Gaussian 09 GINC-KIMIK2131 CBGUSER 000048802 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000048802.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048802 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 17 9 10 13 9 13 15 10 13 26 7 8 9 10 11 18 19 12 20 21 22 23 24 14 25 16 17 27 28 29 30 31 32 33 34 35 1.2324 1.2302 1.234 1.4043 1.4082 1.4582 1.3851 1.3931 1.0163 1.5368 1.5395 1.5274 1.5198 1.513 1.0956 1.0976 1.4946 1.0988 1.0936 1.0938 1.093 1.0961 1.3466 1.0882 1.5024 1.5056 1.0938 1.0936 1.0944 1.0947 1.0948 1.095 1.0913 1.0947 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 7 22 22 23 8 8 14 3 3 4 12 12 16 4 4 4 27 27 28 14 14 14 30 30 31 14 14 14 33 33 34 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 15 15 13 26 26 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 22 23 24 23 24 24 14 25 25 4 5 5 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 124.8075 117.6133 117.1729 127.6037 116.2635 116.0236 109.0265 109.8289 109.4217 107.3338 107.417 113.6806 111.0352 112.2976 110.8742 107.2783 108.6315 106.5168 110.683 109.7887 110.9606 107.9446 112.8946 104.3118 123.8717 121.6532 114.4041 122.494 123.2095 114.1922 112.6879 113.2119 109.2878 108.0165 106.8333 106.4281 127.6034 116.0351 116.3084 124.0585 120.7472 115.137 125.1407 120.4367 114.4204 110.4088 111.0037 108.1524 109.2212 108.8317 109.1805 110.361 110.4775 111.5974 108.7497 107.7919 107.7567 114.4886 110.0706 109.9424 108.8844 105.3674 107.8019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 20 20 21 21 8 8 25 25 12 12 12 17 17 17 12 12 12 16 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 1 6 1 6 3 5 3 5 27 28 29 27 28 29 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 14 25 14 25 14 25 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 35 -162.3624 20.6644 10.0933 -166.8799 177.3375 0.0812 4.8517 -172.4046 148.5874 27.3143 -92.4372 -38.3726 -159.6456 80.6028 170.8733 -12.7317 -5.1483 171.2467 178.1415 -4.5033 -5.8288 171.5265 -175.8769 64.0145 -55.0137 66.7769 -53.3317 -172.36 -58.6631 -178.7717 62.2 -66.3581 52.7084 167.4899 52.5571 171.6237 -73.5948 175.1642 -65.7693 49.0123 23.8364 -159.1159 -94.5611 82.4866 146.8007 -36.1515 -28.1248 155.5094 90.0974 -86.2683 -151.3121 32.3221 -57.8023 65.1569 -176.4122 65.2454 -171.7953 -53.3644 -179.9788 -57.0195 61.4114 -117.7461 65.0223 122.0789 -55.1526 7.3187 -169.9129 -179.9987 0.5644 -2.7736 177.7894 121.5431 -118.1539 1.7114 -58.9901 61.313 -178.8217 25.3495 -97.6798 143.7117 -154.1449 82.8259 -35.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8964 LenP2D= 29839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.46D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00126 0.00307 0.00384 0.00437 0.00493 0.00614 0.00773 0.01302 0.01364 0.01562 0.01682 0.01692 0.01838 0.02734 0.02976 0.03295 0.03872 0.04107 0.04690 0.04879 0.05053 0.05562 0.05678 0.05803 0.06202 0.06940 0.07070 0.07330 0.07375 0.07613 0.08034 0.08452 0.09013 0.09585 0.12442 0.13204 0.14424 0.15726 0.15848 0.15965 0.15984 0.15999 0.16003 0.16008 0.16018 0.16032 0.16077 0.16092 0.16210 0.16662 0.16932 0.19872 0.22087 0.22379 0.23143 0.23586 0.24306 0.24824 0.24883 0.25143 0.25187 0.26609 0.26951 0.29283 0.29686 0.30154 0.30885 0.31749 0.32336 0.33758 0.33843 0.33971 0.34078 0.34127 0.34232 0.34248 0.34277 0.34290 0.34327 0.34378 0.34399 0.34459 0.34591 0.34657 0.34916 0.35095 0.36226 0.37413 0.42438 0.43624 0.44964 0.45619 0.47466 0.56933 0.70042 0.89081 0.90448 1.17086 RFO step: Lambda=-4.13401194D-06. 