Gaussian 09 GINC-KIMIK2026 CBGUSER 000246701 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31779.inp" -scrdir="/scratch/" chk=000246701.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246701 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 16 16 12 12 12 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 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 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 0 0 0 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 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 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 15 35 16 36 4 5 7 6 8 9 15 10 16 13 19 14 20 11 21 12 22 13 17 14 18 23 24 25 26 27 28 29 30 31 32 33 34 1.4397 0.9794 1.4478 0.9764 1.4799 1.4053 1.4087 1.4082 1.4061 1.4038 1.5081 1.4012 1.5082 1.3909 1.0972 1.3932 1.0955 1.3994 1.0883 1.4018 1.0886 1.4066 1.4943 1.4042 1.4943 1.0882 1.0883 1.1059 1.1089 1.1054 1.1068 1.0973 1.0999 1.0993 1.0979 1.0979 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 4 4 5 3 3 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 11 6 6 12 9 9 13 10 10 14 7 7 11 8 8 12 1 1 1 5 5 25 2 2 2 6 6 27 11 11 11 29 29 30 12 12 12 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 36 5 7 7 6 8 8 9 15 15 10 16 16 13 19 19 14 20 20 11 21 21 12 22 22 13 17 17 14 18 18 11 23 23 12 24 24 5 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.1261 109.5491 122.4091 118.5082 119.0705 121.9204 119.0393 119.0183 119.8861 121.7919 118.3148 119.9595 121.4914 118.5453 120.8669 118.8405 120.2889 120.8639 119.241 119.8887 120.7636 119.582 119.6544 120.6903 119.5938 119.709 119.2779 120.8613 119.8606 119.3006 120.2277 120.4687 120.1339 119.9134 119.9525 120.1571 119.6953 120.1474 110.7428 108.2679 102.7481 112.4131 113.2071 108.9369 105.5243 108.6348 108.5945 112.1782 112.3823 109.3453 112.8971 111.0234 111.3893 107.0543 107.0283 107.1454 112.4316 112.2807 110.5035 107.0268 107.1332 107.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 36 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 3 3 3 9 9 9 4 4 16 16 4 4 4 10 10 10 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 5 25 26 6 27 28 6 8 6 8 9 15 9 15 13 19 13 19 10 16 10 16 14 20 14 20 11 21 11 21 1 25 26 1 25 26 12 22 12 22 2 27 28 2 27 28 11 23 11 23 12 24 12 24 13 17 13 17 14 18 14 18 7 23 7 23 29 30 31 29 30 31 8 24 8 24 32 33 34 32 33 34 49.4367 -74.2302 170.6148 177.4296 56.9568 -61.8783 123.6748 -58.0496 -57.6111 120.6645 178.8197 -0.1855 0.1125 -178.8926 -178.5863 2.1155 0.1716 -179.1265 177.1445 -3.5637 -1.1315 178.1603 -177.4721 3.446 0.8542 -178.2277 -0.3397 179.5897 178.6998 -1.3708 88.3734 -150.3764 -26.4049 -90.6468 30.6034 154.5749 0.5422 -178.5027 -178.7703 2.1848 89.7088 -152.1681 -28.4748 -90.9896 27.1334 150.8267 -0.2316 179.6199 179.0564 -1.0921 0.0261 179.8895 179.102 -1.0346 0.28 -179.567 -179.6494 0.5037 0.3433 -179.0293 179.3871 0.0145 0.0055 -179.846 179.854 0.0025 -4.1823 116.0424 -124.6356 175.9716 -63.8037 55.5184 -0.6276 179.5096 178.7434 -1.1193 -155.283 -34.5195 85.0711 25.3518 146.1153 -94.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9479 LenP2D= 30999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.26D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00710 0.00842 0.00917 0.00981 0.01015 0.01165 0.01498 0.01543 0.01561 0.01715 0.01894 0.01983 0.02040 0.02057 0.02068 0.02075 0.02083 0.02088 0.02093 0.02116 0.02122 0.02229 0.02328 0.03601 0.06772 0.07038 0.07147 0.07159 0.07226 0.07243 0.07277 0.07412 0.11308 0.11963 0.13815 0.14236 0.15321 0.15928 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16017 0.16068 0.16124 0.16825 0.22070 0.22295 0.22414 0.22470 0.23076 0.23484 0.24561 0.24611 0.24831 0.24909 0.24997 0.25013 0.30177 0.31376 0.31768 0.32694 0.32812 0.32984 0.32995 0.33053 0.33151 0.33623 0.33701 0.33789 0.33911 0.33925 0.33945 0.34035 0.34213 0.34770 0.34988 0.35013 0.35024 0.35404 0.37720 0.38717 0.39321 0.41244 0.41421 0.43448 0.43775 0.44682 0.45166 0.45286 0.45408 0.46449 0.46963 0.49915 0.51434 0.51700 0.51943 RFO step: Lambda=-1.88617888D-07. 