Gaussian 09 GINC-KIMIK2030 CBGUSER 000186466 EM64L-G09RevD.01 9-Oct-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 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3930.inp" -scrdir="/scratch/" chk=000186466.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 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 15.9949146 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 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 2 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 4 9 9 14 10 14 6 7 8 9 19 20 21 22 23 24 25 26 27 11 12 15 28 16 29 15 16 17 18 30 31 32 33 34 35 36 37 1.4059 1.4127 1.2006 1.2121 1.4443 1.4403 1.532 1.5319 1.5331 1.5437 1.0989 1.0969 1.0966 1.0981 1.0977 1.0956 1.0987 1.0958 1.0971 1.4064 1.4072 1.3934 1.0948 1.3943 1.0897 1.4053 1.4034 1.4938 1.495 1.0896 1.0885 1.0973 1.0999 1.0995 1.1032 1.0996 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 10 6 6 6 7 7 8 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 2 4 4 11 10 10 15 10 10 16 15 15 16 3 3 4 11 11 13 12 12 13 13 13 13 32 32 33 14 14 14 35 35 36 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 9 10 14 14 7 8 9 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 5 5 11 12 12 15 28 28 16 29 29 16 17 17 4 18 18 13 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 118.1916 112.429 115.7935 126.125 110.8715 111.2614 108.2571 110.9623 107.5434 107.7824 111.5124 111.9701 111.0922 107.5516 107.3135 107.157 111.7822 111.9104 111.2056 106.5199 107.5383 107.6218 111.524 112.1034 110.9233 107.8492 107.1425 107.0493 121.8678 107.6504 130.4528 121.4446 118.2329 120.2518 119.3838 120.6666 119.9419 119.6931 119.8987 120.4064 119.2719 119.8916 120.8363 118.561 124.8046 116.4056 120.863 119.2897 119.8471 120.5341 119.4451 120.02 112.8488 111.11 111.3214 107.0244 107.0461 107.1908 110.5593 113.0115 110.2386 107.8315 107.1348 107.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 1 1 14 14 1 1 10 10 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 16 3 3 3 4 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 4 4 9 9 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 14 2 5 11 12 11 12 3 18 3 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 15 28 15 28 16 29 16 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 35 36 37 35 36 37 80.707 -74.5032 6.1341 -175.6345 -151.2111 31.8402 0.9247 -176.024 177.2865 -7.9431 25.9607 -159.2689 -179.2763 -58.7096 61.0614 56.723 177.2896 -62.9393 -61.5349 59.0317 178.8028 57.5322 176.9239 -62.6748 -178.2964 -58.9047 61.4966 -60.6434 58.7483 179.1496 -58.6953 -179.7464 60.6454 177.3554 56.3044 -63.3039 59.8481 -61.2029 179.1888 58.4025 -123.5714 178.2536 -3.7204 -62.0488 115.9772 -176.5655 2.4259 0.3223 179.3137 177.0853 -2.4196 0.0989 -179.4061 -0.5647 179.5553 -179.5635 0.5564 -0.2843 -179.9525 179.2181 -0.4502 0.3822 -179.7384 -179.7995 0.0799 0.0478 179.7141 -179.7688 -0.1024 177.6537 -62.1318 57.2601 -2.5309 117.6836 -122.9245 -101.8766 137.1516 16.3949 83.7185 -37.2533 -158.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9724 LenP2D= 31461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00242 0.00328 0.00343 0.00344 0.00815 0.00850 0.01103 0.01216 0.01496 0.01554 0.01824 0.02009 0.02061 0.02084 0.02098 0.02111 0.02118 0.02130 0.02608 0.03725 0.04518 0.04623 0.05393 0.05434 0.05459 0.05474 0.05504 0.05664 0.05720 0.05745 0.07175 0.07236 0.07250 0.07471 0.14673 0.15107 0.15200 0.15717 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16021 0.16030 0.16064 0.16141 0.16153 0.21817 0.21946 0.22882 0.23747 0.24284 0.24999 0.25001 0.25127 0.25532 0.26919 0.27808 0.29129 0.29204 0.29294 0.29593 0.32520 0.33296 0.33362 0.33470 0.33685 0.33707 0.33753 0.33832 0.33869 0.33913 0.33946 0.33990 0.34018 0.34049 0.34119 0.34163 0.34215 0.34506 0.34814 0.34948 0.35414 0.36309 0.39679 0.41000 0.41553 0.43095 0.44027 0.44404 0.45423 0.45724 0.48650 0.56393 0.92801 0.99322 RFO step: Lambda=-1.07627511D-06. 1 2 3 0.00279594 0.00000304 0.00000000 0.00000165 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.75985 2.75559 2.33741 2.38984 2.71527 2.66078 2.94278 2.92621 2.94274 2.90603 2.08471 2.08826 2.08829 2.08560 2.08577 2.08789 2.08402 2.08877 2.08840 2.68675 2.67904 2.66122 2.05976 2.66582 2.06457 2.68180 2.67573 2.86947 2.87436 2.07324 2.07242 2.08584 2.09113 2.09063 2.08871 2.08397 2.07835 1.98305 1.99580 2.02767 2.25942 1.92412 1.91556 1.90445 1.92574 1.88690 1.90665 1.94210 1.94368 1.90161 1.89821 1.89190 1.88479 1.94276 1.94358 1.90798 1.87855 1.89488 1.89477 1.94376 1.94331 1.90246 1.89565 1.89362 1.88345 2.13002 1.90618 2.24690 2.11468 2.08459 2.08392 2.08370 2.09070 2.10867 2.09488 2.09478 2.09349 2.04905 2.11258 2.12154 2.10635 2.14745 2.02938 2.13251 2.06771 2.08296 2.12225 2.07542 2.08549 1.94627 1.94287 1.94375 1.87923 1.88050 1.86762 1.93058 1.95542 1.87472 1.88703 1.89689 1.91863 1.57933 -1.58578 0.07764 -3.07742 -2.87301 0.26954 0.29591 -2.84473 -3.09317 0.04533 0.02068 -3.12400 3.09711 -1.06504 1.01213 0.97241 3.09344 -1.11258 -1.11633 1.00471 3.08187 1.03538 3.13174 -1.05784 -3.12914 -1.03278 1.06082 -1.04507 1.05129 -3.13830 -1.00981 -3.12847 1.07889 -3.13355 1.03098 -1.04485 1.07759 -1.04107 -3.11690 1.06504 -2.09119 -3.12528 0.00168 -1.02920 2.09776 3.13685 -0.02069 -0.00569 3.11995 -3.13083 0.02008 0.01170 -3.12058 -0.00238 -3.14057 -3.12785 0.01714 -0.00989 3.13984 3.12240 -0.01106 