Gaussian 09 GINC-KIMIK2063 CBGUSER 000265077 EM64L-G09RevD.01 5-Mar-2018 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 242.1686999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3203.inp" -scrdir="/scratch/" chk=000265077.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 000265077 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 14 14 15 15 16 16 16 17 17 18 18 19 9 10 13 6 8 9 7 12 26 12 13 7 20 21 10 11 22 23 24 25 13 14 15 16 17 27 18 28 29 30 31 19 32 19 33 34 1.453 1.3704 1.2036 1.4994 1.499 1.4913 1.4162 1.414 1.0135 1.3138 1.4307 1.5044 1.1138 1.1192 1.3642 1.5108 1.1131 1.1183 1.1081 1.1111 1.5036 1.4019 1.4033 1.4925 1.3984 1.0878 1.3964 1.0922 1.1094 1.0989 1.0995 1.3979 1.0888 1.3993 1.0893 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 7 7 12 12 3 3 3 7 7 20 4 4 6 3 3 3 11 11 22 1 1 1 3 3 24 1 1 7 8 8 14 4 4 5 2 2 5 11 11 17 11 11 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 8 9 9 12 26 26 13 7 20 21 20 21 21 6 10 10 11 22 23 22 23 23 3 24 25 24 25 25 7 13 13 14 15 15 5 16 16 5 10 10 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 115.127 111.7439 111.548 110.9359 118.54 119.3499 122.0567 123.4509 109.369 113.6065 106.1102 110.112 110.3688 107.1695 118.5236 119.2689 122.2074 110.6019 112.8892 107.4047 110.9137 108.2989 106.4832 109.9712 106.9394 101.1979 115.2556 110.2656 112.2111 122.9389 114.2826 122.7458 119.9672 120.165 119.854 122.8881 115.844 121.2669 121.2833 125.6312 113.0838 119.896 120.4725 119.6306 119.9789 119.5171 120.5016 110.2646 112.4788 112.1982 106.4844 106.338 108.7376 120.2269 119.7987 119.9743 120.1702 119.8419 119.9876 119.8735 120.0916 120.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 26 26 7 7 26 26 13 13 12 12 3 3 20 20 21 21 4 4 6 6 3 3 22 22 23 23 1 1 7 7 8 8 15 15 8 8 14 14 4 4 4 5 5 5 11 11 27 27 11 11 28 28 14 14 32 32 15 15 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 24 25 7 13 7 20 21 7 20 21 11 22 23 11 22 23 1 24 25 1 24 25 6 10 6 10 5 16 5 16 4 16 2 10 4 10 4 10 4 10 1 13 1 13 14 15 14 15 14 15 2 5 2 5 17 27 17 27 18 28 18 28 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 47.3663 -78.4528 163.958 -17.382 164.6497 169.3744 45.9109 -71.5764 44.548 -78.9156 163.5972 61.213 -63.7225 179.2056 -173.6207 61.4439 -55.6281 -62.4426 58.5014 -173.2015 172.281 -66.775 61.522 -178.5468 1.5978 -1.1493 178.9953 -0.9763 179.3867 -178.2996 2.0634 0.4368 -179.9454 179.9861 -0.4547 165.4383 -14.7108 -69.0567 110.7942 49.0615 -131.0876 -179.5285 -1.7304 0.6217 178.4198 -130.3087 51.0405 -4.2594 177.0898 112.2468 -66.404 -1.3622 179.1012 -179.335 1.1285 -178.438 1.1979 0.217 179.8529 178.6288 -1.9305 -0.0235 179.4172 178.3383 59.6451 -63.3333 -1.3051 -119.9982 117.0233 -0.2325 179.6676 -179.8714 0.0286 -0.1557 -179.9682 -179.5909 0.5966 0.0536 179.9061 -179.8463 0.0062 0.141 -179.7116 179.9532 0.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9167 LenP2D= 29786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00221 0.00674 0.00754 0.00864 0.01068 0.01398 0.01491 0.01495 0.01545 0.01651 0.01811 0.01993 0.02067 0.02088 0.02104 0.02111 0.02113 0.02117 0.02125 0.02129 0.02179 0.04403 0.04961 0.05566 0.06321 0.06417 0.06810 0.07243 0.07376 0.07572 0.09516 0.09974 0.10080 0.11627 0.11894 0.13272 0.15864 0.15979 0.16000 0.16000 0.16003 0.16009 0.16015 0.16154 0.16209 0.17624 0.19979 0.20876 0.22004 0.22009 0.22246 0.22558 0.23569 0.24129 0.24614 0.24842 0.24993 0.25121 0.25448 0.28447 0.30939 0.31151 0.31692 0.31761 0.32062 0.32225 0.32339 0.32464 0.32707 0.32834 0.32959 0.33364 0.33661 0.33854 0.33896 0.34588 0.34911 0.34975 0.35041 0.35214 0.35688 0.39422 0.41541 0.41665 0.41773 0.42798 0.45198 0.45412 0.45784 0.45902 0.48667 0.49129 0.50214 0.59997 0.89814 RFO step: Lambda=-6.73831804D-08. 