1 2 3 0.00147083 0.00000226 0.00000000 0.00000218 0.00000006 0.00000006 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 R37 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 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 2.81457 1.87403 2.81737 1.87532 2.83297 2.70369 2.69146 2.70530 2.68837 2.68457 2.86943 2.67636 2.86009 2.66122 2.07044 2.66267 2.07030 2.67196 2.07748 2.67362 2.07487 2.68101 2.86997 2.67801 2.86951 2.07363 2.07275 2.09584 2.07938 2.09669 2.09364 2.08570 2.09129 2.09009 2.08641 2.08753 2.09301 1.88261 1.89246 2.14629 2.08036 2.05612 2.13478 2.08989 2.05777 2.08517 2.15053 2.04747 2.08697 2.13998 2.05565 2.12383 2.06665 2.09270 2.12064 2.07579 2.08673 2.14092 2.06714 2.07507 2.13819 2.06520 2.07980 2.04725 2.12163 2.11430 2.04950 2.11578 2.11785 2.11286 2.08339 2.08693 2.11299 2.08191 2.08829 1.96135 1.90372 1.81272 1.92157 1.95931 1.90141 1.89145 1.90396 1.91853 1.91128 1.93630 1.90208 1.94754 1.94068 1.94454 1.87903 1.88146 1.86699 1.94575 1.94818 1.93675 1.88648 1.87287 1.87029 0.90103 -1.23495 3.02282 3.08668 1.00691 -1.07772 2.30209 -0.88190 -0.87115 2.22805 3.12184 -0.01434 0.01147 -3.12471 -3.10740 0.03614 0.00419 -3.13546 3.08707 -0.09210 -0.01287 3.09114 -3.08615 0.06329 0.01490 -3.11885 -0.02363 3.10631 3.11287 -0.04038 1.56886 -2.58847 -0.46698 -1.56743 0.55842 2.67991 -0.00651 3.13799 -3.11232 0.03217 1.65844 -2.54959 -0.44936 -1.52009 0.55506 2.65530 -0.00881 3.13126 3.13081 -0.01231 0.00252 -3.14151 3.13622 -0.00780 0.01885 -3.12601 -3.11104 0.02728 0.02356 -3.10717 -3.12096 0.03150 -0.00253 3.14059 -3.14088 0.00225 -0.07544 2.02279 -2.17943 3.06276 -1.12219 0.95877 -0.02142 3.12261 3.10930 -0.02986 -2.69866 -0.58697 1.49796 0.45423 2.56592 -1.63235 0.00001 0.00005 -0.00002 0.00003 0.00008 0.00008 0.00003 0.00004 0.00004 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00006 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00008 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00001 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-0.00013 -0.00010 -0.00004 0.00015 0.00021 0.00050 0.00043 0.00023 0.00024 0.00017 -0.00003 0.00017 0.00007 -0.00002 -0.00012 -0.00002 0.00015 0.00021 0.00018 0.00034 0.00040 0.00007 0.00005 0.00014 0.00012 0.00006 -0.00004 0.00029 0.00018 0.00004 0.00022 -0.00002 0.00016 -0.00001 0.00001 0.00010 0.00011 -0.00002 0.00000 -0.00020 -0.00018 -0.00235 -0.00240 -0.00238 -0.00216 -0.00221 -0.00220 -0.00011 -0.00001 -0.00013 -0.00002 0.00422 0.00426 0.00434 0.00423 0.00427 0.00436 2.81479 1.87403 2.81753 1.87528 2.83299 2.70369 2.69160 2.70528 2.68851 2.68456 2.86938 2.67641 2.86016 2.66122 2.07046 2.66262 2.07031 2.67198 2.07748 2.67362 2.07486 2.68108 2.86990 2.67810 2.86944 2.07365 2.07278 2.09586 2.07940 2.09669 2.09362 2.08578 2.09138 2.09014 2.08651 2.08757 2.09308 1.88268 1.89236 2.14647 2.08020 2.05610 2.13481 2.08989 2.05773 2.08522 2.15038 2.04757 2.08704 2.13996 2.05561 2.12380 2.06674 2.09264 2.12064 2.07572 2.08679 2.14087 2.06718 2.07508 2.13813 2.06521 2.07985 2.04729 2.12169 2.11420 2.04954 2.11584 2.11775 2.11286 2.08341 2.08691 2.11297 2.08194 2.08826 1.96158 1.90362 1.81284 1.92143 1.95927 1.90135 1.89140 1.90410 1.91840 1.91132 1.93624 1.90214 1.94762 1.94073 1.94461 1.87892 1.88141 1.86694 1.94582 1.94826 1.93677 1.88643 1.87273 1.87030 0.90295 -1.23293 3.02490 3.08318 1.00331 -1.08140 2.30172 -0.88247 -0.87146 2.22754 3.12203 -0.01441 0.01161 -3.12483 -3.10758 0.03589 0.00406 -3.13565 3.08667 -0.09231 -0.01308 3.09113 -3.08586 0.06335 0.01500 -3.11897 -0.02373 3.10627 3.11302 -0.04017 1.56937 -2.58804 -0.46675 -1.56719 0.55859 2.67988 -0.00634 3.13806 -3.11234 0.03205 1.65842 -2.54945 -0.44915 -1.51991 0.55540 2.65570 -0.00874 3.13131 3.13095 -0.01219 0.00258 -3.14155 3.13651 -0.00762 0.01889 -3.12579 -3.11106 0.02744 0.02355 -3.10716 -3.12087 0.03161 -0.00256 3.14058 -3.14108 0.00206 -0.07779 2.02040 -2.18181 3.06060 -1.12440 0.95658 -0.02153 3.12261 3.10917 -0.02988 -2.69444 -0.58271 1.50230 0.45846 2.57019 -1.62799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000020 0.007755 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.714568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 15 35 16 36 4 5 7 6 8 9 15 10 16 13 19 14 20 11 21 12 22 13 17 14 18 23 24 25 26 27 28 29 30 31 32 33 34 1.4894 0.9917 1.4909 0.9924 1.4991 1.4307 1.4243 1.4316 1.4226 1.4206 1.5184 1.4163 1.5135 1.4083 1.0956 1.409 1.0956 1.4139 1.0994 1.4148 1.098 1.4187 1.5187 1.4171 1.5185 1.0973 1.0969 1.1091 1.1004 1.1095 1.1079 1.1037 1.1067 1.106 1.1041 1.1047 1.1076 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 4 4 5 3 3 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 11 6 6 12 9 9 13 10 10 14 7 7 11 8 8 12 1 1 1 5 5 25 2 2 2 6 6 27 11 11 11 29 29 30 12 12 12 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 35 36 5 7 7 6 8 8 9 15 15 10 16 16 13 19 19 14 20 20 11 21 21 12 22 22 13 17 17 14 18 18 11 23 23 12 24 24 5 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 107.8657 108.43 122.9734 119.196 117.8068 