Gaussian 09 GINC-KIMIK2077 CBGUSER 000234876 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4661.inp" -scrdir="/scratch/" chk=000234876.chk nprocshared=4 mem=3GB #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 000234876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 33 3 4 7 5 6 19 8 20 21 9 10 22 23 24 25 26 11 12 13 27 14 28 16 29 17 30 15 31 15 32 34 18 35 18 36 37 1.4327 0.9887 1.5094 1.5048 1.4939 1.5176 1.5525 1.1242 1.5111 1.1132 1.1207 1.4019 1.4041 1.1073 1.1036 1.1028 1.0991 1.1033 1.4028 1.403 1.3985 1.0886 1.3963 1.0902 1.398 1.0877 1.3967 1.0909 1.3977 1.0888 1.3994 1.0889 1.0881 1.3981 1.0886 1.399 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 5 5 6 2 2 2 8 8 20 3 3 9 1 1 1 3 3 22 2 2 2 24 24 25 4 4 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 33 4 7 7 5 6 19 6 19 19 8 20 21 20 21 21 9 10 10 3 22 23 22 23 23 24 25 26 25 26 26 11 12 12 13 27 27 14 28 28 16 29 29 17 30 30 15 31 31 15 32 32 14 34 34 18 35 35 18 36 36 17 37 37 110.0068 110.3349 112.2525 109.4218 111.5478 108.5804 111.5408 108.0368 109.414 107.5735 110.5784 112.5688 108.9214 110.8465 107.881 105.8109 119.6155 120.7486 119.6187 110.5795 102.5829 110.0165 111.2437 112.057 109.9653 109.1257 114.7477 109.2517 108.3 106.6628 108.4471 119.6426 120.6396 119.6961 120.0525 120.3082 119.6389 120.1144 119.62 120.2607 119.9954 120.3654 119.6391 120.0593 119.4826 120.4519 120.2218 119.7801 119.9981 120.1694 119.8844 119.9462 119.8231 120.1191 120.0578 120.2345 119.7994 119.9661 120.2016 119.8452 119.9531 119.8123 120.1035 120.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 6 6 19 19 2 2 2 5 5 5 19 19 19 2 2 20 20 21 21 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 27 27 5 5 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 12 12 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 22 23 5 6 19 5 6 19 8 20 21 8 20 21 24 25 26 24 25 26 9 10 9 10 9 10 1 22 23 1 22 23 1 22 23 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 18 35 18 35 18 36 18 36 14 34 14 34 13 34 13 34 17 37 17 37 16 37 16 37 72.3796 -168.911 -51.9322 -164.1398 76.9173 -41.4513 -41.8099 -160.7528 80.8787 -164.9955 70.4154 -46.61 71.025 -53.5641 -170.5894 68.5281 -53.1939 -175.2032 -168.6255 69.6525 -52.3568 122.5698 -58.9462 -118.1642 60.3198 -1.3283 177.1558 -89.943 156.7517 33.193 148.9283 35.623 -87.9356 30.9062 -82.3991 154.0422 -137.6056 44.0952 -12.04 169.6608 103.3767 -74.9225 178.4026 -1.3791 -0.0988 -179.8805 -178.4194 2.3845 0.0646 -179.1315 -178.0424 1.9645 0.273 -179.7201 178.2083 -2.6906 -0.0899 179.0111 0.0297 -179.8998 179.8129 -0.1166 0.0389 -179.9772 179.2297 -0.7864 -0.2051 179.8614 179.7881 -0.1454 -0.1622 179.8472 -179.2544 0.755 0.0739 -179.9124 -179.9967 0.017 -0.1082 179.8781 179.9079 -0.1058 -0.047 -179.9847 179.8864 -0.0514 0.2309 -179.8313 -179.7785 0.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9629 LenP2D= 31313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.12D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00251 0.00445 0.00500 0.00631 0.00762 0.01379 0.01504 0.01687 0.01803 0.02060 0.02070 0.02084 0.02094 0.02097 0.02100 0.02105 0.02106 0.02108 0.02113 0.02114 0.02115 0.02117 0.02120 0.02127 0.02162 0.04428 0.04887 0.05286 0.05671 0.05904 0.06513 0.06548 0.07041 0.07196 0.10025 0.11886 0.13171 0.14082 0.15655 0.15907 0.15981 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16005 0.16086 0.16145 0.16266 0.17386 0.19279 0.20343 0.21945 0.21996 0.22004 0.22015 0.22084 0.23453 0.23492 0.24369 0.24884 0.25273 0.26882 0.29084 0.31095 0.31227 0.31413 0.32148 0.32551 0.32716 0.32907 0.33324 0.33384 0.33578 0.33786 0.34710 0.34790 0.34943 0.34951 0.34967 0.34975 0.34986 0.35031 0.35064 0.35077 0.35732 0.36497 0.40637 0.41637 0.41665 0.41702 0.41844 0.45099 0.45321 0.45515 0.45694 0.45899 0.45903 0.46093 0.47699 0.50031 RFO step: Lambda=-1.56966338D-07. 1 2 3 0.00170931 0.00000211 0.00000000 0.00000170 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.77681 1.86989 2.82439 2.80093 2.80138 2.89972 2.94159 2.11711 2.88776 2.12098 2.09340 2.67755 2.67819 2.08029 2.09996 2.08304 2.11317 2.08287 2.67500 2.68010 2.67080 2.07420 2.66972 2.07018 2.67343 2.07387 2.66737 2.07080 2.67290 2.07111 2.67348 2.07156 2.07095 2.67061 2.07097 2.67535 2.07133 2.07081 1.92426 2.03123 1.93499 1.95045 1.92455 1.98585 1.93224 1.89465 1.88643 1.83578 1.97066 1.96163 1.88519 1.89681 1.86536 1.87957 2.09659 2.10890 2.07579 1.99010 1.80361 1.95975 1.89450 1.92334 1.88506 1.91358 1.96130 1.91936 1.88808 1.89000 1.88988 2.10572 2.10096 2.07561 2.10622 2.08513 2.09183 2.10355 2.06760 2.11173 2.10607 2.08672 2.09038 2.10412 2.07056 2.10835 2.09575 2.09252 2.09490 2.09861 2.09200 2.09257 2.08645 2.09771 2.09902 2.09574 2.09211 2.09532 2.09816 2.09215 2.09287 2.08664 2.09800 2.09853 1.17073 -3.05960 -1.03264 2.83302 0.69957 -1.36340 -1.19551 2.95423 0.89126 -2.94046 1.18934 -0.88166 1.09552 -1.05787 -3.12886 0.95736 -1.14297 3.03361 -3.02875 1.15410 -0.95251 2.49825 -0.71034 -1.59862 1.47598 