Gaussian 09 GINC-KIMIK2019 CBGUSER 000208128 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.11059999999992 0 1 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3000.inp" -scrdir="/scratch/" chk=000208128.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 000208128 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 12 13 13 13 15 15 15 9 11 14 8 9 12 9 11 13 8 14 20 14 15 24 10 11 16 17 18 19 21 22 23 25 26 27 1.2176 1.2112 1.212 1.4167 1.4497 1.4842 1.4015 1.4592 1.4883 1.4202 1.4439 1.0224 1.4087 1.4822 1.0155 1.3641 1.4409 1.1025 1.1155 1.1016 1.102 1.1079 1.1028 1.1031 1.1096 1.1036 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 11 8 8 14 14 14 15 4 4 6 1 1 4 8 8 11 2 2 5 4 4 4 17 17 18 5 5 5 21 21 22 3 3 6 7 7 7 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 12 11 13 13 14 20 20 15 24 24 6 10 10 4 5 5 11 16 16 5 10 10 17 18 19 18 19 19 21 22 23 22 23 23 6 7 7 25 26 27 26 27 27 121.362 122.4937 116.1441 124.4031 116.3332 119.2636 123.6915 117.6442 118.2304 117.2083 121.0555 114.9198 116.4337 119.5798 123.9702 118.8832 124.7304 116.3864 124.1131 121.3818 114.5012 117.3642 128.4829 114.1527 109.481 111.336 111.301 106.7532 106.7551 110.9956 109.3802 110.5895 110.6798 108.7181 108.8959 108.5324 123.3615 123.7906 112.7501 110.5565 108.8777 112.5382 107.749 107.6405 109.3603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 20 20 8 8 20 20 15 15 24 24 14 14 14 24 24 24 4 4 6 6 8 8 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 6 10 6 10 1 5 1 5 17 18 19 17 18 19 1 4 1 4 2 10 2 10 21 22 23 21 22 23 4 10 4 10 3 7 3 7 3 6 3 6 25 26 27 25 26 27 11 16 11 16 2 5 2 5 178.0867 -0.5015 -2.1088 179.303 -179.9643 0.0685 0.2194 -179.7477 -178.4889 63.7085 -60.7052 1.3251 -116.4775 119.1088 -179.632 0.3329 0.289 -179.746 179.8535 -0.2889 -0.0654 179.7922 -174.4627 65.8313 -54.481 5.4626 -114.2434 125.4444 173.9277 -7.5528 1.636 -179.8446 -3.8547 179.6231 168.3948 -8.1273 11.1073 -172.3879 160.7204 -22.7748 -28.2649 -146.4497 92.1356 -179.7218 62.0934 -59.3213 0.5603 -178.6828 -177.9153 2.8417 179.6622 -0.1763 -1.048 179.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5910 LenP2D= 19791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.77D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00269 0.00563 0.00632 0.00770 0.00930 0.00985 0.01040 0.01244 0.01259 0.01330 0.01502 0.01824 0.01930 0.02063 0.04328 0.04579 0.05411 0.07045 0.07114 0.07343 0.07541 0.07601 0.07677 0.15603 0.15712 0.15808 0.15948 0.16001 0.16001 0.16011 0.16018 0.16021 0.16054 0.16229 0.16490 0.22060 0.22937 0.23439 0.24318 0.24882 0.25005 0.25008 0.25129 0.26561 0.27708 0.30705 0.32148 0.32719 0.32860 0.33272 0.33317 0.33363 0.33405 0.33423 0.33426 0.33509 0.33810 0.34280 0.34842 0.36308 0.37680 0.37951 0.39914 0.41600 0.43400 0.43913 0.44760 0.46176 0.49062 0.50545 0.60033 0.79894 0.97384 0.99164 RFO step: Lambda=-1.23897667D-07. 1 2 3 0.00146759 0.00000166 0.00000000 0.00000156 0.00000028 0.00000028 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 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 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 2.39368 2.39403 2.38298 2.66560 2.70316 2.78852 2.63390 2.74087 2.79604 2.65751 2.69038 1.92814 2.63062 2.77417 1.92863 2.61182 2.73478 2.05498 2.08025 2.09137 2.09144 2.07833 2.08320 2.08351 2.08109 2.08900 2.08889 2.12118 2.13713 2.02487 2.18017 2.03403 2.06898 2.20891 2.03195 2.04233 2.11119 2.11038 2.06161 1.99428 2.11002 2.17889 2.11113 2.14361 2.02844 2.11640 2.09964 2.06714 2.09009 2.18293 2.01016 1.85804 1.94731 1.94734 1.88840 1.88822 1.93115 1.86422 1.92274 1.92362 1.93179 1.92995 1.89180 2.16601 2.15318 1.96399 1.87686 1.94258 1.94217 1.89786 1.89817 1.90506 -3.14084 0.00047 -0.00019 3.14112 3.14101 -0.00076 0.00031 -3.14147 3.14142 1.08478 -1.08532 -0.00107 -2.05771 2.05538 -3.14122 0.00056 0.00014 -3.14127 3.14135 -0.00006 0.00000 -3.14141 3.12965 1.03060 -1.05620 -0.01216 -2.11121 2.08518 3.14111 -0.00019 0.00079 -3.14051 -0.00023 3.14103 3.14008 -0.00185 -0.00051 3.14142 3.13761 -0.00364 0.00589 -2.07108 2.08301 -3.13232 1.07389 -1.05521 0.00007 -3.14109 3.14136 