 24 9 25 25 8 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 15 15 33 34 34 35 36 37 36 37 37 116.4382 113.5819 109.2796 109.4184 108.7264 109.2035 106.3783 113.1008 109.1937 109.4513 109.2766 109.4332 106.148 113.2249 109.5855 108.3145 109.966 108.5998 106.9379 112.9095 109.1718 109.262 109.5223 109.532 106.2222 109.0656 104.7275 106.7404 114.7265 110.3193 110.8071 125.4282 116.0225 118.5468 123.1542 116.3154 120.5295 114.1368 107.3993 108.1299 109.3527 110.1577 107.4217 110.9631 110.9577 111.5576 107.5795 107.8135 107.7992 124.9979 115.3009 119.6966 123.6684 110.4596 125.8661 121.565 121.7264 116.7082 111.0449 109.1667 109.6976 107.8284 110.5764 108.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 1 1 10 10 24 24 1 1 1 9 9 9 24 24 24 5 5 25 25 7 7 27 27 28 28 10 10 32 32 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 7 7 7 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 9 10 24 2 15 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 9 25 9 25 9 25 29 30 31 29 30 31 29 30 31 8 26 8 26 8 26 12 27 28 12 27 28 12 27 28 7 26 7 26 14 32 14 32 14 32 33 34 33 34 35 36 37 35 36 -86.9437 149.7959 32.2405 -4.4409 174.7189 179.9214 58.0159 -57.7857 58.3336 -63.572 -179.3735 -57.774 -179.6795 64.5189 66.8039 -56.3624 -172.6894 -171.3003 65.5335 -50.7936 -55.6196 -178.7858 64.8871 -179.6723 58.2527 -57.5202 -57.8133 -179.8882 64.3388 58.0246 -64.0503 -179.8232 -122.0088 58.5684 0.9473 -178.4755 117.6467 -61.7761 59.7339 -59.8102 179.9727 -178.3882 62.0676 -58.1494 -62.2665 178.1893 57.9723 108.5956 -71.7362 -134.3212 45.347 -8.3376 171.3306 60.3978 -60.9989 -176.6414 -59.1327 179.4705 63.828 175.1369 53.7402 -61.9023 179.6682 0.0135 -0.9222 179.423 127.1694 -53.6167 -112.5202 66.6937 5.3177 -175.4685 178.6541 -1.1014 -0.5277 179.7168 34.5167 -84.2366 157.0457 -146.3462 94.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310164 0.000000 6.034682 5.873987 0.000000 5.987856 6.397899 1.531671 0.000000 4.888123 4.435867 1.532387 2.555774 0.000000 7.424640 7.892055 2.527618 1.528679 3.905978 0.000000 1.425963 2.722116 4.903983 4.828760 3.936602 6.213531 0.000000 3.662605 3.506946 2.529378 3.028831 1.502203 4.453461 2.547040 0.000000 2.444354 2.855532 3.591927 3.694584 2.506871 5.183055 1.508609 1.342049 0.000000 2.430124 4.233472 5.316673 4.818608 4.736527 5.994699 1.539192 3.401675 2.544505 0.000000 7.812459 8.666657 3.879983 2.519016 5.074131 1.520591 6.661253 5.385995 5.832501 6.119835 0.000000 3.024047 5.045593 5.586913 4.781285 5.130316 5.887558 2.556959 4.084071 3.095888 1.504750 5.729377 0.000000 1.365662 1.223648 6.349216 6.598878 4.993600 8.096524 2.363060 3.938040 2.916013 3.689196 8.672288 4.331113 0.000000 4.295603 6.157770 5.419440 4.305575 5.317172 5.153968 3.636819 4.516462 3.802347 2.510927 4.715799 1.337916 5.551388 0.000000 2.343703 2.407731 7.712741 7.901159 6.333250 9.405332 3.669233 5.379505 4.282162 4.755835 9.889592 5.148345 1.498655 6.410363 0.000000 6.900920 6.579884 1.096888 2.162902 2.150733 2.745877 5.865016 3.458496 4.468301 6.336087 4.154897 6.495079 7.112065 6.262703 8.414923 0.000000 6.431087 6.179357 1.097548 2.158910 2.160051 2.757882 5.188477 2.813507 4.050552 5.556852 4.175526 6.047777 6.740148 5.904071 8.176441 1.760840 0.000000 