Gaussian 09 GINC-KIMIK2065 CBGUSER 000231308 EM64L-G09RevD.01 3-Jan-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 166.11249999999995 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1902.inp" -scrdir="/scratch/" chk=000231308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 4 8 8 5 8 19 5 6 7 14 15 9 10 16 17 18 11 20 12 21 13 22 13 23 24 1.481 1.3918 1.202 1.4828 1.4109 1.0141 1.5628 1.5138 1.518 1.1109 1.1092 1.4035 1.4001 1.099 1.1016 1.0949 1.3966 1.0881 1.3984 1.0943 1.3997 1.0888 1.3976 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 8 1 1 1 5 5 6 3 3 3 4 4 14 4 4 9 4 4 4 16 16 17 1 1 2 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 8 19 19 5 6 7 6 7 7 4 14 15 14 15 15 9 10 10 16 17 18 17 18 18 2 3 3 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 111.6366 110.9621 118.9563 120.9282 104.0675 107.4368 105.2903 112.6083 113.7755 112.7737 103.7582 109.3491 112.4568 111.6812 112.0658 107.5515 119.4861 120.6086 119.9015 111.4641 110.431 112.3951 106.2705 108.5063 107.507 121.8616 108.864 129.1943 119.9085 120.3638 119.7271 119.9728 119.6449 120.3821 120.1588 119.9114 119.9297 120.141 119.7422 120.1167 119.9163 119.9939 120.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 8 8 8 19 19 19 5 5 19 19 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 7 2 3 4 14 15 4 14 15 1 2 1 2 3 14 15 3 14 15 3 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -1.1107 -120.7215 118.8479 178.7398 -4.2363 -8.5492 -127.831 112.7635 -155.7953 84.9229 -34.4825 8.2368 -175.025 154.7416 -28.5202 5.6354 123.3084 -115.9391 121.6743 -120.6527 0.0998 -108.4103 9.2627 130.0152 175.3134 -5.3994 61.311 -119.4017 -69.1148 110.1724 -60.1147 57.7721 177.8186 53.2006 171.0874 -68.866 -176.9668 -59.08 60.9666 179.6418 -0.0695 0.3494 -179.3619 -179.6606 0.1998 -0.3762 179.4841 -0.0984 -179.9882 179.6148 -0.275 0.1521 -179.9358 -179.7072 0.2048 -0.1261 179.9882 179.7637 -0.122 0.0994 179.9849 -179.8124 0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4795 LenP2D= 16858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.41D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00419 0.00519 0.00593 0.01264 0.01495 0.02059 0.02095 0.02100 0.02104 0.02110 0.02112 0.02116 0.02120 0.03606 0.04577 0.05088 0.05705 0.05797 0.05955 0.06175 0.07699 0.09364 0.09732 0.13752 0.15213 0.15970 0.15991 0.16000 0.16000 0.16001 0.16006 0.16031 0.16326 0.19277 0.21997 0.22002 0.23317 0.23903 0.25155 0.25636 0.27309 0.29740 0.31500 0.32276 0.32446 0.32724 0.33525 0.33925 0.34139 0.34313 0.34891 0.34946 0.34962 0.35138 0.35287 0.41651 0.41867 0.42506 0.44295 0.45434 0.45702 0.45911 0.46015 0.50770 0.94271 RFO step: Lambda=-2.62728867D-07. 1 2 0.00113062 0.00000068 0.00000260 0.00000254 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 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 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 2.84627 2.69488 2.34953 2.76992 2.62545 1.92259 2.97537 2.88632 2.91407 2.08721 2.09158 2.68172 2.67417 2.08775 2.08326 2.08738 2.66826 2.07455 2.67174 2.06615 2.67301 2.07065 2.67040 2.07065 2.07045 1.91201 1.98705 2.17249 2.10411 1.80302 1.90055 1.86284 1.97326 1.95362 1.95964 1.77176 1.95499 1.95709 1.93598 1.93912 1.90282 2.08465 2.11723 2.08123 1.92632 1.91456 1.93305 1.89660 1.90041 1.89217 2.15586 1.87583 2.25149 2.10306 2.09903 2.08109 2.09752 2.07615 2.10950 2.09589 2.09096 2.09633 2.10215 2.08698 2.09406 2.08651 2.09737 2.09930 -0.30292 -2.40466 1.75933 -3.01371 0.12641 -0.30557 -2.37186 1.76534 3.04707 0.98078 -1.16520 0.12695 -3.01622 3.06663 -0.07655 0.34811 2.42802 -1.73564 2.39951 -1.80377 0.31576 -1.64971 0.43019 2.54972 3.02865 -0.12624 1.03532 -2.11956 -1.19550 1.93280 -1.09553 0.99374 3.08174 0.86521 2.95448 -1.24070 3.10640 -1.08752 1.00049 3.13291 -0.00949 0.00433 -3.13807 -3.13018 0.01706 -0.00186 -3.13780 -0.00446 3.13859 3.13794 -0.00220 -0.00049 -3.14120 3.13534 -0.00537 0.00206 -3.14018 -3.14099 -0.00005 0.00040 -3.14054 3.14111 0.00016 -0.00013 -0.00015 0.00015 -0.00003 0.00007 0.00003 0.00016 -0.00005 0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 0.00025 -0.00015 0.00005 0.00011 0.00045 -0.00011 0.00021 -0.00001 -0.00006 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00040 -0.00009 0.00004 0.00002 0.00031 -0.00033 0.00003 -0.00031 0.00026 -0.00015 -0.00033 0.00023 0.00025 0.00005 -0.00011 0.00006 -0.00006 -0.00003 -0.00002 0.00007 -0.00006 0.00011 0.00011 -0.00003 -0.00009 -0.00004 0.00008 -0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00062 -0.00095 -0.00102 -0.00047 -0.00005 -0.00118 -0.00073 -0.00115 0.00070 0.00115 0.00072 0.00087 0.00132 -0.00087 -0.00043 0.00101 0.00100 0.00125 0.00116 0.00115 0.00140 0.00118 0.00117 0.00142 0.00036 0.00034 0.00027 0.00024 0.00043 0.00040 0.00057 0.00060 0.00069 0.00031 0.00034 0.00044 0.00049 0.00051 0.00061 -0.00011 -0.00019 -0.00008 -0.00016 0.00012 0.00016 0.00009 0.00013 -0.00001 0.00001 0.00007 0.00009 -0.00002 -0.00002 -0.00005 -0.00006 0.00009 0.00008 0.00007 0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00033 -0.00037 -0.00003 0.00008 0.00014 0.00000 0.00028 -0.00017 0.00006 -0.00014 0.00004 -0.00001 0.00007 0.00001 0.00004 -0.00004 0.00004 -0.00003 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00023 0.00005 0.00009 -0.00015 0.00018 0.00006 0.00002 -0.00039 0.00028 0.00001 0.00000 0.00007 -0.00005 -0.00035 0.00028 -0.00004 0.00007 -0.00003 -0.00009 0.00019 -0.00009 -0.00001 -0.00001 0.00002 0.00007 0.00007 -0.00014 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00010 -0.00013 -0.00059 0.00077 -0.00001 -0.00020 -0.00014 -0.00057 0.00023 0.00029 -0.00014 0.00017 -0.00066 -0.00024 -0.00108 0.00018 0.00016 0.00024 0.00031 0.00029 0.00037 0.00037 0.00034 0.00043 0.00052 0.00071 0.00058 0.00077 0.00087 0.00106 0.00070 0.00074 0.00083 0.00036 0.00041 0.00049 0.00028 0.00033 0.00042 0.00017 0.00016 -0.00002 -0.00003 -0.00018 -0.00032 0.00001 -0.00013 0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00004 0.00012 0.00010 -0.00005 0.00004 0.00000 0.00009 0.00004 -0.00006 0.00006 -0.00004 -0.00041 -0.00046 0.00022 -0.00006 0.00019 0.00010 0.00073 -0.00028 0.00027 -0.00015 -0.00001 0.00000 0.00006 0.00004 0.00003 -0.00002 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00017 -0.00019 0.00007 -0.00031 -0.00024 0.00022 0.00008 0.00033 -0.00072 0.00030 -0.00031 0.00026 -0.00007 -0.00038 -0.00012 0.00054 0.00001 -0.00004 0.00003 -0.00016 0.00016 -0.00012 0.00006 -0.00006 0.00013 0.00019 0.00003 -0.00022 -0.00004 0.00008 -0.00004 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00073 -0.00108 -0.00162 0.00030 -0.00007 -0.00138 -0.00087 -0.00172 0.00093 0.00143 0.00058 0.00104 0.00065 -0.00111 -0.00150 0.00119 0.00115 0.00149 0.00147 0.00143 0.00177 0.00155 0.00151 0.00185 0.00088 0.00104 0.00085 0.00102 0.00131 0.00147 0.00127 0.00134 0.00153 0.00067 0.00075 0.00093 0.00077 0.00084 0.00103 0.00006 -0.00003 -0.00010 -0.00019 -0.00006 -0.00016 0.00010 0.00001 0.00003 0.00001 0.00012 0.00009 -0.00003 -0.00005 0.00007 0.00004 0.00004 0.00012 0.00006 0.00015 -0.00004 -0.00012 -0.00001 -0.00010 2.84585 2.69443 2.34975 2.76986 2.62565 1.92269 2.97610 2.88604 2.91434 2.08706 2.09157 2.68172 2.67424 2.08779 2.08329 2.08737 2.66832 2.07455 2.67178 2.06613 2.67303 2.07066 2.67043 2.07066 2.07046 1.91219 1.98686 2.17256 2.10380 1.80278 