0.00430 -3.14072 -3.14147 -0.00331 0.00187 3.13528 -3.13552 -0.00211 3.10698 -1.07706 1.00564 -0.03896 2.06017 -2.14031 -1.94103 2.23535 0.12664 1.20374 -0.90307 -3.01178 0.00018 -0.00008 -0.00001 -0.00012 0.00007 -0.00023 0.00004 -0.00002 0.00009 -0.00017 -0.00004 -0.00004 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 -0.00004 -0.00005 -0.00002 0.00005 0.00007 -0.00005 -0.00007 -0.00004 -0.00015 0.00000 0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00006 -0.00030 0.00037 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00001 0.00023 -0.00015 -0.00008 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00013 -0.00007 -0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00007 0.00000 0.00002 0.00000 0.00002 0.00002 0.00003 0.00007 0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00015 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0.00049 0.00091 0.00088 0.00130 0.00298 0.00273 0.00260 0.00235 -0.00008 -0.00016 -0.00010 0.00014 0.00005 0.00012 0.00038 0.00030 0.00036 -0.00082 -0.00083 -0.00070 -0.00112 -0.00113 -0.00100 -0.00136 -0.00137 -0.00124 -0.00080 -0.00068 -0.00076 -0.00053 -0.00042 -0.00050 -0.00063 -0.00051 -0.00059 0.00019 0.00110 0.00042 0.00134 0.00035 0.00126 0.00032 0.00017 -0.00009 -0.00024 -0.00035 0.00019 0.00006 0.00060 -0.00005 -0.00008 0.00010 0.00007 0.00013 0.00016 -0.00042 -0.00039 0.00023 0.00025 0.00020 0.00022 -0.00027 -0.00030 -0.00023 -0.00026 0.00040 0.00042 0.00040 0.00036 0.00038 0.00036 -0.00151 -0.00169 -0.00113 -0.00125 -0.00144 -0.00088 2.76042 2.75555 2.33754 2.38981 2.71533 2.66020 2.94294 2.92622 2.94307 2.90536 2.08460 2.08817 2.08818 2.08553 2.08562 2.08779 2.08394 2.08867 2.08828 2.68666 2.67918 2.66135 2.05969 2.66568 2.06445 2.68151 2.67579 2.86951 2.87434 2.07321 2.07235 2.08573 2.09103 2.09053 2.08856 2.08402 2.07829 1.98287 1.99576 2.02691 2.26022 1.92402 1.91539 1.90483 1.92570 1.88714 1.90634 1.94200 1.94368 1.90164 1.89820 1.89195 1.88482 1.94260 1.94355 1.90794 1.87865 1.89489 1.89492 1.94371 1.94317 1.90244 1.89566 1.89369 1.88359 2.12973 1.90650 2.24687 2.11516 2.08432 2.08371 2.08374 2.09066 2.10867 2.09503 2.09467 2.09344 2.04897 2.11269 2.12151 2.10648 2.14725 2.02945 2.13263 2.06760 2.08295 2.12224 2.07542 2.08549 1.94632 1.94284 1.94374 1.87924 1.88048 1.86762 1.93122 1.95485 1.87449 1.88713 1.89701 1.91858 1.58149 -1.58393 0.07610 -3.07812 -2.87251 0.27045 0.29680 -2.84343 -3.09019 0.04806 0.02327 -3.12166 3.09703 -1.06520 1.01203 0.97255 3.09350 -1.11246 -1.11594 1.00501 3.08223 1.03456 3.13092 -1.05854 -3.13026 -1.03391 1.05982 -1.04644 1.04992 -3.13954 -1.01060 -3.12915 1.07813 -3.13408 1.03056 -1.04535 1.07696 -1.04158 -3.11749 1.06523 -2.09009 -3.12485 0.00301 -1.02885 2.09902 3.13718 -0.02051 -0.00578 3.11971 -3.13118 0.02027 0.01176 -3.11998 -0.00243 -3.14064 -3.12776 0.01721 -0.00977 3.13999 3.12198 -0.01145 0.00453 -3.14047 -3.14128 -0.00309 0.00160 3.13499 -3.13575 -0.00237 3.10739 -1.07664 1.00604 -0.03860 2.06056 -2.13995 -1.94253 2.23366 0.12550 1.20248 -0.90451 -3.01266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000058 0.008824 0.002796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222471e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 16 17 17 17 18 18 18 4 9 9 14 10 14 6 7 8 9 19 20 21 22 23 24 25 26 27 11 12 15 28 16 29 15 16 17 18 30 31 32 33 34 35 36 37 1.4604 1.4582 1.2369 1.2646 1.4369 1.408 1.5573 1.5485 1.5572 1.5378 1.1032 1.1051 1.1051 1.1037 1.1037 1.1049 1.1028 1.1053 1.1051 1.4218 1.4177 1.4083 1.09 1.4107 1.0925 1.4191 1.4159 1.5185 1.521 1.0971 1.0967 1.1038 1.1066 1.1063 1.1053 1.1028 1.0998 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 10 6 6 6 7 7 8 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 2 4 4 11 10 10 15 10 10 16 15 15 16 3 3 4 11 11 13 12 12 13 13 13 13 32 32 33 14 14 14 35 35 36 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 9 10 14 14 7 8 9 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 5 5 11 12 12 15 28 28 16 29 29 16 17 17 4 18 18 13 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 113.6203 114.3511 116.1769 129.4553 110.2441 109.7536 109.1171 110.3366 108.1112 109.2429 111.2739 111.3646 108.9542 108.7595 108.3978 107.9904 111.3122 111.359 109.3195 107.6329 108.5688 108.5625 111.3695 111.3433 109.003 108.6128 108.4967 107.9135 122.041 109.2158 128.7379 121.1622 119.438 119.3997 119.3872 119.7885 120.8179 120.0279 120.0221 119.9479 117.402 121.0422 121.5553 120.6848 123.0398 116.2751 122.184 118.471 119.3447 121.5959 118.9127 119.4898 111.5133 111.3184 111.3689 107.6722 107.7446 107.0066 110.614 112.0372 107.4137 108.119 108.6837 109.9293 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 9 9 4 4 1 1 14 14 1 1 10 10 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 16 3 3 3 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 4 4 9 9 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 10 14 2 5 11 12 11 12 3 18 3 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 15 28 15 28 16 29 16 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 35 36 37 35 36 90.4887 -90.8584 4.4485 -176.3232 -164.6111 15.4434 16.9546 -162.9908 -177.2257 2.5972 1.1848 -178.9923 177.4516 -61.0221 57.9907 55.7149 177.2412 -63.7459 -63.9609 57.5654 176.5782 59.323 179.4356 -60.6099 -179.2865 -59.174 60.7806 -59.8783 60.2342 -179.8112 -57.8577 -179.248 61.8159 -179.539 59.0706 -59.8654 61.7411 -59.6492 -178.5852 61.0225 -119.8161 -179.0652 0.0961 -58.9686 120.1927 179.7284 -1.1853 -0.3261 178.7602 -179.3831 1.1503 0.6705 -178.7961 -0.1362 -179.9412 -179.2128 0.9821 -0.5668 179.8994 178.9003 -0.6336 0.2464 -179.9501 -179.9931 -0.1896 0.1072 179.6384 -179.652 -0.1208 178.0171 -61.7112 57.6186 -2.2324 118.0392 -122.6309 -111.2125 128.0761 7.2559 68.9691 -51.7423 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286483 0.000000 3.514651 3.987331 0.000000 1.405890 2.722257 2.283184 0.000000 2.387741 2.495908 5.629875 3.716342 0.000000 2.808727 3.503721 6.282478 4.085919 1.531995 0.000000 3.714827 2.838676 6.591919 4.891715 1.531882 2.523072 0.000000 2.838324 3.453008 5.851270 4.164954 1.533087 2.529967 2.525349 0.000000 1.412692 1.200584 4.201549 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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 1.13247 0.85909 0.95559 0.93173 1.04948 1.16484 1.18541 0.27576 0.36134 0.33884 1.13246 0.85916 0.97641 0.83585 1.16908 1.11749 1.12332 0.36073 0.34576 0.22370 1.13243 0.85924 0.97134 0.84308 1.18617 1.20115 1.02853 0.28793 0.33870 0.36195 1.15942 0.83069 0.84401 0.76599 0.84948 0.91980 1.22199 0.08776 0.08061 0.39986 1.17433 0.81393 0.72987 0.49235 0.84815 0.85654 0.88849 0.01860 0.00992 -0.02947 1.17422 0.81427 0.72496 0.70527 0.92297 0.89011 0.91155 0.20700 0.16944 0.20318 1.17421 0.81428 0.72440 0.70382 0.91681 0.92273 0.88553 0.21386 0.22049 0.13928 1.17422 0.81427 0.72530 0.70190 0.90013 0.91350 0.91079 0.18588 0.19621 0.20047 1.17466 0.81367 0.80987 0.27174 0.82521 0.79493 0.82239 0.10793 0.12919 0.06557 1.17435 0.81402 0.76467 0.32663 0.83233 0.89302 0.86374 -0.08435 -0.08343 0.05484 1.17433 0.81402 0.75167 0.54922 0.88926 0.94471 0.80271 0.05178 0.17586 0.19491 1.17431 0.81402 0.75059 0.52529 0.92363 0.89632 0.82369 0.14171 0.09080 0.21876 1.17437 0.81404 0.75924 0.36109 0.88900 0.89247 0.81426 -0.08665 -0.16027 0.06297 1.17454 0.81407 0.80080 0.21323 0.93161 0.82466 0.73923 0.03116 0.09649 0.14172 1.17435 0.81400 0.75049 0.55585 0.91225 0.89735 0.82174 0.17615 0.04965 0.22128 1.17436 0.81403 0.75142 0.53841 0.89642 0.91256 0.82114 0.09390 0.22753 0.21042 1.17416 0.81430 0.72435 0.72318 0.90061 0.91936 0.93034 0.17514 0.22536 0.23610 1.17413 0.81427 0.72386 0.73047 0.87602 0.94606 0.94174 0.15363 0.24063 0.21798 0.51196 0.25131 0.51330 0.25806 0.51272 0.26207 0.51179 0.25633 0.51205 0.25873 0.51342 0.26716 0.51126 0.24635 0.51441 0.26407 0.51238 0.26039 0.50663 0.20204 0.51667 0.23222 0.51868 0.24428 0.52014 0.24120 0.51423 0.26203 0.51043 0.25704 0.51079 0.25809 0.50347 0.23025 0.50692 0.23536 0.50484 0.23305 2.6321 3.1951 -1.0301 4.2658 -90.0210 -108.7763 -111.9555 -5.7772 -4.8327 -1.8731 13.5633 -5.1921 -8.3712 -5.7772 -4.8327 -1.8731 -36.3701 34.4057 3.4261 13.4911 12.9036 12.7679 -13.2877 0.2082 -2.2054 4.4278 -4278.6401 -1970.8132 -500.8768 68.6884 -18.5358 -24.8630 17.6140 23.0173 22.5075 -1009.9753 -845.8866 -385.7809 -14.9323 14.2172 26.4987 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360091 0.000000 3.609098 4.240215 0.000000 1.460450 2.716613 2.323628 0.000000 2.442796 2.505057 5.792798 3.778523 0.000000 2.913298 3.531298 6.489641 4.230579 1.557250 0.000000 3.789481 2.838809 6.786750 4.940283 1.548486 2.547864 0.000000 2.894149 3.535529 6.005199 4.268827 1.557231 2.547387 2.549280 0.000000 1.458195 1.236905 4.387639 2.442500 1.537804 2.521592 2.498628 2.523546 0.000000 2.434746 3.362970 2.966649 1.436861 4.512380 4.574878 5.594169 5.299086 3.237748 0.000000 3.751148 4.203131 2.887720 2.490026 5.786977 5.920070 6.718975 6.606141 4.401244 1.421769 0.000000 2.759071 3.866169 4.338279 2.465099 4.392203 3.973286 5.504792 5.322516 3.484310 1.417685 2.451569 0.000000 5.064423 5.595562 5.302830 4.298775 6.665746 6.231108 7.543822 7.724502 5.619983 2.862078 2.475109 2.467375 0.000000 2.435103 3.305019 1.264647 1.408022 4.580685 5.329741 5.642609 4.742642 3.246386 2.572625 3.088737 3.800594 5.316889 0.000000 4.862459 5.235551 4.223668 3.767413 6.719203 6.605227 7.586964 7.680321 5.442489 2.443283 1.408258 2.808775 1.419149 4.488513 0.000000 4.160507 4.973952 5.315997 3.757911 5.580853 4.962437 6.550029 6.625933 4.743907 2.449791 2.821660 1.410690 1.415935 5.005253 2.422490 0.000000 6.541431 6.970788 6.706359 5.817235 7.994956 7.420139 8.787641 9.118414 7.033215 4.380516 3.863970 3.863688 1.518461 6.810733 2.557765 2.561430 0.000000 2.726822 3.497342 2.451627 2.488425 4.323325 5.356217 5.315967 4.047243 3.293367 3.883758 4.579768 4.916499 6.721071 1.521046 5.976593 6.240579 8.232492 0.000000 2.613860 3.952131 6.151173 3.891243 2.211030 1.103180 3.516852 2.770689 2.813150 4.202229 5.603720 3.518081 5.879383 5.018567 6.284573 4.554146 7.090144 5.128248 0.000000 3.276225 3.496792 6.643087 4.354908 2.213595 1.105059 2.819447 3.521500 2.763135 4.386071 5.618674 3.624472 5.624923 5.586230 6.120089 4.388331 6.704792 5.856780 1.795067 0.000000 3.928418 4.450124 7.527769 5.296997 2.182692 1.105077 2.757836 2.801955 3.477197 5.669972 7.019190 5.002293 7.214151 6.337934 7.667909 5.904657 8.328108 6.216310 1.791013 1.787928 0.000000 4.108044 2.789292 6.962463 5.082690 2.204115 2.802025 1.103653 3.520752 2.752934 5.484763 6.496270 5.310110 7.102055 5.912764 7.213876 6.180235 8.243860 5.835743 3.830374 2.622213 3.108220 0.000000 4.101109 2.795838 6.654862 5.108048 2.204770 3.520172 1.103740 