5.854579 6.374582 2.160218 1.096861 2.776894 2.160380 4.881931 3.333379 3.684320 4.897713 2.739647 4.570500 6.464661 4.057811 7.641817 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5.772338 5.089466 4.444041 5.715568 10.958702 10.410032 11.886688 3.984795 6.432344 6.914917 0.000000 2.852004 3.020547 7.396625 8.140403 5.925849 9.612776 4.211662 5.048957 4.505236 5.251077 10.514420 5.369327 2.148690 6.580610 1.105570 8.040213 7.558985 8.214549 7.737194 6.012501 5.723640 9.734021 10.116370 4.584574 5.211312 4.719817 5.377614 6.224903 10.613908 10.250037 11.547673 4.639199 6.933581 7.402568 1.783466 0.000000 3.305896 2.653758 8.153573 8.897091 6.832349 10.271267 4.610892 5.736559 5.299751 5.624565 11.171245 6.090283 2.151599 7.416372 1.100377 8.898152 8.089919 9.156772 8.368011 7.150758 6.631821 10.216047 10.870274 4.610292 5.565791 5.795965 5.441866 6.567711 11.419493 10.796687 12.153950 5.469347 7.917399 8.154256 1.809851 1.789840 0.000000 0.7152570 0.2478581 0.1991822 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8010 LenP2D= 25428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.18D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.668855720891 -657.712124967388 -0.043269246497 -657.944173059354 -0.232048091966 -657.087539172694 0.856633886660 -658.011812427975 -0.924273255280 -658.095724772965 -0.083912344990 -658.097447835006 -0.001723062041 -658.097566616771 -0.000118781765 -658.097600605660 -0.000033988888 -658.097606482550 -0.000005876890 -658.097703636243 -0.000097153693 -658.097703664634 -0.000000028391 -658.097703817258 -0.000000152624 -658.097703890485 -0.000000073227 -658.097703908181 -0.000000017696 -658.097703909279 -0.000000001098 -658.097703909302 -0.000000000022 -658.097703909302 0.000000000000 -658.097703909 18 6.555869616152e+02 -3.525471116324e+03 1.215395045100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 2818572288 MDV= 2639539971 LenX= 2639539971 LenY= 2639501894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.61669025e-02 -4.81240391e-01 5.42727010e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007533426 -0.022409021 0.013444097 -0.015950025 0.034195115 -0.017123426 0.001338264 -0.002461235 -0.000667404 -0.005555024 0.008530628 -0.003219963 0.000786407 0.000308737 -0.002386990 0.002563246 -0.003168603 0.002918867 -0.034340273 0.008154786 -0.032499107 0.000561086 0.002222357 0.002436710 0.004902598 -0.006516629 0.008150924 0.006590149 -0.008221288 0.008971821 -0.006106708 -0.002568870 -0.000649397 0.006047350 0.005650309 -0.004505385 0.031191795 -0.011424904 0.019101112 -0.009537089 -0.005231634 0.004859213 0.005710264 0.005024954 0.002389096 -0.005197488 0.004409516 0.003646174 -0.002300848 0.001756714 -0.007434088 0.002489061 -0.002940183 0.007139300 0.005767823 -0.003970559 -0.002706208 0.003244057 -0.002352546 0.006003909 0.001620060 0.008765132 -0.001486660 -0.001470414 0.003507475 -0.007231066 -0.004054492 0.006426129 0.003368878 -0.000263816 0.005483493 -0.006410063 -0.001058877 0.002554205 -0.010262509 0.001145938 -0.001783924 0.008194105 0.007359077 -0.001317598 -0.006100865 -0.003406900 0.003589489 -0.001189908 0.001415961 -0.002654379 0.006687147 0.003598899 -0.005691507 -0.003491263 -0.007386723 -0.003917563 -0.000606077 0.008102444 0.000440977 0.004410983 -0.004391453 -0.004952665 0.005448733 -0.007485802 0.000942521 -0.004231752 0.003627185 -0.007536800 -0.000001207 0.001050254 -0.006760833 0.004720527 0.001860588 0.003918204 0.000311744 0.034340273 0.008760131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -658.116420982593 -658.116428852032 -0.000007869439 -658.116428848475 0.000000003557 -658.116428862659 -0.000000014183 -658.116428866111 -0.000000003452 -658.116428866430 -0.000000000319 -658.116428866471 -0.000000000041 -658.116428866472 -0.000000000001 -658.116428866 8 6.546505965325e+02 -3.462114071517e+03 1.184347725848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739658. IVT= 134248 IEndB= 134248 NGot= 2818572288 MDV= 2639539971 LenX= 2639539971 LenY= 2639501894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796671 -18.754029 -10.024921 -9.960115 -9.905459 -9.904851 -9.904664 -9.904350 -9.896936 -9.896301 -9.891946 -9.891108 -9.886773 -9.883519 -9.878224 -0.996489 -0.921014 -0.746961 -0.727842 -0.703702 -0.687957 -0.669114 -0.644833 -0.607584 -0.570634 -0.537687 -0.515678 -0.511668 -0.498445 -0.475643 -0.437802 -0.430567 -0.417012 -0.409043 -0.406474 -0.391108 -0.389033 -0.378616 -0.372134 -0.364086 -0.357109 -0.354842 -0.348156 -0.341644 -0.327345 -0.320464 -0.313164 -0.307967 -0.301194 -0.288457 -0.284726 -0.279175 -0.276676 -0.272398 -0.252297 -0.227754 -0.223737 -0.215067 -0.041890 -0.031860 -0.020351 0.070807 0.086009 0.095151 0.096918 0.105682 0.109926 0.113769 0.120690 0.126175 0.130682 0.135818 0.144768 0.146676 0.151560 0.155443 0.159098 0.160160 0.164658 0.167847 0.170545 0.174704 0.181321 0.182662 0.189224 0.195273 0.199671 0.206381 0.217101 0.218254 0.234738 0.237533 0.241981 0.246288 0.257154 0.260678 0.268794 0.272631 0.275817 0.280152 0.289304 0.295757 0.298108 0.307291 0.313639 0.316604 0.336969 0.342872 0.348007 0.351178 0.358714 0.365339 0.381779 0.386787 0.397528 0.401965 0.410717 0.425120 0.435389 0.450841 0.455650 0.464619 0.476575 0.485156 0.492503 0.512186 0.517038 0.522713 0.535818 0.557318 0.570477 0.589739 0.608142 0.625234 0.641859 0.660663 0.668779 0.693773 0.748306 0.770776 0.801614 0.828823 0.843875 0.864081 0.876933 0.887674 0.892789 0.925609 0.934580 0.960217 0.981523 0.994223 1.000012 1.011821 1.024167 1.034256 1.042970 1.080124 1.086079 1.097965 1.104940 1.112297 1.118467 1.138461 1.146131 1.179134 1.190860 1.197733 1.209143 1.247117 1.264861 1.297740 1.323716 1.355844 1.378574 1.398951 1.434999 1.653016 1.735443 22.365726 22.399681 22.442746 22.510182 22.556577 22.597529 22.610298 22.641172 22.649767 22.672123 22.678430 22.692769 22.742493 41.515174 41.531317 29.115892 29.117264 15.958432 15.959418 15.956534 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13246 0.85924 0.95345 0.90482 1.03951 1.13445 1.22690 0.26363 0.32405 0.44324 1.13253 0.85917 0.97515 0.85932 1.23367 1.11312 1.02970 0.39989 0.34484 0.31248 1.17432 0.81424 0.72489 0.62508 0.85769 0.88030 0.90774 0.08184 0.13984 0.17243 1.17431 0.81426 0.72564 0.60714 0.87090 0.87420 0.90716 0.07352 0.11304 0.17974 1.17428 0.81420 0.72373 0.66607 0.86371 0.91431 0.89135 0.09411 0.18745 0.15525 1.17431 0.81429 0.72469 0.60648 0.86763 0.87377 0.90786 0.09179 