0.00019 3.14152 -0.00027 -0.00050 3.14090 -0.00011 -0.00005 -0.00003 0.00007 -0.00001 -0.00001 0.00010 0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00008 -0.00005 0.00012 -0.00002 0.00004 0.00013 -0.00012 0.00002 0.00003 0.00005 0.00000 -0.00006 0.00003 -0.00001 -0.00006 0.00008 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00010 0.00006 -0.00009 -0.00004 0.00013 0.00006 0.00008 -0.00014 -0.00003 -0.00006 0.00009 0.00010 -0.00006 -0.00004 0.00007 -0.00002 -0.00004 0.00009 -0.00005 -0.00003 -0.00003 0.00002 -0.00008 -0.00011 0.00010 0.00009 -0.00003 0.00004 -0.00007 -0.00010 0.00012 0.00004 -0.00007 0.00007 0.00000 0.00005 -0.00008 0.00007 0.00017 -0.00020 -0.00001 -0.00045 -0.00037 -0.00044 -0.00035 0.00021 0.00021 0.00019 0.00019 0.00055 0.00070 0.00062 0.00057 0.00072 0.00064 0.00000 0.00001 0.00003 0.00003 0.00016 -0.00007 0.00014 -0.00009 0.00129 0.00141 0.00138 0.00132 0.00143 0.00140 0.00014 0.00005 -0.00005 -0.00014 -0.00304 -0.00244 -0.00286 -0.00225 -0.00095 -0.00155 -0.00038 -0.00098 -0.00245 -0.00265 -0.00263 -0.00301 -0.00320 -0.00318 0.00030 0.00066 0.00040 0.00075 -0.00033 -0.00009 -0.00068 -0.00044 -0.00008 -0.00003 -0.00003 0.00008 -0.00007 -0.00004 0.00015 0.00006 -0.00002 -0.00010 0.00000 -0.00001 0.00003 -0.00005 0.00006 -0.00005 0.00015 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00005 0.00008 -0.00013 0.00009 -0.00004 -0.00005 0.00000 -0.00006 0.00006 0.00003 -0.00006 0.00003 -0.00012 0.00003 0.00009 -0.00001 0.00009 -0.00009 0.00001 0.00017 -0.00017 0.00015 -0.00006 -0.00009 0.00007 0.00009 0.00001 -0.00011 -0.00001 -0.00005 0.00004 0.00010 0.00004 -0.00014 -0.00002 -0.00002 0.00004 0.00007 -0.00011 -0.00018 0.00010 -0.00009 -0.00006 0.00019 0.00004 -0.00029 -0.00009 -0.00039 -0.00020 -0.00006 0.00009 0.00004 0.00019 0.00026 0.00029 0.00029 0.00016 0.00019 0.00019 0.00014 -0.00001 0.00014 -0.00001 0.00005 -0.00007 0.00006 -0.00006 0.00072 0.00081 0.00074 0.00071 0.00080 0.00073 -0.00035 -0.00055 -0.00083 -0.00104 0.00120 0.00114 0.00169 0.00163 0.00009 0.00015 0.00184 0.00190 0.00202 0.00215 0.00210 0.00033 0.00045 0.00040 0.00000 -0.00038 0.00022 -0.00016 -0.00006 0.00007 0.00032 0.00045 -0.00018 -0.00011 -0.00007 0.00020 -0.00009 0.00001 0.00028 -0.00006 0.00000 -0.00007 0.00005 -0.00001 -0.00003 -0.00002 0.00004 -0.00011 0.00022 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00007 0.00004 -0.00011 0.00013 -0.00014 0.00001 -0.00009 -0.00010 0.00019 0.00008 0.00003 -0.00011 -0.00015 -0.00003 0.00017 0.00009 0.00003 -0.00012 0.00007 0.00014 -0.00021 0.00023 -0.00011 -0.00012 0.00004 0.00011 -0.00007 -0.00022 0.00009 0.00004 0.00001 0.00014 -0.00002 -0.00024 0.00010 0.00002 -0.00002 0.00014 -0.00012 -0.00012 0.00002 -0.00002 0.00011 -0.00001 0.00003 -0.00074 -0.00046 -0.00083 -0.00054 0.00015 0.00030 0.00023 0.00038 0.00081 0.00099 0.00091 0.00073 0.00091 0.00083 0.00015 0.00000 0.00017 0.00002 0.00021 -0.00014 0.00019 -0.00016 0.00201 0.00222 0.00212 0.00203 0.00223 0.00214 -0.00021 -0.00051 -0.00088 -0.00118 -0.00185 -0.00130 -0.00117 -0.00062 -0.00085 -0.00139 0.00146 0.00092 -0.00043 -0.00050 -0.00053 -0.00268 -0.00275 -0.00278 0.00031 0.00028 0.00062 0.00059 -0.00039 -0.00002 -0.00036 0.00001 2.39351 2.39391 2.38290 2.66580 2.70307 2.78852 2.63418 2.74081 2.79604 2.65743 2.69043 1.92813 2.63059 2.77414 1.92867 2.61171 2.73500 2.05496 2.08024 2.09142 2.09141 2.07833 2.08322 2.08347 2.08109 2.08901 2.08891 2.12125 2.13718 2.02476 2.18030 2.03389 2.06899 2.20882 2.03185 2.04252 2.11127 2.11041 2.06150 1.99413 2.10999 2.17906 2.11122 2.14364 2.02832 2.11647 2.09978 2.06693 2.09032 2.18282 2.01004 1.85808 1.94741 1.94727 1.88818 1.88831 1.93119 1.86423 1.92288 1.92359 1.93155 1.93005 1.89181 2.16599 2.15332 1.96388 1.87674 1.94260 1.94215 1.89797 1.89816 1.90509 -3.14158 0.00001 -0.00102 3.14058 3.14117 -0.00046 0.00054 -3.14109 -3.14095 1.08577 -1.08441 -0.00034 -2.05680 2.05620 -3.14107 0.00056 0.00030 -3.14125 3.14156 -0.00020 0.00019 -3.14157 3.13167 1.03282 -1.05407 -0.01013 -2.10898 2.08731 3.14090 -0.00070 -0.00009 3.14150 -0.00207 3.13972 3.13891 -0.00248 -0.00136 3.14003 