Gaussian 09 GINC-KIMIK2022 CBGUSER 000214267 EM64L-G09RevD.01 25-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 176.13049999999993 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24183.inp" -scrdir="/scratch/" chk=000214267.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 000214267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 30 4 10 11 12 13 6 7 8 9 12 8 15 9 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 1.4322 0.9781 1.4224 1.4887 1.4886 1.2937 1.4633 1.4171 1.4156 1.4062 1.4061 1.4767 1.3901 1.0873 1.3907 1.0874 1.0905 1.0943 1.1047 1.1024 1.1012 1.1023 1.1049 1.1013 1.1024 1.5386 1.1185 1.1173 1.1068 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 14 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 3 3 5 3 3 3 14 14 26 1 1 1 13 13 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 30 10 11 11 13 6 7 7 9 12 12 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 25 25 14 26 27 26 27 27 13 28 29 28 29 29 110.5952 116.8337 116.8496 111.6826 122.8476 120.4723 120.725 118.5111 118.7039 119.293 122.003 120.4023 120.3771 119.2134 120.4635 120.5105 119.0202 120.9837 119.917 119.0992 120.9321 119.2485 119.8192 109.5968 109.4651 113.6713 106.7907 108.5398 108.5429 109.4998 109.5285 113.7043 106.7849 108.5615 108.5256 119.8701 126.182 113.9479 117.9915 107.7149 106.1861 109.4254 109.6895 105.0408 109.7385 102.5224 109.5312 112.5059 112.2896 109.7971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 15 15 4 4 16 16 3 3 3 26 26 26 27 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 13 28 29 6 7 6 7 19 20 21 19 20 21 22 23 24 22 23 24 5 25 14 26 27 8 15 8 15 9 16 9 16 6 17 6 17 7 18 7 18 3 25 3 25 5 17 5 17 5 18 5 18 1 28 29 1 28 29 1 28 29 64.6128 -175.6332 -59.0874 26.0467 -160.2471 162.1147 -24.1791 -56.0496 -172.8611 65.5909 165.7204 48.9089 -72.6391 173.2103 56.4251 -65.1697 -48.5669 -165.3521 73.0531 -179.3962 0.6143 -14.914 109.5 -138.39 173.2403 -5.7788 -0.6032 -179.6223 -173.2722 5.8445 0.5552 179.6718 -0.344 179.7995 179.7619 -0.0946 0.2949 -179.8689 -179.814 0.0221 -176.6558 3.3349 3.4538 -176.5555 0.5076 -179.6348 179.538 -0.6044 -0.4103 179.7545 -179.54 0.6247 -177.2443 69.3017 -55.1743 59.1941 -54.26 -178.7359 -55.5429 -168.9969 66.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 5946 LenP2D= 19691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.54D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00224 0.00497 0.00537 0.00776 0.01069 0.01166 0.01442 0.01717 0.01840 0.01946 0.02017 0.02043 0.02091 0.02124 0.02132 0.02180 0.02784 0.03843 0.04828 0.04946 0.05702 0.05821 0.06946 0.06975 0.07122 0.07254 0.11816 0.12353 0.13413 0.14469 0.15724 0.15893 0.15982 0.16000 0.16000 0.16001 0.16009 0.16020 0.16129 0.16140 0.16313 0.17100 0.21931 0.22009 0.22177 0.22342 0.23024 0.23880 0.24944 0.24989 0.25044 0.28824 0.29232 0.31597 0.31851 0.32446 0.32977 0.33069 0.33232 0.33312 0.33369 0.33420 0.33438 0.33539 0.33581 0.34058 0.34335 0.34762 0.34789 0.34936 0.35602 0.36703 0.38559 0.40359 0.41362 0.42677 0.43717 0.45575 0.46494 0.47573 0.50053 0.51778 0.68459 RFO step: Lambda=-3.10924934D-07. 