2.803367 2.756610 5.926108 6.946628 6.082688 8.065830 5.555241 7.926451 7.191050 9.362225 5.047439 4.381403 3.833809 3.780472 1.781653 0.000000 4.608130 3.933691 7.776402 5.873418 2.179579 2.782641 1.104864 2.785830 3.463128 6.519725 7.706525 6.289920 8.381261 6.593226 8.533218 7.295822 9.576395 6.166481 3.784401 3.167535 2.533160 1.793150 1.793149 0.000000 2.573898 3.935720 5.608921 3.909389 2.211947 2.788966 3.518710 1.102818 2.798469 4.961767 6.302351 4.980819 7.430184 4.361756 7.387451 6.316732 8.840264 3.710891 2.556131 3.802164 3.158828 4.382221 3.823803 3.796593 0.000000 3.273787 3.517100 5.838195 4.448556 2.213512 3.522046 2.805326 1.105329 2.782113 5.644227 6.837114 5.916839 8.240987 4.617532 8.019905 7.264067 9.682369 3.652677 3.797142 4.389521 3.815320 3.822562 2.606370 3.147606 1.793344 0.000000 3.904347 4.461263 7.102182 5.320681 2.183351 2.786291 2.775762 1.105132 3.479703 6.270756 7.610783 6.135664 8.549975 5.838680 8.620423 7.370165 9.887566 5.106865 3.107356 3.811767 2.585550 3.794634 3.133343 2.554407 1.791878 1.787319 0.000000 4.135161 4.390870 2.211418 2.721697 6.223056 6.587165 7.098493 6.917365 4.741634 2.179278 1.089976 3.439169 3.461150 2.794089 2.178073 3.911562 4.735242 4.277547 6.309128 6.376323 7.691522 6.938539 7.163076 8.133645 6.627729 6.981389 7.977092 0.000000 2.385967 3.807784 4.848774 2.687997 3.688757 3.047865 4.912002 4.557119 3.115864 2.180211 3.443779 1.092523 3.451451 4.067451 3.901174 2.173116 4.733569 4.901228 2.474052 2.830968 4.027847 4.833096 5.604429 5.573280 4.189802 5.291462 5.268085 4.345350 0.000000 5.841585 6.041029 4.650150 4.645156 7.712035 7.666327 8.511071 8.669388 6.377196 3.430104 2.158680 3.905816 2.177993 5.152588 1.097110 3.420996 2.761422 6.661371 7.372704 7.158649 8.732925 8.099657 8.781707 9.488894 8.390246 8.940600 9.635075 2.489887 4.998218 0.000000 4.770945 5.631232 6.343434 4.628674 5.865159 4.974842 6.797059 6.937325 5.283852 3.436426 3.918263 2.165340 2.176325 5.940923 3.422070 1.096679 2.771293 7.078194 4.557031 4.321685 5.780898 6.390401 7.564178 7.414868 6.640043 7.695544 7.550984 5.008142 2.486368 4.335920 0.000000 6.820907 7.331219 7.470446 6.306713 8.056588 7.286073 8.834090 9.209289 7.277390 4.898291 4.654396 4.079208 2.180210 7.429274 3.475325 2.670629 1.103778 8.778788 6.952937 6.519143 8.097546 8.266141 9.516198 9.525297 8.940241 9.875349 9.881950 5.615784 4.755797 3.831422 2.419188 0.000000 7.146019 7.760860 6.923696 6.304583 8.799732 8.240373 9.687540 9.821659 7.790409 4.890221 4.228827 4.501401 2.179903 7.173289 2.896408 3.282184 1.106576 8.637077 7.806944 7.603706 9.161406 9.206339 10.236499 10.488873 9.448456 10.368494 10.619393 4.986066 5.391142 2.847822 3.520091 1.784492 0.000000 7.069964 7.148536 7.074913 6.304345 8.398732 7.920984 9.031712 9.616023 7.385914 4.891603 4.210767 4.523862 2.180337 7.240217 2.870284 3.308635 1.106315 8.669042 7.723238 7.125804 8.832861 8.388370 9.549948 9.854567 9.440530 10.118458 10.399429 4.963398 5.428289 2.797625 3.564807 1.785104 1.778924 0.000000 2.819980 2.862537 3.121903 2.854012 3.838777 5.097396 4.571032 3.654047 2.855080 4.224264 4.947709 5.195276 7.035440 2.172343 6.323943 6.521108 8.540150 1.105299 5.100264 5.573537 5.909578 5.098503 4.145357 5.450490 3.628602 3.079079 4.700539 4.669730 5.129821 7.015208 7.328670 9.059732 9.058002 8.879622 0.000000 2.555783 3.891847 3.223758 2.754030 4.041591 4.948978 5.213193 3.471281 3.329576 4.153325 5.076732 4.944028 6.985942 2.188256 6.418966 6.321692 8.496974 1.102788 4.592729 5.610573 5.715140 5.865363 5.072097 5.925496 2.915033 3.204763 4.463037 4.953887 4.716303 7.204024 7.044598 8.936199 8.895703 9.042098 1.787728 0.000000 3.806784 4.443315 2.543228 3.382454 5.377078 6.444845 6.294319 4.982601 4.363929 4.684064 5.154912 5.824087 7.438501 2.127075 6.555396 7.092753 8.925557 1.099815 6.195599 6.956106 7.280843 6.830535 5.916418 7.131084 4.626406 4.459808 5.997775 4.653839 5.894270 7.115137 7.981074 9.549662 9.240842 9.341304 1.791678 1.803488 0.000000 0.6085529 0.2723382 0.2092544 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= 214 214 214 214 214 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 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= 9657 LenP2D= 31056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.52D-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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.699819259388 -823.270107132785 0.429712126603 -823.919606071916 -0.649498939131 -824.098308931454 -0.178702859538 -824.197780060749 -0.099471129294 -824.209040041898 -0.011259981150 -824.210757357364 -0.001717315466 -824.211036371679 -0.000279014314 -824.211076876411 -0.000040504732 -824.211079704662 -0.000002828251 -824.210991676203 0.000088028459 -824.210991975937 -0.000000299734 -824.210991974843 0.000000001093 -824.210992305985 -0.000000331142 -824.210992339805 -0.000000033820 -824.210992341717 -0.000000001911 -824.210992341790 -0.000000000074 -824.210992341825 -0.000000000035 -824.210992341840 -0.000000000014 -824.210992342 19 8.211434232909e+02 -4.665791545410e+03 1.648718876346e+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= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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. 