Gaussian 09 GINC-KIMIK2028 CBGUSER 000239821 EM64L-G09RevD.01 4-Feb-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 208.12929999999994 0 1 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4889.inp" -scrdir="/scratch/" chk=000239821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239821 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 16 16 16 14 14 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 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 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 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 (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 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 15 30 5 15 5 6 10 7 9 17 8 18 19 11 12 20 21 22 15 23 24 13 25 14 26 16 27 16 28 29 1.3763 0.9959 1.2002 1.2051 1.3322 1.5125 1.4845 1.5454 1.5257 1.1233 1.5033 1.1112 1.1101 1.4031 1.4038 1.1036 1.0966 1.0973 1.5116 1.1152 1.126 1.3975 1.0886 1.3972 1.0875 1.3984 1.0892 1.3986 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 2 4 4 4 7 7 9 6 6 6 8 8 18 7 7 11 6 6 6 20 20 21 4 4 4 15 15 23 8 8 13 8 8 14 11 11 16 12 12 16 1 1 3 13 13 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 6 10 10 4 7 9 17 9 17 17 8 18 19 18 19 19 11 12 12 20 21 22 21 22 22 15 23 24 23 24 24 13 25 25 14 26 26 16 27 27 16 28 28 3 10 10 14 29 29 112.9155 118.8317 123.3817 117.6457 119.0485 109.0548 109.8322 107.0096 112.5641 109.0502 109.1723 110.8226 109.9421 110.3143 110.9881 110.152 104.4492 120.3151 120.0816 119.6034 111.1542 112.5663 110.8851 107.0031 107.4522 107.5337 112.0932 110.8784 109.3888 109.4945 109.1605 105.6073 120.0705 120.0615 119.868 120.0659 120.1493 119.7841 120.2421 119.8111 119.9468 120.2369 119.8415 119.9215 120.1912 108.1432 131.6473 119.7811 120.1114 120.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 6 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 6 6 18 18 19 19 7 7 12 12 7 7 11 11 4 4 23 23 24 24 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 28 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 10 2 2 7 9 17 7 9 17 15 23 24 15 23 24 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 13 25 13 25 14 26 14 26 1 3 1 3 1 3 16 27 16 27 16 28 16 28 14 29 14 29 13 29 13 29 1.4012 -179.9794 -176.6254 -1.0476 -57.0842 66.7041 -174.9095 127.0839 -109.1278 9.2586 -101.1211 136.1747 20.1026 74.5057 -48.1985 -164.2706 -165.0121 71.9198 -42.7481 72.8331 -50.235 -164.9029 -48.4806 -171.5486 73.7835 57.5768 -62.4469 177.0387 179.2913 59.2677 -61.2468 -59.4647 -179.4883 59.9972 -98.2598 81.7627 24.2018 -155.7758 139.3816 -40.5959 -179.9589 -0.0414 0.0187 179.9363 179.9929 0.3051 0.0152 -179.6726 160.9926 -20.6044 -75.5224 102.8806 39.6376 -141.9594 -0.065 179.9013 -179.9827 -0.0164 -0.0031 -179.9183 179.6859 -0.2293 0.077 179.9897 -179.8893 0.0235 -0.0429 -179.9556 179.8722 -0.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6958 LenP2D= 23174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.04D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00180 0.00227 0.00301 0.00400 0.00575 0.00704 0.01518 0.02005 0.02041 0.02077 0.02088 0.02107 0.02109 0.02115 0.02116 0.02118 0.03746 0.03873 0.04053 0.04137 0.04969 0.05105 0.05477 0.05670 0.05701 0.06099 0.06611 0.09131 0.09519 0.12916 0.13387 0.14796 0.15629 0.15983 0.15993 0.16000 0.16000 0.16004 0.16012 0.16192 0.17167 0.18255 0.21887 0.21989 0.22003 0.22448 0.23503 0.24340 0.24977 0.25297 0.25636 0.25935 0.28371 0.29937 0.30949 0.30971 0.31514 0.32066 0.32431 0.32523 0.32632 0.32898 0.33264 0.33999 0.34192 0.34412 0.34919 0.34958 0.34992 0.35070 0.35130 0.41607 0.41648 0.42051 0.45212 0.45691 0.45873 0.47192 0.48483 0.49667 0.60698 0.83297 1.01995 RFO step: Lambda=-1.31433610D-08. 1 2 0.00046538 0.00000011 0.00000008 0.00000000 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 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 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 2.64564 1.88147 2.43342 2.35640 2.61440 2.82471 2.77072 2.95496 2.91306 2.09084 2.87405 2.08818 2.09341 2.68037 2.68308 2.08364 2.08485 2.08443 2.87729 2.08822 2.10099 2.67112 2.07293 2.66912 2.07504 2.67182 2.07085 2.67331 2.07104 2.07051 1.91322 2.01732 2.12148 2.14367 2.00962 1.91258 1.93841 1.83862 1.97892 1.89121 1.89814 1.96667 1.88149 1.88323 1.93753 1.92009 1.87140 2.11477 2.10161 2.06670 1.91875 1.92769 1.91605 1.89901 1.90254 1.89944 1.97063 1.95281 1.84945 1.90423 1.90420 1.87923 2.10980 2.08228 2.09109 2.11079 2.08565 2.08666 2.09687 2.09175 2.09455 2.09583 2.09343 2.09391 2.14798 1.90882 2.22638 2.08637 2.09861 2.09818 0.03685 -3.10013 3.11628 0.01410 -1.18256 1.01733 3.06946 1.91906 -2.16423 -0.11210 -2.05505 2.07175 0.02834 1.12884 -1.02754 -3.07095 -2.95984 1.17929 -0.83658 1.14676 -0.99729 -3.01316 -0.96221 -3.10626 1.16105 0.99476 -1.10102 3.08758 -3.12586 1.06154 -1.03304 -1.02080 -3.11658 1.07202 -1.77190 1.35368 0.34047 -2.81714 2.40906 -0.74855 3.12417 -0.02216 -0.00171 3.13514 -3.12344 0.03241 0.00257 -3.12477 -2.90892 0.23755 -0.72593 2.42054 1.32279 -1.81392 -0.00083 