122.3137 119.7421 117.9015 119.4713 123.2165 117.3115 119.5747 122.6116 117.7802 121.6866 118.4105 119.9028 121.5037 118.9339 119.5609 122.6656 118.4381 118.8929 122.5092 118.327 119.1637 117.2988 121.5603 121.1407 117.4279 121.2251 121.3439 121.0582 119.3692 119.5725 121.0652 119.2844 119.6503 112.3773 109.0753 103.8612 110.0979 112.2602 108.9429 108.3721 109.0887 109.9235 109.5081 110.9416 108.981 111.5856 111.1928 111.4138 107.6605 107.7998 106.9705 111.4834 111.6224 110.9674 108.0871 107.3077 107.1599 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 36 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 15 15 3 3 3 9 9 9 4 4 16 16 4 4 4 10 10 10 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 5 25 26 6 27 28 6 8 6 8 9 15 9 15 13 19 13 19 10 16 10 16 14 20 14 20 11 21 11 21 1 25 26 1 25 26 12 22 12 22 2 27 28 2 27 28 11 23 11 23 12 24 12 24 13 17 13 17 14 18 14 18 7 23 7 23 29 30 31 29 30 31 8 24 8 24 32 33 34 32 33 51.6249 -70.7574 173.1951 176.854 57.6919 -61.7489 131.8998 -50.5293 -49.913 127.6578 178.8683 -0.8217 0.6574 -179.0326 -178.0407 2.0707 0.2399 -179.6487 176.8761 -5.277 -0.7374 177.1096 -176.8231 3.6262 0.8539 -178.6968 -1.3539 177.9785 178.3542 -2.3134 89.8892 -148.3087 -26.7559 -89.807 31.9951 153.5478 -0.3729 179.7936 -178.3231 1.8435 95.0216 -146.0809 -25.7463 -87.0949 31.8026 152.1372 -0.5047 179.4079 179.3822 -0.7052 0.1443 -179.9951 179.6922 -0.4471 1.0797 -179.1073 -178.2497 1.5632 1.35 -178.0276 -178.8179 1.8046 -0.1452 179.9424 -179.9589 0.1287 -4.3225 115.8976 -124.8721 175.4833 -64.2967 54.9337 -1.2272 178.9126 178.1496 -1.7106 -154.6216 -33.6307 85.8266 26.0252 147.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.560765 0.000000 3.279709 3.456726 0.000000 3.530388 3.208597 1.479882 0.000000 2.425894 4.720963 1.405283 2.528655 0.000000 4.799573 2.353689 2.525282 1.408249 3.643533 0.000000 4.503793 3.015248 1.408726 2.482860 2.425511 3.125325 0.000000 3.090846 4.430403 2.487432 1.406104 3.142591 2.425157 3.554149 0.000000 3.252766 5.442399 2.431340 3.805382 1.403801 4.839267 2.789281 4.461476 0.000000 5.532088 3.178225 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3.684796 4.195381 5.945866 5.042985 4.217591 1.805029 0.000000 5.601123 7.520571 4.921304 6.404332 4.091507 7.359871 4.641276 7.117374 2.672107 8.725171 2.181290 9.272287 3.475614 8.522955 5.009651 7.219959 1.103706 10.786945 5.606803 6.712456 2.409129 9.498462 3.835749 9.156936 4.758761 5.976141 8.112187 6.313191 0.000000 6.122716 7.112368 4.915000 6.376748 4.505377 7.294423 4.235611 7.102786 3.266739 8.641935 2.178627 9.197269 2.913413 8.481391 5.708653 7.154685 1.106665 10.690372 5.005823 6.737112 3.494792 9.398201 2.882391 9.125520 5.781992 6.635146 8.154224 6.402183 1.784372 0.000000 6.595166 6.664163 4.921440 6.393180 4.553116 7.071726 4.196909 7.375040 3.319598 8.482562 2.180912 9.253110 2.855444 8.733548 5.790668 6.613950 1.106026 10.761390 4.942303 7.206126 3.567711 9.106842 2.775175 9.515517 5.713496 6.588288 7.482392 5.703299 1.785441 1.778349 0.000000 6.667752 6.575000 6.395457 4.924046 7.128738 4.638891 7.324800 4.107429 8.533471 3.438185 9.257765 2.180085 8.689820 2.713153 6.748868 5.928750 10.767970 1.104081 7.103093 4.799520 9.194331 3.768414 9.441420 2.502361 7.658099 5.882498 5.914178 6.710555 11.177229 11.159135 11.313439 0.000000 7.427498 5.701570 6.408697 4.923774 7.324623 4.137811 7.165989 4.604043 8.700481 2.742182 9.282791 2.182270 8.565447 3.419747 7.157712 5.091016 10.797332 1.104672 6.788674 5.545697 9.454068 2.546570 9.223211 3.742904 8.022165 6.233142 4.804858 5.996772 11.291785 11.268233 11.179989 1.787904 0.000000 7.372561 5.728987 6.348660 4.891966 7.370157 4.342189 6.965426 4.368089 8.702763 3.060155 9.171247 2.176270 8.359621 3.117931 7.353940 5.466859 10.669104 1.107576 6.493016 5.208565 9.521167 3.150654 8.941151 3.256969 8.352047 6.599307 5.485713 6.421084 11.238762 10.972492 11.131515 1.781382 1.780166 0.000000 0.991696 7.258796 3.640448 4.216453 2.615712 5.616774 4.648685 3.829897 3.023139 6.451312 4.201423 6.230387 4.875249 4.995929 2.026837 6.511775 5.161192 7.530015 5.551262 2.893392 2.928325 7.511116 5.885459 5.150103 2.446677 2.875246 7.343915 6.109270 5.001036 5.473471 6.138388 7.495815 8.263369 8.087503 0.000000 7.651555 0.992375 4.342264 4.232999 5.580530 3.294833 3.693885 5.514731 6.136826 4.059476 5.727832 5.393494 4.525724 5.991282 6.662006 2.035446 6.845559 6.441637 2.905092 6.343930 7.158932 3.899777 4.533888 7.066657 7.314443 6.419371 2.372442 2.409310 7.706339 7.308386 6.663215 7.436155 