0.10721 0.17609 1.17450 0.81397 0.74766 0.61129 0.68922 0.91472 0.92919 0.03760 0.05358 0.13886 1.17451 0.81404 0.76103 0.49869 0.80698 0.86341 0.89297 0.12547 0.08933 0.13038 1.17442 0.81405 0.75566 0.47250 0.82531 0.88271 0.89219 0.16145 0.08345 0.14326 1.17426 0.81417 0.72630 0.67589 0.93420 0.85499 0.89152 0.21056 0.07785 0.13692 1.17426 0.81437 0.72494 0.68470 0.90599 0.87699 0.91566 0.20889 0.15813 0.23060 1.17449 0.81415 0.76208 0.44993 0.90095 0.81236 0.85403 0.08789 0.12696 0.04949 1.17469 0.81406 0.81442 0.21515 0.86806 0.77126 0.78244 0.04105 0.08708 0.11640 1.17446 0.81429 0.75359 0.59311 0.89176 0.82592 0.89063 0.18707 0.21964 0.24554 1.17418 0.81434 0.72781 0.71170 0.87051 0.94891 0.92452 0.15731 0.21927 0.20676 0.51405 0.28551 0.51343 0.29230 0.51297 0.30383 0.51310 0.28314 0.51290 0.28180 0.50979 0.27820 0.51391 0.29273 0.51392 0.29472 0.51216 0.23370 0.51377 0.24753 0.51330 0.22433 0.50808 0.27295 0.50974 0.27449 0.51086 0.27967 0.51085 0.28020 0.51141 0.27334 0.51338 0.24301 0.51298 0.27237 0.51306 0.26977 0.50528 0.24927 0.50242 0.24959 0.50514 0.25069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.281749 -0.259865 -0.378381 -0.339905 -0.484463 -0.344131 -0.110603 -0.156805 -0.204999 -0.496664 -0.694521 -0.032332 0.315387 -0.596007 -0.755317 0.200441 0.194271 0.183205 0.203765 0.205298 0.212008 0.193367 0.191354 0.254141 0.238695 0.262374 0.218962 0.215773 0.209469 0.208952 0.215250 0.243611 0.214649 0.217167 0.245450 0.247985 0.244168 0.00000 -1.87904588e-01 -2.54283034e-01 4.43884327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4776 -0.6463 1.1282 1.3852 -86.2807 -95.9548 -92.8020 -2.8908 4.1022 3.9228 5.3985 -4.2756 -1.1229 -2.8908 4.1022 3.9228 96.4117 28.5277 4.9778 -1.9017 11.5131 16.5590 8.0800 -2.3198 10.9991 10.1214 -5053.4319 -1888.4012 -418.4565 239.8941 15.3260 244.2304 74.8394 -3.9155 80.0891 -1217.6496 -968.9615 -351.5123 60.4936 13.3450 51.3679 0 -658.1164289 5.466E-9 5.23E-6 4.013653,-3.178841,-0.834812,-2.1492423,3.049891,2.9164958 C01 [X(C13H22O2)] -0.1879046 -0.254283 0.4438843 @ 0.000010001 -0.000005127 0.000007330 0.000006193 -0.000015517 0.000014264 0.000001593 0.000002597 0.000000466 0.000004619 -0.000003064 0.000002422 -0.000001558 -0.000002287 -0.000003541 -0.000003700 0.000006086 -0.000002331 -0.000010772 -0.000005435 -0.000002697 0.000000470 -0.000000702 0.000001845 0.000006619 -0.000004609 -0.000000896 0.000000817 0.000010798 0.000001453 0.000000458 0.000000410 -0.000001689 0.000000109 -0.000005823 -0.000004478 -0.000012716 0.000021001 -0.000020566 -0.000001107 -0.000005800 -0.000003492 0.000019053 -0.000012750 -0.000003686 0.000000177 0.000000490 0.000001684 0.000001273 -0.000000080 0.000000618 -0.000000175 0.000001831 -0.000001184 -0.000000327 0.000001019 -0.000000733 -0.000000208 -0.000000019 -0.000000047 0.000001110 0.000001712 0.000000892 0.000001701 0.000000436 -0.000000606 0.000000877 0.000000870 -0.000000812 0.000000362 0.000003380 0.000001213 -0.000001213 0.000000739 -0.000000861 -0.000003544 0.000002205 0.000001054 -0.000001590 -0.000002805 0.000001648 -0.000002041 -0.000002690 -0.000000987 0.000000300 0.000001777 -0.000000673 -0.000000321 0.000002100 -0.000001615 -0.000000403 0.000002772 -0.000000732 -0.000001888 