3.13693 -3.13765 0.00011 -0.00089 -3.13595 3.12644 -0.00863 0.00254 3.13863 -3.13521 0.00088 -0.00169 -3.13779 3.13337 -0.00272 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00017 0.00027 0.00029 0.00029 0.00031 0.00031 0.00033 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00033 -0.00036 -0.00040 -0.00042 -0.00036 -0.00038 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00003 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00005 -0.00008 -0.00001 -0.00005 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00006 -0.00013 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00008 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0.00006 0.00006 -0.00004 0.00001 -0.00007 -0.00002 -0.00003 0.00002 -0.00009 0.00004 -0.00006 0.00013 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00013 -0.00010 -0.00060 -0.00065 -0.00064 -0.00063 -0.00068 -0.00067 0.00001 -0.00003 -0.00014 0.00004 0.00000 -0.00011 -0.00009 -0.00009 -0.00013 -0.00012 -0.00011 -0.00015 -0.00002 -0.00002 -0.00006 -0.00045 -0.00055 -0.00053 -0.00044 -0.00053 -0.00052 -0.00052 -0.00061 -0.00060 0.00060 0.00055 0.00059 0.00055 0.00060 0.00055 -0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00009 0.00012 0.00013 0.00015 0.00027 0.00029 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.64565 1.88147 2.43337 2.35645 2.61437 2.82469 2.77078 2.95496 2.91305 2.09084 2.87409 2.08817 2.09340 2.68039 2.68308 2.08363 2.08484 2.08446 2.87732 2.08820 2.10100 2.67112 2.07293 2.66914 2.07505 2.67183 2.07085 2.67332 2.07104 2.07052 1.91321 2.01733 2.12150 2.14364 2.00951 1.91261 1.93845 1.83866 1.97884 1.89121 1.89811 1.96668 1.88148 1.88325 1.93753 1.92004 1.87144 2.11479 2.10160 2.06669 1.91882 1.92774 1.91600 1.89903 1.90246 1.89942 1.97059 1.95283 1.84936 1.90426 1.90414 1.87936 2.10981 2.08227 2.09110 2.11080 2.08562 2.08668 2.09687 2.09176 2.09455 2.09582 2.09343 2.09392 2.14800 1.90885 2.22632 2.08638 2.09861 2.09819 0.03688 -3.10008 3.11615 0.01401 -1.18316 1.01668 3.06882 1.91843 -2.16491 -0.11277 -2.05504 2.07172 0.02819 1.12889 -1.02754 -3.07106 -2.95993 1.17921 -0.83671 1.14665 -0.99740 -3.01331 -0.96224 -3.10628 1.16099 0.99431 -1.10157 3.08705 -3.12630 1.06101 -1.03356 -1.02131 -3.11719 1.07142 -1.77130 1.35423 0.34106 -2.81659 2.40965 -0.74800 3.12415 -0.02222 -0.00169 3.13512 -3.12342 0.03244 0.00255 -3.12477 -2.90883 0.23766 -0.72580 2.42069 1.32306 -1.81363 -0.00084 3.13692 -3.13762 0.00013 -0.00087 -3.13594 3.12644 -0.00863 0.00254 3.13863 -3.13521 0.00088 -0.00170 -3.13779 3.13337 -0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.002389 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.062132e-08 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 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 15 30 5 15 5 6 10 7 9 17 8 18 19 11 12 20 21 22 15 23 24 13 25 14 26 16 27 16 28 29 1.4 0.9956 1.2877 1.247 1.3835 1.4948 1.4662 1.5637 1.5415 1.1064 1.5209 1.105 1.1078 1.4184 1.4198 1.1026 1.1033 1.103 1.5226 1.105 1.1118 1.4135 1.0969 1.4124 1.0981 1.4139 1.0958 1.4147 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 6 2 4 4 4 7 7 9 6 6 6 8 8 18 7 7 11 6 6 6 20 20 21 4 4 4 15 15 23 8 8 13 8 8 14 11 11 16 12 12 16 1 1 3 13 13 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 6 10 10 4 7 9 17 9 17 17 8 18 19 18 19 19 11 12 12 20 21 22 21 22 22 15 23 24 23 24 24 13 25 25 14 26 26 16 27 27 16 28 28 3 10 10 14 29 29 109.6195 115.584 121.552 122.8233 115.1425 109.5827 111.0626 105.3449 113.3836 108.3585 108.7552 112.6821 107.8012 107.9009 111.0126 110.013 107.2236 121.1674 120.4131 118.4133 109.9365 110.4483 109.7815 108.8054 109.0074 108.8296 112.9086 111.8876 105.9659 109.1042 109.1025 107.6721 120.8828 119.3059 119.8108 120.9391 119.4989 119.557 120.1419 119.8486 120.0092 120.0822 119.9447 119.972 123.0699 109.3671 127.5624 119.5405 120.2417 120.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 6 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 6 6 18 18 19 19 7 7 12 12 7 7 11 11 4 4 23 23 24 24 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 3 10 2 2 7 9 17 7 9 17 15 23 24 15 23 24 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 11 12 13 25 13 25 14 26 14 26 1 3 1 3 1 3 16 27 16 27 16 28 16 28 14 29 14 29 13 29 13 2.1112 -177.6245 178.5499 0.808 -67.7558 58.2887 175.8671 109.9543 -124.0012 -6.4228 -117.7459 118.7025 1.6236 64.6779 -58.8737 -175.9526 -169.5865 67.5685 -47.9324 65.7047 -57.1404 -172.6413 -55.1306 -177.9757 66.5234 56.9958 -63.084 176.9053 -179.0986 60.8216 -59.1891 -58.4873 -178.5671 61.4222 -101.5222 77.56 19.5076 -161.4102 138.0288 -42.8889 179.002 -1.2697 -0.0981 179.6302 -178.9599 1.8569 0.1473 -179.0359 -166.669 13.6105 -41.5927 138.6867 75.7905 -103.93 -0.0475 179.733 -179.7744 0.0061 -0.0509 -179.6769 179.1318 -0.4942 0.1457 179.8305 -179.6344 0.0504 -0.097 -179.7819 179.