0.38394 -2.82465 -1.51981 2.76355 0.70249 2.61352 0.61370 -1.44736 0.59781 -1.40201 2.82012 -2.39295 0.79430 -0.20408 2.98317 1.81986 -1.27608 3.07489 -0.06950 -0.00097 3.13783 -3.07483 0.09307 0.00055 -3.11473 -3.09038 0.05411 0.00622 -3.13248 3.09386 -0.06653 -0.00286 3.11993 -0.00064 3.13558 -3.13943 -0.00321 0.00149 -3.13899 3.11609 -0.02439 -0.00387 -3.14038 3.13482 -0.00169 -0.00284 3.13955 -3.12523 0.01717 0.00267 3.13891 -3.13355 0.00269 -0.00309 -3.13932 3.13739 0.00115 -0.00190 -3.13917 3.13460 -0.00267 0.00523 -3.14069 -3.13716 0.00010 0.00004 0.00000 0.00002 0.00002 0.00006 -0.00009 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00006 -0.00012 0.00005 -0.00008 0.00012 -0.00004 -0.00006 -0.00033 0.00040 -0.00004 0.00005 -0.00001 -0.00003 -0.00011 0.00014 0.00002 -0.00005 0.00002 -0.00001 0.00006 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00434 -0.00415 -0.00401 0.00139 0.00198 0.00182 -0.00057 0.00002 -0.00013 -0.00012 -0.00001 -0.00003 0.00147 0.00158 0.00156 0.00007 -0.00004 0.00021 -0.00176 -0.00187 -0.00162 0.00156 0.00131 0.00068 0.00043 0.00130 0.00105 -0.00113 -0.00113 -0.00129 -0.00057 -0.00057 -0.00073 -0.00113 -0.00113 -0.00129 -0.00183 -0.00163 -0.00220 -0.00200 -0.00201 -0.00182 -0.00032 -0.00032 -0.00007 -0.00007 0.00023 0.00002 -0.00002 -0.00024 0.00038 0.00035 0.00018 0.00016 -0.00030 -0.00023 -0.00011 -0.00004 0.00003 0.00010 0.00004 0.00011 0.00014 0.00009 0.00035 0.00030 -0.00013 -0.00011 -0.00011 -0.00008 -0.00001 -0.00006 -0.00008 -0.00014 0.00009 0.00009 0.00002 0.00002 -0.00018 -0.00018 -0.00012 -0.00013 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00009 0.00011 0.00014 2.77698 1.86991 2.82465 2.80105 2.80163 2.89939 2.94183 2.11711 2.88779 2.12101 2.09332 2.67748 2.67834 2.08022 2.10001 2.08296 2.11322 2.08287 2.67496 2.68012 2.67086 2.07419 2.66964 2.07018 2.67345 2.07388 2.66736 2.07080 2.67284 2.07112 2.67355 2.07156 2.07096 2.67062 2.07098 2.67537 2.07134 2.07082 1.92407 2.03048 1.93493 1.94959 1.92449 1.98522 1.93230 1.89457 1.88678 1.83619 1.97064 1.96128 1.88535 1.89694 1.86535 1.87967 2.09646 2.10893 2.07588 1.99023 1.80344 1.95975 1.89470 1.92302 1.88525 1.91359 1.96118 1.91909 1.88822 1.89024 1.88990 2.10578 2.10085 2.07567 2.10614 2.08525 2.09179 2.10349 2.06727 2.11213 2.10604 2.08677 2.09037 2.10409 2.07046 2.10849 2.09577 2.09248 2.09493 2.09860 2.09206 2.09252 2.08649 2.09770 2.09899 2.09575 2.09210 2.09532 2.09816 2.09216 2.09286 2.08664 2.09800 2.09853 1.16639 -3.06375 -1.03666 2.83441 0.70156 -1.36158 -1.19608 2.95425 0.89112 -2.94057 1.18933 -0.88169 1.09700 -1.05628 -3.12730 0.95743 -1.14300 3.03382 -3.03051 1.15223 -0.95413 2.49981 -0.70903 -1.59794 1.47641 0.38524 -2.82360 -1.52094 2.76242 0.70120 2.61295 0.61313 -1.44809 0.59668 -1.40314 2.81882 -2.39478 0.79266 -0.20628 2.98116 1.81785 -1.27790 3.07458 -0.06981 -0.00104 3.13776 -3.07460 0.09309 0.00053 -3.11496 -3.09000 0.05447 0.00640 -3.13232 3.09356 -0.06676 -0.00298 3.11989 -0.00061 3.13568 -3.13939 -0.00310 0.00163 -3.13890 3.11644 -0.02409 -0.00400 -3.14049 3.13471 -0.00177 -0.00285 3.13949 -3.12531 0.01703 0.00276 3.13900 -3.13353 0.00272 -0.00327 -3.13950 3.13726 0.00103 -0.00189 -3.13918 3.13459 -0.00271 0.00529 -3.14060 -3.13705 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006829 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.358184e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 33 3 4 7 5 6 19 8 20 21 9 10 22 23 24 25 26 11 12 13 27 14 28 16 29 17 30 15 31 15 32 34 18 35 18 36 37 1.4694 0.9895 1.4946 1.4822 1.4824 1.5345 1.5566 1.1203 1.5281 1.1224 1.1078 1.4169 1.4172 1.1008 1.1113 1.1023 1.1182 1.1022 1.4155 1.4182 1.4133 1.0976 1.4128 1.0955 1.4147 1.0974 1.4115 1.0958 1.4144 1.096 1.4147 1.0962 1.0959 1.4132 1.0959 1.4157 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 6 3 3 4 2 2 2 5 5 6 2 2 2 8 8 20 3 3 9 1 1 1 3 3 22 2 2 2 24 24 25 4 4 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 33 4 7 7 5 6 19 6 19 19 8 20 21 20 21 21 9 10 10 3 22 23 22 23 23 24 25 26 25 26 26 11 12 12 13 27 27 14 28 28 16 29 29 17 30 30 15 31 31 15 32 32 14 34 34 18 35 35 18 36 36 17 37 37 110.2522 116.3811 110.8669 111.7524 110.2684 113.7806 110.709 108.5557 108.0847 105.1824 112.9106 112.3933 108.0136 108.6791 106.877 107.6913 120.1256 120.8311 118.9342 114.0242 103.3393 112.2855 108.5471 110.1992 108.006 109.6402 112.3745 109.9714 108.1787 108.2889 108.2823 120.6491 120.3764 118.9239 120.6773 119.4694 119.8531 120.5245 118.465 120.993 120.6692 119.5604 119.7702 120.5571 118.6345 120.7995 120.0773 119.8927 120.0292 120.2417 119.8629 119.8955 119.5447 120.1898 120.2647 120.0769 119.8692 120.0532 120.2159 119.8715 119.9126 119.5557 120.2068 120.2371 -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 = -0.0001|-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 = 0.0001|-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 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 33 33 33 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 