0.000000154 0.000002447 -0.000001165 0.000002286 0.000001105 -0.000002181 0.000001905 0.000000391 -0.000006566 -0.000000469 0.000003171 -0.000001908 0.000001011 0.000005059 -0.000002347 0.000001599 0.000004562 188.13789999999995 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000115849 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22167.inp" -scrdir="/scratch/" chk=000115849-Freq.chk nprocshared=8 mem=21GB #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 000115849 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000049 0.074273 0.028501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.9992949026 194 448 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338293 0.000000 6.003765 5.851958 0.000000 6.299299 6.559452 1.544808 0.000000 4.772585 4.759652 1.555535 2.593995 0.000000 7.719217 7.824091 2.578531 1.545581 3.974850 0.000000 1.524795 2.792153 4.923807 5.005042 3.947794 6.354939 0.000000 3.460018 3.496784 2.561705 3.171520 1.512363 4.581683 2.521753 0.000000 2.469697 3.383240 3.665361 3.871553 2.552594 5.345745 1.507536 1.358725 0.000000 2.430345 4.158084 5.802724 5.484077 5.016147 6.730708 1.544160 3.725650 2.569928 0.000000 8.356929 8.754464 3.957539 2.575142 5.169126 1.544157 6.915225 5.577864 6.061797 6.952211 0.000000 2.929785 5.101137 6.388552 5.998710 5.472737 7.318831 2.568319 4.433631 3.107171 1.515785 7.438844 0.000000 1.398534 1.252691 6.290690 6.867710 5.032820 8.246786 2.485919 3.768871 3.221364 3.671893 9.067912 4.326899 0.000000 4.244273 6.363224 6.666093 6.010503 5.931581 7.220165 3.697131 5.131081 3.899707 2.548674 7.100029 1.356374 5.637933 0.000000 2.394127 2.467336 7.541878 8.188300 6.164784 9.617026 3.812336 5.064914 4.456642 4.776137 10.452971 5.096544 1.514875 6.398824 0.000000 6.907272 6.708321 1.109012 2.178914 2.181120 2.809202 5.925081 3.494347 4.583546 6.819468 4.245809 7.289120 7.140533 7.493992 8.299469 0.000000 6.171195 5.643125 1.109934 2.181397 2.188022 2.807357 5.072942 2.778547 4.031727 6.045823 4.249036 6.855339 6.285379 7.259405 7.602103 1.776528 0.000000 6.426567 7.005089 2.178945 1.110554 2.821453 2.180700 5.216759 3.538423 3.975412 5.555801 2.801829 5.785775 7.133273 5.615844 8.354032 2.529647 3.095980 0.000000 5.617964 5.988642 2.181003 1.108832 2.823035 2.181447 4.212902 2.826919 3.312331 4.559134 2.805270 5.212990 6.270228 5.281582 7.654581 3.094719 2.541582 1.774203 0.000000 4.913939 5.338967 2.191414 2.816612 1.107829 4.261858 4.184682 2.158408 2.679143 5.064027 5.280743 5.208771 5.368814 5.502891 6.365031 2.548783 3.103021 2.589483 3.129305 0.000000 5.098298 4.713579 2.176664 3.526844 1.110295 4.749740 4.533230 2.142699 3.233995 5.780434 6.072021 6.244110 5.082234 6.817615 6.074093 2.433989 2.534281 3.787191 3.851899 1.782340 0.000000 7.843846 7.664192 2.807233 2.178491 4.260713 1.109410 6.464193 4.702043 5.597600 6.933194 2.181779 7.721935 8.237312 7.763530 9.659295 3.136622 2.578826 3.094603 2.534875 4.793187 4.923881 0.000000 8.441849 8.480898 2.802913 2.179675 4.257624 1.109429 7.159424 5.160145 6.013741 7.627136 2.181918 8.121432 8.911047 7.997231 10.221537 2.576538 3.123378 2.536748 3.095350 4.458178 4.870389 1.774630 0.000000 2.125512 2.390385 4.935845 5.097964 4.151644 6.308071 1.105373 2.641113 