6.428488 6.568923 7.981359 0.000000 0.6659025 0.2742671 0.2067368 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9424 LenP2D= 30674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.580358873847 -769.682546947431 -0.102188073584 -769.890891776626 -0.208344829195 -769.907401508287 -0.016509731660 -769.912840356529 -0.005438848242 -769.913196543792 -0.000356187263 -769.913215921362 -0.000019377570 -769.913219892128 -0.000003970766 -769.913162048991 0.000057843137 -769.913162186443 -0.000000137452 -769.913162258977 -0.000000072534 -769.913162369143 -0.000000110165 -769.913162380059 -0.000000010917 -769.913162380446 -0.000000000387 -769.913162380525 -0.000000000078 -769.913162380498 0.000000000027 -769.913162380 16 7.668948317023e+02 -4.358648504331e+03 1.539656978755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67971179e-01 -6.34865804e-01 5.41813316e-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 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 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 0.012172162 0.023157999 -0.015059045 0.002120164 -0.011571164 -0.020619395 0.006866390 -0.006493341 -0.001330793 -0.005681453 0.004843750 0.000345995 0.001988476 0.008555164 0.010860062 -0.000808001 -0.009147678 0.011855223 0.007425488 -0.009207936 -0.006616594 -0.005651449 0.008464673 -0.006439674 0.000328043 -0.000766244 -0.000597223 -0.000851401 0.001028148 -0.000573240 -0.008346071 -0.000262528 -0.000733891 0.007651372 0.001203672 0.000482988 -0.002894656 -0.001317945 -0.000695167 0.001853167 0.002189429 -0.000943163 0.006074500 -0.005689856 0.012479382 -0.001841107 0.005541870 0.005033149 -0.011650792 -0.001005206 -0.000677214 0.011507136 0.000717069 -0.001354659 -0.000933150 0.002359962 0.001164391 0.000290925 -0.000969302 0.000849337 -0.003835797 0.003992905 0.003645870 0.002957873 -0.003569597 0.003275443 -0.003105180 -0.004403174 -0.002403212 0.003051051 0.004165803 -0.001791052 -0.002977248 -0.004381228 0.003892956 -0.006000289 -0.003384286 0.001126306 0.003367882 0.004125551 0.003666115 0.000760504 0.004807685 0.003352713 -0.000798354 0.003827928 0.002434587 -0.002254829 -0.000707061 -0.004189344 -0.001900501 -0.004316982 0.000911435 0.000387884 0.004218310 -0.001099372 0.001613522 -0.002859053 0.003413686 0.002956693 -0.002148022 -0.003536093 -0.008726178 0.001230519 -0.004315269 -0.005116779 -0.012229832 0.004184761 0.023157999 0.005950189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.923520246153 -769.923544031131 -0.000023784978 -769.923541722917 0.000002308213 -769.923545028322 -0.000003305404 -769.923545061048 -0.000000032726 -769.923545078596 -0.000000017548 -769.923545079290 -0.000000000695 -769.923545079368 -0.000000000078 -769.923545079395 -0.000000000026 -769.923545079 9 7.659785239907e+02 -4.313341375770e+03 1.517497354858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V -18.757931 -18.755819 -9.943328 -9.940471 -9.915426 -9.912604 -9.912171 -9.908707 -9.908615 -9.907568 -9.903254 -9.900225 -9.895407 -9.895119 -9.894232 -9.894179 -9.890290 -9.887567 -0.918712 -0.917944 -0.786845 -0.769520 -0.718609 -0.697348 -0.683131 -0.677084 -0.633335 -0.613772 -0.610511 -0.592801 -0.541154 -0.532181 -0.519714 -0.501036 -0.459691 -0.451055 -0.438773 -0.426230 -0.418003 -0.409746 -0.400242 -0.385277 -0.376055 -0.371916 -0.367754 -0.366646 -0.364413 -0.358171 -0.353536 -0.340036 -0.331854 -0.323500 -0.313330 -0.305119 -0.300932 -0.295138 -0.283236 -0.276122 -0.272266 -0.229174 -0.222903 -0.218802 -0.215072 -0.212419 -0.194081 -0.053989 -0.039861 -0.033300 -0.013148 0.046053 0.052671 0.083602 0.093207 0.094972 0.098482 0.102618 0.110609 0.113276 0.120757 0.144381 0.147717 0.151237 0.153969 0.155251 0.156080 0.158607 0.164034 0.171143 0.175973 0.176554 0.179965 0.195267 0.196638 0.201461 0.207861 0.211849 0.228989 0.241269 0.245735 0.247691 0.248415 0.254031 0.261565 0.266727 0.282530 0.292401 0.297239 0.300808 0.314986 0.320160 0.329019 0.333521 0.335616 0.350699 0.352368 0.358676 0.366067 0.368742 0.373893 0.385124 0.386379 0.395844 0.399003 0.403238 0.419823 0.421537 0.425237 0.429493 0.440405 0.450875 0.458477 0.469093 0.471787 0.475002 0.479919 0.485942 0.499023 0.508804 0.533950 0.567199 0.575652 0.584415 0.596810 0.609340 0.624867 0.635179 0.645963 0.652263 0.658966 0.661509 0.687947 0.713217 0.715215 0.740816 0.755203 0.774074 0.792834 0.808669 0.830093 0.845486 0.862637 0.869882 0.887560 0.892159 0.914524 0.946259 0.948366 0.961561 0.980413 0.995358 0.999582 1.005524 1.027204 1.041896 1.044773 1.047296 