6 6 19 19 2 2 2 5 5 5 19 19 19 2 2 20 20 21 21 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 27 27 5 5 28 28 8 8 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 35 35 12 12 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 3 22 23 5 6 19 5 6 19 8 20 21 8 20 21 24 25 26 24 25 26 9 10 9 10 9 10 1 22 23 1 22 23 1 22 23 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 18 35 18 35 18 36 18 36 14 34 14 34 13 34 13 34 17 37 17 37 16 37 16 67.078 -175.3024 -59.166 162.3201 40.0826 -78.117 -68.4976 169.2649 51.0652 -168.4758 68.1439 -50.5154 62.7689 -60.6114 -179.2707 54.8526 -65.4873 173.8129 -173.5348 66.1252 -54.5746 143.1391 -40.6995 -91.5942 84.5672 21.9981 -161.8405 -87.0789 158.3398 40.2498 149.7437 35.1623 -82.9276 34.2521 -80.3292 161.5809 -137.1059 45.5098 -11.6929 170.9229 104.2702 -73.1141 176.1783 -3.9819 -0.0555 179.7843 -176.175 5.3327 0.0314 -178.4609 -177.0656 3.1004 0.3561 -179.4778 177.265 -3.8121 -0.164 178.7589 -0.0367 179.6554 -179.876 -0.1838 0.0851 -179.851 178.5389 -1.3973 -0.2217 -179.9304 179.6119 -0.0968 -0.163 179.8829 -179.0624 0.9835 0.1528 179.846 -179.539 0.1543 -0.177 -179.87 179.7592 0.0661 -0.1087 -179.8609 179.5995 -0.1528 0.2996 -179.9482 -179.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.206075 0.000000 2.454933 1.509394 0.000000 3.142249 1.504830 2.474151 0.000000 3.684769 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|37 H 1S|2S 1.13231 0.85950 0.94431 0.89458 1.03247 1.11989 1.30373 0.23681 0.38419 0.50948 1.15956 0.83069 0.84039 0.80107 0.89352 0.89402 1.17667 0.11334 0.03986 0.39270 1.17437 0.81394 0.72984 0.63024 0.81101 0.87553 0.91041 -0.00279 0.05041 0.17851 1.17433 0.81399 0.72930 0.70147 0.84369 0.87632 0.91438 0.06708 0.12247 0.23207 1.17436 0.81388 0.75298 0.41470 0.88014 0.82104 0.89948 -0.06996 0.06747 -0.21915 1.17442 0.81411 0.74788 0.61893 0.93294 0.77036 0.88659 0.25394 0.08183 0.11584 1.17426 0.81427 0.73195 0.71475 0.96038 0.81536 0.91317 0.22306 0.11209 0.20527 1.17437 0.81394 0.75745 0.37480 0.89548 0.78373 0.91977 -0.11676 0.17762 -0.24855 1.17436 0.81400 0.75244 0.54287 0.88962 0.83237 0.90847 0.12379 0.21302 0.22634 1.17434 0.81398 0.75076 0.53511 0.90339 0.82806 0.90424 0.16816 0.15108 0.15779 1.17436 0.81403 0.75201 0.53995 0.91317 0.78658 0.93206 0.10111 0.23456 0.22192 1.17436 0.81399 0.75242 0.53957 0.92725 0.77883 0.92342 0.10923 0.20595 0.14666 1.17439 0.81411 0.75570 0.51152 0.89521 0.82048 0.90541 0.14042 0.13178 0.07656 1.17438 0.81410 0.75476 0.51891 0.88419 0.82695 0.91129 0.02225 0.18687 0.14640 1.17439 0.81414 0.75496 0.52539 0.89795 0.83094 0.89293 0.14243 0.19533 0.01984 1.17439 0.81412 0.75580 0.50801 0.91926 0.77666 0.92546 0.09908 0.20824 0.04118 1.17439 0.81411 0.75577 0.51080 0.90932 0.77744 0.93498 -0.01945 0.22548 0.14184 1.17439 0.81414 0.75550 0.52181 0.92593 0.78266 0.91262 0.13764 0.23045 -0.00450 0.50860 0.28235 0.51328 0.27046 0.51981 0.31856 0.51417 0.25075 0.51515 0.27638 0.51301 0.22591 0.51608 0.27748 0.51248 0.24453 0.52003 0.23546 0.51768 0.22466 0.52060 0.23860 0.51494 0.22464 0.51960 0.25093 0.51957 0.25062 0.49496 0.18163 0.51944 0.24838 0.51980 0.25062 0.51967 0.25064 0.51966 0.24790 0.7004 -1.8174 0.6106 2.0412 -98.7231 -118.1783 -98.5807 5.5594 -0.2089 3.7831 6.4376 -13.0176 6.5800 5.5594 -0.2089 3.7831 1.3903 -54.4841 -18.1154 2.9345 -45.6099 7.6153 1.8410 -7.7022 -10.0601 -1.5725 -5880.3134 -1286.4344 -661.8347 -188.2339 -165.6943 -119.8970 -12.8703 -127.9696 -6.2507 -1260.3314 -1077.5333 -298.9840 39.7330 -25.7027 -60.2027 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 0 222.1772999999999 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329993 0.000000 2.538648 1.494605 0.000000 3.156227 1.482186 2.529704 0.000000 3.778445 2.485436 1.534464 3.832134 0.000000 1.469426 2.556011 1.556620 2.937889 2.509553 0.000000 4.524060 1.482428 2.451501 2.454189 3.008833 3.853483 0.000000 4.604120 2.509095 3.870612 1.528135 4.939340 4.330668 3.000290 0.000000 4.411617 3.722006 2.558244 5.031764 1.416899 3.360513 3.966506 6.227458 0.000000 4.728621 2.929172 2.567535 4.262864 1.417235 3.303794 3.440416 5.033113 2.441146 0.000000 5.438143 3.711287 5.020020 2.558207 6.194704 5.459534 3.906659 1.415547 7.404584 6.393556 0.000000 5.429532 2.997533 4.374395 2.557050 5.091197 4.833411 3.466199 1.418246 6.468645 4.781311 2.440723 0.000000 5.707596 4.884175 3.862065 6.268166 2.459371 4.563333 5.013224 7.344465 1.413329 2.823757 8.576742 7.389290 0.000000 5.955269 4.308166 3.866576 5.667256 2.457295 4.520369 4.605952 6.360567 2.820380 1.412754 7.718297 5.964665 2.444502 0.000000 6.374948 5.124583 4.377878 6.538757 2.845111 5.043908 5.284818 7.405895 2.449872 2.451660 8.718747 7.177990 1.414437 1.414743 0.000000 6.783668 4.887438 6.280572 3.861141 7.331608 6.730059 4.951185 2.459306 8.588494 7.340525 1.414721 2.823216 9.678208 8.587284 9.682124 0.000000 6.774302 4.365086 5.772856 3.857025 6.420749 6.229232 4.605967 2.457494 7.790456 5.982616 2.820580 1.411511 8.637467 