1.90077 1.86292 1.97358 1.95290 1.95995 1.77145 1.95526 1.95702 1.93559 1.93900 1.90336 2.08467 2.11719 2.08126 1.92616 1.91472 1.93293 1.89666 1.90034 1.89230 2.15605 1.87587 2.25127 2.10302 2.09911 2.08106 2.09751 2.07611 2.10955 2.09592 2.09094 2.09632 2.10214 2.08698 2.09406 2.08651 2.09736 2.09932 -0.30365 -2.40574 1.75771 -3.01341 0.12634 -0.30695 -2.37274 1.76362 3.04800 0.98221 -1.16462 0.12800 -3.01557 3.06552 -0.07805 0.34930 2.42917 -1.73414 2.40097 -1.80234 0.31753 -1.64817 0.43170 2.55157 3.02953 -0.12520 1.03618 -2.11855 -1.19419 1.93427 -1.09427 0.99508 3.08327 0.86588 2.95523 -1.23977 3.10717 -1.08667 1.00152 3.13297 -0.00952 0.00423 -3.13826 -3.13025 0.01691 -0.00176 -3.13779 -0.00442 3.13859 3.13806 -0.00211 -0.00052 -3.14125 3.13540 -0.00533 0.00209 -3.14006 -3.14093 0.00011 0.00037 -3.14067 3.14109 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000032 0.003769 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.562525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 4 8 8 5 8 19 5 6 7 14 15 9 10 16 17 18 11 20 12 21 13 22 13 23 24 1.5062 1.4261 1.2433 1.4658 1.3893 1.0174 1.5745 1.5274 1.5421 1.1045 1.1068 1.4191 1.4151 1.1048 1.1024 1.1046 1.412 1.0978 1.4138 1.0934 1.4145 1.0957 1.4131 1.0957 1.0956 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 8 1 1 1 5 5 6 3 3 3 4 4 14 4 4 9 4 4 4 16 16 17 1 1 2 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 8 19 19 5 6 7 6 7 7 4 14 15 14 15 15 9 10 10 16 17 18 17 18 18 2 3 3 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 109.5502 113.8493 124.4742 120.5568 103.3057 108.8934 106.7327 113.0593 111.934 112.2792 101.5141 112.0129 112.1329 110.9232 111.1032 109.0236 119.4418 121.3082 119.2457 110.3698 109.6961 110.7555 108.6673 108.8854 108.4136 123.5217 107.4773 129.001 120.4965 120.2656 119.2379 120.1793 118.9545 120.8654 120.0855 119.8033 120.1111 120.4441 119.575 119.9809 119.5484 120.1704 120.2812 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 8 8 8 19 19 19 5 5 19 19 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 7 2 3 4 14 15 4 14 15 1 2 1 2 3 14 15 3 14 15 3 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 -17.3562 -137.777 100.8023 -172.6727 7.2428 -17.508 -135.8977 101.1465 174.5844 56.1947 -66.7611 7.2739 -172.8167 175.7048 -4.3858 19.9453 139.1152 -99.4447 137.4815 -103.3486 18.0915 -94.5217 24.6482 146.0883 173.5289 -7.2328 59.3197 -121.442 -68.497 110.7413 -62.7694 56.9369 176.5706 49.5728 169.2792 -71.0871 177.9836 -62.31 57.3236 179.5025 -0.5437 0.2483 -179.7979 -179.3463 0.9777 -0.1065 -179.7825 -0.2553 179.8279 179.7905 -0.1263 -0.0281 -179.9774 179.6416 -0.3077 0.118 -179.9191 -179.9655 -0.0026 0.0231 -179.9398 179.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268897 0.000000 2.279834 2.361962 0.000000 1.480986 3.516273 2.396499 0.000000 2.400191 3.556689 1.482751 1.562830 0.000000 2.414199 4.439134 3.518185 1.513763 2.559852 0.000000 2.383940 4.404410 3.414012 1.517952 2.580586 2.524796 0.000000 1.391790 1.201957 1.410933 2.377061 2.384567 3.414678 3.373288 0.000000 3.734087 5.713463 4.394852 2.520441 3.122788 1.403467 3.166769 4.620245 0.000000 2.681323 4.446004 4.209041 2.531785 3.637972 1.400074 3.534684 3.700285 2.426732 0.000000 4.831869 6.746461 5.611657 3.806032 4.423575 2.423817 4.446660 5.741268 1.396606 2.797799 0.000000 4.076889 5.716826 5.469030 3.815086 4.801667 2.423193 4.716813 5.033793 2.798344 1.398371 2.421459 0.000000 4.970527 6.749560 6.066863 4.313297 5.122093 2.799598 5.089737 5.914298 2.423585 2.423071 1.399674 1.397566 0.000000 3.194068 4.300943 2.127009 2.226963 1.110904 3.319397 2.616876 3.174490 3.605000 4.548793 4.958635 5.681718 