3.13908 -0.00272 0.00546 -2.07158 2.08248 -3.13500 1.07114 -1.05799 0.00038 -3.14081 -3.14121 0.00079 3.14113 -0.00029 -0.00086 3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000023 0.005738 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.489027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 12 13 13 13 15 15 15 9 11 14 8 9 12 9 11 13 8 14 20 14 15 24 10 11 16 17 18 19 21 22 23 25 26 27 1.2667 1.2669 1.261 1.4106 1.4304 1.4756 1.3938 1.4504 1.4796 1.4063 1.4237 1.0203 1.3921 1.468 1.0206 1.3821 1.4472 1.0874 1.1008 1.1067 1.1067 1.0998 1.1024 1.1025 1.1013 1.1054 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 9 11 8 8 14 14 14 15 4 4 6 1 1 4 8 8 11 2 2 5 4 4 4 17 17 18 5 5 5 21 21 22 3 3 6 7 7 7 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 12 12 11 13 13 14 20 20 15 24 24 6 10 10 4 5 5 11 16 16 5 10 10 17 18 19 18 19 19 21 22 23 22 23 23 6 7 7 25 26 27 26 27 27 121.5348 122.4487 116.0165 124.9147 116.5413 118.544 126.5611 116.4221 117.0168 120.9622 120.916 118.1215 114.2639 120.895 124.8411 120.959 122.8199 116.2211 121.2608 120.3005 118.4387 119.7535 125.0729 115.1736 106.4577 111.5726 111.5746 108.1974 108.1868 110.6466 106.8122 110.1647 110.2153 110.6835 110.5782 108.392 124.1033 123.3682 112.5285 107.5361 111.3017 111.2784 108.7393 108.7569 109.1519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 20 20 8 8 20 20 15 15 24 24 14 14 14 24 24 24 4 4 6 6 8 8 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 6 10 6 10 1 5 1 5 17 18 19 17 18 19 1 4 1 4 2 10 2 10 21 22 23 21 22 23 4 10 4 10 3 7 3 7 3 6 3 6 25 26 27 25 26 27 11 16 11 16 2 5 2 -179.957 0.0271 -0.0112 179.9729 179.9668 -0.0436 0.0177 -179.9927 -180.0097 62.1532 -62.1843 -0.0611 -117.8982 117.7643 -179.9786 0.032 0.0079 -179.9815 179.9861 -0.0034 -0.0002 -179.9897 179.316 59.0493 -60.5155 -0.6966 -120.9633 119.4719 179.9722 -0.0112 0.0454 180.0621 -0.0131 179.9675 179.9133 -0.1062 -0.0292 179.9901 179.772 -0.2087 0.3377 -118.6642 119.3475 -179.4689 61.5292 -60.4591 0.0041 -179.9712 -180.0136 0.0111 179.9956 -0.0156 -0.0287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.11059999999992 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606132 0.000000 6.468628 4.727521 0.000000 2.299908 4.079528 4.298237 0.000000 2.321908 2.284924 5.205228 2.423159 0.000000 4.711160 4.845765 2.340656 2.411553 4.227802 0.000000 7.066043 6.661367 2.313496 4.772347 6.506932 2.375377 0.000000 3.589066 3.615931 2.904153 1.416726 2.810253 1.420235 3.723316 0.000000 1.217641 3.586817 5.326181 1.449703 1.401485 3.762432 6.136890 2.499312 0.000000 4.061082 2.390626 2.790795 2.403269 2.434356 2.458194 4.372693 1.364068 2.845054 0.000000 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3.437218 2.742653 4.151149 2.146950 3.956032 1.087448 2.185352 4.674521 4.693166 2.765353 4.983000 0.000000 2.154760 5.962912 6.146826 2.075974 3.815948 3.853473 5.835033 3.393878 2.425837 4.504534 4.739623 1.100822 4.730061 5.268880 7.303006 5.482670 0.000000 3.484470 6.108937 5.107896 2.145496 4.382588 2.805209 4.467448 2.880610 3.201527 4.177216 4.860268 1.106707 5.587488 4.094886 5.906339 4.948691 1.788164 0.000000 3.483247 6.108515 5.107876 2.145546 4.381944 2.805819 4.468344 2.880861 3.200719 4.177156 4.859904 1.106740 5.586624 4.095247 5.906984 4.948565 1.788072 1.820285 0.000000 4.691802 5.705617 3.247258 2.468207 4.667965 1.020330 2.449696 2.072611 3.898385 3.349152 4.538265 2.288145 6.111927 2.094680 3.917698 3.744104 3.385934 2.160501 2.160762 0.000000 3.826135 2.240262 6.763333 4.481236 2.083293 6.108340 8.289346 4.708751 3.338763 3.937813 2.500604 5.775998 1.099806 6.961716 9.415640 4.631664 5.718446 6.416495 6.419321 6.695868 0.000000 2.723682 3.559108 7.285343 4.073902 2.128142 6.113645 8.411549 4.754260 2.731448 4.441831 3.250683 5.076094 1.102381 7.206009 9.680333 5.355151 4.757452 5.619644 5.899159 6.472509 1.811427 0.000000 2.743806 3.544096 7.279052 4.081949 2.128902 6.115170 8.411339 4.755283 2.742726 4.436309 3.242218 5.088593 1.102545 7.203862 9.677895 5.346413 4.774480 5.913449 5.628400 6.477241 1.810412 1.788245 0.000000 6.863408 7.268712 3.245319 