7.046643 8.315352 2.444449 0.000000 7.364951 5.155180 6.600726 4.372268 7.432570 7.060732 5.247888 2.845028 8.761944 7.169075 2.450023 2.451126 9.709353 8.297084 9.506808 1.413228 1.415733 0.000000 2.562305 2.161763 1.120327 2.964381 2.162639 2.142811 2.653892 4.378296 2.634656 3.447149 5.314535 5.120898 4.040891 4.611229 4.852396 6.649241 6.491219 7.157336 0.000000 3.101674 2.173504 2.908612 1.122376 4.352419 3.324681 2.760029 2.166457 5.352474 5.045264 2.624045 3.461467 6.683746 6.438712 7.152205 4.036063 4.622129 4.855571 2.917141 0.000000 2.612312 2.107027 2.702450 1.107780 4.007526 2.482638 3.397487 2.131971 5.222400 4.385750 3.139284 2.907990 6.442532 5.782894 6.682298 4.358999 4.192952 4.785988 3.277680 1.800717 0.000000 2.029159 3.451164 2.173720 4.020701 2.541547 1.100843 4.617309 5.402532 3.005204 3.373536 6.555003 5.812555 4.059090 4.338044 4.626923 7.818775 7.203851 8.103492 2.592293 4.368341 3.568862 0.000000 2.152337 2.692169 2.202838 2.894263 2.954391 1.111251 4.139463 4.032220 4.035777 3.277989 5.249195 4.293687 5.078380 4.497626 5.272785 6.394501 5.633054 6.559793 3.063646 3.565920 2.187168 1.789701 0.000000 5.060000 2.123938 2.654907 3.403495 2.602811 4.167489 1.102295 3.952513 3.391355 2.902061 4.938475 4.146307 4.226949 3.843045 4.421136 5.890980 5.238456 6.023580 2.896801 3.790189 4.216262 4.722105 4.484456 0.000000 4.532315 2.170276 2.788775 2.801940 3.534774 4.164806 1.118241 3.494653 4.215950 4.277015 4.099825 4.271090 5.362087 5.408766 5.878666 5.232986 5.363522 5.780974 2.520715 2.641488 3.787722 4.903308 4.668294 1.798510 0.000000 5.307475 2.128052 3.408569 2.667279 3.942598 4.674537 1.102207 2.597193 4.979739 4.086222 3.352261 2.895800 5.927151 5.196424 6.024312 4.171983 3.808943 4.368137 3.704357 3.048809 3.684540 5.521779 4.768180 1.786741 1.799615 0.000000 4.190121 4.040555 2.753337 5.194483 2.177744 3.471935 4.230130 6.514373 1.097619 3.435867 7.568895 6.970622 2.178685 3.917995 3.443260 8.836029 8.324191 9.174020 2.381691 5.288974 5.402836 3.089096 4.367596 3.810494 4.195027 5.313340 0.000000 4.756852 2.611012 2.750755 3.757687 2.165324 3.367377 3.281730 4.283714 3.426762 1.095490 5.678490 3.835803 3.918923 2.188574 3.450113 6.517361 4.987994 6.232064 3.783289 4.699756 3.845960 3.703394 3.035617 2.978264 4.274833 3.689542 4.330634 0.000000 5.251256 4.003512 5.134136 2.760229 6.448317 5.536305 4.151064 2.177371 7.540554 6.868206 1.097443 3.436117 8.801399 8.230667 9.110483 2.178896 3.918002 3.442462 5.210916 2.358998 3.344107 6.621688 5.502710 5.242243 4.054112 3.773945 7.545266 6.279199 0.000000 5.220681 2.718043 3.925775 2.740458 4.388882 4.364848 3.361831 2.168363 5.791843 3.873775 3.427721 1.095820 6.596771 4.993830 6.265523 3.918857 2.185675 3.448932 4.832877 3.807623 2.935670 5.230697 3.737981 3.809670 4.335216 3.007574 6.418998 2.857380 4.332976 0.000000 6.388663 5.834653 4.734488 7.192921 3.449508 5.380934 5.876644 8.324131 2.177760 3.919719 9.511714 8.436903 1.095983 3.439363 2.180225 10.645723 9.691555 10.730770 4.723423 7.507909 7.376702 4.769663 5.993638 5.077577 6.085979 6.820695 2.505916 5.014804 9.666322 7.671910 0.000000 6.779494 4.965128 4.742636 6.246147 3.448080 5.316654 5.253819 6.734292 3.916594 2.177117 8.102270 6.114384 3.438641 1.096220 2.179257 8.829139 7.042681 8.365472 5.577150 7.119404 6.332295 5.187782 5.102824 4.505858 6.162148 5.666439 5.014206 2.522827 8.729476 5.083909 4.346611 0.000000 0.989501 3.138579 2.799369 2.547451 4.229848 2.035912 4.309632 3.907068 5.031793 5.089378 4.592933 4.875554 6.369185 6.413732 6.967422 5.937284 6.156614 6.611688 2.839637 2.362822 1.995070 2.873894 2.434841 5.031943 4.285227 4.943838 4.846173 4.940386 4.347561 4.850197 7.107842 7.179910 0.000000 7.424594 6.189657 5.473638 7.608123 3.941009 6.094477 6.285416 8.419503 3.443770 3.445419 9.737759 8.105382 2.181879 2.182957 1.095900 10.651388 9.176446 10.402783 5.927172 8.238667 7.745245 5.612309 6.283229 5.363880 6.882004 6.970435 4.349177 4.358977 10.161865 7.160498 2.514005 2.513452 8.042359 0.000000 7.529038 5.824882 7.181615 4.735324 8.294583 7.619817 5.797709 3.449030 9.506779 8.377639 2.178700 3.919111 10.632820 9.633974 10.694509 1.095912 3.439547 2.179335 7.444911 4.713467 5.231382 8.717660 7.340026 6.763426 5.930170 5.016285 9.681708 7.584550 2.505415 5.014703 11.571697 9.898025 6.630355 11.671682 0.000000 7.516281 5.036340 6.382182 4.731562 6.824256 6.823118 5.270772 3.448292 8.197109 6.168733 3.916673 2.175994 8.900753 7.073037 8.407609 3.438380 1.096102 2.180235 7.195783 5.591423 4.985982 7.720862 6.133273 5.733274 6.137243 4.476453 8.841856 5.125062 5.014090 2.518599 9.973430 6.898631 6.978994 9.180718 4.346682 0.000000 8.443353 6.221268 7.674484 5.468005 8.452175 8.133310 6.244729 3.940856 9.783606 8.108563 3.444175 3.444547 10.682628 9.169915 10.410447 2.180911 2.183493 1.095828 8.239685 5.930348 5.856358 9.167072 7.593491 6.968222 6.775267 5.305421 10.224932 7.144577 4.348472 4.356896 11.710041 9.153149 7.680667 11.265307 2.513401 2.514173 