5.852263 0.000000 3.144157 4.209650 2.164593 2.230541 1.109231 2.587978 3.396867 3.105805 2.809961 3.629592 3.938477 4.559294 4.686979 1.791007 0.000000 2.640043 4.223276 3.298265 2.175480 2.800411 3.482153 1.098959 3.303391 4.176154 4.434693 5.500083 5.700133 6.148450 2.592834 3.806831 0.000000 2.606083 4.701905 4.208906 2.164538 3.527358 2.779488 1.101624 3.830158 3.527508 3.438281 4.608427 4.542299 5.035520 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13238 0.85926 0.94899 0.91460 1.09017 1.13624 1.20337 0.26855 0.32862 0.38618 1.13244 0.85925 0.97558 0.81482 1.12180 1.10707 1.18881 0.31501 0.27241 0.40215 1.15919 0.83119 0.82780 0.71007 1.06638 1.00298 1.03225 0.29472 0.20180 0.25718 1.17446 0.81377 0.74674 0.53541 0.86290 0.75566 0.90339 -0.00726 -0.01236 0.01455 1.17433 0.81420 0.73114 0.67788 0.82229 0.90163 0.91011 0.09557 0.15720 0.17794 1.17435 0.81387 0.75597 0.39542 0.89157 0.93046 0.78737 -0.16092 -0.18439 0.19783 1.17421 0.81423 0.72838 0.69076 0.93848 0.91589 0.87860 0.22643 0.21414 0.15562 1.17447 0.81435 0.79870 0.14087 0.82469 0.86408 0.81257 0.12362 0.09979 0.16722 1.17433 0.81402 0.75005 0.53023 0.91872 0.93441 0.78547 0.04912 0.20883 0.24227 1.17436 0.81400 0.75158 0.55927 0.93491 0.92830 0.76508 0.08512 0.14286 0.22757 1.17438 0.81411 0.75524 0.51448 0.92298 0.93055 0.76827 0.08109 0.04352 0.23617 1.17439 0.81410 0.75594 0.51523 0.91487 0.94298 0.76211 -0.01821 0.13735 0.22462 1.17439 0.81414 0.75589 0.52236 0.93476 0.91684 0.76892 0.14191 -0.01712 0.22951 0.51325 0.24919 0.51280 0.24056 0.51080 0.24960 0.50805 0.23810 0.51320 0.26528 0.49342 0.18539 0.52100 0.24313 0.51026 0.20089 0.51935 0.24958 0.51858 0.24637 0.51893 0.24658 3.0057 -4.1926 1.7295 5.4408 -82.6192 -74.1369 -73.2817 11.3360 -2.7795 -0.9837 -5.9400 2.5424 3.3976 11.3360 -2.7795 -0.9837 66.3709 0.1518 7.3259 24.5930 -26.1731 19.0277 -22.2148 -3.0096 -0.2414 0.4076 -2241.0818 -624.9352 -323.6480 107.5177 14.0435 34.9065 -26.3728 -40.5084 -22.9517 -505.6122 -408.6905 -170.9174 -20.8195 4.1681 4.1845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353267 0.000000 2.270239 2.377028 0.000000 1.506180 3.585311 2.355609 0.000000 2.416442 3.597694 1.465780 1.574496 0.000000 2.468055 4.702794 3.618173 1.527375 2.587622 0.000000 2.446207 4.311136 3.225171 1.542060 2.582802 2.548865 0.000000 1.426071 1.243316 1.389330 2.395785 2.392813 3.593153 3.259258 0.000000 3.796863 5.957974 4.476019 2.545107 3.142261 1.419107 3.188138 4.778140 0.000000 2.763869 4.878802 4.414679 2.565487 3.698507 1.415111 3.581530 4.004411 2.445124 0.000000 4.920373 7.099059 5.764759 3.849339 4.465726 2.457907 4.483239 5.978282 1.411981 2.827090 0.000000 4.174882 6.222212 5.717691 3.861347 4.872685 2.452139 4.768965 5.380594 2.819210 1.413823 2.443192 0.000000 5.076014 7.216222 6.295523 4.368407 5.190414 2.841237 5.142346 6.234098 2.448854 2.453660 1.414495 1.413116 0.000000 3.295625 4.399243 2.140576 2.222846 1.104504 3.209238 2.627682 3.239285 3.394800 4.499209 4.752951 5.594608 5.705182 0.000000 3.015316 4.152730 2.143831 2.226876 1.106815 2.625597 3.472967 3.024114 2.960395 3.614441 4.090869 4.586114 4.788167 1.800534 0.000000 2.712355 3.995518 2.982975 2.187353 2.750981 3.503491 1.104789 3.080772 4.175031 4.503245 5.521040 5.771898 6.204165 2.638666 3.811326 0.000000 2.652143 4.606499 4.031442 2.176962 3.528173 2.815118 1.102413 3.716862 3.578074 3.489846 4.678933 4.609322 5.114711 3.711035 4.343212 1.793189 0.000000 3.424214 5.314613 3.888983 2.192112 2.929294 2.793049 1.104597 4.197197 2.904592 4.006054 4.156483 4.986179 5.054070 2.632230 3.681199 1.797411 1.790180 0.000000 3.232033 2.691453 1.017388 3.348220 2.207218 4.565459 