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308378 0.000000 2.239392 4.178677 0.000000 3.639670 2.183584 2.936932 0.000000 4.426049 1.200189 3.801871 1.332238 0.000000 4.516280 3.553108 3.246874 1.512460 2.450667 0.000000 5.864291 4.084944 4.785542 2.490369 2.952229 1.545394 0.000000 6.830504 5.571412 5.582346 3.810804 4.420639 2.509966 1.503326 0.000000 4.993861 4.114616 3.137040 2.486155 3.039642 1.525678 2.554480 3.145492 0.000000 2.339880 2.738481 2.481620 1.484489 2.480902 2.564143 3.674339 4.812971 3.523942 0.000000 7.857627 6.388036 6.326822 4.780565 5.199503 3.417394 2.521479 1.403055 3.468694 5.924976 0.000000 7.009696 6.388796 6.009562 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3.575999 3.346336 2.709990 4.513980 4.065936 4.808036 4.803963 2.621440 1.755737 0.000000 4.351745 4.246379 2.266167 2.729939 3.370686 2.181933 3.516844 4.119793 1.103585 3.389137 4.483526 4.923243 5.515177 5.876767 3.024789 6.136743 2.516449 3.766614 4.343269 0.000000 5.568076 3.866726 3.773527 2.786877 2.829380 2.194190 2.834463 3.593739 1.096649 4.037648 3.690488 4.782327 4.919535 5.781374 4.218090 5.841969 3.108258 2.564964 3.769029 1.768713 0.000000 5.815112 5.173747 3.867446 3.448704 4.056425 2.173810 2.824796 2.855160 1.097315 4.418889 2.861128 3.788479 3.792704 4.531089 4.460407 4.535855 2.512706 3.069689 3.878797 1.774365 1.769692 0.000000 2.734108 3.648071 3.089561 2.151130 3.291462 2.774036 3.682946 4.605915 3.979112 1.115196 5.855667 4.622710 6.884106 5.873728 2.157260 6.895083 2.373619 4.465805 3.417829 3.954805 4.660567 4.690029 0.000000 2.456508 2.377909 3.262572 2.140439 2.619435 3.495259 4.394113 5.659974 4.452354 1.126022 6.792484 5.994468 7.997856 7.333683 2.161072 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4.974493 2.479317 4.306728 0.000000 9.969557 9.445477 8.576593 7.554289 8.281807 6.118425 5.396114 3.892791 6.296447 8.316916 3.409986 3.409829 2.160004 2.160142 8.825153 1.087954 5.841592 5.887455 5.870558 7.065653 6.826019 5.443405 7.873534 9.271889 4.306701 4.304819 2.487892 2.487534 0.000000 0.995869 5.076200 2.373532 4.430583 5.191210 5.180599 6.613314 7.501618 5.433078 3.245690 8.446382 7.683163 9.433689 8.758207 1.988339 9.577349 4.862411 7.165520 6.724886 4.632892 6.015751 6.191244 3.637390 3.419250 8.576354 7.191065 10.242336 9.112637 10.474706 0.000000 1.0275595 0.2450549 0.2262983 -10.05867 -9.97059 -9.96032 -9.91558 -9.90741 -9.90629 -9.90602 -9.90546 -9.90510 -9.90405 -9.87856 -1.10257 -1.05599 -0.96772 -0.89934 -0.79129 -0.74063 -0.72949 -0.68785 -0.68308 -0.62327 -0.62140 -0.57754 -0.55284 -0.53198 -0.50318 -0.48671 -0.47415 -0.46561 -0.45286 -0.43663 -0.42971 -0.42432 -0.41562 -0.40756 -0.39231 -0.38029 -0.37727 -0.36914 -0.35870 -0.35623 -0.34525 -0.33088 -0.32542 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-927.0577 -243.8624 2.9079 46.1325 74.7180 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 0 208.12929999999994 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770471 0.000000 2.328114 4.204850 0.000000 3.685280 2.255229 2.889393 0.000000 4.748411 1.287710 3.824153 1.383484 0.000000 4.386653 3.599305 3.291175 1.494771 2.436068 0.000000 5.547777 4.181049 4.807476 2.499262 3.029979 1.563697 0.000000 6.466351 5.677353 5.663860 3.855975 4.482462 2.567565 1.520883 0.000000 5.230067 4.156408 3.479564 2.503372 2.956655 1.541527 2.595154 3.156876 0.000000 2.385817 2.699168 2.487583 1.466200 2.487297 2.600007 3.583856 4.830500 3.695335 0.000000 7.698908 6.450508 6.608115 4.840305 5.204293 3.524472 2.560820 1.418390 3.559284 5.999111 0.000000 6.398311 6.569671 5.924924 4.551973 5.453171 3.301558 2.552504 1.419823 4.063071 5.180543 2.438079 0.000000 8.692382 7.841812 7.616859 6.130642 6.587808 4.734737 3.861726 2.463323 4.667409 7.200982 1.413498 2.819733 0.000000 7.560725 7.939547 7.029838 5.904300 6.785835 4.570115 3.855896 2.464337 5.062198 6.532220 2.821138 1.412439 2.443882 0.000000 1.400012 3.777032 1.246955 2.491192 3.555369 3.204648 4.527812 5.525884 3.906832 1.522595 6.649075 5.702513 7.719098 6.917467 0.000000 8.635186 8.502773 7.806935 6.585298 7.277138 5.167159 4.372245 2.851502 5.320552 7.433942 2.450318 2.449351 1.413867 1.414657 7.840092 0.000000 3.832335 4.335649 2.970968 2.081785 3.322600 1.106424 2.181551 2.762291 2.167315 2.590779 3.893728 2.997153 4.893077 4.212237 2.840157 5.027503 0.000000 6.243656 3.912943 5.349313 2.780576 2.770406 2.173182 1.105019 2.177014 2.794695 4.067125 2.684342 3.450435 4.087646 4.627883 5.127640 4.885690 3.079039 0.000000 5.311974 4.155701 5.051184 2.624919 3.232159 2.176513 1.107783 2.166439 3.521654 3.356759 3.372422 2.751913 4.562750 4.124040 4.498283 4.867192 2.531117 1.781342 0.000000 4.784576 4.262367 2.726205 2.733234 3.255228 2.179724 3.542798 4.136192 1.102614 3.636446 4.593486 4.856303 5.603857 5.820801 3.449878 6.151410 2.490866 3.804591 4.339812 0.000000 5.951092 3.877508 4.186634 2.789437 2.692621 2.186730 2.858676 3.564988 1.103253 4.160060 3.702532 4.715492 4.905701 5.710079 4.578697 5.793616 3.089065 2.609738 3.813482 1.793653 0.000000 5.925771 5.218944 4.206495 3.453548 3.983529 2.178052 2.835433 2.820024 1.103035 4.573676 2.961124 3.634618 3.846789 4.386870 4.690011 4.479864 2.508010 3.135150 