Gaussian 09 GINC-KIMIK2068 CBGUSER 000155998 EM64L-G09RevD.01 30-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 236.13609999999989 0 1 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18386.inp" -scrdir="/scratch/" chk=000155998.chk nprocshared=4 mem=3GB #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 000155998 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 6 7 11 13 14 15 16 17 18 46 8 9 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 16 38 39 40 41 18 42 43 44 45 1.4281 1.4188 1.4237 1.4202 1.4224 1.4207 1.4224 1.4208 1.4223 0.9726 1.528 1.5271 1.528 1.5234 1.5211 1.095 1.0917 1.0977 1.0955 1.0961 1.0961 1.0949 1.0991 1.1002 1.0852 1.0967 1.0963 1.0966 1.0853 1.0992 1.5167 1.0955 1.0963 1.0962 1.0955 1.5165 1.0962 1.0956 1.0963 1.0954 1.5166 1.0955 1.0962 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 11 14 16 18 1 1 1 8 8 9 1 1 1 11 11 12 6 6 6 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 2 2 2 7 7 29 7 7 7 31 31 32 2 2 2 14 14 34 3 3 3 13 13 36 3 3 3 16 16 38 4 4 4 15 15 40 4 4 4 18 18 42 5 5 5 17 17 44 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 7 13 15 17 46 8 9 10 9 10 10 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 111.2833 111.4432 111.4948 111.4954 107.4709 108.5631 107.5329 108.5505 110.5928 110.8932 110.6012 108.2773 108.8735 113.1368 111.4681 103.081 111.8787 114.92 110.1096 111.8898 103.7285 108.7264 106.8812 110.7061 110.7965 111.9554 106.3261 108.4709 108.3831 110.5116 107.5002 122.9344 104.5307 106.9424 102.7501 108.9515 108.4669 110.1084 109.5216 110.7218 109.0342 111.2576 120.6857 108.035 107.6565 105.2853 102.5835 109.0385 109.9468 108.9309 109.8688 109.674 109.3645 109.0418 108.9259 109.8612 109.68 109.9271 109.3869 109.0442 108.9114 109.941 109.7346 109.8398 109.3529 109.0413 108.9471 109.8464 109.6649 109.9447 109.3786 109.0452 110.0552 108.8587 109.9133 109.6064 109.3433 109.0401 108.6457 107.769 111.0895 111.1789 109.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 7 6 6 6 13 13 13 11 11 11 15 15 15 14 14 14 17 17 17 16 16 16 46 46 46 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 2 2 2 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 4 4 4 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 8 9 10 11 12 19 7 29 30 14 34 35 13 36 37 16 38 39 15 40 41 18 42 43 17 44 45 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 3 36 37 3 36 37 3 36 37 4 40 41 4 40 41 4 40 41 5 44 45 5 44 45 5 44 45 -90.6275 149.6896 30.0037 -178.6526 59.9992 -65.054 -179.1418 61.7036 -57.5333 179.9981 -59.4901 60.3369 179.0408 59.3733 -60.4264 -179.9967 60.2768 -59.5205 179.0367 59.3753 -60.4182 -179.9969 59.3656 -60.4563 -57.9636 -179.1742 62.8292 97.7672 -145.5672 -26.857 -144.4801 -27.8144 90.8958 -21.4034 95.2622 -146.0276 59.7661 -57.9453 -179.0651 -58.6162 -176.3276 62.5526 178.1378 60.4265 -60.6934 59.3732 172.879 -68.4378 178.5514 -67.9428 50.7405 -58.3768 55.129 173.8123 -58.5071 59.9878 -179.7419 61.2254 179.7203 -60.0094 -178.6111 -60.1162 60.1541 48.2752 -79.2639 163.3724 -71.104 161.357 43.9932 174.0614 46.5224 -70.8414 -60.8813 58.318 178.6263 178.559 -62.2417 58.0666 58.3185 177.5178 -62.1739 -60.8857 58.3301 178.6296 58.33 177.5458 -62.1547 178.576 -62.2082 58.0913 59.1307 178.8396 -59.5509 179.8552 -60.4359 61.1735 -59.9451 59.7638 -178.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11394 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.20D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00233 0.00256 0.00384 0.00413 0.00462 0.00505 0.00561 0.00651 0.00925 0.01051 0.01290 0.01448 0.01601 0.02414 0.03112 0.04534 0.04603 0.04685 0.04918 0.05196 0.05344 0.05465 0.05505 0.05558 0.05598 0.05600 0.05646 0.05692 0.05731 0.05764 0.05821 0.05897 0.05943 0.05974 0.06032 0.06076 0.06136 0.06243 0.06366 0.06658 0.07560 0.07882 0.08230 0.08854 0.11017 0.11110 0.11264 0.11445 0.11727 0.11814 0.12028 0.13501 0.13646 0.13684 0.13856 0.14210 0.14624 0.14851 0.15840 0.15941 0.15962 0.15976 0.16004 0.16012 0.16025 0.16091 0.16138 0.16259 0.16344 0.16672 0.17147 0.17264 0.20286 0.20786 0.21281 0.21936 0.22564 0.22645 0.23788 0.25015 0.25376 0.28850 0.29345 0.29562 0.29811 0.30235 0.30739 0.30931 0.31474 0.33228 0.33452 0.33685 0.33798 0.33863 0.33972 0.34034 0.34071 0.34075 0.34095 0.34106 0.34112 0.34122 0.34132 0.34147 0.34182 0.34183 0.34208 0.34226 0.34259 0.34302 0.34329 0.34405 0.34569 0.34671 0.35020 0.35322 0.35549 0.36171 0.37414 0.39297 0.41481 0.41770 0.42043 0.42282 0.42625 0.44003 0.45737 0.53443 0.58115 0.69570 1.52744 RFO step: Lambda=-4.39408110D-08. 1 2 0.00119422 0.00000097 0.00000032 0.00000002 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 R38 R39 R40 R41 R42 R43 R44 R45 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82723 2.79489 2.77675 2.75586 2.77241 2.76987 2.77519 2.78650 2.76060 1.90767 2.92800 2.91798 2.92185 2.89809 2.91431 2.10285 2.08341 2.09129 2.08617 2.08597 2.08621 2.08890 2.08879 2.08878 2.08824 2.09822 2.10102 2.08288 2.08653 2.08951 2.87861 2.10266 2.10223 2.09750 2.09934 2.88995 2.09701 2.10295 2.09360 2.09556 2.90701 2.09028 2.09885 2.09166 2.09972 2.10005 1.97082 2.00944 2.02703 1.89685 1.92195 1.78685 1.96271 1.91633 1.94414 1.92575 1.83529 2.01019 1.90155 1.95328 1.84843 1.90720 1.95359 1.92661 1.91116 1.88743 1.88906 1.89466 1.91423 1.92583 1.93651 1.88606 1.89842 1.90184 1.93458 1.91031 1.95955 1.88432 1.89612 1.87658 1.91392 1.92753 1.89821 1.90229 1.90178 1.91994 1.91849 1.94472 1.91256 1.90591 1.88521 1.89584 1.87333 1.93555 1.93950 1.91626 1.90764 1.89151 1.87256 1.91713 1.91857 1.91788 1.92944 1.90807 1.89802 1.91636 1.91586 1.92252 1.90756 1.90350 1.94328 1.94218 1.87364 1.91566 1.88723 1.90009 1.98983 1.81822 1.92755 1.91412 1.91001 1.90079 1.98064 1.84966 1.94550 1.89236 1.89975 1.89297 -1.52801 2.71794 0.65136 -2.91700 1.20756 -0.94206 -3.09685 1.08968 -1.01879 2.74093 -1.44913 0.65601 3.08396 0.99985 -1.10036 -2.93029 1.24822 -0.84417 2.06635 -0.07690 -2.15437 -1.43439 2.76294 0.72446 -1.28234 2.92617 0.87003 1.21816 -2.96167 -0.87676 -3.11034 -1.00699 1.07792 -0.97182 1.13153 -3.06674 0.96013 -1.11564 3.05786 -1.08113 3.12628 1.01660 3.05267 0.97690 -1.13278 0.93952 3.01606 -1.18461 3.10667 -1.09998 0.98254 -1.04342 1.03312 3.11564 -1.37107 0.74090 2.83625 0.82337 2.93534 -1.25249 2.90010 -1.27111 0.82424 0.84279 -1.27249 2.91203 -1.25212 2.91578 0.81711 2.98940 0.87412 -1.22455 -1.22331 0.86033 2.96795 2.95450 -1.24505 0.86257 0.88189 2.96553 -1.21004 -1.24627 0.91213 2.98265 0.85461 3.01300 -1.19966 2.94564 -1.17915 0.89137 1.30771 -2.92550 -0.86954 -2.94469 -0.89470 1.16126 -0.86059 1.18939 -3.03783 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00009 -0.00001 0.00002 0.00005 -0.00012 -0.00003 -0.00013 -0.00019 -0.00022 -0.00026 -0.00030 -0.00027 -0.00035 -0.00043 -0.00034 0.00126 0.00134 0.00135 0.00001 -0.00004 -0.00005 0.00006 0.00009 0.00015 -0.00056 -0.00063 -0.00059 -0.00025 -0.00020 -0.00007 0.00015 0.00004 0.00007 -0.00042 -0.00036 -0.00035 -0.00036 -0.00030 -0.00029 -0.00032 -0.00025 -0.00025 -0.00036 -0.00036 -0.00040 -0.00035 -0.00034 -0.00038 -0.00037 -0.00037 -0.00040 -0.00009 -0.00008 -0.00008 -0.00021 -0.00020 -0.00020 -0.00014 -0.00013 -0.00013 -0.00018 -0.00014 -0.00019 -0.00012 -0.00008 -0.00012 -0.00010 -0.00006 -0.00011 -0.00032 -0.00036 -0.00036 -0.00040 -0.00044 -0.00044 -0.00041 -0.00045 -0.00045 -0.00002 0.00004 -0.00001 -0.00006 -0.00001 -0.00006 -0.00010 -0.00005 -0.00010 0.00018 0.00024 0.00027 0.00015 0.00021 0.00024 0.00004 0.00010 0.00013 0.00048 0.00055 0.00048 0.00043 0.00049 0.00043 0.00037 0.00044 0.00038 0.00005 0.00007 -0.00006 -0.00005 0.00008 -0.00003 -0.00008 0.00004 0.00002 -0.00005 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00001 0.00005 0.00000 0.00004 0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00017 0.00011 0.00011 0.00002 -0.00008 0.00007 -0.00002 0.00006 -0.00002 0.00000 0.00003 0.00003 -0.00012 -0.00001 0.00003 0.00004 -0.00010 0.00005 0.00003 0.00007 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00011 0.00001 -0.00011 0.00000 0.00007 0.00006 0.00003 -0.00011 -0.00006 -0.00003 0.00007 -0.00007 0.00007 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00008 0.00005 0.00008 -0.00006 0.00011 0.00000 -0.00007 -0.00006 0.00016 0.00004 -0.00007 -0.00004 -0.00003 -0.00008 0.00004 -0.00003 0.00002 -0.00006 0.00009 -0.00009 0.00009 -0.00005 0.00001 0.00012 -0.00018 0.00001 -0.00030 -0.00037 -0.00040 -0.00032 -0.00035 -0.00033 -0.00037 -0.00050 -0.00036 0.00173 0.00183 0.00183 0.00124 0.00121 0.00115 -0.00039 -0.00040 -0.00036 -0.00084 -0.00093 -0.00082 -0.00048 -0.00042 -0.00031 0.00025 0.00008 0.00009 -0.00099 -0.00093 -0.00091 -0.00092 -0.00086 -0.00084 -0.00089 -0.00083 -0.00080 -0.00024 -0.00025 -0.00027 -0.00021 -0.00022 -0.00024 -0.00023 -0.00024 -0.00027 0.00007 0.00011 0.00010 -0.00006 -0.00003 -0.00003 0.00001 0.00004 0.00003 -0.00032 -0.00024 -0.00030 -0.00027 -0.00019 -0.00025 -0.00021 -0.00013 -0.00020 -0.00059 -0.00068 -0.00069 -0.00065 -0.00074 -0.00075 -0.00069 -0.00078 -0.00079 0.00012 0.00013 0.00017 0.00002 0.00002 0.00006 0.00001 0.00001 0.00005 -0.00003 0.00011 -0.00003 -0.00005 0.00008 -0.00005 -0.00017 -0.00003 -0.00016 0.00106 0.00113 0.00111 0.00101 0.00109 0.00107 0.00093 0.00100 0.00098 2.82729 2.79496 2.77669 2.75581 2.77249 2.76984 2.77512 2.78654 2.76063 1.90762 2.92797 2.91802 2.92184 2.89808 2.91431 2.10284 2.08337 2.09128 2.08618 2.08596 2.08622 2.08891 2.08879 2.08876 2.08823 2.09823 2.10106 2.08289 2.08654 2.08951 2.87857 2.10270 2.10226 2.09750 2.09933 2.88999 2.09701 2.10299 2.09361 2.09560 2.90694 2.09031 2.09884 2.09166 2.09972 2.10000 1.97065 2.00955 2.02715 1.89687 1.92187 1.78692 1.96268 1.91640 1.94412 1.92575 1.83532 2.01022 1.90143 1.95326 1.84846 1.90724 1.95349 1.92666 1.91119 1.88751 1.88902 1.89464 1.91423 1.92584 1.93650 1.88607 1.89839 1.90186 1.93459 1.91030 1.95953 1.88435 1.89611 1.87660 1.91391 1.92754 1.89819 1.90239 1.90179 1.91983 1.91849 1.94479 1.91262 1.90594 1.88509 1.89578 1.87330 1.93562 1.93943 1.91633 1.90760 1.89150 1.87256 1.91712 1.91857 1.91791 1.92936 1.90812 1.89810 1.91630 1.91597 1.92252 1.90749 1.90344 1.94344 1.94223 1.87357 1.91563 1.88721 1.90001 1.98987 1.81819 1.92757 1.91407 1.91010 1.90071 1.98074 1.84961 1.94551 1.89248 1.89957 1.89298 -1.52831 2.71757 0.65096 -2.91732 1.20721 -0.94239 -3.09721 1.08918 -1.01915 2.74266 -1.44730 0.65784 3.08520 1.00106 -1.09922 -2.93068 1.24781 -0.84453 2.06551 -0.07783 -2.15518 -1.43487 2.76252 0.72415 -1.28210 2.92625 0.87012 1.21717 -2.96260 -0.87767 -3.11126 -1.00785 1.07709 -0.97270 1.13071 -3.06754 0.95989 -1.11589 3.05759 -1.08134 3.12606 1.01636 3.05244 0.97666 -1.13304 0.93959 3.01617 -1.18451 3.10661 -1.10001 0.98251 -1.04342 1.03316 3.11567 -1.37139 0.74066 2.83595 0.82310 2.93516 -1.25274 2.89989 -1.27124 0.82404 0.84220 -1.27317 2.91133 -1.25277 2.91504 0.81636 2.98871 0.87333 -1.22534 -1.22318 0.86046 2.96811 2.95452 -1.24503 0.86263 0.88190 2.96554 -1.20999 -1.24630 0.91223 2.98262 0.85456 3.01309 -1.19971 2.94546 -1.17919 0.89120 1.30877 -2.92436 -0.86842 -2.94367 -0.89362 1.16232 -0.85966 1.19039 -3.03685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.005342 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159473e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 6 7 11 13 14 15 16 17 18 46 8 9 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 16 38 39 40 41 18 42 43 44 45 1.4961 1.479 1.4694 1.4583 1.4671 1.4658 1.4686 1.4746 1.4608 1.0095 1.5494 1.5441 1.5462 1.5336 1.5422 1.1128 1.1025 1.1067 1.104 1.1038 1.104 1.1054 1.1053 1.1053 1.105 1.1103 1.1118 1.1022 1.1041 1.1057 1.5233 1.1127 1.1125 1.11 1.1109 1.5293 1.1097 1.1128 1.1079 1.1089 1.5383 1.1061 1.1107 1.1069 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 6 11 14 16 18 1 1 1 8 8 9 1 1 1 11 11 12 6 6 6 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 2 2 2 7 7 29 7 7 7 31 31 32 2 2 2 14 14 34 3 3 3 13 13 36 3 3 3 16 16 38 4 4 4 15 15 40 4 4 4 18 18 42 5 5 5 17 17 44 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 7 13 15 17 46 8 9 10 9 10 10 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 120.3239 112.9197 115.1325 116.1405 108.6817 110.1196 102.3792 112.4547 109.7977 111.3908 110.3375 105.1546 115.1753 108.9505 111.9145 105.9074 109.2746 111.9323 110.3867 