4.617675 6.670365 2.500819 1.020588 3.905011 6.040647 4.869017 6.254314 4.358212 8.143764 2.106971 2.146877 4.814175 5.419895 3.997195 4.000089 2.172059 8.608877 8.542913 8.546328 0.000000 8.590932 7.203340 2.349247 6.252677 7.577400 3.924864 2.083778 5.005651 7.483890 5.205382 6.612158 6.615863 9.000091 2.520129 1.101267 4.521873 7.714288 6.396682 6.398672 4.373073 9.109228 9.552256 9.548185 3.000943 0.000000 8.989320 8.354613 3.599173 6.670743 8.358349 4.353873 2.134525 5.640848 8.016976 6.166677 7.600090 6.689469 9.819654 3.217366 1.105449 5.691525 7.769247 6.477864 6.219518 4.441936 10.076562 10.382559 10.223834 2.551995 1.793604 0.000000 8.991736 8.360901 3.605671 6.672922 8.362715 4.356031 2.134192 5.644153 8.020020 6.171770 7.605463 6.689775 9.824337 3.221051 1.105391 5.697730 7.769392 6.219262 6.477469 4.442405 10.079761 10.231805 10.385669 2.545673 1.793754 1.801579 0.000000 1.1724494 0.3306598 0.2592208 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5904 LenP2D= 19775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.81D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -755.396129482211 -755.352135129368 0.043994352843 -755.527283550053 -0.175148420684 -754.552224477621 0.975059072432 -755.777095607290 -1.224871129669 -755.804844164968 -0.027748557678 -755.831749851588 -0.026905686620 -755.834855320376 -0.003105468788 -755.835015457107 -0.000160136731 -755.835032489647 -0.000017032541 -755.835035409226 -0.000002919578 -755.835031249607 0.000004159619 -755.835030813909 0.000000435698 -755.835031490248 -0.000000676339 -755.835031523051 -0.000000032803 -755.835031552530 -0.000000029478 -755.835031553788 -0.000000001258 -755.835031553895 -0.000000000107 -755.835031553927 -0.000000000032 -755.835031553903 0.000000000024 -755.835031554 20 7.527851287065e+02 -3.788588595046e+03 1.269132667613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23492795e+00 2.45379572e+00 -2.55046205e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.050473572 0.043579317 0.001366848 -0.015076057 -0.077731238 -0.004690059 -0.000011181 -0.065040724 0.005981461 0.004266329 -0.000424581 0.000044059 -0.003083725 0.009382966 0.001097204 -0.003041957 -0.003585659 0.001762147 0.000823262 -0.016907069 -0.005826418 0.002163223 0.019148812 -0.001196300 0.046774200 -0.039374971 -0.001126387 0.010104992 -0.032689554 -0.001318062 0.004789446 0.073686603 0.004506074 -0.007658929 0.000838732 0.000432896 0.000059299 -0.003565737 0.000747357 -0.000185382 0.072267910 -0.002551991 0.002051577 0.000424775 0.009192514 -0.005164832 0.009849908 0.000195545 0.005400281 -0.010238889 -0.000864504 0.003180911 0.000386523 -0.002136657 0.003075126 -0.000274330 0.001822646 -0.000069871 -0.001812696 -0.000222088 0.005940264 0.004943939 -0.000323297 0.000413831 0.001555753 -0.000220021 0.001556139 0.001825701 -0.000354504 -0.003606166 0.006734719 -0.000107258 -0.003617896 0.006652641 -0.002063467 0.001174922 0.000048376 -0.000909808 0.000215768 0.000318774 -0.003237932 0.077731238 0.019909740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.851138558623 -755.851238339580 -0.000099780957 -755.851297463181 -0.000059123600 -755.851297275523 0.000000187658 -755.851297766700 -0.000000491177 -755.851297812378 -0.000000045679 -755.851297855700 -0.000000043322 -755.851297857258 -0.000000001558 -755.851297857758 -0.000000000500 -755.851297857792 -0.000000000034 -755.851297857818 -0.000000000026 -755.851297858 11 7.524558690079e+02 -3.782963871258e+03 1.266367143941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.754930 -18.748720 -18.730137 -14.078021 -14.073429 -14.053097 -14.053047 -10.057001 -10.043784 -10.021141 -10.003010 -9.960105 -9.944725 -9.918625 -9.901779 -0.991673 -0.984755 -0.941290 -0.924129 -0.879640 -0.861190 -0.849106 -0.736062 -0.688259 -0.667088 -0.647464 -0.607768 -0.586869 -0.564846 -0.553043 -0.523511 -0.491475 -0.464569 -0.458191 -0.435830 -0.428934 -0.414951 -0.410450 -0.398935 -0.390374 -0.390138 -0.379739 -0.364323 -0.359859 -0.358427 -0.350353 -0.340744 -0.333493 -0.324266 -0.256596 -0.241911 -0.238140 -0.235735 -0.227392 -0.202156 -0.199571 -0.067114 -0.032780 -0.006996 -0.002191 0.048347 0.061004 0.067881 0.069074 0.086736 0.093489 0.100843 0.110466 0.126718 0.135911 0.146644 0.148885 0.151106 0.156375 0.160807 0.170446 0.181477 0.188846 0.189641 0.208074 0.216220 0.220134 0.228424 0.235216 0.242883 0.249817 0.272368 0.276260 0.277469 0.284545 0.296740 0.306670 0.313104 0.320246 0.325480 0.333493 0.345552 0.361468 0.366824 0.372588 0.392084 0.393560 0.413853 0.426204 0.431347 0.459171 0.473348 0.481899 0.493673 0.504422 0.513905 0.529345 0.536612 0.572549 0.576725 0.608229 0.623704 0.630266 0.661202 0.702801 0.729353 0.755394 0.765236 0.780484 0.785309 0.805452 0.808887 0.812994 0.835315 0.864968 0.867777 0.880809 0.898885 0.919467 0.927000 0.945445 0.949466 1.000814 1.029763 1.036216 1.051259 1.069898 1.076778 1.080239 1.099647 1.109756 1.123313 1.172100 1.195796 1.233503 1.289174 1.332355 1.366766 1.395372 1.428498 1.472667 1.669676 1.674510 1.727733 22.288558 22.367436 22.409990 22.528781 22.529829 22.531781 22.570547 22.707477 31.428225 31.463742 31.482161 31.510115 41.527188 41.545865 41.574771 29.117468 29.117577 29.117476 22.045546 22.044701 22.044939 22.046734 15.960425 15.958781 15.958351 15.957244 15.956743 15.958226 15.957057 15.952310 2.209031 2.319589 2.514201 2.168791 2.240075 2.187577 2.084765 1.658533 1.589523 1.711099 1.646282 1.627008 1.825196 1.691866 1.499878 1.691070 1.497516 1.600815 1.101302 1.617918 1.181163 1.110628 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0.36051 -0.03930 0.23816 0.03196 -0.04998 -0.08045 -0.03571 0.05623 -0.08988 0.07696 0.03090 0.02082 0.41325 0.02888 -0.11894 0.25583 -1.17863 0.36890 -0.21696 0.85850 0.14855 0.67375 -0.35492 -0.45983 -0.01121 -0.38427 1.09996 -1.61427 -0.37732 0.25654 0.05111 0.20569 -0.30025 -0.38176 -0.03369 0.04504 -0.00982 -0.00579 0.28503 0.02203 -0.13142 0.08633 0.06170 0.00135 -0.04761 -0.00886 -0.03158 0.01013 -0.00447 -0.10586 -0.13196 -0.00750 0.00115 -0.00325 0.01435 -0.02248 0.01189 0.00474 0.00224 -0.00326 -0.00026 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13251 0.85920 0.97097 0.86207 1.16884 1.14353 1.07118 0.34329 0.32373 0.40738 1.13253 0.85917 0.97380 0.86010 1.28235 1.05637 1.03586 0.42596 0.25032 0.38883 1.13251 0.85920 0.97314 0.85749 1.30004 1.01626 1.06931 0.44811 0.21483 0.40095 1.15914 0.83111 0.81783 0.72193 0.95788 0.95365 1.18383 0.10545 0.08571 0.43677 1.15925 0.83098 0.82906 0.71036 0.97524 0.95875 1.14085 0.12753 0.04135 0.43219 1.15907 0.83120 0.81723 0.74353 0.95578 0.98295 1.19920 0.14167 0.16520 0.49954 1.15910 0.83129 0.81766 0.70571 0.94611 0.96265 1.21123 0.11935 0.15845 0.51047 1.17441 0.81420 0.77616 0.19249 0.79594 0.92285 0.82507 -0.08091 -0.08064 0.19510 1.17443 0.81441 0.78930 0.13964 0.84178 0.86838 0.79832 0.09134 0.08540 0.16263 1.17419 0.81416 0.73982 0.55452 0.92007 0.91245 0.85117 0.07207 0.09262 0.25820 1.17454 0.81402 0.79079 0.23625 0.89864 0.83531 0.75721 0.06956 0.04302 0.17752 1.17421 0.81436 0.72930 0.73171 0.98542 0.76973 0.94710 0.24526 0.09776 0.18346 1.17424 0.81435 0.73549 0.70186 0.74301 0.98814 0.96172 0.06989 0.19626 0.21706 1.17448 0.81446 0.79313 0.10543 0.84240 0.86270 0.78685 0.09065 0.04471 0.14932 1.17424 0.81444 0.73206 0.70027 0.79469 0.94402 0.95121 0.08970 0.20151 0.19881 0.49658 0.18090 0.49691 0.19483 0.50973 0.25652 0.50972 0.25648 0.49752 0.18039 0.50261 0.22338 0.50884 0.24506 0.50890 0.24522 0.49828 0.20705 0.50232 0.21242 0.51108 0.25797 0.51109 0.25832 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 O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.282701 -0.265296 -0.271848 -0.253286 -0.205557 -0.495377 -0.422026 0.465334 0.234375 -0.389260 0.203154 -0.678286 -0.602019 0.335871 -0.600949 0.322520 0.308259 0.233745 0.233805 0.322090 0.274006 0.246099 0.245881 0.294665 0.285262 0.230955 0.230585 0.00000 2.35336803e+00 2.74644243e+00 6.62773235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9817 6.9808 0.1685 9.1945 -75.0557 -98.1121 -88.7885 13.4769 0.3543 -0.0032 12.2631 -10.7933 -1.4697 13.4769 0.3543 -0.0032 92.2304 55.4754 -0.9825 41.5750 6.5817 0.8488 -7.8205 0.1550 0.9737 0.8916 -3337.8641 -1207.8707 -104.8589 165.6439 -11.3210 -36.8150 -9.7876 -20.3849 -8.6440 -940.2228 -670.2493 -205.8386 -2.7958 -7.8216 -8.9188 0 -755.8512979 6.318E-9 4.9E-5 9.1172995,-8.0245886,-1.0927109,10.0197541,0.2634322,-0.0024147 C01 [X(C8H12N4O3)] 2.353368 2.7464424 0.0662773 @ 0.000064810 -0.000087477 0.000009227 0.000051319 0.000034811 -0.000010579 -0.000018763 0.000031677 0.000039775 -0.000028635 0.000019843 0.000003586 0.000035208 -0.000085933 0.000003690 -0.000026106 0.000042497 0.000011584 -0.000002874 -0.000025022 -0.000052604 0.000081699 -0.000103081 0.000008892 -0.000073188 0.000237146 -0.000020720 0.000114465 0.000089635 0.000006983 -0.000154221 -0.000117807 0.000022268 -0.000032017 -0.000019025 0.000006985 0.000023995 0.000020916 0.000020284 0.000009089 -0.000081262 -0.000070936 0.000016180 0.000010086 0.000020546 -0.000027253 -0.000009656 0.000000666 0.000012236 -0.000002570 -0.000007261 -0.000004554 0.000012137 -0.000013682 0.000001034 0.000003393 0.000001077 -0.000019775 -0.000005953 -0.000000549 -0.000003730 0.000002342 -0.000000934 -0.000011342 -0.000022723 -0.000007957 0.000002177 0.000001078 -0.000006614 0.000000732 0.000027858 0.000039427 -0.000015064 0.000011433 0.000005975 0.000008040 0.000009762 0.000000815 -0.000003463 0.000005896 -0.000009944 200.11059999999992 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208128 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.11059999999992 0 1 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3750.inp" -scrdir="/scratch/" chk=000208128-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 000208128 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000224 0.000053 0.021167 0.005102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.047356e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.2895421158 174 408 174 56 56 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 27 27 27 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 0 200.11059999999992 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688968 0.000000 6.593841 4.871336 0.000000 2.348376 4.122943 4.351947 0.000000 2.336870 2.352100 5.306728 2.398061 0.000000 4.713678 4.875759 2.372814 2.365950 4.185129 0.000000 7.010454 6.742772 2.336457 4.678319 6.468669 2.341668 0.000000 3.631603 3.645078 2.969650 1.410574 2.784450 1.406291 3.693882 0.000000 1.266682 3.647788 5.399433 1.430450 1.393799 3.707486 6.046949 2.479223 0.000000 4.135061 2.409622 2.887201 2.429412 2.446156 2.471584 4.406732 1.382115 2.868585 0.000000 3.681128 1.266865 4.270131 2.857515 1.450404 3.786999 5.843688 2.465866 2.521996 1.447183 0.000000 2.739832 5.596977 5.111937 1.475619 3.727368 2.780454 4.737840 2.529975 2.464824 3.793488 4.332488 0.000000 2.753714 2.793273 6.694845 3.743774 1.479599 5.663444 7.946687 4.263983 2.444362 3.807737 2.518682 4.908734 0.000000 6.073879 5.354063 1.261018 3.732845 5.226717 1.423688 1.392065 2.527803 4.990253 3.043973 4.489421 4.185071 6.691675 0.000000 8.433159 7.670420 2.848343 6.088681 7.715812 3.725060 1.468026 4.995674 7.421082 5.478611 6.923192 6.205835 9.179359 2.489113 0.000000 5.222497 2.694216 2.179667 3.415975 3.437218 2.742653 4.151149 2.146950 3.956033 1.087449 2.185353 4.674520 4.693166 2.765353 4.982999 0.000000 2.154760 5.962912 6.146826 2.075975 3.815948 3.853473 5.835033 3.393878 2.425837 4.504534 4.739623 1.100822 4.730061 5.268879 7.303005 5.482670 0.000000 3.484470 6.108938 5.107897 2.145496 4.382588 2.805208 4.467448 2.880610 3.201527 4.177216 4.860268 1.106707 5.587488 4.094885 5.906338 4.948691 1.788164 0.000000 3.483247 6.108515 5.107876 2.145546 4.381944 2.805819 4.468345 2.880861 3.200719 4.177156 4.859904 1.106740 5.586624 4.095247 5.906984 4.948565 1.788071 1.820285 0.000000 4.691802 5.705617 3.247259 2.468206 4.667965 1.020329 2.449696 2.072611 3.898385 3.349152 4.538265 2.288144 6.111927 2.094679 3.917698 3.744103 3.385933 2.160501 2.160762 0.000000 3.826136 2.240262 6.763333 4.481237 2.083294 6.108340 8.289346 4.708751 3.338764 3.937813 2.500605 5.775998 1.099806 6.961716 9.415639 4.631664 5.718446 6.416496 6.419322 6.695868 0.000000 2.723682 3.559107 7.285343 