1.03553128e+00 1.25703695e+00 -4.05269979e-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 8 8 7 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 0.018061472 0.012502440 -0.032414822 -0.013538502 -0.014721061 0.060856045 -0.050491831 -0.048739021 0.015965106 -0.011241918 -0.015915359 0.021482064 -0.005397637 -0.003891315 0.010051313 -0.004194048 0.005610537 -0.008395995 0.001986415 0.001695418 0.007104011 0.004624756 -0.003857611 -0.009187290 0.019822715 0.020268669 -0.041793551 0.004802294 -0.009207219 -0.006422714 0.000304346 -0.013904920 0.006207421 0.008720262 -0.000078644 -0.004761351 -0.005803485 0.004935871 0.000263151 0.030488738 0.045425078 -0.022476481 -0.000650380 0.000746072 0.001333328 -0.000394248 0.002763513 0.000382200 -0.010171013 0.005912809 0.001233723 0.017671406 -0.006173697 -0.000575522 -0.000515662 -0.001843463 -0.002338335 -0.003476850 0.002211538 0.004158151 0.005982347 0.002574449 -0.000130770 -0.003710299 0.002086054 0.001403093 0.001476814 -0.004138165 0.001463920 0.004089503 0.003370491 -0.003970515 -0.002082275 -0.000902285 -0.002263862 0.001976615 -0.004466621 0.004574034 0.003372977 0.005249450 -0.000183384 0.000193837 0.003284066 -0.002541838 0.001260636 0.000339018 -0.001714590 -0.003397168 -0.001309014 0.002688865 -0.000954706 0.004574903 -0.001624852 0.001427109 0.003601914 -0.002303363 -0.004264923 -0.001908062 -0.000864491 -0.001808676 0.000141968 0.004301176 0.000091642 0.001243767 0.001149436 0.000140415 0.002135039 -0.001311965 -0.004400681 0.000383395 0.000658654 0.060856045 0.013293070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.227629738680 -824.227813774286 -0.000184035606 -824.227811987818 0.000001786468 -824.227814688858 -0.000002701040 -824.227784439676 0.000030249183 -824.227784489018 -0.000000049342 -824.227784835611 -0.000000346593 -824.227785055949 -0.000000220339 -824.227785135773 -0.000000079824 -824.227785138066 -0.000000002293 -824.227785138148 -0.000000000083 -824.227785138262 -0.000000000114 -824.227785138289 -0.000000000026 -824.227785138 13 8.201731161749e+02 -4.614238215107e+03 1.623549637216e+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= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850017 -18.789643 -18.744785 -14.093413 -10.046014 -10.014444 -9.955219 -9.953678 -9.912745 -9.907199 -9.906530 -9.906455 -9.904409 -9.903669 -9.901105 -9.900613 -9.898653 -9.891120 -1.045514 -0.980709 -0.949757 -0.829652 -0.775204 -0.760745 -0.708771 -0.675405 -0.673104 -0.639192 -0.635166 -0.623238 -0.606760 -0.560784 -0.548346 -0.524942 -0.499945 -0.454730 -0.448923 -0.439703 -0.423038 -0.419203 -0.413305 -0.411809 -0.400582 -0.395424 -0.384296 -0.378455 -0.371595 -0.371150 -0.364507 -0.357974 -0.353718 -0.350674 -0.341957 -0.338222 -0.336508 -0.331383 -0.314455 -0.311626 -0.310167 -0.309506 -0.297670 -0.292486 -0.259538 -0.248024 -0.225174 -0.210700 -0.191830 -0.072668 -0.052366 -0.035863 -0.026027 -0.003410 0.053258 0.076581 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1.166919 1.201743 1.238518 1.258594 1.277063 1.280007 1.302838 1.305835 1.331742 1.400311 1.455242 1.491307 1.643983 1.707457 1.722231 22.305297 22.390446 22.408993 22.545317 22.560140 22.579836 22.610578 22.614328 22.622850 22.625943 22.658353 22.667851 22.716188 22.789858 31.483199 41.490602 41.528459 41.543190 29.115908 29.116075 29.117308 22.046144 15.955606 15.958247 15.956477 15.959371 15.956448 15.954220 15.956431 15.956560 15.954993 15.954608 15.954673 15.954253 15.956390 15.956146 2.423810 2.676735 2.652791 2.213780 1.519507 1.551357 1.594554 1.592694 1.510243 1.341067 1.371404 1.548758 1.763602 1.605728 1.518549 1.696833 1.349161 1.384331 1.960382 1.549436 1.250250 1.361947 1.448731 1.383848 1.262653 1.232198 1.569284 1.329721 1.185664 0.975454 1.479441 1.141837 1.419910 1.516177 1.270989 1.226519 1.173853 1.572681 1.516849 1.291820 1.315200 1.434123 1.371757 2.437890 1.960985 2.148056 1.171670 2.367096 1.665369 2.277083 1.874342 1.414200 3.051445 2.072234 1.374821 1.218410 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2.673485 2.747809 2.658761 2.713827 2.639151 2.734935 2.818963 2.851107 3.226889 2.916745 3.622073 3.607282 4.970229 5.204395 5.315748 57.409760 57.406477 57.402629 57.410592 57.403827 57.407765 57.396583 57.399057 57.389989 57.397736 57.383510 57.384055 57.397820 57.382730 80.069408 105.847116 105.839746 105.844702 8.201731161749D+02 PT3385.100S Mon Oct 9 11:47:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N 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 -0.254542 -0.143974 -0.210520 -0.159595 0.197289 -0.722955 -0.715420 -0.722659 0.184856 0.444173 -0.348458 -0.359127 0.479487 0.232508 -0.373106 -0.440180 -0.822893 -0.818789 0.236735 0.228645 0.225210 0.231877 0.229220 0.219421 0.242391 0.221517 0.227237 0.291329 0.251109 0.237041 0.238656 0.223747 0.232531 0.231127 0.266279 0.257722 0.262110 0.00000 -10.01444 -9.95522 -9.95368 -9.91275 -9.90720 -9.90653 -9.90645 -9.90441 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13262 0.85897 0.96560 0.95046 1.02507 1.15944 1.15747 0.27707 0.36144 0.36058 1.13255 0.85909 0.98176 0.85133 1.17611 1.11157 1.08570 0.37433 0.36424 0.22186 1.13253 0.85918 0.97419 0.86646 1.16941 1.17763 1.02772 0.31758 0.35053 0.38062 1.15937 0.83080 0.83740 0.75090 0.85990 0.92811 1.20935 0.11457 0.07951 0.39721 1.17438 0.81394 0.72832 0.51383 0.84017 0.84967 0.88072 0.03122 0.02401 -0.00995 1.17426 0.81429 0.72486 0.71038 0.91963 0.87817 0.90521 