1 2 3 0.00204109 0.00000277 0.00000000 0.00000220 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.80904 2.64421 2.38382 2.77971 2.78322 2.74611 2.64982 2.63623 1.93186 2.50173 2.71203 2.86559 2.12163 2.09371 2.61563 2.88954 2.11243 2.09459 2.11232 2.07819 2.81342 2.67557 2.67931 2.85736 2.67299 2.07434 2.66848 2.07150 2.07620 2.09071 2.09101 2.67138 2.07085 2.67498 2.07096 2.07066 1.95063 2.03079 1.96417 2.06515 2.10753 2.08535 2.09023 2.11748 1.89279 1.96600 1.89005 1.92931 1.91882 1.86630 2.06608 2.06444 2.15188 1.96666 1.96045 1.86667 1.89970 1.90639 1.86016 1.93344 1.84466 1.84207 1.98012 1.92999 1.92687 2.12785 2.03667 2.11866 2.10200 2.10151 2.07910 2.14213 2.03414 2.10692 2.12021 2.14807 2.01489 2.10445 2.08828 2.09045 2.10129 2.07218 2.10969 1.88879 1.94917 1.94729 1.89671 1.89479 1.88587 2.09506 2.09278 2.09533 2.09858 2.09085 2.09376 2.08786 2.09744 2.09788 0.86999 -1.28166 2.95951 -0.26922 2.87455 -3.06244 1.07957 -0.98078 0.75703 -1.38414 2.83869 1.15197 -1.00128 -3.03620 -2.70782 1.42212 -0.61281 -1.16409 0.90726 3.08309 2.66990 -1.54193 0.63389 -3.09350 0.00671 0.03496 3.13517 0.01988 -3.12378 -3.10855 0.03098 -0.00674 3.13700 3.11686 -0.02906 2.94363 -0.15436 -1.17628 2.00891 0.88015 -2.21784 3.09954 -0.04433 -0.08561 3.05370 -2.47261 0.70565 -0.28594 2.89231 1.73861 -1.36631 0.04860 -3.08859 -3.09083 0.05517 -3.09745 0.04236 0.00795 -3.13543 3.10127 -0.04799 -0.00413 3.12979 3.13144 1.04443 -1.06825 -0.01217 -2.09917 2.07133 -0.00576 3.13964 3.13762 -0.00016 -0.00187 -3.13935 -3.13563 0.01008 -0.00032 -3.14021 3.13746 -0.00243 0.00412 -3.13918 3.14158 -0.00172 -0.00006 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00007 -0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 0.00017 -0.00005 0.00005 0.00000 0.00008 -0.00005 -0.00002 0.00013 -0.00009 0.00000 -0.00002 0.00002 -0.00004 -0.00006 -0.00007 0.00001 -0.00006 0.00002 -0.00014 -0.00007 0.00005 -0.00007 0.00003 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00029 -0.00003 0.00025 0.00003 0.00000 -0.00002 -0.00012 -0.00007 0.00012 0.00002 -0.00009 0.00001 0.00002 0.00004 -0.00009 0.00005 -0.00013 0.00007 -0.00016 0.00010 0.00010 0.00002 0.00003 0.00005 0.00000 -0.00011 0.00004 0.00001 -0.00004 -0.00002 0.00005 0.00009 -0.00010 0.00001 0.00002 0.00007 -0.00009 -0.00005 -0.00005 0.00010 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00008 -0.00013 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00010 -0.00001 -0.00004 0.00009 0.00022 0.00100 0.00108 0.00098 0.00022 0.00030 0.00020 -0.00043 -0.00052 -0.00048 0.00029 0.00020 0.00024 -0.00010 -0.00009 -0.00013 -0.00091 -0.00090 -0.00095 -0.00015 -0.00010 0.00014 0.00020 0.00016 0.00023 -0.00014 -0.00007 -0.00002 -0.00009 0.00020 -0.00016 -0.00020 -0.00025 -0.00016 -0.00021 -0.00019 -0.00024 0.00004 -0.00009 0.00010 -0.00003 0.00197 0.00189 0.00205 0.00196 0.00219 0.00210 -0.00028 0.00010 -0.00015 0.00022 -0.00013 -0.00014 -0.00005 -0.00006 0.00010 -0.00001 0.00002 -0.00009 0.00127 0.00141 0.00131 0.00133 0.00148 0.00137 0.00004 0.00004 0.00005 0.00006 0.00002 0.00005 0.00013 0.00016 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00006 -0.00003 0.00007 -0.00011 -0.00005 -0.00013 -0.00010 -0.00017 0.00003 -0.00006 0.00001 0.00003 -0.00007 0.00004 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00012 0.00001 0.00000 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00004 0.00025 0.00013 0.00046 0.00001 -0.00006 0.00004 0.00002 -0.00005 0.00002 -0.00010 0.00010 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00008 0.00006 0.00006 -0.00009 -0.00004 -0.00007 0.00003 -0.00003 -0.00003 0.00011 -0.00008 -0.00001 0.00003 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-0.00203 -0.00016 -0.00023 0.00020 0.00013 0.00037 0.00041 0.00001 0.00005 -0.00009 -0.00012 -0.00002 -0.00030 -0.00010 -0.00003 0.00000 0.00007 0.00006 0.00014 -0.00002 -0.00018 -0.00010 -0.00025 0.00212 0.00200 0.00225 0.00214 0.00223 0.00211 0.00000 0.00029 0.00015 0.00044 -0.00022 -0.00016 -0.00010 -0.00004 0.00012 0.00002 0.00000 -0.00010 0.00293 0.00320 0.00306 0.00296 0.00323 0.00309 0.00014 0.00006 0.00008 0.00000 0.00006 0.00004 0.00017 0.00015 -0.00007 -0.00007 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 2.80904 2.64419 2.38394 2.77953 2.78316 2.74593 2.64993 2.63612 1.93185 2.50189 2.71187 2.86563 2.12159 2.09372 2.61559 2.88952 2.11235 2.09461 2.11225 2.07820 2.81340 2.67551 2.67936 2.85724 2.67305 2.07432 2.66841 2.07148 2.07623 2.09071 2.09100 2.67131 2.07085 2.67502 2.07096 2.07065 1.95060 2.03134 1.96427 2.06587 2.10757 2.08529 2.09026 2.11739 1.89266 1.96614 1.88997 1.92933 1.91883 1.86635 2.06611 2.06434 2.15194 1.96661 1.96058 1.86657 1.89970 1.90645 1.86010 1.93350 1.84467 1.84204 1.98012 1.92996 1.92687 2.12784 2.03665 2.11869 2.10210 2.10141 2.07911 2.14215 2.03424 2.10680 2.12022 2.14799 2.01497 2.10445 2.08831 2.09043 2.10127 2.07219 2.10970 1.88882 1.94916 1.94748 1.89648 1.89479 1.88588 2.09505 2.09277 2.09536 2.09859 2.09088 2.09371 2.08787 2.09747 