1 2 3 0.00191197 0.00000371 0.00000000 0.00000659 0.00000558 0.00000558 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 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 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 2.37730 2.37878 2.37837 2.69049 2.66767 2.80179 2.65453 2.66227 1.93768 2.93553 3.04374 2.89907 2.89341 2.91621 2.08456 2.08875 2.85090 2.09235 2.08912 2.08803 2.08793 2.08755 2.58038 2.07645 2.87022 2.86844 2.07763 2.07820 2.08531 2.09382 2.09369 2.08500 2.08317 2.09291 2.09419 2.16778 2.06338 2.04627 2.23094 2.04515 2.00679 1.92568 1.92953 1.92810 1.86981 1.81517 1.99105 1.98962 1.87702 1.87750 1.91000 1.91495 1.89212 2.00355 1.82701 1.89312 1.91647 1.94468 1.87120 2.09118 2.13576 2.05326 2.10061 2.15629 2.02374 1.94184 1.94743 1.92078 1.90197 1.87457 1.87458 2.21998 2.01257 2.05056 2.15124 2.11613 2.01551 2.10393 2.17967 1.99950 1.89388 1.89319 1.93136 1.94316 1.90527 1.89725 1.93951 1.93049 1.95361 1.86262 1.88889 1.88540 1.98394 1.93103 1.91986 1.88381 1.88027 1.86003 -2.94581 0.27690 0.07734 -2.98313 3.09672 -0.01822 0.07250 -3.04243 2.72166 0.60829 -1.47149 -0.53007 -2.64345 1.55996 3.07177 -0.14375 -0.04142 3.02624 3.11553 -0.05214 -0.05393 3.06159 -3.07880 1.08353 -0.95132 1.13924 -0.98161 -3.01646 -1.08142 3.08091 1.04606 -0.99110 1.11122 3.10446 1.11028 -3.07059 -1.07735 -3.05892 -0.95660 1.03664 0.59432 -2.63061 -1.50460 1.55365 2.77978 -0.44515 -0.65412 2.56402 1.41204 -1.65301 -2.84034 0.37780 -1.06109 1.06721 -3.13674 1.04140 -3.11348 -1.03425 3.11539 -1.03949 1.03974 -1.84331 1.31159 2.38763 -0.74066 0.31715 -2.81114 -3.12614 0.02997 0.00189 -3.12518 2.13351 -2.08412 0.01933 -1.02117 1.04438 -3.13536 -0.06007 -2.18287 2.04991 3.09527 0.97247 -1.07794 -0.00002 0.00002 0.00008 -0.00015 0.00008 0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00008 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00029 0.00028 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00007 0.00001 0.00005 0.00001 0.00002 0.00000 -0.00015 0.00008 0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00012 -0.00007 -0.00005 -0.00006 0.00006 0.00000 -0.00010 -0.00003 0.00014 0.00012 -0.00003 -0.00010 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00005 0.00012 0.00005 0.00011 0.00010 0.00002 0.00008 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00012 0.00000 -0.00003 -0.00017 -0.00002 -0.00001 0.00024 -0.00015 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-0.00114 -0.00069 -0.00080 -0.00073 -0.00095 -0.00106 -0.00100 -0.00074 -0.00084 -0.00078 0.00027 0.00015 0.00020 0.00056 0.00044 0.00048 0.00013 0.00001 0.00006 -0.00135 -0.00202 -0.00148 -0.00214 -0.00124 -0.00191 0.00163 0.00204 0.00160 0.00201 0.00152 0.00193 0.00018 0.00012 0.00016 0.00016 0.00010 0.00014 0.00027 0.00021 0.00025 0.00034 0.00023 0.00054 0.00043 0.00046 0.00035 -0.00001 -0.00025 0.00010 -0.00014 0.00069 0.00055 0.00063 0.00090 0.00077 0.00085 0.00153 0.00168 0.00171 0.00131 0.00145 0.00148 2.37732 2.37881 2.37843 2.69054 2.66772 2.80180 2.65464 2.66227 1.93767 2.93537 3.04375 2.89905 2.89332 2.91609 2.08459 2.08879 2.85101 2.09236 2.08909 2.08802 2.08791 2.08753 2.58037 2.07642 2.87022 2.86841 2.07760 2.07824 2.08528 2.09384 2.09373 2.08498 2.08318 2.09292 2.09415 2.16766 2.06315 2.04660 2.23092 2.04519 2.00676 1.92562 1.92972 1.92829 1.86995 1.81507 1.99066 1.98966 1.87692 1.87741 1.91012 1.91494 1.89215 2.00355 1.82686 1.89320 1.91645 1.94469 1.87127 2.09105 2.13588 2.05321 2.10060 2.15640 2.02362 1.94177 1.94720 1.92069 1.90209 1.87465 1.87478 2.21979 2.01263 2.05070 2.15140 2.11603 2.01541 2.10382 2.17967 1.99961 1.89345 1.89356 1.93125 1.94312 1.90566 1.89706 1.93952 1.93050 1.95360 1.86250 1.88893 1.88546 1.98383 1.93101 1.91987 1.88377 1.88046 1.86001 -2.94608 0.27727 0.07691 -2.98293 3.09630 -0.01706 0.07228 -3.04108 2.72863 0.61533 -1.46438 -0.52329 -2.63659 1.56689 3.07164 -0.14427 -0.04150 3.02578 3.11598 -0.05322 -0.05354 3.06044 -3.07949 1.08274 -0.95205 1.13829 -0.98267 -3.01746 -1.08216 3.08007 1.04528 -0.99083 1.11137 3.10465 1.11083 -3.07015 -1.07687 -3.05879 -0.95659 1.03670 0.59297 -2.63263 -1.50608 1.55151 2.77854 -0.44706 -0.65249 2.56606 1.41364 -1.65100 -2.83882 0.37973 -1.06091 1.06734 -3.13658 1.04156 -3.11338 -1.03411 3.11566 -1.03928 1.03999 -1.84297 1.31182 2.38817 -0.74023 0.31760 -2.81079 -3.12615 0.02972 0.00199 -3.12532 2.13420 -2.08356 0.01996 -1.02027 1.04515 -3.13451 -0.05853 -2.18119 2.05162 3.09658 0.97392 -1.07645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000049 0.009279 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701944e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 17 9 10 13 9 13 15 10 13 26 7 8 9 10 11 18 19 12 20 21 22 23 24 14 25 16 17 27 28 29 30 31 32 33 34 35 1.258 1.2588 1.2586 1.4237 1.4117 1.4826 1.4047 1.4088 1.0254 1.5534 1.6107 1.5341 1.5311 1.5432 1.1031 1.1053 1.5086 1.1072 1.1055 1.1049 1.1049 1.1047 1.3655 1.0988 1.5189 1.5179 1.0994 1.0997 1.1035 1.108 1.1079 1.1033 1.1024 1.1075 1.1082 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 7 22 22 23 8 8 14 3 3 4 12 12 16 4 4 4 27 27 28 14 14 14 30 30 31 14 14 14 33 33 34 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 15 15 13 26 26 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 22 23 24 23 24 24 14 25 25 4 5 5 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 124.2047 118.223 117.2428 127.8234 117.1783 114.9804 110.3332 110.554 110.4718 107.1322 104.0014 114.0785 113.997 107.5453 107.5727 109.4349 109.7184 108.4106 114.7949 104.6798 108.4679 109.8055 111.4222 107.2119 119.8155 122.37 117.6429 120.3561 123.5461 115.9519 111.259 111.5797 110.0523 108.9749 107.4047 107.4057 127.1954 115.312 117.4885 123.2567 121.2452 115.4801 120.5462 124.8859 114.5631 108.5113 108.4717 110.6588 111.3347 109.164 108.7042 111.1256 110.6088 111.9334 106.7205 108.2254 108.0255 113.6713 110.6399 109.9999 107.9343 107.7316 106.5718 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 20 20 21 21 8 8 25 25 12 12 12 17 17 17 12 12 12 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 1 6 1 6 3 5 3 5 27 28 29 27 28 29 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 14 25 14 25 14 25 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 -168.7825 15.8654 4.4312 -170.9209 177.4288 -1.0438 4.154 -174.3185 155.9399 34.8522 -84.3102 -30.3709 -151.4586 89.379 175.9996 -8.2361 -2.3733 173.391 178.5067 -2.9872 -3.0901 175.4159 -176.4023 62.0819 -54.5063 65.2736 -56.2422 -172.8305 -61.961 176.5232 59.935 -56.7861 63.668 177.8723 63.6141 -175.9318 -61.7276 -175.2635 -54.8094 59.3949 34.0521 -150.7228 -86.2074 89.0177 159.2695 -25.5054 -37.4783 146.9074 80.9039 -94.7104 -162.7393 21.6464 -60.7961 61.1469 -179.7221 59.6676 -178.3895 -59.2584 178.4988 -59.5582 59.5728 -105.614 75.1486 136.8008 -42.4366 18.1712 -161.0662 -179.1145 1.7173 0.1084 -179.0598 122.2413 -119.4111 1.1075 -58.5089 59.8387 -179.6427 -3.4415 -125.0691 117.4511 177.3461 55.7186 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631143 0.000000 4.646078 4.576662 0.000000 2.328045 4.061250 2.335022 0.000000 4.007431 2.294063 2.285035 2.364425 0.000000 2.413950 2.423081 4.110787 2.465231 2.439985 0.000000 2.771514 2.800665 5.524060 3.753844 3.712370 1.536829 0.000000 3.230606 3.204401 4.585603 3.144734 3.163195 1.539500 2.504901 0.000000 1.232356 3.663554 3.625612 1.404296 2.803675 1.527384 2.507435 2.470650 0.000000 3.637936 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6.357794 2.557247 4.784931 1.517915 4.178151 2.554947 0.000000 2.581091 3.953208 6.175657 4.121938 4.578782 2.159420 1.103103 2.807297 2.714613 3.469754 2.175109 2.720293 4.929869 3.740421 5.119264 4.435917 4.788529 0.000000 3.911603 2.655541 6.193794 4.639673 4.119702 2.161394 1.105318 2.744125 3.472992 2.742742 2.180405 3.307591 4.958029 4.622226 5.944617 5.534220 5.606826 1.791290 0.000000 4.200696 2.771624 5.447620 4.219259 3.596242 2.173504 2.791931 1.107227 3.452485 2.575976 4.204411 2.152641 4.342496 3.355661 5.524082 4.589460 4.052642 3.171860 2.485061 0.000000 3.616095 3.464900 4.206445 3.063898 3.017770 2.223635 3.539379 1.105514 2.759363 2.674976 4.805174 2.171731 3.243798 2.758819 4.185626 4.257542 2.775186 3.808396 3.745015 1.781158 0.000000 2.824104 4.056318 5.488803 3.772713 4.195745 2.877832 2.199733 4.373327 2.817947 3.500101 1.104938 4.828801 4.408989 5.675622 4.625876 6.533963 6.262866 2.529951 3.106857 4.813356 5.055101 0.000000 4.083619 2.804724 5.513108 4.338839 