0.000000 0.7901309 0.2087693 0.1815724 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10731 NPrTT= 54391 LenC2= 9595 LenP2D= 31221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.727397232283 -749.828883950313 -0.101486718030 -750.004854123891 -0.175970173578 -750.012101704989 -0.007247581097 -750.017463373513 -0.005361668525 -750.017682544222 -0.000219170709 -750.017706931724 -0.000024387502 -750.017894992517 -0.000188060794 -750.017895050800 -0.000000058283 -750.017895293486 -0.000000242685 -750.017895436557 -0.000000143072 -750.017895444809 -0.000000008252 -750.017895444972 -0.000000000163 -750.017895445024 -0.000000000052 -750.017895445039 -0.000000000015 -750.017895445 15 7.467713321749e+02 -4.249381707472e+03 1.500106761324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75541930e-01 -7.15033228e-01 2.40230044e-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 8 7 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 1 0.008244351 0.029402764 0.005093307 -0.001919332 0.002481531 0.015103703 -0.000635435 -0.006068588 -0.012196979 -0.003499141 0.000877061 -0.011437310 0.010142640 0.006822664 0.008051497 -0.010205995 0.002537378 0.002914554 0.005149947 -0.004823366 -0.013297094 -0.006537909 0.004849022 0.008265604 -0.000787562 0.001838011 0.003355883 0.005026337 0.000957544 -0.005975359 -0.000013476 0.000813796 0.002820807 -0.005291013 0.001040185 -0.006772917 -0.008044852 -0.000504366 0.007424898 -0.000146492 -0.004426002 -0.009061056 -0.008540675 -0.006273735 -0.001853151 0.008437599 -0.000727121 0.007227431 0.001115194 -0.002347861 -0.009229300 0.009621456 -0.003394273 -0.002152600 0.000052453 -0.001964175 -0.004657340 -0.000912574 -0.000658368 0.002101575 0.001430703 -0.011153044 0.004418576 0.001616327 -0.005646327 -0.000241592 -0.001646927 -0.008074785 -0.002063138 -0.000352181 0.000716805 0.002085887 -0.002861080 0.002775894 0.009204301 0.001011978 0.001752511 0.000260152 0.001544161 0.002996035 0.004159986 0.003073344 0.000231022 -0.002358177 -0.002237961 0.001723769 0.005589567 -0.003141830 0.000100428 -0.000651236 -0.003678792 -0.000638342 0.003289412 -0.000446430 -0.002518962 -0.004214406 -0.001379732 0.004381074 -0.001732669 -0.004228331 -0.003142757 -0.000797933 0.003867540 -0.000643006 0.003385562 0.001099227 -0.001300516 -0.004773546 0.005074464 -0.001991899 -0.001286899 0.029402764 0.005785987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.031968858929 -750.032024425885 -0.000055566956 -750.032024525413 -0.000000099528 -750.031923111901 0.000101413512 -750.031922721831 0.000000390069 -750.031923567675 -0.000000845843 -750.031923671083 -0.000000103408 -750.031923678542 -0.000000007459 -750.031923678800 -0.000000000258 -750.031923678833 -0.000000000033 -750.031923678851 -0.000000000018 -750.031923679 11 7.460858972673e+02 -4.226768875971e+03 1.489157458243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 -18.759593 -13.998621 -9.945213 -9.936169 -9.935832 -9.917805 -9.912910 -9.909367 -9.908463 -9.908116 -9.908073 -9.906397 -9.905982 -9.905516 -9.905200 -9.904280 -9.903975 -9.900447 -0.926846 -0.846491 -0.780139 -0.773124 -0.713275 -0.688816 -0.675511 -0.672370 -0.651714 -0.632061 -0.588860 -0.558800 -0.547387 -0.544472 -0.524385 -0.508568 -0.468328 -0.460075 -0.455633 -0.438918 -0.421375 -0.417808 -0.403615 -0.399477 -0.391378 -0.383171 -0.373421 -0.370805 -0.369886 -0.360920 -0.356036 -0.347254 -0.337239 -0.327643 -0.318618 -0.312478 -0.308784 -0.301243 -0.297129 -0.292024 -0.274562 -0.231330 -0.228419 -0.225180 -0.221943 -0.212259 -0.172675 -0.043851 -0.040531 -0.037843 -0.036094 0.037333 0.079101 0.085403 0.090020 0.092008 0.099693 0.103832 0.105480 0.114565 0.120082 0.126083 0.130247 0.130994 0.136055 0.138728 0.143626 0.151929 0.154162 0.165046 0.169062 0.172591 0.181021 0.187606 0.188986 0.195905 0.208010 0.216204 0.219753 0.224638 0.229603 0.246395 0.255895 0.259925 0.267412 0.273227 0.279636 0.282540 0.288764 0.291673 0.304314 0.308558 0.320782 0.323205 0.330637 0.337525 0.347310 0.352680 0.355980 0.358084 0.365892 0.369500 0.370379 0.385993 0.392018 0.394729 0.397762 0.406698 0.407735 0.412553 0.413831 0.422890 0.433093 0.438973 0.444013 0.450916 0.454367 0.463206 0.483072 0.492125 0.499841 0.511843 0.517440 0.523988 0.533677 0.546584 0.567093 0.582407 0.615797 0.616127 0.620520 0.627098 0.628601 0.633460 0.650958 0.661065 0.677813 0.712877 0.723851 0.735808 0.763209 0.763935 0.828096 0.846269 0.871348 0.886567 0.896135 0.899579 0.910051 0.924123 0.934973 0.938577 0.959376 0.979218 0.994582 1.007868 1.017317 1.035972 1.046762 1.059412 1.076265 1.091987 1.097174 1.127939 1.130626 1.148687 1.161344 1.171825 1.187385 1.189477 1.210819 1.235341 1.261375 1.273607 1.334263 1.350146 1.371728 1.380441 1.484950 1.508265 1.594226 1.691711 22.303762 22.359740 22.509631 22.537102 22.550774 22.559944 22.567654 22.590219 22.629636 22.648839 22.662170 22.676798 22.688666 22.696094 22.774248 22.786563 31.543689 41.497290 29.118673 22.049305 15.958912 