0.20351 0.16563 0.19880 1.17425 0.81429 0.72429 0.70882 0.90603 0.91768 0.88339 0.20318 0.21799 0.13854 1.17426 0.81429 0.72508 0.70764 0.89414 0.90791 0.90100 0.18495 0.18498 0.19423 1.17477 0.81369 0.81152 0.29959 0.80935 0.76924 0.81754 0.10744 0.14118 0.05030 1.17438 0.81408 0.76524 0.32125 0.82167 0.89659 0.85851 -0.11834 -0.08635 0.09140 1.17436 0.81404 0.75309 0.55369 0.88492 0.94328 0.79333 0.05025 0.18131 0.20482 1.17433 0.81405 0.74950 0.53949 0.92775 0.88578 0.81582 0.14014 0.09656 0.22275 1.17442 0.81406 0.75781 0.38725 0.88734 0.88572 0.80015 -0.09912 -0.15497 0.09413 1.17458 0.81414 0.79835 0.23189 0.91465 0.81329 0.74213 0.03984 0.10166 0.15119 1.17439 0.81403 0.75062 0.56713 0.91400 0.89201 0.80651 0.16702 0.04382 0.22201 1.17440 0.81405 0.75135 0.55075 0.89635 0.90693 0.80766 0.07675 0.21826 0.21986 1.17419 0.81432 0.72325 0.73080 0.89038 0.91328 0.92714 0.17508 0.22418 0.23620 1.17417 0.81428 0.72511 0.72805 0.86574 0.94398 0.93404 0.15090 0.22902 0.20919 0.51018 0.25866 0.50978 0.26291 0.50927 0.26918 0.50909 0.25847 0.50941 0.26283 0.51000 0.27869 0.50967 0.25336 0.51036 0.27088 0.50919 0.27011 0.50710 0.19381 0.51519 0.23558 0.51544 0.25420 0.51673 0.25366 0.51139 0.26671 0.50765 0.26027 0.50788 0.26115 0.50495 0.24121 0.50503 0.24876 0.50544 0.23554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N 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 -0.248722 -0.158538 -0.255844 -0.167111 0.153684 -0.694734 -0.688451 -0.688491 0.205367 0.461567 -0.353097 -0.366189 0.453208 0.218277 -0.351537 -0.416346 -0.808830 -0.774490 0.231163 0.227316 0.221558 0.232434 0.227760 0.211312 0.236971 0.218763 0.220698 0.299088 0.249232 0.230359 0.229612 0.221904 0.232074 0.230966 0.253842 0.246207 0.259020 0.00000 1.10846109e+00 1.44124195e+00 -6.91059439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8174 3.6633 -1.7565 4.9440 -88.0829 -110.4364 -112.8666 -5.0956 -5.0398 -0.9993 15.7124 -6.6411 -9.0712 -5.0956 -5.0398 -0.9993 -36.9025 43.8834 -13.1893 15.4153 17.0604 6.6985 -12.4348 -0.7216 -9.5761 3.8816 -4504.7774 -2063.7363 -494.9282 43.9373 -25.1553 -56.0163 34.3728 14.8687 32.0951 -1066.6892 -899.6419 -397.0452 -17.2365 13.1741 15.4087 0 -824.2277851 7.087E-9 8.031E-5 11.6817617,-4.9375141,-6.7442475,-3.7884679,-3.7469548,-0.7429312 C01 [X(C14H19N1O3)] 1.1084611 1.4412419 -0.6910594 @ 0.000150374 0.000088579 0.000008122 -0.000039388 -0.000000964 -0.000023755 0.000137208 0.000003442 -0.000088513 -0.000278222 -0.000361246 0.000064154 -0.000250137 -0.000027199 0.000206796 0.000040322 0.000081570 -0.000034279 0.000078861 -0.000001230 0.000003549 0.000099759 -0.000077397 -0.000084432 0.000232545 -0.000029440 -0.000168761 0.000023958 -0.000082415 0.000121329 0.000014427 0.000030633 -0.000004795 -0.000041251 0.000097025 0.000000687 -0.000017810 -0.000160500 0.000078748 0.000028999 0.000228709 -0.000022155 -0.000062303 0.000163614 -0.000076148 0.000063665 0.000004560 -0.000048655 -0.000015602 0.000034278 0.000000173 -0.000002559 0.000024447 0.000129757 0.000010209 0.000008915 0.000042844 0.000017430 -0.000011827 -0.000028961 -0.000045348 -0.000014615 0.000007254 0.000005831 -0.000000506 -0.000026785 -0.000039666 0.000041874 -0.000030699 -0.000037555 -0.000016091 0.000015903 0.000015943 0.000017089 0.000030802 -0.000030020 0.000036012 -0.000013675 -0.000043058 -0.000021323 0.000009272 0.000001298 0.000041007 -0.000014769 -0.000031844 -0.000033206 0.000007762 0.000015125 -0.000000189 -0.000013313 -0.000007596 -0.000037132 0.000011364 -0.000020987 -0.000041527 0.000019180 0.000027612 0.000013387 0.000018518 0.000008715 -0.000001717 -0.000040694 0.000014561 -0.000029053 -0.000039743 -0.000021599 0.000015683 -0.000008817 -0.000001898 0.000016755 -0.000007263 230.15469999999988 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000186466 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32359.inp" -scrdir="/scratch/" chk=000186466-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 000186466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 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 15.9949146 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 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 2 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| 0.000425 0.000098 0.137043 0.026473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.277847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.2876643727 218 508 218 67 67 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360090 0.000000 3.609097 4.240215 0.000000 1.460450 2.716613 2.323628 0.000000 2.442796 2.505057 5.792799 3.778524 0.000000 2.913298 3.531298 6.489641 4.230579 1.557250 0.000000 3.789481 2.838810 6.786750 4.940284 1.548487 2.547864 0.000000 2.894149 3.535529 6.005199 4.268827 1.557231 2.547387 2.549280 0.000000 1.458194 1.236905 4.387639 2.442501 1.537804 2.521592 2.498629 2.523546 0.000000 2.434746 3.362969 2.966649 1.436861 4.512380 4.574878 5.594170 5.299086 3.237748 0.000000 3.751148 4.203130 2.887721 2.490026 5.786977 5.920069 6.718975 6.606141 4.401243 1.421769 0.000000 2.759071 3.866169 4.338280 2.465099 4.392203 3.973286 5.504793 5.322517 3.484310 1.417685 2.451569 0.000000 5.064423 5.595561 5.302831 4.298775 6.665746 6.231108 7.543822 7.724503 5.619983 2.862078 2.475109 2.467375 0.000000 2.435103 3.305019 1.264647 1.408022 4.580685 5.329741 