3.856663 1.795736 1.794266 0.000000 2.507493 3.461099 3.257429 2.139822 3.220768 2.919772 3.547137 4.673680 4.276356 1.105038 5.978173 4.790160 7.104978 6.135838 2.154238 7.176466 2.685753 4.193657 3.028396 4.378138 4.824499 5.000492 0.000000 2.773595 2.147246 3.096013 2.069448 2.498582 3.473781 4.328094 5.701608 4.450014 1.111798 6.814644 6.155332 8.085139 7.535570 2.159252 8.403783 3.652349 4.600754 4.026926 4.352629 4.704070 5.426289 1.789727 0.000000 8.028877 6.133562 6.767609 4.829382 4.903893 3.669171 2.764133 2.176753 3.459417 6.143332 1.096945 3.432952 2.177824 3.918072 6.867166 3.442499 4.300391 2.447362 3.673380 4.525521 3.270301 3.004461 6.271985 6.838775 0.000000 5.647554 6.359037 5.536706 4.307306 5.368668 3.286601 2.753770 2.181061 4.344627 4.636865 3.435031 1.098066 3.917706 2.175055 5.140108 3.441159 2.746500 3.791383 2.594469 4.999369 5.093850 4.123683 4.073768 5.621220 4.342684 0.000000 9.659049 8.534942 8.438710 6.956706 7.276524 5.582604 4.736813 3.452370 5.302308 8.113995 2.177323 3.915558 1.095845 3.438544 8.624593 2.179381 5.834491 4.777352 5.497319 6.223268 5.389148 4.439078 8.089710 8.960818 2.504244 5.013514 0.000000 7.785199 8.695139 7.479671 6.600475 7.594260 5.334203 4.729027 3.454131 5.912781 7.037072 3.917063 2.177488 3.438258 1.095947 7.317021 2.179778 4.798886 5.585925 4.842278 6.569363 6.651619 5.256172 6.529632 8.065198 5.013990 2.501179 4.346205 0.000000 9.565380 9.592810 8.740223 7.658304 8.361549 6.225720 5.467909 3.947167 6.300516 8.477466 3.444186 3.443118 2.181729 2.182177 8.814573 1.095668 6.032626 5.961815 5.942169 7.081844 6.776286 5.391272 8.199301 9.465877 4.348307 4.346160 2.513775 2.513594 0.000000 0.995632 5.535274 2.417384 4.439620 5.493499 5.012362 6.279219 7.091100 5.656159 3.263282 8.273661 6.962878 9.193782 8.030567 1.971644 9.088615 4.381429 6.997587 6.140864 5.057089 6.430797 6.283963 3.465637 3.645832 8.624052 6.237680 10.140594 8.199118 9.968573 0.000000 0.9202185 0.2523780 0.2226244 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6968 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.345091206199 -761.216294615924 0.128796590276 -761.529753042077 -0.313458426153 -761.485684399565 0.044068642512 -761.653417256818 -0.167732857253 -761.697249734599 -0.043832477780 -761.700589236761 -0.003339502163 -761.701680841424 -0.001091604663 -761.701704651606 -0.000023810182 -761.701705711307 -0.000001059701 -761.701727496017 -0.000021784710 -761.701727718451 -0.000000222434 -761.701727595748 0.000000122704 -761.701727767172 -0.000000171424 -761.701727790728 -0.000000023556 -761.701727791551 -0.000000000823 -761.701727791658 -0.000000000107 -761.701727791658 0.000000000000 -761.701727792 18 7.589915957871e+02 -3.918182945603e+03 1.327879562459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.33534515e-01 1.27590434e+00 8.27769424e-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 8 8 8 7 7 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 0.021391470 0.018459373 -0.007589044 0.108474321 0.003792751 -0.049389062 -0.026780922 -0.041562576 0.047658078 -0.007386684 0.048236236 0.033364416 -0.106753383 -0.036563285 0.026755632 0.008272619 -0.002629653 -0.008869097 0.000626520 -0.003496445 -0.011969128 0.006001472 -0.004102997 -0.007488511 0.001993542 -0.005403301 0.013872566 0.001765205 0.000258802 -0.019926891 -0.000358017 -0.003933050 0.000426127 0.001122023 0.002497518 0.000524761 -0.006821951 -0.008362536 0.003968076 -0.002486624 0.011150693 0.001548462 0.023035530 0.033001321 -0.033225088 -0.009000159 0.002047635 0.004189527 0.003539506 -0.008277267 -0.007232032 0.002028462 0.002237567 0.004879586 0.001949681 0.002182291 0.003966786 -0.001167853 0.001956633 -0.001450474 -0.000034162 -0.002585666 -0.006529894 -0.004848157 0.001357218 0.001133290 0.000875416 -0.006491930 0.002403883 -0.008089690 -0.004221787 0.009677164 0.002060017 -0.004608488 -0.001412448 0.004273394 0.004379282 -0.002927591 -0.003085609 -0.003271057 0.001441293 -0.001707696 0.004598212 0.000443340 -0.004764549 0.001208926 0.002008756 -0.004123721 -0.001854422 -0.000252481 0.108474321 0.021489968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.724782883832 -761.724803674807 -0.000020790975 -761.724803053946 0.000000620861 -761.724803778823 -0.000000724877 -761.724803800900 -0.000000022077 -761.724803811751 -0.000000010851 -761.724803812584 -0.000000000833 -761.724803812667 -0.000000000083 -761.724803812673 -0.000000000006 -761.724803813 9 7.581520413057e+02 -3.892505068583e+03 1.315529344302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.832277 -18.790331 -18.781974 -14.114208 -14.075372 -10.062270 -9.970689 -9.962805 -9.923420 -9.913683 -9.913067 -9.912757 -9.912491 -9.912115 -9.910824 -9.886690 -1.046014 -1.038731 -0.960858 -0.889101 -0.785962 -0.741683 -0.723173 -0.686274 -0.680595 -0.626666 -0.620911 -0.584047 -0.552561 -0.533602 -0.502190 -0.481643 -0.473321 -0.465587 -0.459820 -0.432059 -0.423481 -0.422326 -0.412226 -0.401313 -0.394143 -0.379298 -0.374170 -0.367553 -0.358922 -0.355955 -0.338765 -0.331763 -0.324855 -0.319162 -0.312342 -0.306432 -0.301439 -0.297850 -0.257852 -0.240108 -0.232800 -0.222196 -0.192437 -0.098000 -0.072930 -0.045912 -0.044037 0.017937 0.065770 0.073876 0.083781 0.088333 0.095917 0.105916 0.106985 0.119704 0.125136 0.129130 0.134190 0.142791 0.146324 0.148642 0.156774 0.163649 0.167651 0.175922 0.181988 0.189381 0.197731 0.207458 0.218171 0.228140 0.231566 0.239902 0.255235 0.264399 0.274828 0.277410 0.291292 0.291587 0.304574 0.320863 0.322147 0.330646 0.340079 0.343046 0.351988 0.361388 0.365283 0.376567 0.385265 0.392230 0.400150 0.407097 0.416958 0.421466 0.432602 0.445334 0.445657 0.459016 0.470718 0.487236 0.498104 0.500735 0.520203 0.555644 0.557101 0.565917 0.582924 0.600483 0.605473 0.610880 0.626046 0.630340 0.646602 0.655959 0.667705 0.706360 0.722285 0.731067 0.739284 0.743948 0.767959 0.814254 0.819012 0.851948 0.875249 0.895042 0.907124 0.920980 0.921710 0.942085 0.952040 0.984379 1.019904 1.029216 1.046265 1.065052 1.089987 1.115259 1.120447 1.139331 1.147385 1.168243 1.191403 1.214936 1.247808 1.255455 1.293109 1.345110 1.380540 1.431608 1.493761 1.547648 1.621432 1.696602 22.305675 22.344129 22.503243 22.546416 22.548252 22.575000 22.630982 22.647540 22.672136 22.680315 22.770503 31.314230 31.444753 41.425847 41.481124 41.514675 29.116162 29.116993 29.117308 22.049225 22.045340 15.958125 15.955594 15.959681 15.955770 15.955876 15.955929 15.955709 15.955096 15.956314 15.954934 15.955869 2.424588 2.521922 2.851028 2.182023 1.478157 1.492798 1.813881 1.667550 1.602882 1.485844 1.904935 1.660635 1.438714 1.506869 1.893801 1.432693 1.309561 1.400612 1.401114 2.178058 1.865609 1.247712 1.431173 1.485665 1.345104 1.190647 1.446553 1.460934 2.238065 1.383161 1.298620 1.036484 1.970018 1.242573 1.174723 1.480598 1.426083 2.323798 2.435404 1.874739 1.137640 1.454898 2.514228 2.489695 2.300220 1.384121 1.424628 1.648722 1.381342 1.654483 1.485896 1.506112 1.965575 1.574709 1.429917 1.450855 1.187059 1.330716 1.179554 2.131866 1.638133 1.290354 1.310964 1.420842 1.353299 1.463802 1.447409 1.452263 1.391968 1.824361 1.095972 1.867098 1.624662 1.266652 1.239527 1.222618 1.338507 1.305052 1.499457 1.420765 1.565589 1.499673 2.080522 2.181981 1.752915 1.894784 1.817834 2.072405 1.767249 1.734125 1.876180 2.066226 2.040090 2.253432 1.822936 1.986533 2.215529 2.230982 2.256200 2.479256 2.516098 1.953861 2.020236 1.810064 2.009734 2.384483 2.264908 2.245882 2.297335 2.271876 2.372944 2.315607 2.735431 2.611462 2.126017 1.997808 2.324877 2.658370 2.452103 2.487374 2.408264 2.826771 2.397982 2.659669 2.856214 2.711720 2.964405 2.870141 2.915381 2.836656 2.824773 2.799334 2.798023 2.818221 2.970052 3.062232 2.888167 2.851049 2.744386 2.728533 2.661728 2.720145 2.577634 2.676890 3.042255 2.706158 3.163617 2.883809 2.744684 2.782861 3.756347 3.002837 3.008909 4.804259 4.952510 5.123982 57.409790 57.405165 57.413854 57.404568 57.403648 57.396702 57.393614 57.386356 57.396641 57.387946 57.381842 80.087755 80.061118 105.855214 105.847757 105.842089 7.581520413057D+02 PT2952.900S Sun Feb 4 07:29:34 2018 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 O O O N N 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 -0.411179 -0.243889 -0.200465 -0.061062 0.045268 -0.016544 -0.613589 0.504162 -0.743851 -0.539818 -0.418616 -0.412008 -0.236287 -0.233797 0.237178 -0.244214 0.234237 0.249637 0.219978 0.286051 0.230050 0.236543 0.273365 0.299567 0.246536 0.237091 0.230497 0.228587 0.233816 0.382757 0.00000 -10.06227 -9.97069 -9.96281 -9.92342 -9.91368 -9.91307 -9.91276 -9.91249 -9.91211 -9.91082 -9.88669 -1.04601 -1.03873 -0.96086 -0.88910 -0.78596 -0.74168 -0.72317 -0.68627 -0.68060 -0.62667 -0.62091 -0.58405 -0.55256 -0.53360 -0.50219 -0.48164 -0.47332 -0.46559 -0.45982 -0.43206 -0.42348 -0.42233 -0.41223 -0.40131 -0.39414 -0.37930 -0.37417 -0.36755 -0.35892 -0.35595 -0.33876 -0.33176 -0.32486 -0.31916 -0.31234 -0.30643 -0.30144 -0.29785 -0.25785 -0.24011 -0.23280 -0.22220 -0.19244 -0.09800 -0.07293 -0.04591 -0.04404 0.01794 0.06577 0.07388 0.08378 0.08833 0.09592 0.10592 0.10698 0.11970 0.12514 0.12913 0.13419 0.14279 0.14632 0.14864 0.15677 0.16365 0.16765 0.17592 0.18199 0.18938 0.19773 0.20746 0.21817 0.22814 0.23157 0.23990 0.25524 0.26440 0.27483 0.27741 0.29129 0.29159 0.30457 0.32086 0.32215 0.33065 0.34008 0.34305 0.35199 0.36139 0.36528 0.37657 0.38527 0.39223 0.40015 0.40710 0.41696 0.42147 0.43260 0.44533 0.44566 0.45902 0.47072 0.48724 0.49810 0.50073 0.52020 0.55564 0.55710 0.56592 0.58292 0.60048 0.60547 0.61088 0.62605 0.63034 0.64660 0.65596 0.66771 0.70636 0.72229 0.73107 0.73928 0.74395 0.76796 0.81425 0.81901 0.85195 0.87525 0.89504 0.90712 0.92098 0.92171 0.94208 0.95204 0.98438 1.01990 1.02922 1.04627 1.06505 1.08999 1.11526 1.12045 1.13933 1.14739 1.16824 1.19140 1.21494 1.24781 1.25546 1.29311 1.34511 1.38054 1.43161 1.49376 1.54765 1.62143 1.69660 22.30567 22.34413 22.50324 22.54642 22.54825 22.57500 22.63098 22.64754 22.67214 22.68031 22.77050 31.31423 31.44475 41.42585 