109.5012 108.1419 108.235 108.5559 109.6772 110.3422 110.954 108.0635 108.7713 108.9675 110.8434 109.4526 112.274 107.9636 108.6399 107.5203 109.6594 110.4395 108.7594 108.9929 108.964 110.0045 109.9216 111.4243 109.5816 109.2003 108.0144 108.6238 107.3337 110.8989 111.125 109.7935 109.2996 108.3753 107.29 109.8436 109.9257 109.8861 110.5487 109.3244 108.7487 109.7994 109.7706 110.1524 109.2952 109.0623 111.342 111.279 107.3515 109.7595 108.1306 108.8673 114.0087 104.1762 110.4405 109.6712 109.4356 108.9074 113.4825 105.9776 111.4687 108.4241 108.8477 108.459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 6 6 6 13 13 13 11 11 11 15 15 15 14 14 14 17 17 17 16 16 16 46 46 46 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 2 2 2 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 4 4 4 42 42 42 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 9 10 11 12 19 7 29 30 14 34 35 13 36 37 16 38 39 15 40 41 18 42 43 17 44 45 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 3 36 37 3 36 37 3 36 37 4 40 41 4 40 41 4 40 41 5 44 45 5 44 45 5 44 -87.5487 155.7267 37.3202 -167.1316 69.188 -53.976 -177.4362 62.4342 -58.3722 157.0436 -83.0292 37.5868 176.6981 57.2871 -63.0462 -167.8932 71.5175 -48.3675 118.3928 -4.406 -123.4361 -82.1844 158.3048 41.5087 -73.4729 167.657 49.8491 69.7955 -169.6914 -50.2347 -178.2094 -57.6963 61.7605 -55.681 64.8321 -175.7111 55.0113 -63.9217 175.2027 -61.9444 179.1227 58.247 174.9052 55.9723 -64.9034 53.8307 172.8077 -67.8729 177.999 -63.024 56.2954 -59.7836 59.1934 178.5128 -78.5568 42.4506 162.5053 47.1755 168.1828 -71.7624 166.1635 -72.8292 47.2255 48.2885 -72.9083 166.8468 -71.7415 167.0618 46.8168 171.2801 50.0833 -70.1616 -70.0903 49.2934 170.0509 169.2804 -71.3359 49.4215 50.5288 169.9126 -69.33 -71.4057 52.2611 170.8933 48.9655 172.6324 -68.7355 168.7726 -67.5606 51.0715 74.9261 -167.6186 -49.8207 -168.7181 -51.2628 66.535 -49.3081 68.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 236.13609999999989 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0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999850 0.000000 5.751895 2.881395 0.000000 8.098565 5.558683 3.002057 0.000000 5.368366 3.375180 2.684651 3.173542 0.000000 1.496107 4.445445 7.091423 9.279136 6.509327 0.000000 1.478990 2.455060 4.912804 6.952863 4.033127 2.580718 0.000000 2.496769 4.921415 7.232666 9.276185 6.783280 1.549433 3.360463 0.000000 2.369215 5.203482 7.997647 10.436226 7.728149 1.544127 3.746974 2.530963 0.000000 2.529052 5.290312 7.831752 9.710468 6.726751 1.546177 2.966200 2.557140 2.536639 0.000000 2.392752 1.469394 3.987851 6.289689 3.531610 3.811942 1.533602 4.659732 4.626948 4.321771 0.000000 2.550737 2.837004 4.547816 6.182310 3.458711 3.269438 1.542184 3.365161 4.676345 3.621811 2.548663 0.000000 4.301466 1.458339 2.408570 5.240731 3.640013 5.784747 3.779552 6.332059 6.365541 6.612293 2.440270 4.206256 0.000000 5.333165 2.402269 1.467098 4.411974 3.766564 6.742500 4.812074 6.990928 7.396206 7.671399 3.707117 4.808726 1.523293 0.000000 6.931898 4.191001 1.465752 2.475911 3.575574 8.182503 6.142113 8.103918 9.123010 8.972976 5.374790 5.528049 3.767441 2.475361 0.000000 7.437355 4.963384 2.434775 1.468568 3.273494 8.566503 6.459662 8.388560 9.694042 9.170459 5.923051 5.569832 4.815801 3.779018 1.529295 0.000000 7.808475 5.587830 3.604113 1.474552 2.508274 8.903886 6.506293 8.983258 10.162532 9.107905 5.991297 5.710372 5.491201 5.036373 3.567758 2.497820 0.000000 6.770085 4.628103 3.259162 2.527172 1.460848 7.924094 5.408514 8.232365 9.127101 8.049672 4.775552 4.888145 4.544772 4.496762 3.840506 3.279861 1.538322 0.000000 2.120057 3.373183 5.686945 7.469647 4.369644 2.813281 1.112782 3.816928 3.965212 2.596755 2.127371 2.179354 4.545985 5.684563 6.953063 7.147861 6.829945 5.621473 0.000000 2.856027 4.853221 6.872411 8.631401 6.184541 2.211860 3.229267 1.102492 3.506895 2.799067 4.621275 2.770796 6.304922 6.853335 7.663118 7.764951 8.263106 7.606759 3.661669 0.000000 3.452172 6.018149 8.327462 10.316109 7.823864 2.195471 4.367830 1.106662 2.759989 2.850068 5.703394 4.376212 7.418820 8.079137 9.163694 9.411580 9.992788 9.262582 4.674359 1.788851 0.000000 2.665285 4.662689 6.887547 9.103483 6.854351 2.182084 3.660083 1.103956 2.778718 3.507604 4.709814 3.633340 5.997379 6.513996 7.676607 8.099616 8.987439 8.313876 4.361956 1.787710 1.794711 0.000000 2.544809 4.964000 7.698928 10.300671 7.804522 2.179604 4.023492 2.781525 1.103847 3.493170 4.676621 4.890575 6.032940 6.953671 8.761649 9.465129 10.183829 9.213918 4.494346 3.803470 3.119011 2.572334 0.000000 2.633132 5.308503 8.179554 10.649439 7.840609 2.188213 3.865587 3.497182 1.103975 2.751611 4.531967 5.063455 6.333993 7.525839 9.410812 10.027640 10.329294 9.173179 3.894576 4.364908 3.775399 3.791840 1.786885 0.000000 3.363919 6.253032 9.002607 11.373641 8.658248 2.197056 4.673944 2.771181 1.105397 2.834177 5.677528 5.453433 7.448616 8.434543 10.079656 10.595603 11.067781 10.068100 4.797198 3.787052 2.538637 3.127118 1.796016 1.798321 0.000000 2.756391 5.351666 7.969791 9.888942 6.806445 2.197419 3.076172 3.521402 2.790920 1.105339 4.176825 4.072710 6.538073 7.751926 9.218263 9.474639 9.243550 8.051310 2.448067 3.815348 3.861708 4.353363 3.777444 2.547294 3.209009 0.000000 3.469346 6.331157 8.867950 10.714692 7.761722 2.179619 4.048326 2.819741 2.764786 1.105334 5.413207 4.569498 7.666936 8.695610 9.965046 10.133629 10.098084 9.082930 3.687191 3.157494 2.664641 3.834521 3.794578 3.068555 2.609426 1.788059 0.000000 2.885488 5.229273 7.505408 9.098812 6.116819 2.215182 2.807933 2.809168 3.515769 1.105047 4.271278 3.080449 6.586593 7.552581 8.586344 8.612039 8.395668 7.400356 2.334624 2.598534 3.202569 3.805977 4.362516 3.787748 3.840462 1.795467 1.782782 0.000000 2.476719 2.128724 4.742486 7.192137 4.526063 3.864380 2.166365 4.957080 4.327036 4.402868 1.110332 3.491910 2.733908 4.183452 6.161602 6.858599 6.942899 5.662875 2.534549 5.143706 5.927457 4.986382 4.349393 4.010800 5.411086 4.054671 5.450276 4.600090 0.000000 3.348461 2.108558 3.859379 5.767479 2.866566 4.653927 2.167089 5.501320 5.567418 4.880386 1.111811 2.883458 2.676730 3.880515 