5.642609 4.742642 3.246386 2.572625 3.088737 3.800595 5.316890 0.000000 4.862459 5.235550 4.223668 3.767413 6.719203 6.605228 7.586964 7.680321 5.442489 2.443283 1.408258 2.808775 1.419150 4.488513 0.000000 4.160508 4.973952 5.315998 3.757912 5.580853 4.962438 6.550030 6.625934 4.743908 2.449791 2.821660 1.410690 1.415935 5.005254 2.422490 0.000000 6.541431 6.970787 6.706359 5.817235 7.994956 7.420139 8.787641 9.118414 7.033215 4.380516 3.863970 3.863688 1.518461 6.810733 2.557765 2.561429 0.000000 2.726821 3.497342 2.451626 2.488424 4.323325 5.356217 5.315967 4.047243 3.293367 3.883758 4.579767 4.916499 6.721070 1.521045 5.976593 6.240579 8.232491 0.000000 2.613860 3.952130 6.151173 3.891243 2.211030 1.103180 3.516852 2.770689 2.813149 4.202229 5.603720 3.518081 5.879383 5.018567 6.284573 4.554147 7.090144 5.128247 0.000000 3.276225 3.496792 6.643087 4.354908 2.213595 1.105060 2.819448 3.521500 2.763135 4.386070 5.618673 3.624472 5.624923 5.586230 6.120089 4.388331 6.704791 5.856780 1.795067 0.000000 3.928418 4.450124 7.527769 5.296997 2.182692 1.105076 2.757836 2.801955 3.477196 5.669972 7.019190 5.002293 7.214150 6.337934 7.667909 5.904658 8.328108 6.216310 1.791013 1.787928 0.000000 4.108043 2.789292 6.962463 5.082690 2.204115 2.802025 1.103653 3.520752 2.752933 5.484763 6.496269 5.310110 7.102055 5.912764 7.213876 6.180236 8.243860 5.835743 3.830373 2.622213 3.108219 0.000000 4.101108 2.795838 6.654862 5.108048 2.204770 3.520172 1.103739 2.803367 2.756610 5.926108 6.946628 6.082688 8.065829 5.555241 7.926451 7.191050 9.362224 5.047439 4.381402 3.833808 3.780471 1.781652 0.000000 4.608130 3.933691 7.776402 5.873418 2.179579 2.782642 1.104863 2.785830 3.463128 6.519725 7.706524 6.289920 8.381261 6.593226 8.533218 7.295823 9.576395 6.166481 3.784401 3.167535 2.533160 1.793149 1.793148 0.000000 2.573898 3.935720 5.608921 3.909390 2.211947 2.788966 3.518710 1.102819 2.798469 4.961767 6.302351 4.980818 7.430184 4.361756 7.387450 6.316732 8.840264 3.710891 2.556130 3.802164 3.158827 4.382221 3.823803 3.796594 0.000000 3.273786 3.517100 5.838195 4.448556 2.213512 3.522046 2.805326 1.105328 2.782113 5.644227 6.837114 5.916839 8.240987 4.617531 8.019905 7.264067 9.682369 3.652677 3.797141 4.389521 3.815319 3.822562 2.606370 3.147605 1.793345 0.000000 3.904347 4.461263 7.102182 5.320681 2.183350 2.786291 2.775761 1.105131 3.479703 6.270756 7.610783 6.135664 8.549975 5.838680 8.620423 7.370165 9.887566 5.106865 3.107356 3.811767 2.585549 3.794633 3.133342 2.554406 1.791878 1.787318 0.000000 4.135161 4.390869 2.211419 2.721697 6.223056 6.587164 7.098494 6.917364 4.741634 2.179277 1.089975 3.439168 3.461150 2.794089 2.178072 3.911561 4.735242 4.277547 6.309127 6.376323 7.691521 6.938539 7.163075 8.133645 6.627729 6.981388 7.977092 0.000000 2.385968 3.807784 4.848775 2.687997 3.688757 3.047864 4.912002 4.557120 3.115864 2.180211 3.443779 1.092523 3.451451 4.067452 3.901175 2.173117 4.733569 4.901227 2.474051 2.830968 4.027847 4.833096 5.604429 5.573280 4.189802 5.291461 5.268085 4.345349 0.000000 5.841586 6.041028 4.650151 4.645156 7.712036 7.666327 8.511072 8.669389 6.377196 3.430104 2.158680 3.905816 2.177993 5.152589 1.097110 3.420996 2.761422 6.661371 7.372704 7.158650 8.732925 8.099657 8.781707 9.488895 8.390247 8.940600 9.635075 2.489887 4.998219 0.000000 4.770945 5.631231 6.343435 4.628674 5.865159 4.974842 6.797059 6.937325 5.283852 3.436426 3.918263 2.165340 2.176325 5.940923 3.422070 1.096678 2.771293 7.078193 4.557030 4.321684 5.780897 6.390400 7.564177 7.414868 6.640042 7.695543 7.550983 5.008141 2.486367 4.335920 0.000000 6.820907 7.331219 7.470446 6.306714 8.056588 7.286073 8.834090 9.209290 7.277390 4.898291 4.654396 4.079208 2.180210 7.429275 3.475325 2.670628 1.103778 8.778787 6.952937 6.519143 8.097546 8.266141 9.516198 9.525297 8.940241 9.875349 9.881950 5.615784 4.755797 3.831421 2.419189 0.000000 7.146019 7.760860 6.923697 6.304583 8.799732 8.240373 9.687540 9.821659 7.790409 4.890220 4.228827 4.501400 2.179902 7.173290 2.896409 3.282183 1.106576 8.637077 7.806943 7.603705 9.161406 9.206339 10.236498 10.488872 9.448455 10.368493 10.619392 4.986065 5.391142 2.847821 3.520091 1.784491 0.000000 7.069964 7.148536 7.074914 6.304345 8.398732 7.920984 9.031712 9.616023 7.385914 4.891604 4.210767 4.523862 2.180337 7.240217 2.870285 3.308635 1.106315 8.669042 7.723238 7.125803 8.832861 8.388370 9.549948 9.854567 9.440530 10.118458 10.399428 4.963398 5.428289 2.797625 3.564807 1.785104 1.778923 0.000000 2.819980 2.862537 3.121903 2.854012 3.838777 5.097396 4.571033 3.654047 2.855081 4.224265 4.947709 5.195277 7.035440 2.172343 6.323943 6.521109 8.540150 1.105299 5.100264 5.573538 5.909578 5.098503 4.145357 5.450490 3.628603 3.079079 4.700539 4.669730 5.129821 7.015209 7.328670 9.059732 9.058002 8.879622 0.000000 2.555782 3.891846 3.223758 2.754030 4.041591 4.948977 5.213192 3.471280 3.329575 4.153325 5.076732 4.944028 6.985942 2.188256 6.418967 6.321693 8.496974 1.102788 4.592729 5.610573 5.715140 5.865362 5.072096 5.925495 2.915033 3.204762 4.463036 4.953887 4.716303 7.204024 7.044598 8.936199 8.895704 9.042099 1.787728 0.000000 3.806783 4.443315 2.543227 3.382453 5.377079 6.444845 6.294320 4.982602 4.363930 4.684064 5.154912 5.824087 7.438501 2.127075 6.555396 7.092753 8.925557 1.099815 6.195599 6.956106 7.280843 6.830535 5.916418 7.131084 4.626407 4.459808 