41.48112 41.51468 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 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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 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 H 1S|2S|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 1.13237 0.85937 0.95514 0.88749 1.19179 1.11162 1.14048 0.42996 0.34556 0.35515 1.13272 0.85893 0.98714 0.93259 0.96586 1.29932 1.03494 0.24324 0.47086 0.35873 1.13255 0.85913 0.97917 0.85454 1.08869 1.15823 1.12475 0.39096 0.36128 0.27266 1.15941 0.83083 0.84524 0.69367 0.99391 0.94096 1.07538 0.17017 0.06614 0.29821 1.16047 0.82962 0.95846 0.85924 0.95948 0.94281 0.78878 0.08354 0.19043 0.16281 1.17443 0.81406 0.73962 0.56957 0.75628 0.94117 0.86859 -0.00064 0.13556 0.04040 1.17427 0.81410 0.72200 0.70700 0.85736 0.94133 0.87765 0.07263 0.28902 0.13996 1.17441 0.81399 0.75588 0.39361 0.88276 0.91102 0.78239 -0.11041 -0.24816 0.13534 1.17421 0.81431 0.72401 0.71091 0.94184 0.87792 0.90210 0.22014 0.15383 0.18905 1.17419 0.81424 0.73144 0.66158 0.90623 0.87488 0.90472 0.15992 0.13443 0.12266 1.17440 0.81404 0.75281 0.55514 0.89502 0.92613 0.78870 0.07067 0.20145 0.23191 1.17439 0.81405 0.75119 0.55176 0.90304 0.91697 0.79268 0.15068 0.12206 0.21865 1.17442 0.81415 0.75592 0.52242 0.90264 0.92161 0.77827 0.10132 0.05537 0.20378 1.17442 0.81415 0.75575 0.52285 0.89088 0.93136 0.78057 0.01456 0.13171 0.21444 1.17470 0.81404 0.81550 0.20938 0.74248 0.77058 0.90755 0.15204 0.08538 0.10523 1.17442 0.81418 0.75528 0.53458 0.91061 0.90548 0.78610 0.14480 -0.01246 0.22665 0.51721 0.25079 0.51092 0.24161 0.51172 0.27499 0.50718 0.23230 0.50830 0.26066 0.50907 0.25984 0.50393 0.22313 0.48980 0.20852 0.51576 0.24659 0.51645 0.25619 0.51586 0.25658 0.51607 0.25820 0.51567 0.25391 0.47092 0.14243 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 O O O N N 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 -0.408939 -0.284327 -0.221958 -0.073927 0.064349 -0.039037 -0.595299 0.509174 -0.708323 -0.484284 -0.410273 -0.395470 -0.229904 -0.230681 0.223121 -0.239620 0.232000 0.247476 0.213288 0.260524 0.231038 0.231091 0.272939 0.301675 0.237648 0.227366 0.227551 0.225731 0.230416 0.386655 0.00000 -7.61552331e-01 1.46540552e+00 6.43769010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9357 3.7247 1.6363 4.5053 -91.7347 -91.8735 -100.9905 13.6602 4.3893 -0.2575 3.1315 2.9927 -6.1242 13.6602 4.3893 -0.2575 7.3738 15.7908 10.5751 -8.7319 41.0672 59.7162 10.1059 22.6183 25.3240 -2.7210 -4401.0563 -893.4272 -673.2057 186.7956 106.2531 32.4328 -115.2369 119.6015 -138.2076 -890.8306 -943.9187 -251.6470 23.2483 99.6059 83.7813 0 -761.7248038 8.516E-9 1.125E-5 2.3282057,2.2250013,-4.5532069,10.1560543,3.2633156,-0.1914811 C01 [X(C11H14N2O3)] -0.7615523 1.4654055 0.643769 @ 0.000007238 0.000004122 -0.000002882 -0.000033680 0.000014931 0.000019400 -0.000004500 -0.000032886 0.000035135 -0.000002578 -0.000030754 -0.000014085 0.000011783 -0.000012601 -0.000005768 0.000016276 0.000002561 -0.000009710 0.000017925 -0.000011848 -0.000005208 -0.000005765 0.000004872 0.000000016 0.000009171 -0.000001022 -0.000013742 0.000009274 0.000032816 -0.000010668 -0.000004063 0.000000973 0.000005773 -0.000001692 0.000000868 0.000002486 -0.000000415 0.000000724 0.000000282 -0.000001300 0.000008728 0.000002659 0.000010004 0.000023580 -0.000039102 -0.000000276 0.000004990 0.000002948 -0.000005114 -0.000000902 0.000002442 -0.000003582 0.000003610 0.000003220 -0.000004532 0.000002163 0.000003395 -0.000007445 -0.000004113 -0.000000123 -0.000007777 -0.000002120 0.000000238 -0.000006109 0.000004102 0.000007005 -0.000002722 -0.000007277 0.000004719 0.000002045 -0.000016992 0.000004016 -0.000001735 0.000001125 0.000000064 0.000005874 0.000001834 -0.000001276 -0.000002794 0.000004591 0.000002581 0.000003329 0.000004059 0.000001527 -0.000000614 0.000005104 0.000002990 0.000003770 -0.000005239 0.000001669 208.12929999999994 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239821 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5668.inp" -scrdir="/scratch/" chk=000239821-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239821 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 16 16 16 14 14 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 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 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 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 (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| 0.000151 0.000044 0.098963 0.031389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.152775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.0989292238 188 440 188 59 59 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 30 30 30 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 0 208.12929999999994 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770471 0.000000 2.328114 4.204850 0.000000 3.685281 2.255229 2.889392 0.000000 4.748411 1.287709 3.824153 1.383484 0.000000 4.386654 3.599306 3.291175 1.494772 2.436068 