4.123388 2.098220 5.317645 5.359649 6.588847 6.623623 7.161956 2.612760 2.668524 3.729806 4.972477 4.707281 0.000000 4.200192 6.221226 4.418505 2.749851 2.975095 2.188476 3.103743 4.987620 1.097804 3.443939 2.170966 3.916954 3.438257 2.862844 2.889682 3.954495 3.725561 2.526752 5.161260 0.000000 2.336100 4.207811 4.282848 2.760235 3.929600 2.167034 3.772740 3.550736 3.431509 1.093358 3.920386 2.186413 3.448464 4.847998 3.979344 4.530701 3.558859 4.448623 5.214256 4.342433 0.000000 5.907790 8.059663 6.542551 4.719713 5.159788 3.448132 5.213147 6.901660 2.175383 3.922817 1.095740 3.438259 2.180955 5.267235 4.734678 6.219561 5.470358 4.691418 7.303526 2.492809 5.016090 0.000000 4.780316 6.648046 6.469861 4.738143 5.778910 3.441494 5.647192 5.964124 3.914941 2.174576 3.437600 1.095740 2.178314 6.576436 5.483727 6.613412 5.365129 5.959319 7.360489 5.012693 2.515603 4.346246 0.000000 6.136993 8.242079 7.360676 5.464025 6.249835 3.936870 6.200997 7.292498 3.442246 3.446782 2.181502 2.181446 1.095633 6.741308 5.781127 7.274494 6.124421 6.058456 8.206452 4.341873 4.356033 2.514841 2.513137 0.000000 1.7757272 0.4957926 0.4452448 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4771 LenP2D= 16755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.841321373009 -591.807825192781 0.033496180228 -592.022279637665 -0.214454444884 -592.004630630071 0.017649007594 -592.081939970144 -0.077309340073 -592.109892028194 -0.027952058050 -592.110365048320 -0.000473020126 -592.110480866695 -0.000115818375 -592.110486387856 -0.000005521161 -592.110512504443 -0.000026116587 -592.110512214318 0.000000290125 -592.110512976624 -0.000000762306 -592.110513157516 -0.000000180892 -592.110513201543 -0.000000044027 -592.110513202585 -0.000000001042 -592.110513202626 -0.000000000041 -592.110513202616 0.000000000009 -592.110513202624 -0.000000000008 -592.110513203 18 5.898018069055e+02 -2.944894433832e+03 9.810903930354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18252212e+00 -1.64948506e+00 6.80421030e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005036563 0.001379070 -0.008890024 -0.043605829 0.050573344 0.005938452 0.020919092 0.002616570 -0.007735392 -0.002293059 0.003159794 0.000459448 -0.010197756 -0.012881109 0.008152535 -0.005075346 -0.003500017 -0.001592194 -0.000702264 -0.004266223 -0.012114675 0.019460102 -0.044342221 0.008843260 -0.001042621 -0.004329047 -0.000126392 -0.006717544 0.010234815 -0.003150519 0.007154201 -0.007265096 0.002624963 0.002675385 0.008603251 -0.000501613 0.010716383 0.003028230 0.002075026 0.003184789 0.002324621 -0.001348984 -0.000864719 0.002655908 -0.002020409 -0.004169863 -0.001557613 0.002539125 0.002251519 0.002004429 0.000613942 0.003524159 -0.005298268 0.001744312 -0.007978854 0.002428467 0.001635447 -0.001407183 -0.006103763 0.000574862 0.000161220 -0.001425491 0.000347578 0.003304429 -0.003289613 0.001191156 0.001152219 0.004049368 -0.000189488 0.004514976 0.001200596 0.000929585 0.050573344 0.011100739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.120050228058 -592.120084563774 -0.000034335715 -592.120079275227 0.000005288546 -592.120085591759 -0.000006316532 -592.120085727400 -0.000000135641 -592.120085743266 -0.000000015866 -592.120085745548 -0.000000002281 -592.120085745588 -0.000000000040 -592.120085745586 0.000000000002 -592.120085745597 -0.000000000012 -592.120085746 10 5.892361379001e+02 -2.923509578519e+03 9.707657763282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.797355 -18.745064 -14.039133 -10.044671 -9.991668 -9.960963 -9.926515 -9.917503 -9.915899 -9.913424 -9.912668 -9.908995 -9.902591 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13245 