3.691636 2.885407 2.203730 4.341172 3.561508 2.783028 1.104886 5.191808 4.444884 6.302324 5.532343 7.334789 6.919575 3.105020 2.539480 4.397834 5.016020 1.798771 0.000000 4.123485 4.141854 6.879390 5.236317 5.150312 3.543679 2.184216 4.780047 4.102661 4.078261 1.104686 5.142155 5.727792 6.217308 6.257232 6.922748 7.122669 2.508968 2.516422 4.866509 5.687574 1.780852 1.780822 0.000000 3.680368 4.779259 6.826850 4.902254 5.351807 3.069740 2.974024 2.213781 3.716994 4.336286 4.448626 1.098808 5.659088 2.111158 5.821835 2.665510 3.526992 2.408523 2.995041 2.466547 3.107178 4.843152 5.168444 4.801098 0.000000 5.083305 2.515597 2.499548 3.293553 1.025374 3.419031 4.566111 4.093256 3.842097 2.083369 4.792854 5.542127 2.063067 6.307428 4.524342 7.794160 6.093146 5.478562 4.792443 4.217253 3.745805 4.978157 4.211710 5.818665 6.208166 0.000000 3.789410 6.054058 2.401437 2.107618 3.947664 4.590508 5.865630 5.043123 3.365137 4.831607 6.183847 5.582560 2.558194 5.381540 1.099433 6.547542 4.440423 6.052301 6.724290 5.998802 4.479174 5.605600 6.332207 7.213925 6.531591 4.564883 0.000000 2.448980 6.113323 3.781728 2.107335 4.470348 4.060350 5.068651 4.471185 2.604999 4.860228 5.496441 4.571932 3.331710 4.227358 1.099733 5.164908 3.535992 4.947213 6.026737 5.550463 4.205521 4.846511 5.952652 6.398981 5.408466 5.344168 1.816021 0.000000 3.057966 6.024093 3.210754 2.137846 4.200294 4.401256 5.302616 5.308780 2.976807 4.821530 5.250462 5.751890 2.992402 5.723594 1.103499 6.746710 5.173556 5.428984 6.309924 6.271195 5.102980 4.441125 5.488362 6.184339 6.498340 4.932795 1.795272 1.790379 0.000000 5.341893 7.728823 8.216375 6.416328 7.563011 5.768880 6.161140 4.609397 5.690097 7.018409 7.528753 3.251366 7.352383 2.178912 6.689613 1.108000 2.825204 5.458495 6.404299 5.155126 4.751876 7.588202 8.305683 7.958981 3.458809 8.424960 7.130928 5.871098 7.537662 0.000000 4.190926 7.583198 7.745669 5.680634 7.234264 5.303076 5.565747 4.596646 4.872534 6.723885 6.710380 3.229666 6.852670 2.172343 5.750862 1.107934 2.827260 4.720538 6.071544 5.376910 4.870529 6.557989 7.599341 7.113406 3.427613 8.196347 6.365053 4.816148 6.428928 1.778073 0.000000 4.634553 7.022732 8.234414 6.178111 7.222785 5.031710 4.997949 4.136303 5.122646 6.419122 6.302891 2.629475 7.189658 2.185449 6.642416 1.103334 3.513257 4.138872 5.205556 4.596635 4.683126 6.436212 7.178742 6.552714 2.313507 8.137907 7.315208 5.885148 7.335626 1.791562 1.789244 0.000000 3.665992 5.401849 4.520346 3.258747 4.346677 3.645099 4.903549 2.753796 3.278919 4.400031 6.081397 2.744448 3.866837 2.205197 3.646185 3.525883 1.102365 4.809825 5.378342 3.661982 2.064408 6.011370 6.485536 6.958332 3.831911 5.120387 3.770521 3.272110 4.711745 3.834196 3.854564 4.372640 0.000000 4.835957 6.907625 6.243473 4.942732 6.100105 5.095022 6.102522 3.942089 4.781302 6.011252 7.401223 3.300771 5.648254 2.171599 5.093281 2.796361 1.107522 5.760592 6.484288 4.694787 3.468153 7.352242 7.943263 8.144896 4.183861 6.856959 5.196840 4.446361 6.118949 2.612336 3.148106 3.813603 1.787094 0.000000 3.492091 6.682125 5.546691 3.883635 5.620397 4.507113 5.457742 3.877830 3.721352 5.601851 6.522830 3.253570 4.915881 2.163984 3.733296 2.832639 1.108198 5.036024 6.112114 4.888806 3.572897 6.242498 7.149886 7.282496 4.140832 6.505255 4.038380 2.886005 4.647466 3.204606 2.654241 3.838768 1.785338 1.776185 0.000000 0.5781379 0.3918606 0.3109947 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= 201 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8922 LenP2D= 29484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.58D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.717224306619 -801.350903054223 0.366321252396 -802.071549023025 -0.720645968802 -802.218348498543 -0.146799475518 -802.242113765211 -0.023765266668 -802.249499233828 -0.007385468617 -802.250012346171 -0.000513112343 -802.250038680103 -0.000026333933 -802.250043303111 -0.000004623008 -802.250015961750 0.000027341361 -802.250015522123 0.000000439627 -802.250016409026 -0.000000886903 -802.250016624420 -0.000000215394 -802.250016671296 -0.000000046876 -802.250016674092 -0.000000002796 -802.250016674600 -0.000000000508 -802.250016674641 -0.000000000041 -802.250016674626 0.000000000015 -802.250016675 18 7.994339053743e+02 -4.521912896059e+03 1.595152344681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02559376e-01 -2.97678537e-01 -1.29823285e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017553741 -0.002784758 0.027903558 0.024188853 0.023518841 -0.021075485 0.007070560 -0.033356915 -0.002447244 -0.007589568 -0.005363017 -0.000178030 0.007480695 0.001113479 -0.005961293 0.005276844 0.015254306 0.006697025 0.003790203 0.004245274 0.003983088 -0.012364083 -0.002175590 -0.013753279 0.020059134 0.008330733 -0.027205263 -0.024556820 -0.010619045 0.015664343 0.010364763 0.010464739 0.011563797 -0.010591899 0.012602540 0.000229519 -0.008371693 0.021673628 0.004093808 0.004260436 -0.015488981 -0.004071755 0.001236674 -0.010721416 0.007053237 0.004556163 0.010474691 -0.000270289 -0.004665761 -0.008179882 0.004341410 -0.006134385 -0.005694245 -0.000229260 0.000721567 -0.000704176 -0.007215718 0.006040436 0.006739153 -0.001116183 -0.001839406 -0.008172969 -0.001089053 -0.002253681 -0.004366715 0.005321284 0.005026357 -0.000535888 -0.004642505 0.000952824 0.005554732 0.004212683 0.001512863 0.006615623 0.003630466 0.005863273 -0.004704093 -0.003923167 0.001700009 -0.003096926 -0.003544907 -0.002156909 0.005243118 0.000671435 0.000790747 -0.005122494 0.007401141 -0.007401964 -0.002923566 -0.003641620 -0.002600971 -0.005807490 0.004410895 -0.001003235 0.005737673 0.002629330 0.007115449 0.000642647 -0.003362219 -0.003006558 -0.002948612 -0.007680429 -0.005917175 -0.005444400 0.001600681 0.033356915 0.009678798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.267474446711 -802.267546293356 -0.000071846645 -802.267758220528 -0.000211927172 -802.267757192262 0.000001028266 -802.267758857952 -0.000001665690 -802.267758881910 -0.000000023958 -802.267758951646 -0.000000069736 -802.267758957800 -0.000000006154 -802.267758957900 -0.000000000100 -802.267758957992 -0.000000000092 -802.267758957947 0.000000000045 -802.267758958 11 7.984140144817e+02 -4.468366918332e+03 1.569069922029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 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 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 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13253 0.85911 0.97519 0.87066 1.02455 1.30073 1.04671 0.30683 0.43058 0.26795 1.13253 0.85913 0.97593 0.85947 1.16260 1.15607 1.05402 0.36140 0.31970 0.33239 1.13253 0.85916 0.97611 0.85468 1.14223 1.07092 1.16303 0.37640 0.25882 0.40523 1.15923 0.83094 0.82568 0.72242 1.04740 0.98199 1.04960 0.24833 0.08612 0.25217 1.15918 0.83103 0.83125 0.72464 1.06017 0.97905 1.08619 0.30925 0.03184 0.35895 1.17435 0.81381 0.72634 0.56672 0.84853 0.88960 0.85502 -0.01142 0.01724 -0.02092 1.17427 0.81421 0.72261 0.66438 0.91869 0.84455 0.90113 0.14664 0.12008 0.10999 1.17432 0.81403 0.72408 0.69196 0.85282 0.94230 0.85646 0.08199 0.26485 0.14510 1.17456 0.81391 0.78689 0.30435 0.77929 0.85300 0.83869 0.12006 0.04802 0.07095 1.17456 0.81389 0.78992 0.28139 0.85732 0.82486 0.79118 0.14886 0.05466 0.14841 1.17422 0.81434 0.72152 0.70782 0.89152 0.92474 0.89603 0.18172 0.23027 0.18198 1.17440 0.81405 0.74736 0.49928 0.87004 0.92253 0.80616 0.07766 0.13284 0.24006 1.17445 0.81442 0.79424 0.13999 0.82607 0.86347 0.81476 0.16587 0.06609 0.16496 1.17450 0.81404 0.76021 0.38565 0.89392 0.88876 0.74952 -0.05627 -0.17643 0.16911 1.17424 0.81436 0.73615 0.70077 0.95724 0.83582 0.89903 0.19575 0.12765 0.15213 1.17422 0.81431 0.72542 0.72919 0.88356 0.92530 0.91520 0.16439 0.24271 0.21248 1.17420 0.81429 0.72289 0.74093 0.92923 0.87806 0.92123 0.23479 0.16194 0.21711 0.51175 0.23982 0.51096 0.26644 0.50884 0.23221 0.51463 0.25825 0.51054 0.25742 0.51071 0.25628 0.51029 0.26892 0.51675 0.25353 0.48074 