0.000000 5.547777 4.181049 4.807475 2.499262 3.029980 1.563697 0.000000 6.466351 5.677353 5.663859 3.855974 4.482463 2.567564 1.520882 0.000000 5.230066 4.156408 3.479564 2.503371 2.956655 1.541527 2.595154 3.156876 0.000000 2.385817 2.699169 2.487582 1.466201 2.487297 2.600007 3.583857 4.830500 3.695334 0.000000 7.698908 6.450508 6.608115 4.840305 5.204293 3.524472 2.560819 1.418390 3.559285 5.999111 0.000000 6.398311 6.569671 5.924923 4.551973 5.453172 3.301558 2.552504 1.419823 4.063071 5.180543 2.438079 0.000000 8.692382 7.841811 7.616858 6.130641 6.587808 4.734737 3.861724 2.463322 4.667409 7.200981 1.413497 2.819732 0.000000 7.560725 7.939546 7.029837 5.904299 6.785835 4.570114 3.855895 2.464336 5.062198 6.532219 2.821138 1.412438 2.443881 0.000000 1.400013 3.777032 1.246955 2.491192 3.555368 3.204648 4.527812 5.525883 3.906831 1.522594 6.649075 5.702513 7.719097 6.917466 0.000000 8.635186 8.502773 7.806935 6.585298 7.277139 5.167158 4.372244 2.851501 5.320552 7.433941 2.450317 2.449350 1.413866 1.414657 7.840092 0.000000 3.832335 4.335649 2.970967 2.081785 3.322601 1.106425 2.181552 2.762291 2.167315 2.590779 3.893729 2.997154 4.893077 4.212236 2.840157 5.027504 0.000000 6.243657 3.912943 5.349313 2.780576 2.770406 2.173182 1.105019 2.177014 2.794695 4.067125 2.684341 3.450435 4.087645 4.627882 5.127639 4.885690 3.079039 0.000000 5.311974 4.155700 5.051183 2.624918 3.232159 2.176513 1.107783 2.166440 3.521653 3.356759 3.372422 2.751914 4.562750 4.124039 4.498282 4.867192 2.531117 1.781342 0.000000 4.784576 4.262367 2.726204 2.733234 3.255228 2.179724 3.542798 4.136193 1.102614 3.636446 4.593486 4.856304 5.603857 5.820800 3.449878 6.151410 2.490866 3.804592 4.339812 0.000000 5.951091 3.877507 4.186633 2.789436 2.692620 2.186730 2.858676 3.564989 1.103253 4.160060 3.702532 4.715493 4.905701 5.710078 4.578697 5.793616 3.089065 2.609738 3.813482 1.793653 0.000000 5.925771 5.218944 4.206495 3.453548 3.983530 2.178052 2.835433 2.820024 1.103036 4.573677 2.961125 3.634619 3.846788 4.386869 4.690012 4.479864 2.508010 3.135150 3.856663 1.795737 1.794267 0.000000 2.507493 3.461099 3.257428 2.139822 3.220768 2.919772 3.547137 4.673680 4.276355 1.105038 5.978173 4.790160 7.104978 6.135837 2.154237 7.176466 2.685753 4.193657 3.028396 4.378138 4.824499 5.000492 0.000000 2.773595 2.147246 3.096013 2.069448 2.498581 3.473781 4.328095 5.701608 4.450014 1.111798 6.814644 6.155332 8.085138 7.535570 2.159252 8.403783 3.652349 4.600755 4.026926 4.352629 4.704069 5.426290 1.789727 0.000000 8.028877 6.133562 6.767609 4.829382 4.903893 3.669171 2.764133 2.176753 3.459418 6.143331 1.096946 3.432953 2.177824 3.918072 6.867166 3.442499 4.300392 2.447362 3.673381 4.525521 3.270301 3.004461 6.271985 6.838775 0.000000 5.647554 6.359037 5.536705 4.307306 5.368668 3.286600 2.753771 2.181061 4.344627 4.636864 3.435031 1.098067 3.917707 2.175056 5.140107 3.441160 2.746500 3.791384 2.594469 4.999369 5.093850 4.123684 4.073768 5.621220 4.342685 0.000000 9.659049 8.534942 8.438709 6.956706 7.276524 5.582603 4.736812 3.452370 5.302308 8.113994 2.177323 3.915557 1.095846 3.438543 8.624593 2.179381 5.834492 4.777352 5.497319 6.223269 5.389148 4.439078 8.089710 8.960818 2.504245 5.013514 0.000000 7.785198 8.695139 7.479670 6.600475 7.594260 5.334202 4.729026 3.454131 5.912781 7.037071 3.917063 2.177487 3.438258 1.095948 7.317020 2.179779 4.798886 5.585924 4.842279 6.569362 6.651619 5.256171 6.529631 8.065198 5.013991 2.501179 4.346205 0.000000 9.565380 9.592810 8.740223 7.658304 8.361550 6.225720 5.467909 3.947167 6.300516 8.477466 3.444186 3.443118 2.181730 2.182178 8.814573 1.095669 6.032627 5.961815 5.942170 7.081844 6.776287 5.391272 8.199302 9.465878 4.348308 4.346161 2.513775 2.513595 0.000000 0.995631 5.535274 2.417383 4.439619 5.493499 5.012362 6.279219 7.091100 5.656158 3.263282 8.273660 6.962877 9.193781 8.030566 1.971644 9.088614 4.381428 6.997587 6.140863 5.057088 6.430797 6.283963 3.465637 3.645832 8.624051 6.237679 10.140594 8.199117 9.968573 0.000000 C11H14N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:9,16,13,14,11,12,7,10,6,8,15,5,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2,15.1,16.1/rA:30OO1O1NN2CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s7;s6;s4;s8;s8;s11;s12;s1s3s10;s13s14;s6;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9202186 0.2523780 0.2226244 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= 7750 NPrTT= 39718 LenC2= 6968 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -761.355805970727 -761.053264943921 0.302541026806 -761.488538610202 -0.435273666281 -761.301134263659 0.187404346543 -761.694675581779 -0.393541318120 -761.706818378173 -0.012142796394 -761.724016402489 -0.017198024316 -761.724667785716 -0.000651383227 -761.724714182807 -0.000046397091 -761.724722265206 -0.000008082399 -761.724764312165 -0.000042046959 -761.724764254282 0.000000057883 -761.724764347345 -0.000000093063 -761.724764463554 -0.000000116208 -761.724764516170 -0.000000052616 -761.724764518825 -0.000000002655 -761.724764519139 -0.000000000314 -761.724764519139 0.000000000000 -761.724764519162 -0.000000000023 -761.724764519 19 7.581523002783e+02 -3.892505556158e+03 1.315529562137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.86D+02 7.28D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.71D+02 3.49D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 5.57D-01 7.69D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.72D-04 1.89D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 5.39D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 3.11D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 5.98D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.869 -11.046 146.143 -19.006 -9.462 101.847 291.638 -42.911 308.206 -56.690 -28.117 192.