0.85921 0.95237 0.92474 1.03411 1.12326 1.24258 0.23806 0.34220 0.42976 1.13253 0.85918 0.97866 0.83559 1.10012 1.11901 1.16323 0.30368 0.32487 0.40917 1.15910 0.83130 0.82131 0.68930 0.99289 1.02585 1.10988 0.18604 0.22766 0.36499 1.17452 0.81377 0.74490 0.56182 0.85823 0.74156 0.89343 0.00287 0.00771 0.02225 1.17433 0.81422 0.73329 0.65754 0.78784 0.92542 0.92116 0.06760 0.17104 0.16703 1.17439 0.81392 0.75401 0.42419 0.88353 0.92367 0.78267 -0.16421 -0.19380 0.20432 1.17424 0.81425 0.72782 0.69436 0.93228 0.90752 0.87522 0.21159 0.21097 0.15606 1.17454 0.81432 0.79700 0.14958 0.82011 0.84661 0.79813 0.11288 0.11789 0.15664 1.17437 0.81405 0.74955 0.54700 0.91350 0.92545 0.77941 0.03856 0.19390 0.24939 1.17439 0.81402 0.75213 0.56973 0.93027 0.92413 0.75768 0.08466 0.15504 0.23255 1.17442 0.81413 0.75485 0.52690 0.91732 0.92430 0.76231 0.07063 0.05283 0.24185 1.17442 0.81413 0.75583 0.52499 0.90982 0.93586 0.75610 -0.01689 0.12721 0.23282 1.17442 0.81417 0.75569 0.53468 0.93264 0.90791 0.76156 0.13872 -0.01560 0.23491 0.51412 0.25312 0.51320 0.23711 0.50897 0.25737 0.50730 0.23813 0.50972 0.27144 0.48854 0.17854 0.51682 0.25982 0.51087 0.20283 0.51603 0.25673 0.51557 0.25389 0.51563 0.25323 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.278742 -0.226045 -0.408316 0.178946 -0.419462 0.397340 -0.704311 0.212296 -0.385185 -0.394603 -0.239545 -0.214288 -0.239090 0.232753 0.249698 0.233654 0.254565 0.218843 0.332914 0.223361 0.286294 0.227237 0.230543 0.231144 0.00000 1.14326383e+00 -1.82524398e+00 6.22315781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9059 -4.6393 1.5818 5.6982 -81.8286 -72.9357 -75.3841 13.7721 -3.5380 -1.7519 -5.1125 3.7805 1.3320 13.7721 -3.5380 -1.7519 72.8440 2.3147 2.6932 21.5783 -37.8475 23.6514 -19.1908 -2.3183 2.5290 2.1378 -2467.9161 -583.8925 -309.6423 160.4656 -16.7107 23.5289 -12.7443 -22.4952 -8.0163 -524.2336 -453.4931 -160.2280 -26.9176 -4.6371 4.1861 0 -592.1200857 2.786E-9 7.644E-5 -3.8010119,2.810699,0.9903129,10.2392439,-2.6303951,-1.3024619 C01 [X(C10H11N1O2)] 1.1432638 -1.825244 0.6223158 @ -0.000092791 -0.000188630 0.000143295 -0.000134871 0.000066540 0.000026106 0.000039334 -0.000074903 -0.000001793 0.000155438 0.000313874 -0.000104448 -0.000121642 -0.000195154 0.000163663 -0.000051519 -0.000032095 -0.000023919 -0.000017804 -0.000056775 -0.000027622 0.000276604 0.000035285 -0.000114953 -0.000029525 -0.000014205 -0.000022276 -0.000021365 0.000037159 0.000010365 0.000017460 0.000005380 -0.000008111 0.000004311 0.000011692 0.000001760 0.000012281 0.000006080 0.000002531 0.000017363 0.000038785 -0.000043400 -0.000006115 0.000038223 -0.000012095 -0.000019573 0.000002447 0.000002031 -0.000002739 0.000008618 -0.000013334 -0.000014984 -0.000000410 0.000007630 -0.000023981 -0.000005793 0.000030822 0.000008138 -0.000003472 -0.000004991 -0.000004685 -0.000005658 0.000005995 0.000007748 -0.000001338 -0.000011803 -0.000003009 0.000009845 0.000004863 0.000005925 0.000004505 -0.000010317 166.11249999999995 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231308 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11114.inp" -scrdir="/scratch/" chk=000231308-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000322 0.000078 0.021636 0.007006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.217807e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.3875639384 152 356 152 47 47 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 24 24 24 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 0 166.11249999999995 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353267 0.000000 2.270239 2.377028 0.000000 1.506180 3.585312 