2.156810 2.195203 6.933047 3.516507 2.554748 4.606619 4.032627 5.986030 4.839452 5.530604 4.255072 4.646650 4.660270 6.225838 7.158511 0.000000 3.656683 3.058785 2.890666 3.602475 2.228038 4.798289 2.725791 1.102037 2.119371 4.026078 5.855717 5.019561 3.674881 5.832254 5.071585 3.857314 2.660383 4.228299 3.171736 3.124583 2.573878 4.658773 5.432037 2.378994 0.000000 2.893363 4.247677 3.971959 4.024148 2.808248 5.545906 2.224706 2.137971 1.098974 2.822843 6.145676 2.790745 3.840410 3.350099 4.836838 4.749042 4.586094 3.817186 3.598503 2.473829 3.534497 5.995735 6.129840 3.117917 3.104384 0.000000 2.627683 4.215105 6.729196 6.445383 5.953166 7.622583 2.153803 4.565704 3.489360 1.109126 7.810455 2.154531 3.711906 3.209777 4.707639 7.775528 6.854239 6.597758 5.469501 6.087708 6.645013 7.724672 8.562196 2.457680 4.670871 3.849796 0.000000 3.399640 4.801194 5.457746 4.898457 4.957789 5.995752 2.161531 3.766902 2.838365 1.106531 6.065821 2.162869 4.535713 2.677878 5.764296 6.498789 5.676248 5.023281 3.886245 5.051010 5.850471 6.186495 6.959233 2.520630 4.026996 3.125876 1.785911 0.000000 8.494327 9.131420 4.278530 2.841101 5.325580 2.198051 7.109963 5.834199 6.170599 7.047243 1.106529 7.307747 9.310959 6.806630 10.624532 4.464462 4.811694 2.614345 3.166172 5.203822 6.263307 3.108171 2.548709 7.294514 6.296755 6.055500 7.973141 6.203126 0.000000 7.898992 8.375328 4.282220 2.841606 5.329529 2.197971 6.407346 5.432539 5.765640 6.287611 1.106514 6.861337 8.666407 6.532045 10.083576 4.811934 4.475669 3.163445 2.619391 5.497048 6.306390 2.547161 3.108180 6.377931 5.640510 5.921516 7.062997 5.318824 1.785603 0.000000 9.395556 9.682257 4.777211 3.539099 6.108802 2.204884 7.937822 6.562885 7.117422 7.970272 1.105644 8.500019 10.063358 8.139362 11.470857 4.935305 4.936637 3.818752 3.822135 6.272357 6.940009 2.530547 2.529592 7.882543 6.751827 7.239224 8.784176 7.047135 1.787567 1.787392 0.000000 2.617678 4.945988 6.916245 6.719451 5.806013 8.121846 2.856788 4.780215 3.423900 2.220570 8.358784 1.099473 3.964992 2.127484 4.434747 7.766390 7.395385 6.478136 6.013663 5.496906 6.430501 8.526396 8.861495 3.859840 5.378741 3.045013 2.607230 3.119020 8.206730 7.844475 9.438156 0.000000 4.909431 7.132471 7.377252 6.734857 6.579260 7.952719 4.589286 5.918327 4.677367 3.545333 7.794279 2.144146 6.293201 1.096012 6.861580 8.114294 8.064763 6.198076 6.116084 6.002429 7.420990 8.587042 8.648245 5.568814 6.707586 3.949292 4.133459 3.770749 7.372214 7.303183 8.829666 2.474890 0.000000 4.888836 6.809358 6.444808 5.569539 5.960536 6.618801 4.031568 5.223569 4.151768 2.819881 6.316191 2.147123 6.247429 1.097571 7.175369 7.284781 7.014815 5.198231 4.794942 5.587078 6.946754 7.166810 7.445745 4.787465 5.875071 3.708449 3.504678 2.491484 6.026129 5.679073 7.310993 3.115853 1.867413 0.000000 2.512006 3.288847 8.203838 8.692028 6.829398 10.138559 4.022609 5.676501 4.844363 4.649296 10.846278 4.774260 2.169322 6.058741 1.101316 8.999931 8.332203 8.780407 8.085984 6.920793 6.863690 10.236995 10.793459 4.378311 5.772339 5.089467 4.444042 5.715568 10.958702 10.410032 11.886688 3.984795 6.432345 6.914918 0.000000 2.852005 3.020547 7.396626 8.140404 5.925850 9.612777 4.211662 5.048957 4.505236 5.251079 10.514421 5.369328 