2.09784 0.86979 -1.28190 2.95929 -0.26900 2.87492 -3.06030 1.08169 -0.97876 0.75712 -1.38408 2.83866 1.15115 -1.00216 -3.03703 -2.70671 1.42317 -0.61171 -1.16413 0.90728 3.08308 2.66784 -1.54393 0.63187 -3.09366 0.00648 0.03516 3.13531 0.02025 -3.12337 -3.10854 0.03103 -0.00682 3.13688 3.11684 -0.02937 2.94353 -0.15439 -1.17629 2.00898 0.88021 -2.21770 3.09952 -0.04451 -0.08571 3.05345 -2.47049 0.70765 -0.28369 2.89445 1.74084 -1.36420 0.04860 -3.08830 -3.09068 0.05561 -3.09766 0.04220 0.00784 -3.13548 3.10140 -0.04797 -0.00413 3.12969 3.13436 1.04763 -1.06519 -0.00921 -2.09594 2.07442 -0.00562 3.13970 3.13770 -0.00016 -0.00181 -3.13931 -3.13546 0.01023 -0.00039 -3.14028 3.13746 -0.00242 0.00409 -3.13922 3.14157 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.007190 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694302e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 14 14 15 15 16 16 16 17 17 18 18 19 9 10 13 6 8 9 7 12 26 12 13 7 20 21 10 11 22 23 24 25 13 14 15 16 17 27 18 28 29 30 31 19 32 19 33 34 1.4865 1.3993 1.2615 1.471 1.4728 1.4532 1.4022 1.395 1.0223 1.3239 1.4351 1.5164 1.1227 1.1079 1.3841 1.5291 1.1178 1.1084 1.1178 1.0997 1.4888 1.4158 1.4178 1.5121 1.4145 1.0977 1.4121 1.0962 1.0987 1.1064 1.1065 1.4136 1.0958 1.4155 1.0959 1.0957 -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 = 0.0001|-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 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 9 6 6 8 7 7 12 12 3 3 3 7 7 20 4 4 6 3 3 3 11 11 22 1 1 1 3 3 24 1 1 7 8 8 14 4 4 5 2 2 5 11 11 17 11 11 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 8 9 9 12 26 26 13 7 20 21 20 21 21 6 10 10 11 22 23 22 23 23 3 24 25 24 25 25 7 13 13 14 15 15 5 16 16 5 10 10 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 111.7629 116.3559 112.5385 118.3246 120.7523 119.4819 119.7615 121.3228 108.4487 112.6436 108.2919 110.5415 109.9404 106.9311 118.3774 118.2836 123.2935 112.6813 112.3256 106.9523 108.8446 109.2279 106.579 110.778 105.691 105.5431 113.4524 110.5804 110.4015 121.9168 116.6928 121.3902 120.4359 120.4078 119.1235 122.7348 116.5478 120.7174 121.4793 123.0754 115.4448 120.5762 119.6496 119.7742 120.3951 118.727 120.8764 108.2196 111.6793 111.5712 108.6735 108.5635 108.0526 120.0383 119.9075 120.0538 120.2396 119.7967 119.9633 119.6258 120.1746 120.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 26 26 7 7 26 26 13 13 12 12 3 3 20 20 21 21 4 4 6 6 3 3 22 22 23 23 1 1 7 7 8 8 15 15 8 8 14 14 4 4 4 5 5 5 11 11 27 27 11 11 28 28 14 14 32 32 15 15 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 24 25 7 13 7 20 21 7 20 21 11 22 23 11 22 23 1 24 25 1 24 25 6 10 6 10 5 16 5 16 4 16 2 10 4 10 4 10 4 10 1 13 1 13 14 15 14 15 14 15 2 5 2 5 17 27 17 27 18 28 18 28 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 49.8466 -73.4338 169.5677 -15.4251 164.6996 -175.4648 61.8548 -56.1946 43.3748 -79.3055 162.645 66.0028 -57.3689 -173.9617 -155.1467 81.4817 -35.1112 -66.6975 51.9823 176.648 152.974 -88.3462 36.3195 -177.2445 0.3844 2.0032 179.6321 1.1388 -178.9793 -178.1068 1.7751 -0.3861 179.7367 178.5829 -1.6651 168.6576 -8.8444 -67.396 115.102 50.4289 -127.0731 177.5908 -2.5398 -4.9051 174.9644 -141.6699 40.4309 -16.3834 165.7174 99.6153 -78.2839 2.7844 -176.9633 -177.0915 3.1608 -177.4706 2.427 0.4554 -179.647 177.6898 -2.7495 -0.2367 179.324 179.418 59.8416 -61.2063 -0.6975 -120.2738 118.6782 -0.3301 179.888 179.7725 -0.0094 -0.1073 -179.8713 -179.6585 0.5776 -0.0185 -179.9208 179.7631 -0.1392 0.2358 -179.8619 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781661 0.000000 2.411463 4.995552 0.000000 3.679704 4.073205 3.758694 0.000000 3.672487 2.298660 5.047149 2.396478 0.000000 2.913830 4.922649 1.499434 2.510679 4.310678 0.000000 2.402549 3.630108 2.451095 1.416157 2.807614 1.504425 0.000000 3.739033 6.432462 1.498994 4.980278 6.492576 2.482057 3.789298 0.000000 1.452959 4.202545 1.491289 4.166810 4.820042 2.472810 2.759526 2.463426 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8.759337 7.958244 1.106354 9.417924 8.671546 9.379513 5.160687 5.289738 7.799914 8.525308 6.506475 7.765785 2.693097 9.033046 7.590600 1.791499 0.000000 6.174112 5.486999 6.388537 2.800507 3.195743 5.153365 4.136725 7.556251 6.830574 4.789867 7.611731 2.177370 4.447507 8.400160 7.272592 1.106516 8.847280 7.778167 8.559903 5.472676 4.992369 7.898192 8.419586 6.940857 