0.15672 0.50583 0.23265 0.50720 0.23988 0.50883 0.23809 0.50725 0.27554 0.50658 0.26745 0.51138 0.25774 0.51388 0.26237 0.50722 0.26765 0.50617 0.26788 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214844 -0.213251 -0.239118 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0.000116015 -0.000002443 -0.000008478 0.000013687 -0.000029971 -0.000011352 0.000013786 0.000018286 -0.000019108 0.000010111 -0.000018755 0.000012074 -0.000014149 -0.000011993 0.000014121 -0.000003844 -0.000007823 0.000015634 -0.000021946 220.13999999999993 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000048802 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14724.inp" -scrdir="/scratch/" chk=000048802-Freq.chk nprocshared=8 mem=31GB #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 000048802 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000075 0.122881 0.029051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.666418e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.6152312146 206 480 206 64 64 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 35 35 35 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 0 220.13999999999993 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.806828 0.000000 4.664681 4.635269 0.000000 2.321797 4.136350 2.350639 0.000000 4.065936 2.311935 2.325554 2.385100 0.000000 2.450030 2.461520 4.210553 2.531275 2.489986 0.000000 2.874519 2.910064 5.577097 3.796672 3.744971 1.553417 0.000000 3.236586 3.141729 4.827821 3.319291 3.284963 1.610679 2.597348 0.000000 1.258011 3.742540 3.659655 1.423748 2.819766 1.534122 2.537720 2.530534 0.000000 3.726047 1.258794 3.649709 2.882903 1.404717 1.531127 2.534006 2.476285 2.571877 0.000000 3.354643 3.352008 5.778159 4.178321 4.080709 2.596994 1.543189 4.003761 3.123011 3.086000 0.000000 3.214442 4.520586 5.930732 4.081317 4.667885 2.628369 3.091563 1.508629 3.082994 3.869135 4.565125 0.000000 3.624355 3.642496 1.258581 1.411671 1.408812 2.955865 4.325833 3.697379 2.505907 2.526879 4.623326 4.825904 0.000000 3.461917 5.692957 6.201974 4.344107 5.413052 3.637975 4.254207 2.575106 3.580000 4.884938 5.618099 1.365478 5.247183 0.000000 2.760319 5.612991 2.794538 1.482645 3.736606 3.886709 5.006580 4.524849 2.494357 4.362976 5.268681 4.967513 2.471284 4.859958 0.000000 4.345105 7.013518 7.624208 5.652169 6.877927 4.915078 5.200696 3.949403 4.790377 6.267580 6.510551 2.505906 6.677677 1.518855 5.974281 0.000000 3.733592 6.096274 5.497633 3.952671 5.255809 4.111356 5.121229 3.146172 3.696330 5.125888 6.357794 2.557247 4.784931 1.517915 4.178151 2.554947 0.000000 2.581090 3.953208 6.175657 4.121937 4.578782 2.159419 1.103103 2.807296 2.714613 3.469754 2.175110 2.720292 4.929869 3.740420 5.119264 4.435917 4.788529 0.000000 3.911604 2.655541 6.193794 4.639673 4.119702 2.161395 1.105319 2.744125 3.472992 2.742742 2.180405 3.307591 4.958030 4.622227 5.944617 5.534221 5.606827 1.791290 0.000000 4.200697 2.771624 5.447620 4.219259 3.596242 2.173505 2.791931 1.107227 3.452485 2.575976 4.204411 2.152641 4.342497 3.355662 5.524082 4.589460 4.052642 3.171860 2.485062 0.000000 3.616096 3.464900 4.206445 3.063898 3.017770 2.223636 3.539380 1.105514 2.759364 2.674976 4.805174 2.171731 3.243798 2.758819 4.185626 4.257542 2.775186 3.808396 3.745016 1.781158 0.000000 2.824104 4.056318 5.488803 3.772712 4.195745 2.877832 2.199733 4.373327 2.817947 3.500101 1.104939 4.828802 4.408989 5.675622 4.625876 6.533964 6.262866 2.529951 3.106857 4.813356 5.055102 0.000000 4.083619 2.804724 5.513108 4.338839 3.691636 2.885407 2.203730 4.341171 3.561508 2.783028 1.104886 5.191808 4.444884 6.302324 5.532343 7.334790 6.919575 3.105020 2.539480 4.397835 5.016020 1.798771 0.000000 4.123485 4.141854 6.879391 5.236317 5.150313 3.543679 2.184217 4.780047 4.102661 4.078261 1.104686 5.142155 5.727792 6.217308 6.257232 6.922749 7.122669 2.508969 2.516422 4.866510 5.687574 1.780853 1.780822 0.000000 3.680369 4.779259 6.826850 4.902254 5.351808 3.069740 2.974025 2.213781 