2.148690 6.580611 1.105571 8.040214 7.558985 8.214549 7.737195 6.012501 5.723640 9.734021 10.116370 4.584575 5.211313 4.719818 5.377615 6.224904 10.613909 10.250037 11.547673 4.639200 6.933582 7.402569 1.783467 0.000000 3.305896 2.653758 8.153573 8.897091 6.832348 10.271266 4.610891 5.736558 5.299751 5.624566 11.171245 6.090283 2.151598 7.416372 1.100376 8.898152 8.089918 9.156771 8.368011 7.150757 6.631820 10.216047 10.870273 4.610292 5.565791 5.795966 5.441866 6.567711 11.419492 10.796686 12.153949 5.469347 7.917399 8.154256 1.809851 1.789840 0.000000 C13H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,6,12,4,3,5,8,10,9,13,7,2,1/CRV:2.3,5.3,9.3,11.3,12.3,14.1/rA:37OO1CCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s5;s7s8;s7;s6;s10;s1s2;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7152570 0.2478581 0.1991822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8010 LenP2D= 25428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.18D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.715264344174 -657.729677921621 -0.014413577446 -657.932998990342 -0.203321068722 -657.263678523710 0.669320466632 -658.059831077808 -0.796152554097 -658.113622394489 -0.053791316682 -658.116042594829 -0.002420200340 -658.116185694150 -0.000143099321 -658.116201394471 -0.000015700321 -658.116385669322 -0.000184274851 -658.116385204738 0.000000464584 -658.116385989533 -0.000000784794 -658.116385995854 -0.000000006321 -658.116386058116 -0.000000062262 -658.116386060092 -0.000000001976 -658.116386060094 -0.000000000003 -658.116386060127 -0.000000000033 -658.116386060 17 6.546508608641e+02 -3.462114774588e+03 1.184348232761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739986. IVT= 134576 IEndB= 134576 NGot= 2818572288 MDV= 2639539643 LenX= 2639539643 LenY= 2639501566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616161. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 2.03D+02 4.42D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 6.44D+01 2.15D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 1.99D-01 3.71D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 4.71D-05 5.59D-04. 49 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 3.44D-09 4.05D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 8.82D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.207 4.794 157.517 -1.474 7.717 117.635 242.603 -5.718 269.875 -1.375 34.670 202.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.400S 2017-08-29T02:02:23.000+02:00 -18.79665 -18.75400 -10.02490 -9.96012 -9.90546 -9.90485 -9.90466 -9.90434 -9.89693 -9.89630 -9.89194 -9.89110 -9.88677 -9.88351 -9.87822 -0.99648 -0.92100 -0.74696 -0.72784 -0.70370 -0.68795 -0.66911 -0.64483 -0.60758 -0.57063 -0.53768 -0.51568 -0.51167 -0.49844 -0.47564 -0.43780 -0.43056 -0.41701 -0.40904 -0.40647 -0.39110 -0.38903 -0.37861 -0.37213 -0.36408 -0.35710 -0.35484 -0.34816 -0.34164 -0.32734 -0.32046 -0.31316 -0.30796 -0.30119 -0.28846 -0.28472 -0.27917 -0.27668 -0.27240 -0.25228 -0.22775 -0.22373 -0.21506 -0.04189 -0.03185 -0.02035 0.07082 0.08601 0.09517 0.09692 0.10568 0.10994 0.11378 0.12069 0.12617 0.13069 0.13582 0.14477 0.14669 0.15158 0.15545 0.15910 0.16018 0.16467 0.16786 0.17055 0.17472 0.18133 0.18266 0.18923 