7.852771 2.690051 8.874158 6.872200 1.790396 1.790845 0.000000 8.173820 10.497220 5.838353 7.927300 9.960835 5.983667 7.354162 4.733932 7.178436 8.255280 3.448533 9.234253 9.590031 2.178848 3.921356 9.986551 1.095847 3.440250 2.179652 6.114528 5.246689 4.723443 5.230191 7.677988 7.321327 7.517403 2.505973 5.017418 10.999610 10.138157 9.611725 0.000000 6.422677 8.036410 4.992600 6.514938 7.790654 5.276004 5.955832 4.731926 6.175437 6.423813 3.446260 7.414372 7.368207 3.917350 2.175555 8.273114 3.439394 1.095906 2.180444 6.128790 4.483572 5.582086 5.065553 7.117927 6.317841 6.488309 5.015034 2.519269 9.032487 8.880033 7.800771 4.347344 0.000000 8.175915 10.103133 6.205230 7.871179 9.602159 6.351936 7.401629 5.466467 7.561448 8.161541 3.938098 8.978348 9.284351 3.443638 3.444818 9.681935 2.180864 2.182846 1.095745 6.868354 5.440420 5.929152 5.899979 8.320988 7.708223 7.563591 4.348397 4.357949 10.585152 10.075600 9.138442 2.513211 2.514059 0.000000 0.7110506 0.1908801 0.1705600 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9174 LenP2D= 29810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.717587309058 -855.016185347520 0.701401961538 -855.745793065112 -0.729607717592 -856.031202311814 -0.285409246702 -856.038874209398 -0.007671897583 -856.043319546115 -0.004445336717 -856.043899343460 -0.000579797345 -856.044335066031 -0.000435722571 -856.044530686134 -0.000195620102 -856.044553463019 -0.000022776885 -856.044562758730 -0.000009295711 -856.044651273564 -0.000088514834 -856.044651397881 -0.000000124317 -856.044651514874 -0.000000116994 -856.044651597823 -0.000000082948 -856.044651636164 -0.000000038341 -856.044651637520 -0.000000001357 -856.044651637601 -0.000000000081 -856.044651637596 0.000000000005 -856.044651638 19 8.525334598871e+02 -4.723503665312e+03 1.650742137893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94069287e+00 2.09218580e+00 1.45359795e+00 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 8 8 7 7 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 0.002912020 -0.014278349 -0.001619540 0.043304803 -0.066301777 -0.018642317 0.000760824 -0.004918972 0.016009613 0.010774404 -0.020521759 -0.005731477 0.007712063 0.004583976 -0.002649957 -0.008827154 -0.000193905 -0.010593870 -0.001889200 0.018109777 0.004277348 0.003663959 -0.009503460 -0.010130183 -0.006257176 -0.003555550 -0.017688760 0.021902331 -0.000327731 -0.009198446 0.005075214 -0.006400453 0.008519906 -0.015254856 -0.001560533 0.006036440 -0.050034942 0.065861339 0.020816696 0.000000828 -0.000389565 0.003426905 0.005023703 -0.004508488 -0.006441550 0.015866332 0.009270845 -0.004251456 -0.007291162 0.005929058 0.006713753 -0.000366622 0.001100333 -0.010476456 -0.007620230 0.006977254 -0.003188911 -0.001790765 -0.001033070 0.003917865 0.004309065 -0.003199022 0.005099067 0.000950470 0.002525716 0.002094406 0.004683974 0.003915755 0.001646567 -0.002978558 0.001386165 0.006226171 -0.005734447 0.005610793 0.008765129 -0.002006748 0.006953572 0.001030848 0.001511602 -0.001540899 0.005748161 0.002042281 -0.001444835 -0.000606483 -0.005985345 -0.004165820 0.001374167 -0.002995117 0.002342785 0.004276541 -0.004432221 0.002696404 -0.001579277 -0.002939015 0.002650169 0.002889125 -0.000574723 0.000606968 -0.004405926 -0.003515592 0.003323281 -0.001664098 0.066301777 0.013486229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.057217431795 -856.057239934120 -0.000022502325 -856.057239809931 0.000000124189 -856.057240027919 -0.000000217989 -856.057240053026 -0.000000025107 -856.057240058688 -0.000000005662 -856.057240059265 -0.000000000578 -856.057240059324 -0.000000000059 -856.057240059351 -0.000000000027 -856.057240059 9 8.519884902857e+02 -4.713624078696e+03 1.646118569351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796767 -18.717108 -14.073709 -14.023460 -13.989888 -9.998085 -9.991489 -9.986162 -9.973583 -9.970934 -9.964873 -9.953469 -9.927305 -9.918327 -9.917895 -9.916756 -9.916352 -9.913590 -9.912185 -0.985450 -0.936292 -0.915347 -0.872449 -0.822537 -0.787572 -0.748675 -0.714044 -0.686402 -0.684459 -0.660998 -0.643593 -0.608857 -0.582530 -0.558792 -0.549936 -0.533410 -0.520086 -0.506381 -0.473558 -0.466632 -0.463873 -0.438970 -0.428828 -0.422246 -0.410940 -0.409684 -0.402781 -0.386382 -0.384851 -0.379104 -0.377624 -0.372573 -0.364606 -0.360803 -0.334658 -0.329096 -0.325860 -0.316345 -0.309742 -0.304781 -0.293323 -0.243313 -0.237340 -0.232942 -0.215619 -0.197625 -0.188599 -0.181043 -0.060083 -0.051509 -0.050224 -0.048250 0.016469 0.038233 0.059598 0.075186 0.079110 0.080550 0.086938 0.091120 0.098267 0.105904 0.118567 0.123506 0.127377 0.129947 0.134010 0.137432 0.141472 0.147541 0.152328 0.158529 0.164794 0.170196 0.178016 0.184997 0.188944 0.202013 0.202883 0.212359 0.227580 0.232465 0.242095 0.246107 0.252164 0.254298 0.263882 0.265709 0.272558 0.278011 0.286567 0.299118 0.302888 0.307519 0.311886 0.324305 0.336069 0.340082 0.347598 0.350732 0.356037 0.358005 0.361603 0.367670 0.374744 0.379546 0.389769 0.394013 0.400713 0.408281 0.410671 0.421684 0.427303 0.432336 0.444145 0.452271 0.466069 0.476901 0.486370 0.493429 0.510418 0.522556 0.537895 0.542753 0.552783 0.555401 0.572565 0.602657 0.617813 0.623886 0.645795 0.652221 0.676465 0.689902 0.694534 0.721454 0.729887 0.740155 0.763789 0.790242 0.793272 0.804196 0.813581 0.828625 0.861370 0.885500 0.891275 0.896136 0.901061 0.908011 0.917236 0.927137 0.955943 0.962261 0.977776 1.007505 1.026534 1.036797 1.045092 1.050527 1.054317 1.071345 1.087319 1.099071 1.120729 1.125592 1.133774 1.142386 1.173220 1.187832 1.245753 1.271974 1.302732 1.324101 1.367268 1.413674 1.428271 1.479357 1.515848 1.722140 1.794859 22.302050 22.372062 22.426424 22.500901 22.524507 22.544825 22.546627 22.594890 22.610197 22.612515 22.644887 22.670727 22.687882 22.765733 31.457248 31.498278 31.531417 41.555739 41.584138 29.115789 29.117287 22.044396 22.048027 22.045038 15.957504 15.959064 15.956251 15.954841 15.954432 15.956994 15.957779 15.955393 15.955750 15.955219 15.956114 15.956063 15.955096 15.954589 2.375629 2.048902 2.417137 1.920450 2.102720 1.503196 1.708125 1.574382 1.517620 1.605761 1.685405 1.704100 1.667886 1.767955 1.459957 1.641924 1.505559 1.587444 1.435998 1.142961 1.188615 1.453608 1.468391 1.253949 1.314538 1.351536 1.155900 1.521891 1.408995 1.247210 1.280037 1.319135 1.244927 1.194460 1.379423 2.280288 1.216646 1.393251 1.560579 1.388241 1.820038 2.030614 1.875869 1.132100 1.224910 2.027389 1.787191 2.023210 2.322569 1.986058 1.392014 1.626704 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85921 0.95652 0.90450 1.14314 1.08396 1.17970 0.29937 0.29612 0.34567 1.13255 0.85913 0.97856 0.85968 1.18939 1.14671 1.02790 0.37728 0.30403 0.33435 1.15923 0.83109 0.81975 0.70408 0.91058 0.90330 1.24810 0.07957 0.03418 0.42684 1.15912 0.83114 0.82630 0.73811 1.02680 0.99168 1.10944 0.16234 0.17658 0.37812 1.15978 0.83028 0.89037 0.73322 1.08722 0.91427 0.92594 0.30570 -0.09921 0.25591 1.17426 0.81416 0.72596 0.67919 0.87797 0.84988 0.93095 0.08397 0.11474 0.19018 1.17427 0.81410 0.75133 0.30066 0.88114 0.83730 0.87525 -0.03298 -0.01591 0.16165 1.17430 0.81416 0.72911 0.68705 0.78864 0.93721 0.91911 0.04935 0.19210 0.20578 1.17443 0.81415 0.75102 0.63813 0.81426 0.90425 0.84676 0.09609 0.12048 0.13898 1.17435 0.81394 0.76096 0.38629 0.88824 0.79774 0.87355 0.04314 0.06908 0.13909 1.17441 0.81400 0.75626 0.39143 0.86341 0.80741 0.90880 -0.04332 0.10415 -0.22911 1.17446 0.81423 0.78044 0.28022 0.80880 0.93106 0.78936 0.13908 -0.01615 0.17941 1.17448 0.81402 0.78577 0.28568 0.85116 0.85417 0.80149 0.21914 0.07853 0.17522 1.17439 0.81406 0.75091 0.55801 0.86948 0.81433 0.92830 0.12701 0.18874 0.22452 1.17439 0.81403 0.75157 0.56064 0.89052 0.81300 0.90960 0.18261 0.18734 0.08514 1.17417 0.81431 0.72378 0.72215 0.93713 0.87157 0.93508 0.23550 0.15362 0.21132 1.17442 0.81415 0.75602 0.52017 0.87795 0.81040 0.91374 0.16482 0.18251 0.00340 1.17442 0.81414 0.75559 0.52781 0.86252 0.80599 0.93376 0.03905 0.15861 0.15659 1.17443 0.81417 0.75571 0.53578 0.87535 0.81657 0.90896 0.13552 0.20717 0.01867 0.50785 0.27305 0.50852 0.23325 0.51278 0.28364 0.51096 0.26047 0.51167 0.28166 0.51599 0.24873 0.49356 0.19005 0.51609 0.25106 0.51137 0.21545 0.50369 0.20929 0.50582 0.26423 0.50562 0.26300 0.51588 0.25601 0.51561 0.25283 0.51556 0.25291 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 O O N N 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 -0.200602 -0.209581 -0.116719 -0.399632 -0.003483 -0.441271 0.253199 -0.496808 -0.298532 0.053624 0.452558 0.119089 -0.039660 -0.449760 -0.368814 -0.778640 -0.217570 -0.228491 -0.242331 0.219100 0.258233 0.203585 0.228564 0.206674 0.235282 0.316391 0.232853 0.273186 0.287022 0.229953 0.231374 0.228105 0.231565 0.231536 