2.355609 0.000000 2.416443 3.597694 1.465781 1.574497 0.000000 2.468055 4.702794 3.618173 1.527375 2.587622 0.000000 2.446206 4.311136 3.225171 1.542060 2.582803 2.548865 0.000000 1.426071 1.243316 1.389330 2.395785 2.392814 3.593153 3.259258 0.000000 3.796862 5.957974 4.476019 2.545107 3.142260 1.419106 3.188137 4.778140 0.000000 2.763869 4.878802 4.414679 2.565487 3.698507 1.415111 3.581530 4.004411 2.445124 0.000000 4.920373 7.099059 5.764759 3.849338 4.465726 2.457907 4.483238 5.978282 1.411981 2.827091 0.000000 4.174881 6.222212 5.717691 3.861347 4.872685 2.452139 4.768964 5.380594 2.819210 1.413823 2.443192 0.000000 5.076013 7.216223 6.295523 4.368407 5.190414 2.841237 5.142346 6.234098 2.448854 2.453660 1.414496 1.413115 0.000000 3.295625 4.399244 2.140576 2.222847 1.104504 3.209238 2.627683 3.239286 3.394799 4.499209 4.752951 5.594608 5.705182 0.000000 3.015316 4.152730 2.143831 2.226876 1.106814 2.625597 3.472967 3.024114 2.960395 3.614441 4.090870 4.586115 4.788168 1.800533 0.000000 2.712355 3.995518 2.982974 2.187354 2.750981 3.503491 1.104790 3.080772 4.175031 4.503246 5.521040 5.771898 6.204166 2.638666 3.811326 0.000000 2.652142 4.606499 4.031441 2.176962 3.528174 2.815118 1.102413 3.716861 3.578074 3.489846 4.678933 4.609322 5.114711 3.711036 4.343213 1.793189 0.000000 3.424214 5.314613 3.888983 2.192112 2.929295 2.793049 1.104596 4.197197 2.904592 4.006054 4.156482 4.986179 5.054070 2.632230 3.681199 1.797411 1.790180 0.000000 3.232033 2.691453 1.017388 3.348221 2.207218 4.565459 4.123388 2.098220 5.317645 5.359650 6.588847 6.623623 7.161957 2.612760 2.668523 3.729806 4.972477 4.707281 0.000000 4.200192 6.221226 4.418505 2.749851 2.975095 2.188477 3.103743 4.987621 1.097804 3.443940 2.170965 3.916954 3.438257 2.862844 2.889682 3.954495 3.725562 2.526753 5.161260 0.000000 2.336100 4.207811 4.282849 2.760235 3.929600 2.167034 3.772740 3.550736 3.431509 1.093358 3.920386 2.186413 3.448464 4.847998 3.979344 4.530702 3.558859 4.448622 5.214256 4.342434 0.000000 5.907790 8.059663 6.542552 4.719712 5.159788 3.448132 5.213147 6.901660 2.175384 3.922818 1.095740 3.438258 2.180956 5.267236 4.734678 6.219562 5.470359 4.691418 7.303527 2.492809 5.016090 0.000000 4.780316 6.648046 6.469862 4.738143 5.778911 3.441494 5.647192 5.964124 3.914940 2.174575 3.437600 1.095740 2.178313 6.576436 5.483727 6.613412 5.365129 5.959318 7.360489 5.012693 2.515603 4.346245 0.000000 6.136992 8.242079 7.360676 5.464025 6.249835 3.936869 6.200997 7.292497 3.442246 3.446782 2.181502 2.181446 1.095633 6.741307 5.781127 7.274494 6.124421 6.058455 8.206452 4.341872 4.356033 2.514840 2.513136 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,13,11,12,9,10,5,6,8,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:24OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s1s2s3;s6;s6;s9;s10;s11s12;s5;s5;s7;s7;s7;s3;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7757272 0.4957927 0.4452448 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= 5050 NPrTT= 25957 LenC2= 4771 LenP2D= 16755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.856417926407 -591.775134597783 0.081283328624 -592.018079666884 -0.242945069101 -592.024802647413 -0.006722980529 -592.072613951939 -0.047811304526 -592.119506646766 -0.046892694827 -592.119899152160 -0.000392505394 -592.120057154177 -0.000158002017 -592.120080805554 -0.000023651377 -592.120084873395 -0.000004067841 -592.120079740899 0.000005132497 -592.120079771955 -0.000000031057 -592.120079943700 -0.000000171745 -592.120080010825 -0.000000067125 -592.120080029995 -0.000000019170 -592.120080030638 -0.000000000643 -592.120080030707 -0.000000000069 -592.120080030712 -0.000000000005 -592.120080031 18 5.892361600006e+02 -2.923509589346e+03 9.707657853767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 2.24D+02 6.