0.19528 0.19968 0.20640 0.21710 0.21826 0.23474 0.23756 0.24199 0.24631 0.25716 0.26069 0.26881 0.27263 0.27583 0.28015 0.28931 0.29580 0.29815 0.30730 0.31368 0.31662 0.33699 0.34291 0.34804 0.35117 0.35869 0.36536 0.38178 0.38678 0.39751 0.40199 0.41072 0.42514 0.43542 0.45089 0.45567 0.46463 0.47657 0.48517 0.49251 0.51219 0.51705 0.52272 0.53582 0.55731 0.57048 0.58978 0.60815 0.62524 0.64190 0.66064 0.66880 0.69379 0.74832 0.77076 0.80161 0.82883 0.84388 0.86408 0.87694 0.88768 0.89276 0.92562 0.93458 0.96021 0.98153 0.99422 1.00003 1.01182 1.02417 1.03426 1.04297 1.08012 1.08608 1.09797 1.10495 1.11230 1.11847 1.13847 1.14613 1.17913 1.19085 1.19773 1.20915 1.24712 1.26486 1.29774 1.32373 1.35584 1.37858 1.39896 1.43500 1.65301 1.73545 22.36574 22.39969 22.44275 22.51019 22.55658 22.59753 22.61031 22.64118 22.64977 22.67213 22.67844 22.69277 22.74250 41.51519 41.53134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.281768 -0.259983 -0.378339 -0.339833 -0.484347 -0.344147 -0.111120 -0.156846 -0.204872 -0.496551 -0.694477 -0.032309 0.315750 -0.596127 -0.755275 0.200414 0.194245 0.183179 0.203730 0.205264 0.211984 0.193361 0.191342 0.254262 0.238708 0.262328 0.218948 0.215745 0.209457 0.208934 0.215252 0.243648 0.214673 0.217208 0.245440 0.247962 0.244161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.281768 -0.259983 0.016319 0.047076 -0.067099 0.040556 0.143142 0.081862 0.057456 -0.061858 -0.060834 0.211339 0.315750 -0.164246 -0.017711 0.00000 1.53647177e-01 3.28922168e-01 4.06668418e-01 1.72207099e+02 4.79378841e+00 1.57517377e+02 -1.47401167e+00 7.71707478e+00 1.17634592e+02 -8.2867 -2.8013 -0.0007 -0.0005 -0.0004 5.7856 15.2529 27.7923 34.3834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7206 27.7274 34.1559 44.9048 56.8035 58.8023 64.8135 75.8110 103.2280 119.2145 133.5123 152.5092 176.3969 217.8918 232.6849 237.3377 276.8618 311.2277 350.0598 379.6230 389.6018 425.4976 463.2037 507.8531 545.1348 569.4376 609.7376 674.0458 726.4971 772.2653 793.9512 816.1972 857.2344 868.1158 894.3126 896.7009 916.4336 922.7524 946.2369 976.1983 981.0915 992.3999 1004.3037 1019.0615 1030.7787 1041.4168 1056.1616 1085.1981 1093.4938 1107.2330 1142.6638 1168.8892 1185.1139 1196.6586 1211.8223 1228.3064 1247.3386 1269.9421 1276.3334 1283.7317 1285.1110 1288.6744 1294.0342 1312.4465 1324.7376 1334.9420 1355.4556 1371.5178 1380.5430 1390.1925 1428.9167 1444.6206 1452.5895 1456.0866 1456.3322 1462.8349 1467.3134 1477.7714 1478.6288 1487.5540 1641.4105 1659.2740 1677.5029 2956.0288 2958.8892 2964.7444 2970.6976 2972.1072 2976.6343 2995.8965 3004.3995 3012.2886 3025.4965 3037.9215 3039.3203 3044.5679 3068.4241 3071.0342 3078.9933 3084.9409 3098.2501 3105.0231 3110.0625 3138.6253 3193.8325 4.1656 3.2139 1.1848 4.4424 2.2592 2.4220 2.8402 2.8178 2.6234 2.5072 2.5576 2.4817 2.7112 2.9062 2.0641 1.4389 3.3528 2.5420 3.3618 2.4802 2.4977 2.6671 2.6089 2.4494 2.2527 3.3648 4.5443 2.1436 1.0899 1.2614 2.4234 2.0363 2.2487 2.3201 3.3461 1.8430 1.5978 1.6687 1.3423 1.6653 1.2610 1.8255 1.8094 1.2649 1.6401 1.6530 2.4750 2.0308 2.3361 1.9373 1.7995 2.5303 1.4740 2.8947 1.3898 1.3245 1.3520 1.3441 1.2561 1.2150 1.2818 1.1022 1.2995 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