4.073902 2.128141 6.113645 8.411549 4.754260 2.731448 4.441830 3.250682 5.076094 1.102381 7.206009 9.680332 5.355151 4.757452 5.619644 5.899159 6.472509 1.811428 0.000000 2.743806 3.544096 7.279052 4.081949 2.128901 6.115170 8.411339 4.755283 2.742726 4.436308 3.242218 5.088593 1.102545 7.203862 9.677895 5.346413 4.774480 5.913449 5.628400 6.477240 1.810413 1.788246 0.000000 6.863408 7.268712 3.245320 4.617675 6.670365 2.500818 1.020588 3.905011 6.040647 4.869017 6.254314 4.358212 8.143764 2.106971 2.146877 4.814174 5.419895 3.997195 4.000089 2.172059 8.608877 8.542912 8.546327 0.000000 8.590933 7.203341 2.349248 6.252677 7.577401 3.924865 2.083778 5.005651 7.483891 5.205383 6.612159 6.615863 9.000092 2.520130 1.101267 4.521873 7.714288 6.396682 6.398673 4.373073 9.109229 9.552257 9.548185 3.000943 0.000000 8.989320 8.354613 3.599173 6.670743 8.358348 4.353873 2.134524 5.640848 8.016977 6.166677 7.600090 6.689469 9.819654 3.217366 1.105448 5.691524 7.769247 6.477863 6.219518 4.441935 10.076562 10.382559 10.223834 2.551995 1.793604 0.000000 8.991736 8.360902 3.605671 6.672922 8.362715 4.356031 2.134192 5.644153 8.020020 6.171770 7.605463 6.689775 9.824337 3.221051 1.105391 5.697730 7.769392 6.219262 6.477469 4.442405 10.079761 10.231805 10.385669 2.545673 1.793754 1.801579 0.000000 C8H12N4O3 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 0 200.11059999999992 AuxInfo=1/0/N:15,12,13,10,8,11,14,9,7,6,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:27O1O1O1NNNNC3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1724493 0.3306598 0.2592208 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= 6555 NPrTT= 33762 LenC2= 5904 LenP2D= 19775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.81D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -755.388362353404 -755.267099717513 0.121262635891 -755.474154643303 -0.207054925790 -751.919067518548 3.555087124755 -755.554021195488 -3.634953676939 -755.790414648105 -0.236393452617 -755.831561618027 -0.041146969922 -755.848117966367 -0.016556348341 -755.850989867735 -0.002871901368 -755.851202675852 -0.000212808117 -755.851216688248 -0.000014012397 -755.851220280673 -0.000003592424 -755.851291169104 -0.000070888431 -755.851289939454 0.000001229649 -755.851291538156 -0.000001598702 -755.851291535307 0.000000002849 -755.851291568176 -0.000000032869 -755.851291571527 -0.000000003351 -755.851291571858 -0.000000000331 -755.851291571898 -0.000000000040 -755.851291571891 0.000000000007 -755.851291572 21 7.524559114381e+02 -3.782963872625e+03 1.266367127499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.35D+02 9.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.66D+02 2.19D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 5.69D-01 1.12D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 2.67D-04 2.18D-03. 61 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 5.70D-08 2.26D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 7.06D-12 4.59D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 8.81D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.31D-15 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.999 12.056 142.310 -0.027 -0.022 66.182 284.873 37.690 335.886 -0.047 -0.038 101.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1251.900S 2017-11-10T13:28:06.000+01:00 -18.75493 -18.74872 -18.73014 -14.07802 -14.07343 -14.05310 -14.05305 -10.05700 -10.04378 -10.02114 -10.00301 -9.96010 -9.94472 -9.91862 -9.90178 -0.99167 -0.98475 -0.94129 -0.92413 -0.87964 -0.86119 -0.84911 -0.73606 -0.68826 -0.66709 -0.64746 -0.60777 -0.58687 -0.56485 -0.55304 -0.52351 -0.49147 -0.46457 -0.45819 -0.43583 -0.42893 -0.41495 -0.41045 -0.39893 -0.39037 -0.39014 -0.37974 -0.36432 -0.35986 -0.35843 -0.35035 -0.34075 -0.33349 -0.32427 -0.25660 -0.24191 -0.23814 -0.23573 -0.22739 -0.20216 -0.19957 -0.06711 -0.03278 -0.00700 -0.00219 0.04835 0.06101 0.06788 0.06907 0.08674 0.09349 0.10085 0.11047 0.12672 0.13591 0.14664 0.14888 0.15111 0.15637 0.16081 0.17045 0.18147 0.18885 0.18964 0.20807 0.21622 0.22013 0.22842 0.23522 0.24288 0.24982 0.27237 0.27626 0.27747 0.28455 0.29674 0.30667 