5.268281 5.649561 5.300128 3.948193 2.358410 5.312255 6.528850 5.656458 5.721424 5.397670 6.585080 4.638860 5.985218 4.651033 1.820324 0.000000 2.739755 2.624462 4.165448 6.008391 3.712100 3.503488 2.179811 3.267948 4.781650 4.232946 2.893958 1.102213 3.991071 4.330859 4.996124 5.163280 5.785697 5.157384 3.090397 2.725516 4.319622 3.208723 4.762461 5.313712 5.558817 4.791773 5.106052 3.843400 3.807668 3.425452 0.000000 2.944174 3.918956 5.560455 6.929502 4.247444 3.142046 2.200327 3.010372 4.669932 3.203777 3.503006 1.104145 5.305976 5.885037 6.436844 6.317355 6.341227 5.604391 2.474551 2.185930 3.858088 3.537485 5.046756 5.155439 5.261329 3.849082 3.996771 2.449864 4.341523 3.796078 1.798468 0.000000 3.471866 2.947399 4.039900 5.293387 2.460605 4.303779 2.178064 4.459685 5.691964 4.475084 2.693859 1.105721 4.088671 4.592045 5.001400 4.858501 4.686294 3.845486 2.577738 3.793273 5.447787 4.716963 5.912857 5.973370 6.498685 4.785715 5.446033 3.808673 3.762538 2.603640 1.786420 1.794864 0.000000 4.467742 2.126612 3.376047 6.245773 4.729212 5.935127 4.261818 6.590388 6.245612 6.862540 2.909197 4.943688 1.112679 2.169422 4.617935 5.803581 6.562181 5.594722 5.008765 6.742254 7.631760 6.181181 5.805648 6.121598 7.336571 6.710078 7.878113 7.008901 2.776670 3.330574 4.703468 6.011848 4.991449 0.000000 4.801770 2.129249 2.570926 4.967373 3.260092 6.283298 4.026471 6.962964 6.933583 6.889803 2.568063 4.499441 1.112454 2.162898 3.990528 4.861551 5.053155 3.931348 4.568536 6.864454 8.049414 6.770096 6.738901 6.782289 8.024487 6.690768 7.980487 6.784387 2.855104 2.340707 4.518594 5.580205 4.162635 1.804444 0.000000 5.172546 2.566306 2.118940 4.974815 4.385191 6.482095 4.886064 6.539377 7.080079 7.571933 4.022672 4.775708 2.168562 1.109952 2.727012 4.044290 5.669731 5.273680 5.882580 6.448002 7.591656 5.924066 6.525070 7.344705 8.065203 7.779109 8.530321 7.505114 4.496340 4.439285 4.077704 5.791471 4.757356 2.583357 3.081541 0.000000 6.282723 3.374105 2.120714 4.676776 4.543870 7.717635 5.807050 8.021478 8.260598 8.659114 4.578798 5.896886 2.177741 1.110924 2.772623 4.205152 5.475312 5.009554 6.632742 7.933599 9.101132 7.505089 7.763842 8.320282 9.314337 8.671199 9.689165 8.583217 4.895950 4.676143 5.439888 6.980837 5.642396 2.450616 2.572149 1.811694 0.000000 7.789039 4.911786 2.117013 2.658664 4.305434 9.101807 7.013628 9.100465 9.964787 9.903700 6.085076 6.527137 4.189479 2.837235 1.109690 2.177034 3.951219 4.283976 7.795892 8.708802 10.170305 8.644195 9.563554 10.186909 10.953536 10.078843 10.918743 9.553080 6.766698 5.917990 6.030919 7.472207 5.973972 4.905187 4.296847 3.232749 2.684186 0.000000 6.869107 4.317044 2.119034 3.421213 4.304660 8.041630 6.273344 7.801705 8.921974 8.972922 5.642020 5.599356 4.055554 2.662750 1.112833 2.168372 4.489941 4.792785 7.193513 7.402345 8.823004 7.254699 8.465664 9.312281 9.831684 9.316973 9.909179 8.642219 6.405192 5.741689 4.875746 6.462975 5.259234 4.788853 4.544127 2.439686 3.024787 1.810093 0.000000 6.751038 4.591426 2.623453 2.136591 2.803341 7.772691 5.747829 7.518508 8.986982 8.316458 5.442500 4.694696 4.771772 3.953084 2.170654 1.107887 2.538659 3.152424 6.417502 6.821296 8.512739 7.301567 8.828426 9.376952 9.838141 8.690425 9.242691 7.701024 6.460301 5.212314 4.309580 5.347296 3.989665 5.816095 4.878221 4.105346 4.627666 3.090841 2.552304 0.000000 8.316355 5.911181 3.380391 2.087526 4.338402 9.385045 7.409364 9.069047 10.509651 10.037417 6.943663 6.426617 5.765286 4.586192 2.150327 1.108923 3.227061 4.267813 8.133632 8.418757 10.053424 8.720988 10.233004 10.911504 11.374356 10.410650 10.960759 9.465376 7.877866 6.727371 5.925034 7.100621 5.771003 6.697484 5.889335 4.691082 4.909456 2.547971 2.418625 1.803247 0.000000 8.800420 6.578097 4.540332 2.048590 3.439654 9.894720 7.457869 10.020716 11.156776 10.014693 6.902035 6.713130 6.377315 5.938381 4.425624 3.352535 1.106127 2.176127 7.691466 9.286277 11.020527 10.061524 11.210406 11.275854 12.065269 10.096567 11.003184 9.274559 7.807793 6.119042 6.854542 7.305103 5.656472 7.413840 5.824308 6.640285 6.250832 4.604568 5.391649 3.549752 3.893091 0.000000 7.714150 5.792215 4.065749 2.133492 2.694880 8.670341 6.419173 8.601940 10.016562 8.825905 6.163146 5.407137 5.954255 5.509813 3.953507 2.657738 1.110666 2.176478 6.735465 7.787066 9.557517 8.652558 10.080975 10.275263 10.851675 9.070621 9.754581 8.033215 7.195236 5.550950 5.476037 5.882378 4.396702 7.058808 5.645174 5.979565 6.098342 4.540126 4.686002 2.304558 3.236800 1.803686 0.000000 7.056157 5.269840 4.306137 3.445424 2.061402 8.107903 5.615556 8.488662 9.359584 8.020824 5.129067 5.132083 5.314864 5.471396 4.935250 4.273372 2.160518 1.106856 5.614741 7.822019 9.470182 8.707339 9.571062 9.353009 10.259682 7.963675 9.023224 7.298193 5.987178 4.183517 5.600205 5.703539 4.046884 6.332959 4.613201 6.249365 6.010001 5.384144 5.860859 4.025455 5.202400 2.434866 2.545236 0.000000 7.075613 4.680717 3.160522 2.707137 2.134670 8.343956 5.779715 8.777492 9.421988 8.536529 4.873017 5.504844 4.262531 4.232878 3.829655 3.601202 2.169192 1.111122 6.009129 8.258947 9.838999 8.797528 9.450191 9.375369 10.419328 8.433497 9.606868 7.992830 5.610227 4.014640 5.736979 6.332846 4.541827 5.216588 3.487292 5.165728 4.531130 4.020722 4.875156 3.759185 4.593293 2.543532 3.087427 1.799591 0.000000 5.196544 2.780097 1.696812 2.974996 1.009495 6.442542 4.027732 6.670176 7.557897 6.885998 3.329646 3.525052 2.876952 2.788063 2.728739 2.785121 2.807849 2.024325 4.584680 6.162537 7.748828 6.581693 7.493283 7.703837 8.527526 6.996902 7.933867 6.394549 4.288340 2.886679 3.508931 4.457348 2.728270 3.988316 2.675845 3.403388 3.592177 3.491407 3.422137 2.460987 3.878981 3.812464 3.109473 2.897998 2.346998 0.000000 0.7403035 0.1566239 0.1463322 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= 223 223 223 223 223 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11738 LenP2D= 36236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.31D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -886.621877560309 -886.721245294471 -0.099367734162 -887.016810553467 -0.295565258996 -887.035316248613 -0.018505695146 -887.040439404193 -0.005123155580 -887.040610638902 -0.000171234708 -887.040623555133 -0.000012916231 -887.040916970673 -0.000293415541 -887.040917257408 -0.000000286735 -887.040917328559 -0.000000071151 -887.040917385183 -0.000000056624 -887.040917388611 -0.000000003427 -887.040917388757 -0.000000000146 -887.040917388782 -0.000000000025 -887.040917389 14 8.843654370839e+02 -4.960951803685e+03 1.746779098692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02429278e-02 6.19523587e-01 -5.34815487e-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 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 1 1 1 1 -0.002522774 0.041750250 0.004301921 0.002701501 -0.007855328 -0.022874986 -0.003003327 -0.024827771 0.011408303 0.005846285 0.015866846 0.025258418 -0.008681657 -0.023689041 0.022264845 -0.005735856 -0.023271259 -0.002319064 0.028156476 -0.001568871 0.009734802 -0.006786819 -0.012726743 -0.025001036 -0.001628409 0.006779105 0.001285104 -0.049350947 -0.011600562 -0.002609149 -0.008684773 0.000198301 -0.007477464 0.038884673 -0.010269243 0.018378275 0.012720632 0.002343303 -0.003050346 -0.012689729 0.002722752 0.004656578 0.011386179 -0.004652724 -0.003624979 -0.013690748 0.007841694 -0.002000157 0.013655750 -0.013782865 -0.005277383 0.002225885 0.008338100 -0.005810509 -0.007946698 -0.005067326 0.004960505 0.003967630 -0.003173565 0.004685550 -0.005018544 0.001129902 -0.006752948 0.002781701 0.004420897 0.000606967 0.003943668 0.001860856 -0.004690810 -0.002641787 0.002202409 0.005395164 -0.002758440 -0.004626020 -0.002595284 -0.003120860 0.004014769 0.002664558 -0.006384884 -0.001879587 -0.004336752 0.011235930 -0.000039102 -0.001313287 -0.009058446 0.007191466 0.005813909 0.001800308 -0.006096484 0.010410739 0.001084200 0.004361680 -0.001179527 -0.010455743 -0.001160312 -0.001703316 0.007205822 0.000193542 0.005645434 -0.003004888 0.012106337 0.005033114 0.007715835 -0.000533661 0.010317735 -0.007009631 0.007513862 -0.006951347 0.005155975 0.011152073 0.004660004 0.009628967 0.008874979 -0.000370774 -0.002477473 0.004836056 -0.011800149 -0.007781706 -0.005648862 -0.006089476 0.005273360 0.002961907 -0.010864381 0.008153317 -0.000730267 -0.011257732 -0.004443704 -0.010080702 -0.003700680 0.000889160 -0.005771330 -0.000796243 0.011768915 0.007817685 -0.004437448 -0.011304327 0.012572855 0.001403301 0.049350947 0.011031040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.105757687060 -887.105778814599 -0.000021127539 -887.105778759668 0.000000054931 -887.105778970632 -0.000000210964 -887.105778981553 -0.000000010921 -887.105778982234 -0.000000000681 -887.105778982264 -0.000000000029 -887.105778982241 0.000000000023 -887.105778982 8 8.827605431819e+02 -5.034014988391e+03 1.784544639562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 402653184 MDV= 11402062 LenX= 11402062 LenY= 11345925 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V -18.781141 -18.755174 -18.750187 -18.731491 -18.722576 -9.955356 -9.954451 -9.946830 -9.946087 -9.945494 -9.934133 -9.933453 -9.926187 -9.925905 -9.879038 -9.869423 -9.869299 -9.858477 -0.953045 -0.924655 -0.919912 -0.897020 -0.889459 -0.723157 -0.710705 -0.681489 -0.661810 -0.641351 -0.613309 -0.606677 -0.596436 -0.563383 -0.547784 -0.534043 -0.516618 -0.472809 -0.465084 -0.448343 -0.445715 -0.435127 -0.423825 -0.414017 -0.407898 -0.396556 -0.392948 -0.388238 -0.385893 -0.372402 -0.367418 -0.354611 -0.352222 -0.350403 -0.344370 -0.339795 -0.334007 -0.328526 -0.324243 -0.314647 -0.309335 -0.304309 -0.300166 -0.294110 -0.286076 -0.276020 -0.260727 -0.254445 -0.240519 -0.230408 -0.225747 -0.210825 -0.194941 -0.184385 -0.179405 0.036189 0.058424 0.064290 0.079746 0.084202 0.086949 0.088930 0.095908 0.098613 0.109123 0.117298 0.121075 0.126919 0.129031 0.132405 0.134886 0.135769 0.151517 0.152226 0.153199 0.157843 0.162100 0.166052 0.170807 0.173822 0.176421 0.177884 0.181980 0.182596 0.188498 0.190065 0.194667 0.195247 0.201399 0.203765 0.206301 0.213593 0.217800 0.222834 0.231783 0.233246 0.236451 0.243066 0.260908 0.271850 0.278098 0.279915 0.282026 0.293089 0.299670 0.300614 0.304433 0.310833 0.317419 0.329709 0.336464 0.340677 0.343857 0.354379 0.355099 0.359914 0.367336 0.370569 0.377926 0.381750 0.383627 0.385995 0.391623 0.404301 0.408703 0.418518 0.424706 0.432116 0.444962 0.456433 0.474424 0.476460 0.484824 0.496415 0.515644 0.532523 0.540304 0.586138 0.636117 0.723489 0.755484 0.773910 0.783282 0.799378 0.812118 0.820291 0.846306 0.858793 0.877267 0.879094 0.892264 0.899891 0.901445 0.921705 0.932451 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85937 0.94056 0.93387 0.96650 1.12762 1.31243 0.19574 0.38807 0.44828 1.13237 0.85939 0.94195 0.92308 1.17725 1.12924 1.10814 0.33842 0.29811 0.36514 1.13230 0.85952 0.93246 0.90809 1.13148 1.12395 1.17929 0.30982 0.37595 0.38466 1.13237 0.85944 0.94271 0.90149 1.18290 1.14989 1.08078 0.39724 0.35684 0.26945 1.13229 0.85956 0.93569 0.91937 1.04668 1.17254 1.23293 0.34539 0.39657 0.45279 1.17457 0.81402 0.75235 0.42230 0.74864 0.84541 0.87590 -0.00526 0.00803 0.01928 1.17447 0.81403 0.74561 0.54924 0.76574 0.87489 0.89579 0.01466 0.06100 0.09107 1.17426 0.81427 0.72717 0.69059 0.91931 0.92193 0.86651 0.19636 0.23717 0.14152 1.17427 0.81424 0.72781 0.69140 0.88412 0.89545 0.92574 0.16919 0.18381 0.23927 1.17425 0.81429 0.72554 0.69806 0.91834 0.89160 0.90141 0.23638 0.18752 0.19349 1.17442 0.81410 0.74599 0.62738 0.90840 0.87787 0.79847 0.13020 0.09624 0.11296 1.17422 0.81430 0.72413 0.70376 0.92200 0.89957 0.89897 0.19903 0.20007 0.19163 1.17439 0.81417 0.74512 0.61307 0.84282 0.84541 0.90791 0.09471 0.11170 0.11156 1.17443 0.81415 0.74894 0.59753 0.85420 0.78643 0.94332 0.08648 0.08375 0.14517 1.17444 0.81418 0.75096 0.58381 0.84304 0.92904 0.81020 0.09109 0.10313 0.09872 1.17440 0.81417 0.74434 0.62376 0.87577 0.90315 0.81253 0.15569 0.09901 0.11180 1.17446 0.81418 0.75089 0.58875 0.93394 0.78150 0.85965 0.16305 0.10976 0.10679 1.17442 0.81429 0.74479 0.58587 0.74836 0.95449 0.88177 0.06258 0.21136 0.12518 0.51787 0.30185 0.51380 0.26278 0.50969 0.29475 0.50910 0.26222 0.50924 0.25971 0.51059 0.26975 0.51037 0.29936 