0.00000 -2.60313338e+00 2.16456983e+00 2.34482876e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6165 5.5018 5.9600 10.4675 -133.8997 -103.6579 -109.6134 17.2766 14.3532 -8.0654 -18.1760 12.0657 6.1103 17.2766 14.3532 -8.0654 -129.8782 17.9089 25.0504 6.7562 92.6142 73.0701 -31.6089 6.7326 25.0304 -9.4260 -6848.4508 -1361.1272 -686.1466 -18.4117 451.9185 111.4534 26.9338 283.3078 45.5735 -1293.5675 -1229.3672 -364.1095 -75.4192 123.3040 -0.5356 0 -856.0572401 7.025E-9 3.041E-5 -13.513424,8.9705668,4.5428572,12.8447508,10.6712298,-5.9964221 C01 [X(C14H15N3O2)] -2.6031334 2.1645698 2.3448288 @ -0.000016061 0.000048079 0.000058783 -0.000003748 -0.000017145 -0.000001859 -0.000049022 -0.000010839 0.000020819 0.000059376 0.000045932 -0.000054273 0.000022728 -0.000108793 -0.000023518 0.000017784 0.000002675 0.000023499 -0.000016928 -0.000070197 -0.000006819 0.000028975 0.000034331 0.000004431 0.000099186 0.000014042 -0.000046836 -0.000044055 -0.000020952 0.000028402 -0.000014159 0.000010895 0.000000844 -0.000059382 0.000089444 0.000068777 0.000038035 0.000079361 -0.000037559 0.000020808 -0.000027475 0.000014657 -0.000004793 0.000011388 -0.000021395 -0.000055018 -0.000063355 -0.000012130 -0.000004645 0.000016174 -0.000018417 0.000012206 -0.000014004 0.000013113 -0.000012481 0.000000101 0.000024593 0.000000621 -0.000007921 -0.000015803 -0.000009375 -0.000010079 -0.000002454 -0.000005520 -0.000008187 -0.000012823 -0.000006937 -0.000011155 0.000005746 -0.000014819 -0.000002144 -0.000004838 -0.000008458 0.000006834 -0.000004506 -0.000006853 -0.000007707 -0.000002377 -0.000001891 0.000005053 -0.000000727 -0.000002811 -0.000005060 0.000010476 0.000008430 0.000014707 -0.000012404 0.000026021 -0.000000354 -0.000009495 0.000006225 0.000010082 0.000003026 0.000001221 -0.000001853 0.000006164 -0.000005952 0.000001341 0.000003063 0.000001292 -0.000003222 0.000001839 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000265077 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28415.inp" -scrdir="/scratch/" chk=000265077-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 000265077 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000050 0.099974 0.029142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.905940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.4597204090 220 516 220 68 68 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 34 34 34 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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812978 0.000000 2.419494 5.003865 0.000000 3.693348 4.085901 3.722711 0.000000 3.735292 2.354073 5.055025 2.386640 0.000000 2.959238 4.969141 1.470958 2.507371 4.341982 0.000000 2.433437 3.661628 2.423828 1.402225 2.829475 1.516403 0.000000 3.741830 6.428363 1.472817 4.974501 6.503521 2.501295 3.792112 0.000000 1.486483 4.264283 1.453177 4.100090 4.840730 2.431895 2.711674 2.512345 0.000000 1.399257 2.420266 2.758996 2.391935 2.472272 2.553348 1.384130 4.230714 2.389544 0.000000 4.762374 7.217862 2.498817 5.365425 7.062695 3.096598 4.407141 1.529080 3.804603 5.031524 0.000000 4.168748 3.550899 4.842883 1.395031 1.323857 3.802237 2.431627 6.196562 4.951907 2.771478 6.617044 0.000000 2.458866 1.261464 4.235339 2.824794 1.435144 3.922128 2.505796 5.703514 3.752015 1.488797 6.424825 2.405748 0.000000 6.088199 8.553120 3.722825 6.300046 8.218208 4.072170 5.498760 2.556586 5.018290 6.287971 1.415850 7.624132 7.693165 0.000000 4.767433 6.896413 2.955402 5.316718 6.777316 3.483413 4.450951 2.557925 4.204789 4.945968 1.417831 6.414391 6.168236 2.443131 0.000000 5.679063 4.820561 6.172606 2.473447 2.466553 4.973797 3.783276 7.439957 6.399918 4.281217 7.717170 1.512051 3.802454 8.583697 7.493188 0.000000 7.170661 9.466567 4.891318 7.078817 9.014248 5.110420 6.436931 3.859658 6.244921 7.271071 2.458227 8.358844 8.592314 1.414486 2.825518 9.191507 0.000000 6.084631 7.995932 4.331205 6.213447 7.717138 4.649243 5.562489 3.857305 5.608031 6.141920 2.455656 7.265943 7.253034 2.821449 1.412099 8.175933 2.445501 0.000000 7.172433 9.222496 5.139420 7.043171 8.792492 5.354518 6.467386 4.370804 6.494669 7.211463 2.842353 8.200225 8.401466 2.449696 2.451756 9.005810 1.413634 1.415537 0.000000 3.649832 5.631683 2.166990 2.875792 4.860425 1.122720 2.180536 2.839677 2.900277 3.256608 3.573199 4.195489 4.561670 4.258685 4.273996 5.215484 5.383133 5.390237 5.872060 0.000000 