15.957696 15.957105 15.955098 15.954839 15.955871 15.955686 15.956282 15.955086 15.955892 15.956818 15.955753 15.956332 15.954832 15.954447 15.954373 2.523348 1.739326 1.480023 1.512951 1.523522 1.612482 1.606816 1.606565 1.607888 1.546314 1.572920 1.494572 1.445377 1.450349 1.479169 1.442526 1.083693 1.124521 1.110376 1.361526 1.284965 1.291869 1.348345 1.332575 1.266286 1.268999 1.192009 1.213245 1.308506 1.331718 1.231826 1.310507 1.184421 1.276361 1.001332 1.130627 1.416915 1.354596 1.380106 1.529746 2.018946 1.707236 1.132931 1.142097 1.226429 1.702550 1.670543 1.404594 1.373753 1.362715 1.451122 1.527676 1.363839 1.463083 1.447798 1.446354 1.261176 1.398882 1.288594 1.225988 1.238345 1.324910 1.188282 1.152073 1.305817 1.231398 1.291574 1.338179 1.350388 1.170117 1.367507 1.417338 1.511883 1.201647 1.308739 1.398192 1.133623 1.511218 1.290322 1.238113 1.426545 1.240233 1.246798 1.367356 1.382845 1.382999 1.410785 1.446314 1.371765 1.440391 1.716034 1.475056 1.529954 1.822825 1.546101 1.589957 1.450602 1.901791 1.845142 2.053855 1.843183 1.726329 1.467995 1.677111 1.881021 1.687174 1.613189 1.696875 1.800131 1.962406 2.116913 1.839032 1.975582 1.540348 2.165721 2.227245 2.034677 2.102146 2.152966 1.992893 1.859075 1.856532 1.959777 1.821538 1.931074 1.872289 2.278704 2.136008 2.202099 2.443678 2.289857 2.464667 2.886692 2.484875 2.030433 2.096971 2.044703 2.845376 2.829508 2.591651 2.532411 2.407933 2.572361 2.553977 2.910366 2.743935 2.886835 2.984961 2.884000 2.929023 2.921476 2.909957 2.761699 2.829243 2.867071 2.959462 2.895368 3.004136 2.945935 2.941889 2.931989 2.609029 2.693742 2.702025 2.642560 2.650964 2.613540 2.716915 2.613862 2.635221 2.717406 2.754459 2.914369 2.908860 2.816657 2.828137 3.112235 2.790227 2.911714 3.021604 3.747425 4.703734 57.407978 57.407573 57.407085 57.410808 57.405043 57.405696 57.399731 57.391182 57.402305 57.398504 57.390065 57.389907 57.397280 57.397509 57.381400 57.382813 80.071736 105.849690 7.460858972673D+02 PT4964.300S 2017-12-18T04:38:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N 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 H -0.417268 -0.141807 -0.171479 -0.475097 0.465049 -0.396840 -0.664546 0.468167 -0.477279 -0.386906 -0.469760 -0.371675 -0.225584 -0.240112 -0.248302 -0.222208 -0.224682 -0.250643 0.209050 0.216261 0.161630 0.235081 0.208463 0.261076 0.206444 0.242992 0.244512 0.257665 0.240796 0.260424 0.229464 0.229815 0.323412 0.232180 0.229577 0.229690 0.232440 0.00000 -9.91780 -9.91291 -9.90937 -9.90846 -9.90812 -9.90807 -9.90640 -9.90598 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|37 H 1S|2S 1.13236 0.85947 0.94695 0.90584 1.05456 1.13638 1.24391 0.27005 0.41744 0.46990 1.15939 0.83090 0.82648 0.77316 0.88737 0.94911 1.17287 0.08027 0.09815 0.36457 1.17437 0.81396 0.72818 0.62469 0.80398 0.86893 0.92129 0.00470 0.01336 0.18072 1.17430 0.81411 0.72646 0.70913 0.83532 0.87302 0.93647 0.06363 0.15176 0.22667 1.17441 0.81393 0.75388 0.42424 0.89540 0.82116 0.86174 -0.12393 0.07861 -0.12119 1.17443 0.81413 0.74290 0.63970 0.94956 0.76879 0.85949 0.27363 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AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000234876 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5474.inp" -scrdir="/scratch/" chk=000234876-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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| 0.000235 0.000062 0.082825 0.028398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4936149266 218 508 218 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329994 0.000000 2.538648 1.494605 0.000000 3.156227 1.482187 2.529703 0.000000 3.778446 2.485436 1.534464 3.832135 0.000000 1.469426 2.556012 1.556620 2.937889 2.509554 0.000000 4.524060 1.482428 2.451501 2.454190 3.008834 3.853483 0.000000 4.604121 2.509096 3.870612 1.528136 4.939340 4.330668 3.000291 0.000000 4.411617 3.722007 2.558244 5.031764 1.416899 3.360513 3.966506 6.227459 0.000000 4.728621 2.929172 2.567535 4.262864 1.417235 3.303794 3.440416 5.033113 2.441146 0.000000 5.438143 3.711287 5.020020 2.558207 6.194704 5.459535 3.906660 1.415546 7.404584 6.393556 0.000000 5.429532 2.997533 4.374394 2.557050 5.091197 4.833411 3.466199 1.418246 6.468645 4.781310 2.440723 0.000000 5.707595 4.884174 3.862065 6.268166 2.459371 4.563333 5.013224 7.344465 1.413329 2.823757 8.576742 7.389290 0.000000 5.955269 4.308166 3.866577 5.667256 2.457295 4.520369 4.605952 6.360568 2.820380 1.412755 7.718297 5.964665 2.444502 0.000000 6.374947 5.124583 4.377878 6.538757 2.845110 5.043907 5.284818 7.405895 2.449871 2.451660 8.718747 7.177990 1.414437 1.414742 0.000000 6.783667 4.887437 6.280571 3.861140 7.331608 6.730059 4.951185 2.459305 8.588494 7.340525 1.414720 2.823216 9.678207 8.587284 9.682124 0.000000 6.774302 4.365086 5.772855 3.857025 6.420748 6.229232 4.605967 2.457493 7.790456 5.982616 2.820580 1.411511 8.637467 7.046643 8.315352 2.444449 0.000000 7.364950 5.155180 6.600725 4.372268 7.432571 