0.31312 0.32026 0.32548 0.33349 0.34555 0.36146 0.36682 0.37259 0.39208 0.39356 0.41385 0.42620 0.43135 0.45917 0.47334 0.48190 0.49368 0.50442 0.51391 0.52934 0.53661 0.57255 0.57672 0.60823 0.62370 0.63026 0.66120 0.70280 0.72935 0.75539 0.76524 0.78049 0.78531 0.80545 0.80889 0.81300 0.83532 0.86497 0.86778 0.88081 0.89889 0.91947 0.92700 0.94545 0.94947 1.00081 1.02976 1.03622 1.05126 1.06990 1.07678 1.08024 1.09965 1.10976 1.12331 1.17209 1.19579 1.23350 1.28917 1.33236 1.36677 1.39537 1.42849 1.47266 1.66968 1.67451 1.72774 22.28856 22.36744 22.40999 22.52878 22.52983 22.53178 22.57055 22.70748 31.42823 31.46374 31.48216 31.51012 41.52719 41.54586 41.57477 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 O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.282683 -0.265299 -0.271851 -0.253265 -0.205503 -0.495377 -0.422035 0.465321 0.234303 -0.389246 0.203129 -0.678275 -0.602029 0.335892 -0.600940 0.322525 0.308256 0.233745 0.233799 0.322086 0.274007 0.246098 0.245881 0.294666 0.285260 0.230954 0.230582 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 O O O N N N N C C C C C C C C -0.282683 -0.265299 -0.271851 -0.253265 -0.205503 -0.173291 -0.127369 0.465321 0.234303 -0.066721 0.203129 0.097526 0.163957 0.335892 0.145856 0.00000 2.39773170e+00 2.70856377e+00 -2.78481551e-03 1.86999069e+02 1.20558514e+01 1.42310393e+02 -2.72570023e-02 -2.21424446e-02 6.61824353e+01 -0.0009 -0.0003 0.0006 0.1742 5.1776 11.8679 35.1653 46.6835 79.5779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1618 46.6649 79.5750 100.2445 101.8486 110.7033 117.8493 141.6943 182.8983 220.9500 257.3347 263.0812 267.2666 309.9431 324.2663 361.2254 369.4070 385.0598 406.3025 472.8119 515.3845 557.4813 613.0742 635.3186 649.9343 684.6552 710.5238 710.7209 727.2594 751.9442 858.7462 885.6269 929.1486 977.7674 1038.4612 1083.7056 1119.8050 1127.5959 1131.4957 1136.3557 1169.2658 1182.5310 1211.7994 1231.6738 1245.1035 1258.9072 1333.1107 1356.6434 1422.4418 1426.9410 1434.5006 1458.2773 1475.4198 1476.6643 1481.7507 1487.6166 1510.9547 1514.6926 1519.6995 1578.0349 1634.8229 1654.7882 1673.8343 2967.9204 2983.3049 3009.6216 3051.2552 3063.9750 3101.4036 3105.9444 3115.7311 3136.6341 3234.0541 3547.4061 3557.9099 3.3785 4.4714 3.1558 1.1481 1.2130 4.5463 3.2850 2.6383 3.6096 3.6065 1.2578 4.7598 5.8599 3.5413 3.0141 5.7515 1.4847 5.1924 5.1514 7.3032 8.0357 1.1724 5.1256 8.0896 6.4457 5.4176 5.3189 11.2197 7.6685 4.8666 1.3696 3.2330 3.9828 2.3325 3.4943 4.1765 1.2885 1.2783 1.3083 1.5641 2.4312 2.7947 2.1367 3.4159 3.4171 2.4149 3.1660 2.8417 1.3217 1.1581 1.2843 1.2930 1.0581 1.0569 1.1251 1.0440 1.0450 1.7382 1.8449 6.7978 8.6081 5.1740 6.2351 1.0360 1.0352 1.0327 1.1037 1.1031 1.1022 1.0953 1.0981 1.1021 1.0932 1.0766 1.0765 0.0025 0.0057 0.0118 0.0068 0.0074 0.0328 0.0269 0.0312 0.0711 0.1037 0.0491 0.1941 0.2466 0.2004 0.1867 0.4422 0.1194 0.4536 0.5010 0.9619 1.2576 0.2147 1.1351 1.9238 1.6042 1.4962 1.5821 3.3391 2.3897 1.6212 0.5951 1.4940 2.0258 1.3139 2.2202 2.8899 0.9519 0.9576 0.9869 1.1900 1.9584 2.3025 1.8486 3.0531 3.1211 2.2550 3.3151 3.0815 1.5756 1.3893 1.5571 1.6200 1.3571 1.3578 1.4554 1.3612 1.4056 2.3496 2.5104 9.9736 13.5550 8.3475 10.2925 5.3769 5.4282 5.5115 6.0542 6.1014 6.2463 6.2253 6.2809 6.3885 6.7368 7.9823 8.0291 7.0785 2.4507 0.7764 2.3532 0.1470 0.8531 7.3150 6.6909 0.1270 3.1671 0.4566 4.8315 0.1244 0.0044 7.8053 17.0638 9.5902 12.3928 23.9110 9.9843 19.5333 212.7523 6.8624 0.0005 5.7439 0.3924 1.4081 14.5537 16.1780 1.6285 52.1075 9.7786 7.1230 50.9198 7.9435 1.3162 0.0635 0.0542 0.1619 50.4542 53.7024 151.3760 241.2511 104.4739 19.8233 47.4251 103.9728 11.6439 95.8864 26.6743 70.5240 229.0193 13.0366 14.4210 106.3873 17.6995 19.9222 721.4106 203.1493 184.4502 146.6758 410.4291 416.5888 57.9962 82.0937 30.6664 25.5935 36.2675 19.3981 2.7415 1.2618 0.9058 24.7933 11.0142 36.5314 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.28 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 0.11 0.01 0.03 0.12 -0.01 -0.03 0.12 0.00 0.00 0.06 0.00 0.00 -0.14 0.03 0.03 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