3.716994 4.336287 4.448626 1.098807 5.659088 2.111157 5.821835 2.665510 3.526991 2.408523 2.995042 2.466547 3.107178 4.843153 5.168445 4.801099 0.000000 5.083305 2.515596 2.499548 3.293553 1.025374 3.419031 4.566111 4.093256 3.842097 2.083368 4.792854 5.542127 2.063067 6.307428 4.524341 7.794160 6.093146 5.478562 4.792443 4.217253 3.745806 4.978157 4.211710 5.818666 6.208166 0.000000 3.789410 6.054057 2.401437 2.107618 3.947664 4.590508 5.865630 5.043123 3.365137 4.831606 6.183847 5.582561 2.558193 5.381540 1.099433 6.547543 4.440424 6.052301 6.724290 5.998803 4.479174 5.605600 6.332207 7.213926 6.531591 4.564883 0.000000 2.448981 6.113323 3.781728 2.107335 4.470349 4.060350 5.068651 4.471185 2.605000 4.860229 5.496441 4.571932 3.331710 4.227358 1.099734 5.164909 3.535993 4.947213 6.026738 5.550463 4.205522 4.846512 5.952652 6.398982 5.408467 5.344169 1.816021 0.000000 3.057966 6.024093 3.210755 2.137846 4.200294 4.401256 5.302616 5.308780 2.976807 4.821530 5.250462 5.751890 2.992401 5.723594 1.103499 6.746710 5.173555 5.428985 6.309925 6.271196 5.102980 4.441125 5.488363 6.184340 6.498340 4.932795 1.795272 1.790378 0.000000 5.341894 7.728824 8.216375 6.416329 7.563011 5.768881 6.161141 4.609398 5.690097 7.018409 7.528754 3.251366 7.352383 2.178913 6.689613 1.107999 2.825205 5.458494 6.404300 5.155126 4.751876 7.588202 8.305683 7.958982 3.458809 8.424961 7.130928 5.871099 7.537663 0.000000 4.190927 7.583198 7.745669 5.680635 7.234265 5.303076 5.565747 4.596647 4.872535 6.723886 6.710381 3.229666 6.852670 2.172343 5.750863 1.107934 2.827260 4.720538 6.071545 5.376911 4.870529 6.557990 7.599341 7.113407 3.427614 8.196347 6.365054 4.816148 6.428928 1.778073 0.000000 4.634553 7.022732 8.234414 6.178111 7.222785 5.031710 4.997949 4.136302 5.122646 6.419121 6.302891 2.629474 7.189657 2.185449 6.642415 1.103334 3.513256 4.138871 5.205556 4.596635 4.683125 6.436212 7.178742 6.552713 2.313506 8.137907 7.315208 5.885149 7.335626 1.791562 1.789244 0.000000 3.665991 5.401849 4.520345 3.258747 4.346676 3.645099 4.903549 2.753796 3.278918 4.400031 6.081397 2.744449 3.866836 2.205198 3.646185 3.525884 1.102366 4.809824 5.378343 3.661982 2.064407 6.011370 6.485535 6.958332 3.831911 5.120386 3.770520 3.272110 4.711744 3.834197 3.854564 4.372640 0.000000 4.835957 6.907625 6.243473 4.942732 6.100105 5.095022 6.102522 3.942089 4.781303 6.011252 7.401224 3.300771 5.648254 2.171600 5.093282 2.796360 1.107523 5.760592 6.484288 4.694788 3.468153 7.352243 7.943263 8.144896 4.183861 6.856959 5.196841 4.446362 6.118949 2.612336 3.148105 3.813603 1.787094 0.000000 3.492090 6.682124 5.546691 3.883634 5.620397 4.507113 5.457741 3.877829 3.721352 5.601851 6.522830 3.253569 4.915881 2.163983 3.733296 2.832639 1.108198 5.036023 6.112115 4.888806 3.572897 6.242498 7.149886 7.282495 4.140831 6.505255 4.038380 2.886005 4.647466 3.204607 2.654241 3.838767 1.785338 1.776186 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:11,16,17,15,7,12,8,14,10,9,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s12;s4;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5781379 0.3918605 0.3109947 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= 9591 NPrTT= 48616 LenC2= 8922 LenP2D= 29484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.58D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.738551408266 -801.228217899808 0.510333508458 -801.951678975535 -0.723461075727 -802.260648499271 -0.308969523736 -802.264518569236 -0.003870069966 -802.267303194494 -0.002784625257 -802.267671038093 -0.000367843599 -802.267750194203 -0.000079156110 -802.267766159882 -0.000015965679 -802.267768585827 -0.000002425944 -802.267663129720 0.000105456107 -802.267663758468 -0.000000628748 -802.267663652116 0.000000106352 -802.267663851806 -0.000000199690 -802.267663864676 -0.000000012871 -802.267663865417 -0.000000000741 -802.267663865551 -0.000000000134 -802.267663865564 -0.000000000013 -802.267663865573 -0.000000000010 -802.267663866 19 7.984144102618e+02 -4.468367293580e+03 1.569069988238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 4160749568 MDV= 3933297232 LenX= 3933297232 LenY= 3933254355 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.78D+02 9.