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1658.800S Sun Feb 4 07:36:45 2018 -18.83228 -18.79034 -18.78197 -14.11419 -14.07536 -10.06228 -9.97069 -9.96280 -9.92342 -9.91368 -9.91305 -9.91276 -9.91249 -9.91211 -9.91082 -9.88669 -1.04601 -1.03873 -0.96086 -0.88910 -0.78595 -0.74168 -0.72317 -0.68627 -0.68060 -0.62667 -0.62091 -0.58405 -0.55256 -0.53360 -0.50219 -0.48164 -0.47331 -0.46558 -0.45981 -0.43206 -0.42348 -0.42232 -0.41222 -0.40131 -0.39414 -0.37930 -0.37417 -0.36755 -0.35892 -0.35596 -0.33877 -0.33177 -0.32485 -0.31916 -0.31234 -0.30643 -0.30144 -0.29785 -0.25785 -0.24011 -0.23280 -0.22220 -0.19244 -0.09800 -0.07293 -0.04591 -0.04404 0.01794 0.06578 0.07389 0.08379 0.08833 0.09592 0.10591 0.10700 0.11972 0.12513 0.12913 0.13419 0.14280 0.14633 0.14867 0.15678 0.16365 0.16765 0.17594 0.18202 0.18938 0.19774 0.20749 0.21816 0.22814 0.23155 0.23989 0.25524 0.26438 0.27487 0.27740 0.29127 0.29160 0.30461 0.32087 0.32217 0.33065 0.34009 0.34306 0.35204 0.36144 0.36531 0.37655 0.38528 0.39224 0.40016 0.40711 0.41695 0.42147 0.43262 0.44535 0.44567 0.45901 0.47072 0.48723 0.49813 0.50073 0.52022 0.55564 0.55709 0.56596 0.58292 0.60050 0.60551 0.61090 0.62605 0.63035 0.64661 0.65599 0.66773 0.70636 0.72228 0.73110 0.73933 0.74396 0.76797 0.81428 0.81903 0.85196 0.87524 0.89505 0.90712 0.92099 0.92170 0.94210 0.95205 0.98439 1.01991 1.02923 1.04627 1.06506 1.08997 1.11526 1.12044 1.13932 1.14738 1.16824 1.19141 1.21493 1.24782 1.25546 1.29312 1.34511 1.38056 1.43161 1.49376 1.54765 1.62147 1.69659 22.30568 22.34413 22.50325 22.54642 22.54825 22.57500 22.63098 22.64754 22.67214 22.68032 22.77051 31.31425 31.44477 41.42585 41.48113 41.51467 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 O O O N N 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 -0.408938 -0.284376 -0.221966 -0.073944 0.064346 -0.039180 -0.595075 0.509140 -0.708379 -0.484119 -0.410292 -0.395403 -0.229856 -0.230690 0.223100 -0.239654 0.232050 0.247394 0.213239 0.260536 0.231041 0.231099 0.272944 0.301653 0.237652 0.227355 0.227521 0.225719 0.230428 0.386654 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 O O O N N C C C C C C C C C C C -0.022284 -0.284376 -0.221966 -0.073944 0.064346 0.192871 -0.134443 0.509140 0.014297 0.090478 -0.172640 -0.168048 -0.002335 -0.004971 0.223100 -0.009226 0.00000 -7.74020808e-01 1.57209730e+00 -2.65696006e-01 1.75869402e+02 -1.10460421e+01 1.46143299e+02 -1.90059710e+01 -9.46213651e+00 1.01846684e+02 -9.2682 -7.7237 -0.0008 -0.0008 -0.0006 3.8106 18.6487 24.9592 40.9503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9737 24.8185 40.9297 50.3442 51.9369 67.4264 112.5356 160.7404 208.8859 230.2675 245.8205 269.8662 295.4669 343.5614 352.0129 402.4706 404.1345 447.9548 489.2134 498.8491 524.0453 561.6459 617.2397 627.6203 635.9458 671.7607 705.9211 753.9895 804.8189 824.3941 854.0104 864.5813 885.1183 904.5598 921.1130 928.0318 976.0951 990.2415 996.0819 1009.4437 1026.1025 1046.5908 1047.2992 1082.3024 1103.0804 1135.4259 1164.4054 1173.0251 1187.6160 1215.5127 1226.5502 1245.8048 1281.9259 1296.2051 1305.1981 1329.0384 1334.2063 1354.2922 1380.4618 1383.7259 1389.1175 1429.4538 1440.3753 1470.8154 1474.8440 1483.1511 1488.5208 1592.5061 1614.1161 1672.5980 2958.8721 2989.9654 3001.7425 3015.4070 3044.6012 3061.8193 3105.7491 3108.5788 3109.9923 3120.0452 3133.0959 3144.9710 3163.5635 3519.2279 4.5816 5.1665 7.2653 3.9464 4.1910 5.8419 5.5895 5.1283 4.8992 1.5464 1.7936 4.4055 3.8106 6.3699 2.4159 2.8203 2.6705 4.4772 3.7092 2.2204 2.9480 5.2414 6.2843 3.8746 1.6591 3.9274 1.7558 1.9460 4.1514 3.2819 1.2568 2.8150 2.3880 1.6620 1.7103 2.5434 1.3884 6.2493 1.3145 1.9104 2.1924 1.9748 1.9714 2.8756 1.5552 2.1763 1.9972 1.0562 1.1150 2.3784 1.5908 1.5489 1.8040 1.5201 1.3778 1.4359 2.2222 2.5107 2.7733 2.1622 1.2203 1.0927 2.1501 1.0546 1.1061 2.1202 1.0917 6.0275 6.1583 8.5145 1.0628 1.0620 1.0349 1.0854 1.0938 1.1002 1.1003 1.0888 1.1003 1.0867 1.0905 1.0957 1.1014 1.0643 0.0009 0.0019 0.0072 0.0059 0.0067 0.0156 0.0417 0.0781 0.1259 0.0483 0.0639 0.1890 0.1960 0.4430 0.1764 0.2692 0.2570 0.5293 0.5230 0.3256 0.4770 0.9741 1.4106 0.8992 0.3953 1.0442 0.5155 0.6518 1.5843 1.3142 0.5401 1.2398 1.1023 0.8013 0.8550 1.2906 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