3.804988 5.631943 2.101017 2.743526 4.780925 1.107944 2.161708 2.723408 3.353707 3.304556 2.721031 4.071772 4.545423 3.561421 2.922143 5.054457 4.375206 3.866352 4.506034 1.792358 0.000000 4.377537 7.062209 2.160927 5.284890 6.988890 2.800288 4.203086 1.117850 3.000997 4.787827 2.166075 6.573247 6.275421 2.632456 3.452871 7.736743 4.041682 4.615545 4.854146 2.678566 3.094021 0.000000 3.836433 6.607091 2.085602 5.798150 7.050294 3.411530 4.507781 1.108407 2.592132 4.646638 2.164016 6.920950 6.071312 3.135511 2.981952 8.251794 4.372033 4.261155 4.828576 3.789100 3.736277 1.784724 0.000000 2.087542 4.524786 2.157341 4.170635 4.949854 2.691101 2.918146 3.065825 1.117791 2.715570 4.476024 5.005532 3.974800 5.521730 5.085355 6.387100 6.829417 6.477708 7.241057 2.736129 3.755852 3.166983 3.236147 0.000000 2.072472 4.801620 2.108240 5.161995 5.739197 3.387582 3.763532 2.652200 1.099734 3.287767 3.963369 5.966616 4.523633 5.166461 4.361169 7.438145 6.392479 5.758000 6.644074 3.848839 4.187587 3.207221 2.251946 1.820965 0.000000 4.526557 5.107161 4.067639 1.022297 3.295301 2.663644 2.102928 5.115761 4.690454 3.317642 5.333642 2.099297 3.846431 6.071512 5.366989 2.620139 6.760077 6.128745 6.788466 2.808983 2.612665 5.300413 6.060928 4.713786 5.756364 0.000000 6.435060 9.003818 4.033445 6.663661 8.657276 4.350561 5.853697 2.758055 5.202983 6.675321 2.178815 8.030859 8.127691 1.097691 3.438604 8.978758 2.178934 3.919132 3.442588 4.264731 4.012290 2.377217 3.304379 5.509186 5.339790 6.393377 0.000000 3.974041 5.952736 2.654951 4.895531 6.033340 3.301276 3.950237 2.742580 3.687046 4.198741 2.169307 5.845359 5.324463 3.430506 1.096187 7.022226 3.921606 2.187328 3.450310 4.273967 2.939259 3.794708 3.025846 4.684567 3.839743 5.139984 4.335821 0.000000 6.145505 4.765895 6.967756 3.375908 2.533593 5.874032 4.557076 8.302199 7.043017 4.780815 8.626721 2.128897 3.968372 9.562816 8.328003 1.098676 10.173211 9.015899 9.922364 6.164322 6.018581 8.649157 9.045012 7.032623 8.039137 3.678323 9.984073 7.763091 0.000000 6.139231 5.505214 6.460402 2.792563 3.205678 5.158984 4.122153 7.660188 6.687483 4.771687 8.004973 2.178593 4.453075 8.759337 7.958244 1.106354 9.417925 8.671546 9.379513 5.160687 5.289738 7.799914 8.525309 6.506475 7.765785 2.693098 9.033046 7.590601 1.791499 0.000000 6.174113 5.486999 6.388537 2.800507 3.195742 5.153364 4.136725 7.556252 6.830574 4.789867 7.611731 2.177369 4.447506 8.400160 7.272592 1.106515 8.847281 7.778167 8.559903 5.472676 4.992369 7.898193 8.419586 6.940857 7.852771 2.690052 8.874158 6.872201 1.790395 1.790845 0.000000 8.173820 10.497221 5.838353 7.927300 9.960835 5.983667 7.354162 4.733932 7.178436 8.255280 3.448533 9.234253 9.590031 2.178847 3.921356 9.986550 1.095847 3.440249 2.179652 6.114529 5.246689 4.723442 5.230191 7.677987 7.321327 7.517403 2.505973 5.017418 10.999610 10.138158 9.611725 0.000000 6.422678 8.036411 4.992600 6.514938 7.790654 5.276003 5.955832 4.731926 6.175438 6.423812 3.446260 7.414371 7.368207 3.917350 2.175555 8.273114 3.439394 1.095906 2.180443 6.128790 4.483572 5.582086 5.065553 7.117926 6.317841 6.488308 5.015034 2.519269 9.032486 8.880033 7.800772 4.347343 0.000000 8.175915 10.103133 6.205230 7.871179 9.602159 6.351936 7.401629 5.466467 7.561449 8.161541 3.938098 8.978348 9.284352 3.443638 3.444818 9.681935 2.180864 2.182846 1.095745 6.868355 5.440421 5.929152 5.899979 8.320988 7.708224 7.563591 4.348398 4.357948 10.585152 10.075600 9.138443 2.513211 2.514059 0.000000 C14H15N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,14,15,8,6,9,12,11,7,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:34OO1NNN2CC3CCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s1s3;s1s7;s8;s4s5;s2s5s10;s11;s11;s12;s14;s15;s17s18;s6;s6;s8;s8;s9;s9;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110505 0.1908801 0.1705600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9174 LenP2D= 29810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.03D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -855.725405912400 -854.889739976857 0.835665935543 -855.729332568601 -0.839592591744 -856.040109011005 -0.310776442404 -856.049596497286 -0.009487486282 -856.055548208404 -0.005951711118 -856.056362657489 -0.000814449086 -856.056842210260 -0.000479552770 -856.057085588230 -0.000243377970 -856.057110934677 -0.000025346448 -856.057118804447 -0.000007869769 -856.057212165393 -0.000093360946 -856.057212346514 -0.000000181120 -856.057212502790 -0.000000156277 -856.057212628301 -0.000000125511 -856.057212662066 -0.000000033764 -856.057212665563 -0.000000003498 -856.057212665732 -0.000000000168 -856.057212665760 -0.000000000028 -856.057212665826 -0.000000000066 -856.057212666 20 8.519885938003e+02 -4.713624277375e+03 1.646118750500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907165. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.33D+02 9.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.25D-01 6.22D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.48D-04 1.56D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.82D-08 2.48D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.91D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.68D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.455 15.749 171.788 -22.219 -4.029 142.725 340.456 78.384 353.561 -83.174 -46.838 303.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354.600S Mon Mar 5 16:35:27 2018 -18.79676 -18.71711 -14.07370 -14.02344 -13.98990 -9.99808 -9.99148 -9.98617 -9.97359 -9.97095 -9.96487 -9.95347 -9.92730 -9.91832 -9.91789 -9.91675 -9.91635 -9.91360 -9.91218 -0.98545 -0.93630 -0.91535 -0.87244 -0.82254 -0.78756 -0.74868 -0.71404 -0.68640 -0.68446 -0.66100 -0.64359 -0.60885 -0.58253 -0.55879 -0.54993 -0.53341 -0.52008 -0.50638 -0.47355 -0.46663 -0.46387 -0.43897 -0.42883 -0.42224 -0.41094 -0.40968 -0.40279 -0.38638 -0.38485 -0.37910 -0.37762 -0.37257 -0.36461 -0.36080 -0.33466 -0.32909 -0.32586 -0.31634 -0.30974 -0.30478 -0.29332 -0.24331 -0.23734 -0.23294 -0.21562 -0.19762 -0.18860 -0.18105 -0.06009 -0.05151 -0.05022 -0.04825 0.01646 0.03824 0.05959 0.07518 0.07911 0.08056 0.08694 0.09112 0.09827 0.10591 0.11857 0.12351 0.12737 0.12996 0.13402 0.13744 0.14147 0.14755 0.15233 0.15854 0.16481 0.17021 0.17802 0.18502 0.18895 0.20200 0.20288 0.21236 0.22759 0.23245 0.24210 0.24610 0.25216 0.25429 0.26389 0.26577 0.27259 0.27800 0.28658 0.29914 0.30289 0.30752 0.31190 0.32430 0.33607 0.34008 0.34761 0.35072 0.35605 0.35801 0.36161 0.36765 0.37475 0.37956 0.38980 0.39402 0.40070 0.40830 0.41067 0.42168 0.42728 0.43235 0.44414 0.45228 0.46606 0.47690 0.48636 0.49341 0.51039 0.52256 0.53788 0.54274 0.55275 0.55540 0.57256 0.60262 0.61780 0.62390 0.64580 0.65225 0.67644 0.68986 0.69454 0.72145 0.72991 0.74019 0.76379 0.79019 0.79326 0.80418 0.81360 0.82862 0.86140 0.88550 0.89130 0.89615 0.90106 0.90802 0.91725 0.92712 0.95597 0.96228 0.97778 1.00751 1.02652 1.03680 1.04507 1.05054 1.05432 1.07133 1.08733 1.09907 1.12075 1.12560 1.13378 1.14239 1.17323 1.18789 1.24576 1.27195 1.30276 1.32411 1.36731 1.41368 1.42824 1.47937 1.51587 1.72212 1.79488 22.30206 22.37206 22.42642 22.50090 22.52451 22.54482 22.54663 22.59489 22.61019 22.61252 22.64489 22.67073 22.68788 22.76574 31.45725 31.49830 31.53141 41.55575 41.58413 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 O O N N 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 -0.200575 -0.209583 -0.116497 -0.399918 -0.003643 -0.441366 0.253375 -0.497021 -0.298661 0.053505 0.452735 0.119420 -0.039611 -0.449779 -0.368833 -0.778641 -0.217602 -0.228454 -0.242328 0.219112 0.258217 0.203612 0.228577 0.206682 0.235316 0.316401 0.232846 0.273167 0.287014 0.229962 0.231373 0.228127 0.231539 0.231534 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 19 O O N N N C C C C C C C C C C C C C C -0.200575 -0.209583 -0.116497 -0.083517 -0.003643 0.035963 0.253375 -0.064833 0.143336 0.053505 0.452735 0.119420 -0.039611 -0.216933 -0.095666 -0.030292 0.010525 0.003084 -0.010794 0.00000 2.75690021e+00 1.91137698e+00 -2.38856120e+00 2.08455209e+02 1.57492798e+01 1.71788006e+02 -2.22191378e+01 -4.02881228e+00 1.42725382e+02 -10.5457 -3.2699 -0.0005 -0.0003 0.0002 4.4570 12.0171 26.8821 31.6468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2286 26.8638 31.6425 36.4581 79.8984 95.6273 149.7661 172.8857 184.6835 196.2816 220.7189 276.6760 301.9951 315.4091 338.2326 376.7794 406.2439 419.4024 444.9932 476.9472 508.8996 524.1685 546.9884 582.7303 596.8952 609.2935 613.2422 616.5524 671.1898 706.7109 736.8928 749.7500 762.4149 801.6471 858.3928 863.1369 904.5080 917.9891 947.5186 969.1445 977.4006 986.0503 989.3233 991.4105 1005.2800 1024.5622 1044.7105 1046.0416 1077.4562 1081.6891 1103.2335 1141.4675 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