7.060732 5.247888 2.845028 8.761945 7.169074 2.450023 2.451125 9.709353 8.297084 9.506808 1.413228 1.415733 0.000000 2.562304 2.161763 1.120327 2.964381 2.162640 2.142810 2.653892 4.378296 2.634656 3.447149 5.314535 5.120898 4.040891 4.611229 4.852395 6.649241 6.491218 7.157336 0.000000 3.101675 2.173505 2.908613 1.122376 4.352421 3.324681 2.760029 2.166457 5.352475 5.045264 2.624045 3.461467 6.683747 6.438713 7.152205 4.036062 4.622128 4.855570 2.917142 0.000000 2.612312 2.107028 2.702450 1.107780 4.007527 2.482639 3.397487 2.131971 5.222401 4.385750 3.139284 2.907990 6.442533 5.782895 6.682298 4.358998 4.192952 4.785988 3.277680 1.800717 0.000000 2.029159 3.451165 2.173721 4.020701 2.541548 1.100843 4.617310 5.402532 3.005204 3.373536 6.555004 5.812555 4.059090 4.338044 4.626923 7.818774 7.203851 8.103492 2.592293 4.368342 3.568862 0.000000 2.152337 2.692169 2.202838 2.894263 2.954391 1.111252 4.139463 4.032220 4.035777 3.277989 5.249195 4.293687 5.078380 4.497626 5.272785 6.394500 5.633054 6.559793 3.063645 3.565920 2.187168 1.789701 0.000000 5.060000 2.123937 2.654906 3.403495 2.602811 4.167489 1.102295 3.952513 3.391355 2.902060 4.938476 4.146307 4.226949 3.843045 4.421136 5.890980 5.238456 6.023581 2.896801 3.790190 4.216262 4.722105 4.484456 0.000000 4.532315 2.170277 2.788775 2.801941 3.534774 4.164806 1.118241 3.494654 4.215950 4.277014 4.099825 4.271091 5.362087 5.408766 5.878665 5.232986 5.363522 5.780974 2.520715 2.641489 3.787723 4.903308 4.668294 1.798510 0.000000 5.307475 2.128052 3.408569 2.667279 3.942598 4.674536 1.102207 2.597193 4.979739 4.086221 3.352261 2.895800 5.927150 5.196424 6.024311 4.171983 3.808943 4.368137 3.704357 3.048809 3.684540 5.521779 4.768179 1.786741 1.799615 0.000000 4.190121 4.040555 2.753338 5.194483 2.177745 3.471935 4.230130 6.514374 1.097620 3.435867 7.568895 6.970622 2.178686 3.917995 3.443260 8.836029 8.324191 9.174020 2.381692 5.288975 5.402837 3.089097 4.367597 3.810494 4.195027 5.313340 0.000000 4.756852 2.611012 2.750755 3.757688 2.165323 3.367377 3.281730 4.283715 3.426761 1.095489 5.678490 3.835804 3.918922 2.188574 3.450112 6.517361 4.987994 6.232064 3.783288 4.699757 3.845961 3.703395 3.035617 2.978263 4.274833 3.689541 4.330634 0.000000 5.251256 4.003512 5.134136 2.760229 6.448317 5.536305 4.151065 2.177372 7.540555 6.868206 1.097443 3.436117 8.801399 8.230668 9.110482 2.178896 3.918002 3.442462 5.210916 2.358997 3.344107 6.621689 5.502710 5.242244 4.054113 3.773945 7.545267 6.279200 0.000000 5.220681 2.718043 3.925774 2.740458 4.388881 4.364849 3.361832 2.168363 5.791843 3.873774 3.427722 1.095820 6.596771 4.993830 6.265522 3.918857 2.185675 3.448933 4.832876 3.807623 2.935671 5.230698 3.737980 3.809670 4.335216 3.007573 6.418999 2.857380 4.332977 0.000000 6.388662 5.834653 4.734488 7.192921 3.449508 5.380933 5.876644 8.324131 2.177759 3.919719 9.511714 8.436902 1.095983 3.439363 2.180225 10.645722 9.691554 10.730769 4.723423 7.507910 7.376702 4.769663 5.993637 5.077576 6.085978 6.820694 2.505916 5.014803 9.666322 7.671910 0.000000 6.779494 4.965128 4.742636 6.246147 3.448079 5.316654 5.253819 6.734292 3.916593 2.177118 8.102271 6.114384 3.438640 1.096220 2.179257 8.829139 7.042681 8.365472 5.577150 7.119405 6.332296 5.187783 5.102824 4.505858 6.162148 5.666439 5.014207 2.522827 8.729476 5.083909 4.346611 0.000000 0.989501 3.138580 2.799369 2.547451 4.229848 2.035912 4.309632 3.907069 5.031793 5.089378 4.592934 4.875554 6.369185 6.413732 6.967422 5.937284 6.156614 6.611688 2.839637 2.362822 1.995070 2.873894 2.434841 5.031944 4.285227 4.943838 4.846173 4.940386 4.347562 4.850198 7.107841 7.179910 0.000000 7.424594 6.189657 5.473638 7.608123 3.941008 6.094476 6.285416 8.419503 3.443770 3.445419 9.737759 8.105382 2.181879 2.182957 1.095900 10.651388 9.176446 10.402783 5.927172 8.238667 7.745245 5.612309 6.283228 5.363880 6.882004 6.970435 4.349177 4.358977 10.161865 7.160497 2.514005 2.513452 8.042359 0.000000 7.529038 5.824882 7.181614 4.735324 8.294583 7.619817 5.797709 3.449029 9.506779 8.377638 2.178699 3.919111 10.632819 9.633974 10.694508 1.095912 3.439546 2.179334 7.444910 4.713466 5.231381 8.717659 7.340025 6.763426 5.930170 5.016285 9.681708 7.584549 2.505415 5.014703 11.571696 9.898025 6.630355 11.671682 0.000000 7.516282 5.036340 6.382182 4.731562 6.824255 6.823118 5.270773 3.448292 8.197109 6.168733 3.916673 2.175994 8.900752 7.073037 8.407609 3.438380 1.096102 2.180235 7.195783 5.591424 4.985982 7.720863 6.133273 5.733274 6.137243 4.476452 8.841857 5.125062 5.014091 2.518599 9.973429 6.898632 6.978994 9.180717 4.346682 0.000000 8.443353 6.221268 7.674484 5.468005 8.452175 8.133311 6.244729 3.940855 9.783606 8.108563 3.444175 3.444547 10.682628 9.169915 10.410446 2.180912 2.183493 1.095828 8.239685 5.930348 5.856358 9.167072 7.593491 6.968222 6.775268 5.305422 10.224933 7.144577 4.348473 4.356896 11.710041 9.153150 7.680668 11.265307 2.513402 2.514173 0.000000 C16H19NO 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 0 