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 5.41D+01 1.08D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 2.65D-01 5.87D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 1.89D-04 1.64D-03. 46 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.39D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 2.48D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 6.39D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.867 3.451 117.191 4.417 6.887 72.833 254.469 17.591 242.659 13.653 25.912 114.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974S Wed Jan 3 14:16:45 2018 -18.79735 -18.74506 -14.03913 -10.04467 -9.99167 -9.96096 -9.92651 -9.91750 -9.91590 -9.91342 -9.91267 -9.90899 -9.90259 -1.00998 -0.93577 -0.85630 -0.78932 -0.73827 -0.68231 -0.67418 -0.64605 -0.58566 -0.56860 -0.55008 -0.53213 -0.48658 -0.46167 -0.44891 -0.43834 -0.41225 -0.40266 -0.39812 -0.38510 -0.38055 -0.37011 -0.36243 -0.35193 -0.34311 -0.32704 -0.31824 -0.30802 -0.29872 -0.24678 -0.23391 -0.23125 -0.22904 -0.22589 -0.04893 -0.04421 -0.00602 0.02522 0.06706 0.07350 0.08191 0.09319 0.10131 0.10425 0.11928 0.12430 0.13231 0.13554 0.14320 0.15233 0.16373 0.16844 0.17575 0.19031 0.20897 0.21628 0.23011 0.23460 0.25163 0.26149 0.27017 0.27529 0.28171 0.29658 0.30274 0.31222 0.31828 0.33596 0.33767 0.34388 0.35854 0.36558 0.37081 0.37834 0.38158 0.39719 0.40830 0.41572 0.42362 0.43373 0.44515 0.45581 0.47789 0.48904 0.49793 0.52037 0.54194 0.56763 0.59133 0.60287 0.60749 0.62184 0.63337 0.65877 0.70324 0.72736 0.73699 0.76419 0.79492 0.82044 0.83766 0.84251 0.89373 0.90068 0.90409 0.91678 0.94108 0.97059 1.00861 1.02112 1.03705 1.07258 1.08008 1.11683 1.12003 1.13524 1.16688 1.17672 1.22076 1.26189 1.27737 1.32740 1.41314 1.48863 1.63978 1.76689 22.29771 22.38609 22.50401 22.54785 22.56156 22.60532 22.63555 22.66591 22.67634 22.77109 31.44185 41.52588 41.54652 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.278745 -0.226044 -0.408320 0.178976 -0.419470 0.397332 -0.704323 0.212298 -0.385181 -0.394595 -0.239543 -0.214289 -0.239093 0.232752 0.249696 0.233655 0.254566 0.218843 0.332913 0.223357 0.286292 0.227235 0.230542 0.231146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.278745 -0.226044 -0.075407 0.178976 0.062979 0.397332 0.002741 0.212298 -0.161825 -0.108303 -0.012309 0.016253 -0.007947 0.00000 -1.13759148e+00 -1.82318643e+00 -6.38564071e-01 1.49866762e+02 3.45105868e+00 1.17191256e+02 4.41735302e+00 6.88701198e+00 7.28330522e+01 -10.3655 -2.1564 -0.0008 -0.0005 0.0002 9.5773 28.8819 57.9288 114.8352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8950 57.8991 114.8194 151.5312 185.1734 240.0027 287.8424 293.7688 313.3007 369.9076 401.2863 446.9851 503.6444 529.5100 551.6116 614.8842 641.2687 686.5389 687.6411 708.3964 761.1333 771.0304 847.0737 857.5083 895.7361 909.8959 927.6037 933.9532 981.2993 989.5761 1002.5223 1025.6336 1055.5994 1069.7387 1089.7319 1116.5998 1139.5688 1173.2885 1189.6221 1201.8473 1206.9226 1277.1530 1315.6867 1319.3401 1380.0386 1383.4725 1394.0579 1434.5048 1457.9819 1467.2235 1485.1137 1498.2840 1591.8384 1615.2162 1735.4876 2984.4993 2990.3147 3049.1255 3087.3387 3107.6238 3111.5954 3129.7601 3142.8325 3160.5355 3177.2371 3615.8422 3.8346 5.7318 4.1039 4.1223 4.3346 1.0442 3.7128 2.9727 3.9067 4.3339 2.8532 4.0422 1.1420 4.5411 3.1647 6.4166 5.9360 7.3207 9.7109 1.7459 5.8960 1.8937 3.9993 1.2559 3.8395 2.9339 1.4822 1.5152 1.3675 6.2547 1.3174 2.3674 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