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.46D+02 2.37D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.31D-01 7.68D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.19D-04 1.45D-03. 62 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 3.55D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.51D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 6.89D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.385 1.617 165.949 13.826 3.243 121.101 293.658 -0.869 322.495 57.017 13.702 222.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.600S 2017-05-12T20:21:27.000+02:00 -18.77161 -18.77010 -18.76884 -14.07629 -14.06953 -10.06562 -10.03612 -10.03151 -9.95611 -9.94039 -9.92731 -9.92090 -9.90376 -9.90166 -9.89866 -9.89316 -9.88451 -1.00968 -0.98152 -0.97906 -0.89507 -0.86502 -0.77315 -0.73852 -0.68203 -0.67639 -0.65618 -0.63168 -0.61815 -0.60059 -0.57593 -0.55860 -0.52617 -0.50046 -0.47213 -0.45643 -0.43813 -0.42821 -0.41471 -0.40764 -0.40305 -0.39778 -0.39183 -0.38834 -0.38740 -0.38260 -0.37038 -0.36206 -0.35089 -0.34987 -0.34586 -0.34056 -0.33285 -0.32299 -0.31286 -0.30457 -0.30191 -0.29497 -0.26412 -0.26160 -0.25337 -0.24739 -0.22154 -0.21116 -0.09435 -0.05744 -0.02401 -0.00248 0.04769 0.05954 0.07424 0.08109 0.09113 0.09445 0.10108 0.11179 0.11620 0.11842 0.12653 0.13191 0.13868 0.14109 0.14805 0.15514 0.16119 0.16151 0.16352 0.17353 0.17861 0.18099 0.18325 0.19132 0.19280 0.19536 0.20744 0.21271 0.21668 0.22158 0.22266 0.24245 0.25037 0.25279 0.26128 0.27066 0.28170 0.28606 0.29318 0.30415 0.31010 0.31509 0.32666 0.33690 0.33726 0.34864 0.35623 0.37087 0.37959 0.38062 0.39519 0.39935 0.40752 0.41518 0.43415 0.44639 0.44732 0.45376 0.46948 0.48250 0.49068 0.50039 0.51214 0.51322 0.53030 0.53419 0.56725 0.57650 0.58337 0.59946 0.60182 0.62414 0.66057 0.67090 0.70841 0.71561 0.72617 0.74698 0.77315 0.79735 0.80958 0.82395 0.85429 0.85710 0.86088 0.86992 0.89519 0.90008 0.90828 0.92041 0.92786 0.94491 0.97705 0.97970 1.01332 1.02448 1.04542 1.05363 1.07812 1.08136 1.08538 1.10968 1.11796 1.12357 1.12998 1.14591 1.17093 1.17580 1.19782 1.21629 1.23510 1.28592 1.31654 1.33269 1.35753 1.40591 1.45523 1.50403 1.64084 1.72441 1.77479 22.31842 22.38606 22.45406 22.49637 22.54163 22.57711 22.60154 22.63936 22.65544 22.65878 22.67529 22.74617 31.45189 31.49478 41.51604 41.54847 41.57266 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214888 -0.213234 -0.239076 -0.203733 -0.371356 0.141029 -0.416552 -0.547668 0.210087 0.114722 -0.724133 -0.284540 0.175452 0.397142 -0.593083 -0.786791 -0.794594 0.248405 0.222541 0.258879 0.227065 0.232031 0.232995 0.220770 0.229743 0.362558 0.261506 0.252909 0.253071 0.217213 0.225955 0.230896 0.223694 0.225094 0.225887 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 O O O N N C C C C C C C C C C C C -0.214888 -0.213234 -0.239076 -0.203733 -0.008797 0.141029 0.054394 -0.061724 0.210087 0.114722 -0.038337 -0.054797 0.175452 0.397142 0.174403 -0.112727 -0.119918 0.00000 9.15022624e-01 3.17827321e-01 3.31285759e-02 1.74385331e+02 1.61685909e+00 1.65949308e+02 1.38255510e+01 3.24297798e+00 1.21100987e+02 -83.3100 -30.4735 -13.1321 -11.2842 -0.0004 -0.0004 0.0005 9.6346 29.2334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.2747 -21.7646 28.3424 47.7461 72.7858 84.0788 102.1149 110.6789 146.3279 154.8752 162.1169 186.0406 196.8580 211.6503 265.8409 291.9241 297.4065 329.9631 337.4279 368.2316 380.5110 391.0747 431.6129 436.6255 461.8498 495.4170 534.7193 578.0132 659.7945 662.4671 690.3304 709.8262 714.4609 759.8474 770.0853 782.9366 831.2711 851.7553 901.7475 931.7092 947.2374 970.6375 974.3159 988.3276 1023.0310 1046.5457 1081.0190 1086.4286 1114.5818 1128.2873 1135.2635 1147.1973 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