0.50984 0.26603 0.50937 0.27270 0.51211 0.26578 0.51276 0.28328 0.51133 0.28799 0.50719 0.25492 0.51451 0.30015 0.50357 0.22113 0.51257 0.28923 0.51031 0.29347 0.51079 0.27264 0.51293 0.29800 0.51151 0.27136 0.51173 0.30413 0.50966 0.27318 0.51391 0.27821 0.51427 0.27955 0.51203 0.29172 0.51456 0.28731 0.51194 0.29511 0.45692 0.13161 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 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H H -0.304824 -0.273099 -0.337523 -0.273103 -0.493804 0.344766 0.013496 -0.689091 -0.705293 -0.740875 -0.286045 -0.727680 -0.260847 -0.234397 -0.198619 -0.314616 -0.282955 -0.303107 0.180276 0.223413 0.195557 0.228679 0.231045 0.219660 0.190271 0.224130 0.217929 0.222106 0.203957 0.200682 0.237894 0.185340 0.275300 0.198209 0.196225 0.216572 0.189068 0.217124 0.184140 0.217166 0.207876 0.206184 0.196254 0.198133 0.192952 0.411472 0.00000 2.27667890e-01 4.09881801e-01 -1.25677538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5787 1.0418 -0.3194 1.2338 -113.7722 -102.8633 -104.2264 6.7480 -3.8173 -1.5730 -6.8182 4.0906 2.7276 6.7480 -3.8173 -1.5730 -58.6065 37.6725 15.9467 29.3122 -25.4703 6.1961 27.9897 11.6552 6.3702 -10.8505 -8190.1740 -1323.1485 -810.9256 -265.5798 311.7171 -276.8953 67.8071 180.4277 56.0494 -1467.7712 -1377.3996 -362.8761 -28.1270 75.3697 -99.3569 0 -887.105779 4.034E-9 1.165E-5 -5.0691879,3.041295,2.0278929,5.0170027,-2.8380761,-1.169467 C01 [X(C13H28O5)] 0.2276679 0.4098818 -0.1256775 @ -0.000020450 0.000008365 0.000005617 0.000016748 -0.000035148 0.000012691 0.000000169 0.000010331 0.000007122 0.000017597 0.000017417 -0.000017293 0.000021651 0.000011517 0.000006963 0.000003242 -0.000003456 -0.000020961 0.000034204 -0.000011192 -0.000002605 -0.000004937 -0.000025354 0.000008497 -0.000011205 0.000007472 0.000014850 0.000002133 -0.000011745 0.000003036 -0.000008600 0.000025011 -0.000027335 -0.000023247 0.000004388 0.000009371 -0.000012949 0.000009512 -0.000003821 -0.000018712 -0.000008283 0.000014662 0.000004311 -0.000014455 -0.000001084 -0.000004049 0.000009734 -0.000017176 -0.000038151 -0.000000593 0.000027868 -0.000020189 -0.000014341 -0.000038856 -0.000007764 0.000002295 -0.000003187 -0.000000932 0.000017809 0.000007392 0.000002544 0.000006318 0.000000111 -0.000002531 0.000004065 -0.000001938 0.000001764 -0.000002920 0.000008667 -0.000002088 -0.000004087 0.000006788 -0.000001561 -0.000000748 -0.000001455 0.000006857 -0.000002016 0.000000761 0.000005575 0.000000420 -0.000000510 0.000004491 -0.000000425 -0.000002998 0.000012379 0.000000089 0.000014076 0.000006675 -0.000004365 0.000010734 0.000001709 0.000001599 -0.000006096 0.000008994 -0.000008945 -0.000001824 0.000002191 -0.000001203 -0.000005911 -0.000003638 0.000004106 0.000013619 0.000007485 -0.000009078 -0.000000519 -0.000004705 0.000003167 0.000001320 -0.000006318 0.000003901 0.000007501 -0.000009671 0.000001906 0.000004417 0.000000222 0.000015316 -0.000009088 0.000001434 0.000001181 -0.000005133 0.000009535 -0.000001727 -0.000006333 0.000007453 -0.000005933 -0.000006319 0.000015627 0.000003097 -0.000012466 -0.000002872 -0.000000839 0.000006468 0.000016098 0.000003959 -0.000008482 -0.000006515 -0.000006120 0.000008861 236.13609999999989 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000155998 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C13H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000155998-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 000155998 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000213 0.000053 0.075271 0.025479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.938450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.6040777564 236 544 236 73 73 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 46 46 46 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 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999850 0.000000 5.751894 2.881395 0.000000 8.098564 5.558683 3.002057 0.000000 5.368365 3.375180 2.684651 3.173542 0.000000 1.496107 4.445445 7.091422 9.279136 6.509328 0.000000 1.478990 2.455060 4.912803 6.952862 4.033127 2.580718 0.000000 2.496769 4.921415 7.232666 9.276185 6.783280 1.549434 3.360463 0.000000 2.369215 5.203482 7.997647 10.436226 7.728149 1.544127 3.746974 2.530963 0.000000 2.529053 5.290313 7.831753 9.710469 6.726752 1.546178 2.966200 2.557141 2.536640 0.000000 2.392752 1.469394 3.987851 6.289689 3.531610 3.811942 1.533602 4.659731 4.626948 4.321771 0.000000 2.550737 2.837004 4.547816 6.182311 3.458711 3.269437 1.542184 3.365160 4.676344 3.621811 2.548663 0.000000 4.301466 1.458338 2.408569 5.240730 3.640013 5.784746 3.779552 6.332059 6.365541 6.612294 2.440270 4.206255 0.000000 5.333165 2.402269 1.467097 4.411973 3.766563 6.742500 4.812074 6.990928 7.396206 7.671400 3.707117 4.808726 1.523293 0.000000 6.931898 4.191001 1.465752 2.475910 3.575573 8.182503 6.142113 8.103918 9.123011 8.972977 5.374790 5.528050 3.767441 2.475361 0.000000 7.437355 4.963384 2.434776 1.468568 3.273494 8.566502 6.459662 8.388560 9.694042 9.170460 5.923051 5.569831 4.815801 3.779018 1.529295 0.000000 7.808474 5.587829 3.604113 1.474552 2.508273 8.903886 6.506292 8.983257 10.162531 9.107905 5.991296 5.710372 5.491200 5.036372 3.567757 2.497819 0.000000 6.770085 4.628103 3.259161 2.527172 1.460848 7.924094 5.408514 8.232366 9.127101 8.049672 4.775552 4.888145 4.544772 4.496761 3.840506 3.279860 1.538322 0.000000 2.120057 3.373183 5.686944 7.469647 4.369644 2.813281 1.112782 3.816929 3.965212 2.596755 2.127370 2.179354 4.545984 5.684562 6.953063 7.147861 6.829945 5.621473 0.000000 2.856027 4.853221 6.872411 8.631401 6.184541 2.211860 3.229267 1.102492 3.506895 2.799067 4.621274 2.770795 6.304922 6.853335 7.663118 7.764950 8.263105 7.606759 3.661669 0.000000 3.452172 6.018150 8.327461 10.316109 7.823864 2.195471 4.367829 1.106662 2.759988 2.850068 5.703394 4.376211 7.418820 8.079137 9.163694 9.411580 9.992787 9.262582 4.674359 1.788851 0.000000 2.665285 4.662689 6.887546 9.103483 6.854351 2.182084 3.660083 1.103956 2.778719 3.507605 4.709814 3.633339 5.997379 6.513997 7.676607 8.099616 8.987438 8.313876 4.361956 1.787710 1.794711 0.000000 