1.069412 1.082254 1.091370 1.100809 1.109853 1.121963 1.135798 1.172531 1.200147 1.213306 1.245356 1.248659 1.270136 1.295479 1.302867 1.316969 1.342575 1.364740 1.476815 1.489895 1.679700 1.700284 22.300835 22.452946 22.538619 22.582094 22.590940 22.596961 22.615444 22.627289 22.637267 22.662610 22.699612 22.714553 22.721562 22.733689 22.808425 22.819514 41.482307 41.493664 29.119278 29.118984 15.958567 15.958397 15.956049 15.953951 15.953994 15.953692 15.956226 15.954040 15.953765 15.954504 15.953454 15.953582 15.956041 15.954568 15.953510 15.956054 2.542153 2.534767 1.496110 1.495781 1.528704 1.588746 1.617298 1.529570 1.439586 1.587527 1.619840 1.606526 1.376844 1.505039 1.507012 1.469360 1.170359 1.582787 1.363642 1.362280 1.233466 1.288160 1.340489 1.383978 1.118574 1.088815 1.086520 1.085215 1.304888 1.400758 1.266989 1.201617 1.210733 1.416035 1.320501 1.327510 1.382147 1.478713 1.466449 1.922712 1.834527 1.311059 1.411059 1.581485 2.022253 1.740450 1.321570 1.505484 1.406170 1.470705 1.492679 1.439582 1.456622 1.641420 1.217590 1.358243 1.380022 1.101482 1.184821 1.441357 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85944 0.94934 0.91324 1.12262 1.17475 1.12469 0.35800 0.44361 0.36486 1.13242 0.85943 0.94800 0.92617 1.32101 0.99011 1.10662 0.51594 0.23917 0.42208 1.17436 0.81379 0.74875 0.49586 0.90309 0.89448 0.79831 -0.10927 -0.05949 0.15314 1.17435 0.81380 0.74851 0.48919 0.89805 0.90036 0.80075 -0.10584 -0.08108 0.17031 1.17439 0.81380 0.75067 0.44495 0.91333 0.87489 0.79600 -0.09979 -0.05446 0.14820 1.17437 0.81383 0.75224 0.42999 0.91711 0.87564 0.79593 -0.10833 -0.14271 0.15275 1.17439 0.81391 0.75317 0.56885 0.93280 0.90102 0.77821 0.06358 0.18994 0.21507 1.17438 0.81392 0.75330 0.56334 0.93134 0.90801 0.77459 0.07756 0.16031 0.21830 1.17438 0.81392 0.74794 0.57549 0.91906 0.89049 0.80492 0.17110 0.22345 0.25421 1.17438 0.81392 0.74961 0.58080 0.92080 0.89669 0.79827 0.16054 0.20545 0.24212 1.17442 0.81402 0.75720 0.39359 0.90036 0.88633 0.78567 -0.12920 -0.14283 0.11366 1.17442 0.81402 0.75757 0.39136 0.90042 0.89193 0.78057 -0.12742 -0.15913 0.12875 1.17438 0.81402 0.74926 0.56697 0.92384 0.89521 0.79554 0.07217 0.16738 0.22850 1.17439 0.81403 0.75082 0.56256 0.92315 0.90185 0.78745 0.11152 0.16712 0.23551 1.17438 0.81410 0.73519 0.73091 0.98045 0.79546 0.81868 0.26165 0.10981 0.10702 1.17439 0.81410 0.73455 0.74768 0.96449 0.80668 0.82200 0.24982 0.11672 0.12216 1.17419 0.81432 0.72333 0.73038 0.87229 0.93224 0.92664 0.15261 0.25045 0.23627 1.17419 0.81432 0.72348 0.72941 0.87293 0.93244 0.92578 0.15393 0.25038 0.23699 0.50945 0.18230 0.50973 0.19587 0.51677 0.24898 0.51647 0.24878 0.51613 0.25233 0.51627 0.25031 0.51622 0.27475 0.51469 0.24425 0.51656 0.27829 0.51404 0.26649 0.51152 0.26493 0.50741 0.25988 0.50818 0.26274 0.51048 0.26499 0.51009 0.26661 0.50674 0.25644 0.48873 0.17390 0.49006 0.16877 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 O O C C C 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 -0.442948 -0.460958 0.186985 0.191601 0.238007 0.339189 -0.390930 -0.375062 -0.574975 -0.542568 0.446784 0.447501 -0.387276 -0.428390 -0.527658 -0.552588 -0.812719 -0.813846 0.308259 0.294391 0.234250 0.234753 0.231535 0.233422 0.209036 0.241066 0.205149 0.219462 0.223548 0.232707 0.229084 0.224530 0.223296 0.236820 0.337372 0.341170 0.00000 -6.80292767e-01 -6.14907933e-01 6.30300830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7291 -1.5629 1.6021 2.8283 -88.1909 -102.4367 -106.8627 -1.6084 1.8775 -6.5887 10.9726 -3.2733 -7.6993 -1.6084 1.8775 -6.5887 -2.9217 -67.4833 -9.1365 -20.0168 13.0593 -10.4702 0.3177 -1.0056 7.7015 -15.9124 -4583.5680 -1690.9250 -356.6016 50.8085 12.6433 38.5737 -106.6598 19.4864 2.6299 -1049.9934 -897.4734 -326.0117 -8.9778 30.5332 6.7608 0 -769.9235451 6.175E-9 2.546E-5 8.1578388,-2.4335915,-5.7242473,-1.1957805,1.395851,-4.8985033 C01 [X(C16H18O2)] -0.6802928 -0.6149079 0.6303008 @ 0.000008800 0.000007796 0.000012915 -0.000023583 0.000054758 -0.000041744 -0.000042617 0.000013551 -0.000009159 0.000050609 -0.000029429 0.000020165 -0.000065385 0.000029291 0.000012694 0.000026760 -0.000004184 0.000018577 -0.000006528 -0.000029883 -0.000007826 0.000046556 0.000031624 -0.000019438 0.000036315 -0.000017425 -0.000032149 -0.000023474 0.000035316 -0.000002764 -0.000028943 0.000020450 0.000018022 0.000035671 -0.000024752 0.000011722 0.000032126 0.000000849 0.000027861 -0.000048390 -0.000017386 -0.000012596 0.000075939 0.000042706 -0.000034607 0.000001992 -0.000083254 -0.000020437 0.000016859 -0.000014801 -0.000008006 -0.000014492 -0.000015220 0.000006264 0.000001084 -0.000003078 -0.000013535 0.000002138 -0.000003918 -0.000006419 -0.000004393 0.000012605 0.000020774 0.000003389 -0.000010241 0.000025420 -0.000009115 -0.000009666 -0.000014935 0.000009004 0.000010761 -0.000012274 -0.000029336 -0.000009217 0.000000653 -0.000009811 -0.000021632 0.000022065 -0.000001465 0.000003406 0.000020681 -0.000003759 0.000011945 -0.000006630 -0.000000640 0.000020796 0.000021756 -0.000005628 0.000012006 -0.000024951 0.000004834 -0.000022166 -0.000006998 -0.000000771 0.000033405 0.000017594 -0.000003024 -0.000033526 0.000006388 0.000001661 0.000017506 -0.000026756 -0.000054557 0.000016529 -0.000010233 0.000022171 -0.000025518 0.000047907 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246701 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32385.inp" -scrdir="/scratch/" chk=000246701-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246701 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 16 16 12 12 12 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 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 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 0 0 0 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 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| 0.000149 0.000037 0.152993 0.028838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227758e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.9419326333 216 504 216 65 65 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 36 36 36 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.897322 0.000000 3.399350 3.659401 0.000000 3.681966 3.368156 1.499143 0.000000 2.499192 4.992180 1.430731 2.574706 0.000000 5.024802 2.436350 2.567360 1.431585 3.755586 0.000000 4.619611 3.164998 1.424261 2.521710 2.444726 3.135111 0.000000 3.179024 4.587296 2.527324 1.422627 3.159625 2.445276 3.654608 0.000000 3.312260 5.705263 2.462737 3.859798 1.420613 4.944415 2.794193 4.510303 0.000000 5.747959 3.221860 3.851680 2.461025 4.956029 1.416269 4.473885 2.796480 6.237496 0.000000 4.573084 5.431360 2.888342 4.386275 2.487101 5.286138 2.461199 5.243371 1.413942 6.657666 0.000000 5.469949 4.495462 4.381203 2.883690 5.308625 2.482198 5.212364 2.460566 6.678113 1.414817 7.263652 0.000000 5.091312 4.230779 2.473625 3.829603 2.832208 4.502012 1.408257 4.864235 2.419105 5.866909 1.418733 6.599493 0.000000 4.255787 5.039705 3.832167 2.470658 4.530790 2.829611 4.852333 1.409024 5.904978 2.420153 6.624960 1.417144 6.147933 0.000000 1.489407 6.016010 2.594769 3.078525 1.518436 4.269262 3.868863 3.133617 2.510632 5.193335 3.839884 5.258042 4.348046 4.325212 0.000000 6.015597 1.490887 3.050898 2.583706 4.220526 1.513493 3.113396 3.859161 5.124474 2.508900 5.191925 3.836241 4.282029 4.340675 4.997135 0.000000 5.701823 6.684254 4.407061 5.904806 3.879938 6.772895 3.856171 6.728552 2.560005 8.156640 1.518724 8.780692 2.558878 8.119613 5.064407 6.553519 0.000000 6.735974 5.604382 5.898607 4.401809 6.803338 3.872049 6.686491 3.856989 8.183966 2.556350 8.778469 1.518480 8.082990 2.559846 6.638566 5.059898 10.294461 0.000000 5.451211 2.326739 2.171133 2.699275 3.434658 2.890142 1.095631 3.862569 3.889779 4.107717 3.450269 4.962607 2.173015 4.839039 4.758200 2.724439 4.730762 6.346628 0.000000 2.315148 5.438871 2.719004 2.175356 2.926672 3.438503 3.887466 1.095554 4.170429 3.891922 5.027008 3.446993 4.882454 2.169957 2.709527 4.750938 6.430180 4.728606 4.305340 0.000000 3.344907 6.751771 3.450340 4.741644 2.171212 5.862360 3.893246 5.229903 1.099353 7.105506 2.170237 7.459174 3.417572 6.600325 2.668787 6.074809 2.760174 8.938890 4.988743 4.753157 0.000000 6.801815 3.227396 4.728529 3.446860 5.870899 2.164970 5.179771 3.894359 7.095409 1.097975 7.421352 2.172844 6.543260 3.418585 6.155525 2.669052 8.887481 2.758276 4.675402 4.989780 7.981350 0.000000 6.151309 4.401008 3.458572 4.689925 3.929394 5.181382 2.168649 5.757713 3.419568 6.510186 2.180262 7.323007 1.097316 6.973595 5.445264 4.769974 2.767334 8.762424 2.492662 5.828046 4.332403 7.083214 0.000000 4.414555 6.105412 4.694560 3.455092 5.213643 3.926342 5.751990 2.168035 6.559803 3.420393 7.362179 2.179294 6.983803 1.096853 4.800450 5.437350 8.819718 2.771227 5.789498 2.486047 7.156285 4.333861 7.827162 0.000000 2.127924 6.769253 3.440812 4.071007 2.166345 5.146995 4.576084 4.217581 2.637717 6.100940 4.034342 6.229457 4.810717 5.353382 1.109070 5.688326 5.030321 7.578811 5.539383 3.794766 2.378622 7.000307 5.886161 5.797725 0.000000 2.052897 