5.997775 4.653839 5.894271 7.115137 7.981074 9.549661 9.240842 9.341304 1.791678 1.803488 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,6,7,8,15,16,11,12,13,14,10,9,5,4,3,2,1/E:(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s5;s1s2s5;s4;s10;s10;;s3s4;s11s13;s12s13;s13;s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6085529 0.2723382 0.2092544 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= 9657 LenP2D= 31056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.52D-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 -823.711588126011 -822.727352092582 0.984236033429 -823.733134887752 -1.005782795169 -824.184007782385 -0.450872894634 -824.203550075534 -0.019542293148 -824.225472852561 -0.021922777028 -824.227532836193 -0.002059983631 -824.227716248345 -0.000183412153 -824.227808770638 -0.000092522293 -824.227826679131 -0.000017908493 -824.227830953493 -0.000004274362 -824.227811525952 0.000019427541 -824.227811993893 -0.000000467941 -824.227811872556 0.000000121338 -824.227812107468 -0.000000234912 -824.227812134343 -0.000000026876 -824.227812135528 -0.000000001184 -824.227812135722 -0.000000000195 -824.227812135762 -0.000000000040 -824.227812135766 -0.000000000004 -824.227812136 20 8.201729495042e+02 -4.614237898654e+03 1.623549472641e+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= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 939523504 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= 1.01D-14 1.00D-09 XBig12= 3.29D+02 9.89D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.12D+02 3.73D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.67D-01 6.21D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.08D-04 8.61D-04. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.34D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.72D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.82D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.140 -13.204 182.269 11.152 10.505 117.124 343.556 -10.395 346.171 35.720 43.290 225.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2775.900S Mon Oct 9 12:01:41 2017 -18.85002 -18.78965 -18.74479 -14.09341 -10.04602 -10.01445 -9.95522 -9.95368 -9.91275 -9.90720 -9.90654 -9.90645 -9.90442 -9.90367 -9.90111 -9.90062 -9.89866 -9.89112 -1.04552 -0.98071 -0.94976 -0.82965 -0.77521 -0.76075 -0.70877 -0.67541 -0.67311 -0.63919 -0.63517 -0.62324 -0.60676 -0.56078 -0.54835 -0.52494 -0.49995 -0.45473 -0.44893 -0.43970 -0.42304 -0.41921 -0.41331 -0.41181 -0.40058 -0.39543 -0.38430 -0.37846 -0.37159 -0.37115 -0.36451 -0.35798 -0.35372 -0.35068 -0.34196 -0.33822 -0.33651 -0.33138 -0.31445 -0.31163 -0.31017 -0.30951 -0.29767 -0.29249 -0.25954 -0.24803 -0.22517 -0.21070 -0.19183 -0.07267 -0.05237 -0.03587 -0.02603 -0.00341 0.05325 0.07658 0.08813 0.09319 0.09873 0.09986 0.10394 0.10664 0.11072 0.12543 0.13116 0.13777 0.14795 0.14816 0.15143 0.15370 0.15531 0.15924 0.16258 0.16859 0.17851 0.18262 0.18527 0.18955 0.19411 0.20167 0.20391 0.21189 0.21813 0.23281 0.23446 0.25065 0.25218 0.25327 0.26485 0.27216 0.27665 0.28072 0.28419 0.28819 0.29261 0.30594 0.31723 0.31895 0.33344 0.34301 0.35005 0.35182 0.35972 0.36400 0.37102 0.38111 0.38351 0.39080 0.39276 0.40482 0.41168 0.41808 0.42340 0.42910 0.43139 0.44410 0.45819 0.46493 0.47116 0.48305 0.49419 0.50383 0.51786 0.52465 0.53129 0.53539 0.58637 0.61029 0.62139 0.62954 0.63738 0.64571 0.66903 0.67429 0.70793 0.73071 0.73697 0.74991 0.77728 0.79553 0.80490 0.83336 0.87147 0.87689 0.88447 0.89587 0.91087 0.92990 0.93827 0.94122 0.95471 0.95915 0.98274 1.01196 1.02116 1.03225 1.03524 1.05370 1.06693 1.07416 1.08668 1.09484 1.10475 1.11293 1.11792 1.13189 1.14582 1.16691 1.20174 1.23851 1.25859 1.27705 1.28001 1.30284 1.30583 1.33173 1.40031 1.45524 1.49132 1.64398 1.70745 1.72223 22.30529 22.39044 22.40899 22.54532 22.56014 22.57983 22.61057 22.61433 22.62284 22.62594 22.65835 22.66785 22.71618 22.78985 31.48320 41.49060 41.52846 41.54319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N 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 -0.248734 -0.158545 -0.255831 -0.167152 0.153434 -0.694601 -0.688489 -0.688489 0.205483 0.461628 -0.353043 -0.366303 0.453213 0.218279 -0.351592 -0.416335 -0.808796 -0.774518 0.231136 0.227293 0.221545 0.232446 0.227778 0.211332 0.237004 0.218784 0.220721 0.299094 0.249265 0.230371 0.229608 0.221897 0.232065 0.230956 0.253853 0.246214 0.259030 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 N C C C C C C C C C C C C C C -0.248734 -0.158545 -0.255831 -0.167152 0.153434 -0.014626 -0.016933 -0.011980 0.205483 0.461628 -0.053949 -0.117038 0.453213 0.218279 -0.121222 -0.186727 -0.123878 -0.015422 0.00000 -1.08969581e+00 -1.48969662e+00 -6.13793722e-01 2.20140071e+02 -1.32035070e+01 1.82269488e+02 1.11516656e+01 1.05048166e+01 1.17123559e+02 -3.2271 -0.0003 -0.0002 0.0004 3.5564 7.4588 28.8010 31.4023 31.9121 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 28.1644 31.3554 31.8584 44.7950 54.6822 69.1302 82.8210 125.8968 153.3430 174.5614 183.4787 189.4730 207.2417 244.1616 263.4447 270.2849 286.6130 306.3326 327.8952 339.6485 349.4358 363.1348 388.6700 406.1079 407.9615 436.0437 506.4745 529.7445 549.3509 553.0868 604.5200 638.4299 663.7817 705.1195 711.3798 748.0102 790.3622 822.3937 827.3127 839.7664 898.2611 932.1301 936.9193 949.7622 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