2.544809 4.964000 7.698927 10.300671 7.804523 2.179604 4.023493 2.781525 1.103847 3.493171 4.676621 4.890575 6.032940 6.953672 8.761649 9.465128 10.183828 9.213918 4.494346 3.803469 3.119011 2.572334 0.000000 2.633132 5.308503 8.179553 10.649439 7.840610 2.188213 3.865588 3.497182 1.103975 2.751611 4.531967 5.063455 6.333993 7.525839 9.410812 10.027640 10.329294 9.173179 3.894577 4.364909 3.775399 3.791840 1.786885 0.000000 3.363919 6.253032 9.002606 11.373640 8.658248 2.197055 4.673943 2.771180 1.105397 2.834177 5.677528 5.453432 7.448616 8.434543 10.079656 10.595603 11.067781 10.068100 4.797198 3.787051 2.538636 3.127118 1.796016 1.798321 0.000000 2.756391 5.351666 7.969791 9.888943 6.806445 2.197419 3.076172 3.521403 2.790920 1.105339 4.176825 4.072710 6.538073 7.751926 9.218263 9.474639 9.243550 8.051310 2.448068 3.815349 3.861708 4.353364 3.777444 2.547295 3.209009 0.000000 3.469346 6.331158 8.867950 10.714692 7.761723 2.179619 4.048327 2.819741 2.764785 1.105334 5.413207 4.569498 7.666936 8.695610 9.965047 10.133629 10.098084 9.082931 3.687192 3.157494 2.664640 3.834521 3.794578 3.068554 2.609425 1.788059 0.000000 2.885488 5.229273 7.505408 9.098813 6.116819 2.215182 2.807932 2.809168 3.515768 1.105047 4.271277 3.080449 6.586593 7.552581 8.586344 8.612039 8.395668 7.400356 2.334624 2.598534 3.202568 3.805977 4.362516 3.787747 3.840461 1.795467 1.782782 0.000000 2.476719 2.128724 4.742486 7.192137 4.526063 3.864380 2.166366 4.957080 4.327036 4.402868 1.110333 3.491910 2.733908 4.183452 6.161603 6.858600 6.942899 5.662876 2.534549 5.143706 5.927457 4.986382 4.349393 4.010800 5.411086 4.054671 5.450276 4.600090 0.000000 3.348461 2.108557 3.859378 5.767479 2.866566 4.653927 2.167089 5.501320 5.567418 4.880387 1.111812 2.883458 2.676730 3.880515 5.268281 5.649560 5.300127 3.948193 2.358410 5.312255 6.528850 5.656458 5.721424 5.397670 6.585080 4.638861 5.985219 4.651033 1.820325 0.000000 2.739755 2.624462 4.165448 6.008391 3.712101 3.503488 2.179810 3.267948 4.781650 4.232947 2.893957 1.102213 3.991071 4.330859 4.996124 5.163280 5.785696 5.157384 3.090396 2.725515 4.319622 3.208723 4.762461 5.313712 5.558816 4.791773 5.106052 3.843399 3.807668 3.425452 0.000000 2.944173 3.918956 5.560455 6.929502 4.247444 3.142046 2.200326 3.010372 4.669931 3.203777 3.503005 1.104145 5.305975 5.885036 6.436844 6.317355 6.341227 5.604391 2.474551 2.185929 3.858087 3.537485 5.046755 5.155439 5.261328 3.849082 3.996770 2.449864 4.341523 3.796078 1.798468 0.000000 3.471866 2.947400 4.039900 5.293387 2.460605 4.303780 2.178064 4.459686 5.691965 4.475085 2.693859 1.105722 4.088670 4.592045 5.001400 4.858501 4.686293 3.845486 2.577738 3.793273 5.447788 4.716963 5.912857 5.973371 6.498686 4.785716 5.446034 3.808674 3.762539 2.603640 1.786421 1.794865 0.000000 4.467742 2.126611 3.376046 6.245772 4.729212 5.935127 4.261818 6.590388 6.245612 6.862540 2.909197 4.943688 1.112679 2.169422 4.617935 5.803580 6.562180 5.594722 5.008764 6.742253 7.631761 6.181182 5.805648 6.121599 7.336571 6.710078 7.878113 7.008901 2.776671 3.330574 4.703468 6.011847 4.991449 0.000000 4.801770 2.129248 2.570925 4.967372 3.260091 6.283298 4.026471 6.962964 6.933583 6.889804 2.568063 4.499440 1.112454 2.162898 3.990527 4.861551 5.053154 3.931348 4.568535 6.864454 8.049414 6.770096 6.738901 6.782289 8.024487 6.690768 7.980487 6.784386 2.855105 2.340706 4.518593 5.580205 4.162634 1.804444 0.000000 5.172545 2.566306 2.118939 4.974815 4.385191 6.482095 4.886064 6.539377 7.080079 7.571934 4.022672 4.775708 2.168562 1.109952 2.727011 4.044289 5.669730 5.273680 5.882580 6.448001 7.591657 5.924066 6.525070 7.344705 8.065203 7.779109 8.530321 7.505114 4.496341 4.439285 4.077704 5.791471 4.757356 2.583358 3.081542 0.000000 6.282723 3.374105 2.120714 4.676776 4.543870 7.717635 5.807050 8.021478 8.260598 8.659115 4.578798 5.896886 2.177741 1.110925 2.772623 4.205152 5.475311 5.009554 6.632742 7.933599 9.101133 7.505089 7.763842 8.320282 9.314337 8.671199 9.689165 8.583217 4.895950 4.676143 5.439888 6.980837 5.642397 2.450615 2.572149 1.811694 0.000000 7.789039 4.911787 2.117014 2.658664 4.305434 9.101808 7.013628 9.100465 9.964787 9.903701 6.085077 6.527137 4.189479 2.837235 1.109690 2.177034 3.951218 4.283976 7.795892 8.708802 10.170306 8.644195 9.563555 10.186910 10.953536 10.078843 10.918743 9.553080 6.766699 5.917991 6.030919 7.472207 5.973972 4.905187 4.296847 3.232749 2.684187 0.000000 6.869106 4.317044 2.119034 3.421213 4.304660 8.041630 6.273344 7.801704 8.921974 8.972923 5.642020 5.599356 4.055554 2.662750 1.112833 2.168373 4.489941 4.792784 7.193513 7.402344 8.823004 7.254699 8.465664 9.312281 9.831683 9.316974 9.909179 8.642219 6.405192 5.741688 4.875746 6.462975 5.259234 4.788853 4.544127 2.439685 3.024787 1.810092 0.000000 6.751038 4.591426 2.623453 2.136591 2.803342 7.772691 5.747829 7.518508 8.986982 8.316458 5.442500 4.694696 4.771771 3.953083 2.170654 1.107887 2.538659 3.152424 6.417502 6.821296 8.512739 7.301567 8.828426 9.376952 9.838141 8.690426 9.242692 7.701024 6.460301 5.212314 4.309580 5.347297 3.989665 5.816094 4.878221 4.105346 4.627666 3.090841 2.552304 0.000000 8.316354 5.911181 3.380392 2.087526 4.338402 9.385045 7.409364 9.069047 10.509651 10.037418 6.943663 6.426617 5.765286 4.586192 2.150327 1.108924 3.227061 4.267812 8.133632 8.418757 10.053424 8.720987 10.233004 10.911504 11.374356 10.410650 10.960759 9.465376 7.877867 6.727370 5.925034 7.100621 5.771003 6.697484 5.889335 4.691082 4.909457 2.547971 2.418626 1.803247 0.000000 8.800420 6.578097 4.540331 2.048589 3.439653 9.894720 7.457868 10.020715 11.156776 10.014693 6.902035 6.713130 6.377314 5.938379 4.425623 3.352534 1.106127 2.176127 7.691465 9.286276 11.020526 10.061523 11.210405 11.275853 12.065268 10.096566 11.003183 9.274558 7.807793 6.119042 6.854542 7.305103 5.656471 7.413839 5.824308 6.640285 6.250832 4.604567 5.391648 3.549751 3.893090 0.000000 7.714150 5.792214 4.065749 2.133491 2.694881 8.670341 6.419173 8.601940 10.016562 8.825906 6.163146 5.407137 5.954255 5.509812 3.953506 2.657737 1.110666 2.176477 6.735465 7.787065 9.557517 8.652558 10.080975 10.275263 10.851674 9.070621 9.754582 