5.741217 2.772370 2.729173 2.186849 3.720896 4.167346 2.695808 3.409547 4.457267 4.638071 4.476693 4.913585 3.664611 1.100361 4.565339 5.956201 5.792463 4.887441 2.558966 3.681017 5.386196 5.994401 4.177303 1.798099 0.000000 6.758496 2.129723 4.042988 3.419491 5.096027 2.154818 4.202940 4.548065 6.030391 2.628473 6.165290 4.016131 5.317388 4.782336 5.687734 1.109522 7.491569 5.015482 3.813188 5.510837 6.912771 2.387317 5.776885 5.853806 6.301674 5.104151 0.000000 5.688294 2.139141 2.678962 2.732195 3.623675 2.171809 2.702392 4.118669 4.348105 3.396456 4.399524 4.610257 3.644703 4.870218 4.502890 1.107906 5.698708 5.933441 2.639759 4.837402 5.252748 3.684795 4.195381 5.945866 5.042985 4.217592 1.805029 0.000000 5.601122 7.520571 4.921304 6.404331 4.091507 7.359871 4.641275 7.117373 2.672106 8.725171 2.181289 9.272287 3.475614 8.522954 5.009651 7.219959 1.103706 10.786944 5.606803 6.712456 2.409129 9.498462 3.835749 9.156935 4.758760 5.976140 8.112186 6.313191 0.000000 6.122716 7.112367 4.915000 6.376747 4.505378 7.294423 4.235610 7.102786 3.266738 8.641936 2.178627 9.197269 2.913413 8.481392 5.708654 7.154685 1.106665 10.690372 5.005823 6.737113 3.494792 9.398201 2.882391 9.125520 5.781992 6.635146 8.154224 6.402183 1.784372 0.000000 6.595166 6.664162 4.921441 6.393179 4.553116 7.071726 4.196909 7.375040 3.319598 8.482563 2.180912 9.253110 2.855444 8.733548 5.790668 6.613950 1.106027 10.761390 4.942303 7.206127 3.567712 9.106842 2.775175 9.515518 5.713497 6.588288 7.482392 5.703299 1.785441 1.778349 0.000000 6.667752 6.574999 6.395457 4.924046 7.128738 4.638891 7.324801 4.107429 8.533471 3.438184 9.257765 2.180085 8.689820 2.713153 6.748868 5.928750 10.767969 1.104081 7.103092 4.799519 9.194331 3.768415 9.441420 2.502361 7.658099 5.882498 5.914178 6.710555 11.177229 11.159135 11.313439 0.000000 7.427498 5.701570 6.408697 4.923774 7.324623 4.137811 7.165990 4.604043 8.700481 2.742181 9.282791 2.182270 8.565447 3.419747 7.157712 5.091016 10.797332 1.104672 6.788674 5.545697 9.454068 2.546570 9.223211 3.742905 8.022165 6.233143 4.804859 5.996772 11.291784 11.268234 11.179989 1.787904 0.000000 7.372561 5.728986 6.348660 4.891967 7.370156 4.342189 6.965427 4.368089 8.702763 3.060155 9.171247 2.176270 8.359621 3.117932 7.353940 5.466859 10.669104 1.107576 6.493016 5.208565 9.521167 3.150654 8.941151 3.256970 8.352047 6.599308 5.485713 6.421084 11.238762 10.972493 11.131515 1.781382 1.780165 0.000000 0.991697 7.258795 3.640448 4.216453 2.615712 5.616774 4.648685 3.829897 3.023139 6.451312 4.201422 6.230388 4.875249 4.995930 2.026838 6.511775 5.161191 7.530015 5.551262 2.893392 2.928324 7.511116 5.885458 5.150103 2.446678 2.875245 7.343915 6.109270 5.001035 5.473471 6.138387 7.495816 8.263369 8.087504 0.000000 7.651555 0.992375 4.342264 4.232999 5.580530 3.294833 3.693885 5.514731 6.136826 4.059476 5.727832 5.393495 4.525724 5.991283 6.662006 2.035446 6.845558 6.441637 2.905092 6.343930 7.158932 3.899777 4.533888 7.066657 7.314442 6.419372 2.372443 2.409309 7.706338 7.308386 6.663215 7.436155 6.428488 6.568924 7.981359 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36OOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s7s11;s8s12;s1s5;s2s6;s11;s12;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6659025 0.2742671 0.2067368 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= 10440 NPrTT= 53082 LenC2= 9424 LenP2D= 30674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.71D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.615203202443 -769.705609074863 -0.090405872420 -769.896945733613 -0.191336658750 -769.914109739340 -0.017164005727 -769.922307223785 -0.008197484445 -769.923459643982 -0.001152420197 -769.923488548903 -0.000028904921 -769.923496274296 -0.000007725393 -769.923518178947 -0.000021904651 -769.923518478586 -0.000000299639 -769.923518465376 0.000000013210 -769.923518643104 -0.000000177728 -769.923518650583 -0.000000007479 -769.923518650831 -0.000000000248 -769.923518650859 -0.000000000028 -769.923518650879 -0.000000000021 -769.923518651 16 7.659786620455e+02 -4.313341481515e+03 1.517497368186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 5.13D+02 1.51D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 9.31D+01 2.09D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 3.95D-01 6.31D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.10D-04 8.18D-04. 69 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.00D-08 7.13D-06. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 6.77D-13 7.09D-08. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 7.10D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.925 11.479 183.970 -0.425 1.311 110.552 449.231 17.574 360.483 -0.067 0.256 194.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2673.200S 2018-01-29T14:28:56.000+01:00 -18.75793 -18.75582 -9.94333 -9.94047 -9.91542 -9.91260 -9.91217 -9.90871 -9.90861 -9.90756 -9.90325 -9.90022 -9.89541 -9.89512 -9.89423 -9.89418 -9.89029 -9.88757 -0.91871 -0.91795 -0.78684 -0.76952 -0.71861 -0.69735 -0.68313 -0.67708 -0.63333 -0.61377 -0.61051 -0.59280 -0.54115 -0.53218 -0.51971 -0.50103 -0.45969 -0.45106 -0.43877 -0.42623 -0.41800 -0.40975 -0.40024 -0.38528 -0.37605 -0.37192 -0.36775 -0.36665 -0.36441 -0.35817 -0.35354 -0.34004 -0.33185 -0.32350 -0.31333 -0.30512 -0.30093 -0.29514 -0.28324 -0.27612 -0.27227 -0.22918 -0.22291 -0.21880 -0.21507 -0.21242 -0.19408 -0.05399 -0.03986 -0.03330 -0.01315 0.04605 0.05267 0.08360 0.09321 0.09497 0.09848 0.10262 0.11061 0.11328 0.12076 0.14438 0.14772 0.15124 0.15397 0.15525 0.15608 0.15861 0.16404 0.17115 0.17597 0.17655 0.17996 0.19526 0.19664 0.20146 0.20786 0.21185 0.22899 0.24127 0.24574 0.24769 0.24842 0.25404 0.26156 0.26672 0.28253 0.29240 0.29724 0.30082 0.31498 0.32016 0.32902 0.33353 0.33562 0.35071 0.35238 0.35868 0.36607 0.36874 0.37390 0.38513 0.38638 0.39585 0.39901 0.40325 0.41984 0.42155 0.42529 0.42950 0.44042 0.45089 0.45847 0.46909 0.47179 0.47499 0.47992 0.48595 0.49904 0.50881 0.53395 0.56719 0.57565 0.58442 0.59681 0.60933 0.62487 0.63518 0.64596 0.65228 0.65897 0.66152 0.68796 0.71322 0.71521 0.74082 0.75521 0.77407 0.79284 0.80867 0.83009 0.84548 0.86263 0.86988 0.88756 0.89216 0.91452 0.94626 0.94837 0.96155 0.98041 0.99536 0.99959 1.00553 1.02721 1.04190 1.04478 1.04730 1.06941 1.08225 1.09137 1.10081 1.10985 1.12197 1.13580 1.17252 1.20012 1.21330 1.24535 1.24866 1.27014 1.29547 1.30286 1.31696 1.34257 1.36473 1.47682 1.48989 1.67971 1.70029 22.30084 22.45295 22.53862 22.58210 22.59094 22.59696 22.61545 22.62729 22.63727 22.66261 22.69961 22.71455 22.72156 22.73369 22.80843 22.81952 41.48231 41.49366 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 O O C C C 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 -0.442952 -0.460976 0.186973 0.191642 0.238014 0.339287 -0.390900 -0.375135 -0.574919 -0.542623 0.446725 0.447535 -0.387271 -0.428425 -0.527636 -0.552576 -0.812730 -0.813831 0.308251 0.294398 0.234229 0.234751 0.231528 0.233428 0.209037 0.241048 0.205140 0.219451 0.223556 0.232720 0.229092 0.224529 0.223291 0.236805 0.337374 0.341170 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 16 17 18 O O C C C C C C C C C C C C C C C C -0.105577 -0.119805 0.186973 0.191642 0.238014 0.339287 -0.082649 -0.080737 -0.340689 -0.307872 0.446725 0.447535 -0.155743 -0.194998 -0.077551 -0.127985 -0.127361 -0.129207 0.00000 6.51972412e-01 6.52013358e-01 6.22921899e-01 2.68925044e+02 1.14787611e+01 1.83969540e+02 -4.25078082e-01 1.31063287e+00 1.10551985e+02 -10.4853 -5.2106 -0.0005 -0.0001 0.0006 6.8812 12.3986 33.3741 43.5174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0206 33.3207 43.5067 59.4763 72.0738 106.1280 113.6757 133.6728 138.0241 170.3046 200.3185 228.3612 256.4389 275.0229 281.3587 293.8904 301.6270 333.6006 372.5317 378.7475 417.9316 439.8039 477.6406 519.1945 523.2542 543.9137 577.3709 613.5651 618.6717 645.2905 711.2807 718.8065 763.5555 779.1642 839.7294 853.4187 884.2028 893.1394 906.1791 916.5768 931.8340 938.8102 960.3116 972.3136 986.1569 988.2926 994.6281 1010.0703 1017.5354 1046.2869 1047.2116 1117.8100 1125.7546 1158.8449 1166.1233 1186.0175 1199.4378 1202.3536 1243.4707 1250.7086 1283.8058 1293.2318 1297.7425 1309.0833 1356.9724 1367.1775 1375.6423 1395.4470 1397.3435 1397.8447 1404.1431 1418.7014 1470.0143 1471.3579 1472.0308 1475.4667 1476.2916 1479.6543 1487.8127 1515.0652 1561.0072 1577.7310 1619.5697 1623.9973 2959.7499 2974.4423 2975.6572 2976.3069 3017.5805 3054.0749 3055.2692 3081.9446 3084.1076 3095.0806 3099.2673 3110.9003 3116.8194 3120.5198 3142.8207 3143.3919 3537.7540 3550.2792 1.0167 1.2036 2.9027 3.9523 3.6824 4.3537 4.6675 5.1998 4.5624 3.7149 3.7117 3.7787 1.1746 3.1621 2.0702 2.6616 3.1001 1.6031 3.5752 3.1035 2.4910 2.8414 4.1150 5.1453 3.9372 4.0564 2.9887 4.3500 4.7905 4.3074 4.8864 4.9973 4.4934 4.4865 1.3033 1.3675 2.1643 1.6571 2.2041 2.5688 3.7383 3.2662 1.7397 1.5364 1.3489 1.3810 6.1030 1.6044 1.5882 1.5492 1.5584 1.9384 1.6658 1.1964 1.2846 1.6148 1.1251 1.4476 2.1962 1.9040 2.2306 1.6835 1.3761 1.4291 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