222.1772999999999 AuxInfo=1/0/N:7,18,15,16,17,13,14,11,12,9,10,4,6,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37ONCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s3;s2;s4;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s4;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7901309 0.2087693 0.1815724 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= 10731 NPrTT= 54391 LenC2= 9595 LenP2D= 31221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.758874892739 -749.851952098241 -0.093077205501 -750.017654753352 -0.165702655112 -750.025694939061 -0.008040185709 -750.031550238530 -0.005855299469 -750.031863953283 -0.000313714753 -750.031885250124 -0.000021296841 -750.031924142920 -0.000038892797 -750.031924171875 -0.000000028955 -750.031924593891 -0.000000422016 -750.031924815357 -0.000000221466 -750.031924826167 -0.000000010810 -750.031924826842 -0.000000000675 -750.031924826880 -0.000000000038 -750.031924826920 -0.000000000040 -750.031924827 15 7.460859175175e+02 -4.226769207132e+03 1.489157749861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.59D+02 6.36D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.61D+01 1.19D+00. 111 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 3.23D-01 6.65D-02. 111 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 5.20D-05 6.12D-04. 64 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.46D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.30D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 6.97D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.939 4.211 173.486 -0.434 26.027 118.145 386.818 5.103 340.579 -1.834 81.787 211.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2836.800S 2017-12-18T04:51:06.000+01:00 -18.75959 -13.99861 -9.94521 -9.93616 -9.93584 -9.91781 -9.91289 -9.90938 -9.90847 -9.90812 -9.90808 -9.90639 -9.90598 -9.90551 -9.90519 -9.90427 -9.90398 -9.90043 -0.92685 -0.84649 -0.78014 -0.77312 -0.71327 -0.68881 -0.67551 -0.67236 -0.65171 -0.63206 -0.58886 -0.55880 -0.54739 -0.54446 -0.52438 -0.50857 -0.46833 -0.46007 -0.45564 -0.43892 -0.42138 -0.41781 -0.40362 -0.39947 -0.39137 -0.38317 -0.37342 -0.37080 -0.36988 -0.36092 -0.35603 -0.34725 -0.33724 -0.32764 -0.31862 -0.31248 -0.30879 -0.30124 -0.29712 -0.29202 -0.27456 -0.23132 -0.22842 -0.22517 -0.22194 -0.21225 -0.17267 -0.04385 -0.04053 -0.03783 -0.03609 0.03733 0.07911 0.08539 0.09002 0.09201 0.09970 0.10383 0.10549 0.11457 0.12010 0.12609 0.13025 0.13100 0.13606 0.13873 0.14363 0.15194 0.15416 0.16505 0.16907 0.17260 0.18103 0.18761 0.18901 0.19590 0.20803 0.21621 0.21978 0.22466 0.22961 0.24642 0.25591 0.25993 0.26744 0.27324 0.27966 0.28253 0.28873 0.29171 0.30434 0.30857 0.32077 0.32323 0.33065 0.33753 0.34734 0.35269 0.35600 0.35809 0.36590 0.36952 0.37038 0.38597 0.39202 0.39472 0.39774 0.40658 0.40773 0.41257 0.41380 0.42288 0.43309 0.43900 0.44401 0.45092 0.45439 0.46321 0.48307 0.49213 0.49988 0.51185 0.51745 0.52399 0.53368 0.54661 0.56708 0.58242 0.61579 0.61614 0.62053 0.62711 0.62861 0.63345 0.65094 0.66099 0.67777 0.71288 0.72385 0.73581 0.76325 0.76396 0.82813 0.84629 0.87135 0.88656 0.89614 0.89958 0.91006 0.92412 0.93498 0.93858 0.95939 0.97923 0.99458 1.00787 1.01733 1.03598 1.04677 1.05942 1.07625 1.09200 1.09715 1.12796 1.13063 1.14870 1.16135 1.17184 1.18740 1.18950 1.21082 1.23536 1.26139 1.27362 1.33428 1.35015 1.37174 1.38044 1.48494 1.50825 1.59425 1.69173 22.30376 22.35974 22.50963 22.53710 22.55077 22.55995 22.56766 22.59023 22.62963 22.64885 22.66217 22.67680 22.68866 22.69611 22.77425 22.78657 31.54370 41.49729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N 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 H -0.436871 -0.142291 -0.134281 -0.511003 0.421825 -0.425565 -0.648416 0.452089 -0.446177 -0.379425 -0.460222 -0.370012 -0.221350 -0.226049 -0.245248 -0.220036 -0.226488 -0.243837 0.208891 0.191869 0.226148 0.253795 0.204137 0.251031 0.191872 0.248924 0.238491 0.258820 0.233424 0.253343 0.224992 0.223983 0.345313 0.227662 0.226092 0.225915 0.228657 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 N C C C C C C C C C C C C C C C C -0.091558 -0.142291 0.074610 -0.092986 0.421825 0.032367 0.043410 0.452089 -0.207686 -0.120605 -0.226799 -0.116669 0.003641 -0.002067 -0.017586 0.006056 -0.000573 -0.015179 0.00000 4.28806896e-01 -4.81953029e-01 2.91482922e-01 2.38938781e+02 4.21086306e+00 1.73485603e+02 -4.33530110e-01 2.60268683e+01 1.18144607e+02 -6.4239 -0.0003 -0.0002 0.0004 3.8663 11.2406 18.3640 27.9519 37.2065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0190 27.4984 37.1050 61.9813 86.3696 108.0050 137.4347 158.8094 195.4395 213.4588 234.9729 254.1730 273.7972 301.1992 309.7451 341.6116 372.2322 404.2824 405.5817 445.9489 484.1266 504.7620 533.7061 607.4510 616.3405 618.8835 635.0805 703.9518 707.0010 747.5259 765.5997 787.5327 808.1978 845.5695 856.1720 859.4254 913.2433 920.1166 937.5927 971.9366 979.6819 982.5706 989.5189 990.6386 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