8.033215 7.195236 5.550950 5.476037 5.882379 4.396701 7.058807 5.645174 5.979564 6.098342 4.540125 4.686002 2.304557 3.236799 1.803686 0.000000 7.056156 5.269839 4.306137 3.445424 2.061402 8.107902 5.615555 8.488661 9.359583 8.020823 5.129066 5.132084 5.314863 5.471395 4.935250 4.273372 2.160518 1.106857 5.614740 7.822018 9.470182 8.707338 9.571061 9.353009 10.259681 7.963674 9.023224 7.298193 5.987178 4.183516 5.600205 5.703538 4.046884 6.332959 4.613200 6.249365 6.010001 5.384144 5.860859 4.025455 5.202400 2.434867 2.545236 0.000000 7.075613 4.680716 3.160522 2.707137 2.134670 8.343956 5.779714 8.777492 9.421988 8.536529 4.873017 5.504844 4.262531 4.232877 3.829655 3.601202 2.169192 1.111122 6.009129 8.258947 9.838999 8.797528 9.450191 9.375369 10.419327 8.433497 9.606868 7.992830 5.610227 4.014640 5.736979 6.332846 4.541827 5.216588 3.487292 5.165728 4.531130 4.020722 4.875156 3.759185 4.593293 2.543532 3.087427 1.799591 0.000000 5.196544 2.780097 1.696812 2.974996 1.009495 6.442542 4.027732 6.670177 7.557897 6.885999 3.329646 3.525053 2.876951 2.788062 2.728739 2.785120 2.807848 2.024325 4.584680 6.162538 7.748828 6.581694 7.493283 7.703837 8.527526 6.996902 7.933868 6.394550 4.288341 2.886678 3.508931 4.457349 2.728270 3.988315 2.675844 3.403388 3.592177 3.491407 3.422137 2.460987 3.878982 3.812463 3.109473 2.897998 2.346997 0.000000 C13H28O5 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 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:12,8,9,10,18,17,16,15,14,13,11,7,6,5,4,3,2,1/E:(2,3,4)/rA:46OOOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s6;s2s7;s7;s2;s3s13;s3;s4s15;s4;s5s17;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7403036 0.1566239 0.1463322 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= 13530 NPrTT= 66892 LenC2= 11738 LenP2D= 36236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.31D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 230 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -886.728282334217 -886.821731730723 -0.093449396506 -887.078979513707 -0.257247782984 -887.099886690780 -0.020907177073 -887.105494015541 -0.005607324761 -887.105632678760 -0.000138663219 -887.105655899632 -0.000023220872 -887.105749150611 -0.000093250980 -887.105749205236 -0.000000054625 -887.105749706384 -0.000000501148 -887.105749755030 -0.000000048646 -887.105749768091 -0.000000013061 -887.105749768331 -0.000000000240 -887.105749768388 -0.000000000057 -887.105749768368 0.000000000020 -887.105749768 15 8.827607096954e+02 -5.034015382795e+03 1.784544845574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731783. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.39D+02 1.93D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.46D+01 3.62D-01. 138 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.12D-02 1.77D-02. 138 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.87D-06 2.09D-04. 58 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.00D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.78D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 613 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.911 1.061 157.693 -0.628 3.599 145.085 253.608 -1.863 245.050 4.797 7.663 231.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3571.700S 2017-08-31T15:11:31.000+02:00 -18.78113 -18.75517 -18.75018 -18.73149 -18.72258 -9.95537 -9.95445 -9.94683 -9.94608 -9.94550 -9.93414 -9.93344 -9.92619 -9.92590 -9.87903 -9.86942 -9.86930 -9.85847 -0.95305 -0.92465 -0.91991 -0.89702 -0.88946 -0.72316 -0.71071 -0.68149 -0.66181 -0.64135 -0.61330 -0.60667 -0.59643 -0.56338 -0.54779 -0.53404 -0.51662 -0.47281 -0.46508 -0.44834 -0.44572 -0.43513 -0.42382 -0.41402 -0.40790 -0.39656 -0.39295 -0.38823 -0.38589 -0.37240 -0.36742 -0.35461 -0.35222 -0.35040 -0.34437 -0.33979 -0.33401 -0.32853 -0.32424 -0.31464 -0.30933 -0.30431 -0.30017 -0.29411 -0.28607 -0.27602 -0.26073 -0.25444 -0.24052 -0.23041 -0.22574 -0.21083 -0.19493 -0.18439 -0.17940 0.03619 0.05843 0.06429 0.07974 0.08422 0.08697 0.08893 0.09591 0.09863 0.10912 0.11731 0.12108 0.12693 0.12904 0.13241 0.13489 0.13576 0.15152 0.15223 0.15320 0.15785 0.16210 0.16605 0.17080 0.17382 0.17642 0.17789 0.18199 0.18260 0.18850 0.19009 0.19468 0.19525 0.20141 0.20376 0.20630 0.21360 0.21780 0.22284 0.23180 0.23326 0.23645 0.24309 0.26093 0.27186 0.27810 0.27993 0.28203 0.29310 0.29967 0.30062 0.30444 0.31082 0.31740 0.32972 0.33645 0.34070 0.34385 0.35437 0.35512 0.35994 0.36735 0.37059 0.37794 0.38176 0.38363 0.38601 0.39163 0.40431 0.40870 0.41853 0.42470 0.43213 0.44499 0.45642 0.47443 0.47647 0.48484 0.49643 0.51565 0.53254 0.54032 0.58614 0.63612 0.72349 0.75548 0.77390 0.78328 0.79938 0.81211 0.82029 0.84629 0.85880 0.87729 0.87908 0.89228 0.89990 0.90145 0.92170 0.93245 0.93757 0.95258 0.95613 0.96708 0.98196 0.98454 0.99821 1.00292 1.01122 1.02335 1.03668 1.04932 1.07080 1.07820 1.07984 1.08713 1.09889 1.10700 1.11612 1.12568 1.13670 1.13952 1.14569 1.15142 1.16363 1.17249 1.18483 1.19697 1.20621 1.22088 1.24471 1.25626 1.29538 1.30291 1.30493 1.33762 1.36803 1.39744 1.42578 1.43538 1.63004 1.75611 1.79897 1.81653 1.82847 22.45049 22.47177 22.48747 22.50689 22.53639 22.56971 22.59455 22.62298 22.62540 22.64249 22.65059 22.66126 22.68414 41.50404 41.51486 41.54875 41.58078 41.58585 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 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H H -0.304899 -0.273116 -0.337499 -0.273175 -0.493865 0.344997 0.013712 -0.689224 -0.705465 -0.740784 -0.286080 -0.727602 -0.260807 -0.234572 -0.198699 -0.314332 -0.283012 -0.302968 0.180182 0.223424 0.195571 0.228704 0.231074 0.219683 0.190311 0.224075 0.217908 0.222055 0.203945 0.200674 0.237854 0.185299 0.275292 0.198213 0.196240 0.216623 0.189114 0.217129 0.184149 0.217095 0.207813 0.206193 0.196240 0.198116 0.192920 0.411495 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 O O O C C C C C C C C C C C C C -0.304899 -0.273116 -0.337499 -0.273175 -0.082370 0.344997 0.193894 -0.041525 -0.064397 -0.076746 0.118539 -0.029158 0.133646 0.171164 0.202579 0.110577 0.119422 0.088068 0.00000 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