1 2 3 0.00180075 0.00000339 0.00000000 0.00000644 0.00000622 0.00000622 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.78137 1.87304 2.64039 2.77485 2.77591 2.47624 2.78678 2.70747 2.71495 2.68497 2.68984 2.78056 2.65493 2.06611 2.64686 2.06685 2.07547 2.06983 2.09605 2.08119 2.09592 2.08125 2.09579 2.09519 2.10140 2.92451 2.09559 2.10202 2.08471 2.10127 1.89965 2.09593 2.09776 2.08943 2.11859 2.11612 2.11379 2.05327 2.05548 2.09852 2.12919 2.10466 2.10111 2.07742 2.11105 2.09671 2.07542 2.12381 2.08186 2.07751 2.11810 2.05719 2.10789 1.95121 1.91031 1.95130 1.88311 1.88304 1.88233 1.90957 1.95298 1.95005 1.88311 1.88235 1.88322 2.13467 2.15424 1.99426 2.08495 1.87570 1.86039 1.88861 1.89919 1.84052 1.93547 1.81944 1.93656 1.94324 1.93305 1.89287 1.02772 3.12071 -1.12833 -0.01072 3.12958 -3.14047 -0.00017 -1.05303 -3.13843 1.06027 2.07677 -0.00863 -2.09311 -3.12657 1.07058 -1.04333 0.02683 -2.05921 2.11007 -3.13482 0.00321 -0.08295 2.07501 -2.24188 -3.14038 0.00236 0.00245 -3.13798 3.14083 -0.00265 -0.00200 3.13770 -0.00093 3.13915 3.14081 -0.00231 0.00139 -3.13899 -3.14035 0.00246 3.13845 0.00011 -0.00300 -3.14134 -0.00102 -3.14110 3.13943 -0.00064 0.00009 3.14043 -3.13963 0.00071 3.12721 1.10978 -0.99791 0.97553 -1.04190 3.13359 -1.01600 -3.03344 1.14206 0.00008 -0.00002 -0.00016 -0.00005 -0.00002 0.00005 0.00002 -0.00003 0.00003 0.00002 0.00004 -0.00005 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00014 -0.00007 0.00020 -0.00009 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00040 0.00005 0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00008 -0.00009 -0.00003 -0.00002 -0.00008 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00011 0.00006 -0.00013 -0.00005 -0.00017 0.00018 -0.00011 -0.00006 -0.00011 0.00009 0.00002 0.00004 0.00006 -0.00010 0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00007 -0.00009 0.00001 -0.00014 0.00011 0.00031 -0.00013 -0.00011 -0.00006 0.00016 -0.00016 0.00022 -0.00009 -0.00004 -0.00010 0.00002 -0.00016 0.00014 -0.00005 -0.00002 0.00001 0.00008 -0.00008 0.00009 -0.00010 -0.00019 0.00010 0.00016 -0.00003 0.00004 0.00049 0.00052 0.00052 -0.00015 0.00016 -0.00100 -0.00069 0.00062 0.00080 0.00060 0.00148 0.00165 0.00145 -0.00104 -0.00093 -0.00084 -0.00190 -0.00179 -0.00170 0.00039 0.00011 -0.00085 -0.00080 -0.00071 0.00007 0.00007 -0.00023 -0.00023 -0.00009 -0.00013 0.00021 0.00017 0.00000 0.00010 -0.00016 -0.00007 -0.00003 -0.00009 0.00014 0.00008 -0.00021 0.00004 -0.00038 -0.00013 0.00013 0.00004 0.00013 0.00004 -0.00008 -0.00002 -0.00004 0.00002 0.00033 0.00052 0.00037 0.00033 0.00052 0.00038 0.00023 0.00042 0.00027 0.00016 -0.00005 -0.00010 -0.00021 -0.00013 0.00010 0.00013 -0.00002 0.00014 0.00004 0.00007 -0.00019 -0.00005 0.00009 -0.00008 0.00001 0.00004 0.00004 0.00010 -0.00002 0.00003 -0.00003 0.00019 -0.00003 -0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00012 -0.00040 -0.00005 0.00043 -0.00014 -0.00017 0.00018 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00013 0.00013 0.00002 -0.00011 0.00009 0.00003 0.00008 -0.00012 -0.00002 0.00002 0.00000 -0.00012 0.00006 -0.00016 0.00017 -0.00007 0.00015 -0.00005 0.00002 -0.00012 0.00013 0.00007 -0.00003 -0.00009 0.00006 0.00003 0.00011 0.00006 0.00002 0.00000 -0.00013 -0.00009 -0.00018 0.00002 -0.00008 0.00035 -0.00016 0.00007 0.00166 0.00199 0.00205 -0.00175 -0.00101 0.00054 0.00128 0.00069 0.00051 0.00039 -0.00160 -0.00177 -0.00189 0.00057 0.00044 0.00054 0.00286 0.00272 0.00283 -0.00004 0.00061 -0.00278 -0.00264 -0.00270 0.00019 -0.00033 -0.00053 -0.00105 -0.00009 0.00023 0.00063 0.00095 0.00035 0.00038 0.00034 0.00037 -0.00026 -0.00034 -0.00024 -0.00033 0.00039 -0.00021 0.00038 -0.00022 0.00005 0.00002 0.00056 0.00053 -0.00024 -0.00015 -0.00056 -0.00047 0.00142 0.00129 0.00108 0.00125 0.00113 0.00091 0.00142 0.00129 0.00107 0.00021 -0.00001 -0.00050 -0.00016 -0.00013 0.00016 0.00013 0.00000 0.00011 0.00002 0.00015 -0.00029 -0.00008 0.00007 -0.00016 0.00005 0.00002 0.00004 0.00008 -0.00005 0.00005 -0.00005 0.00013 -0.00001 -0.00007 0.00000 0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00030 -0.00014 0.00043 -0.00031 0.00001 0.00006 -0.00007 -0.00012 0.00014 -0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00007 0.00004 0.00008 0.00006 -0.00013 0.00005 -0.00006 0.00001 -0.00026 0.00017 0.00014 0.00004 -0.00018 0.00009 0.00011 -0.00014 0.00010 0.00003 0.00003 -0.00013 -0.00007 -0.00009 0.00017 0.00006 0.00004 0.00003 0.00008 -0.00021 0.00000 -0.00027 -0.00017 0.00002 0.00051 -0.00019 0.00012 0.00215 0.00251 0.00257 -0.00189 -0.00084 -0.00046 0.00059 0.00131 0.00131 0.00099 -0.00012 -0.00012 -0.00043 -0.00047 -0.00050 -0.00030 0.00096 0.00093 0.00113 0.00035 0.00072 -0.00363 -0.00345 -0.00341 0.00025 -0.00027 -0.00076 -0.00128 -0.00018 0.00010 0.00084 0.00112 0.00036 0.00048 0.00018 0.00030 -0.00028 -0.00043 -0.00011 -0.00025 0.00018 -0.00016 0.00000 -0.00035 0.00017 0.00006 0.00069 0.00057 -0.00032 -0.00018 -0.00060 -0.00045 0.00175 0.00181 0.00145 0.00158 0.00165 0.00128 0.00165 0.00171 0.00135 2.78158 1.87303 2.63989 2.77468 2.77579 2.47640 2.78691 2.70747 2.71506 2.68498 2.68999 2.78027 2.65485 2.06618 2.64670 2.06690 2.07549 2.06986 2.09612 2.08114 2.09596 2.08120 2.09592 2.09518 2.10133 2.92451 2.09561 2.10198 2.08469 2.10122 1.89966 2.09563 2.09762 2.08986 2.11828 2.11613 2.11386 2.05320 2.05536 2.09866 2.12917 2.10469 2.10104 2.07745 2.11108 2.09664 2.07546 2.12389 2.08191 2.07738 2.11815 2.05713 2.10790 1.95095 1.91048 1.95144 1.88315 1.88286 1.88242 1.90968 1.95284 1.95015 1.88314 1.88239 1.88309 2.13460 2.15415 1.99443 2.08501 1.87574 1.86043 1.88869 1.89897 1.84052 1.93520 1.81927 1.93659 1.94374 1.93286 1.89298 1.02986 3.12322 -1.12576 -0.01262 3.12874 -3.14093 0.00042 -1.05172 -3.13712 1.06127 2.07665 -0.00875 -2.09354 -3.12704 1.07009 -1.04363 0.02778 -2.05827 2.11120 -3.13448 0.00393 -0.08659 2.07156 -2.24530 -3.14013 0.00210 0.00169 -3.13926 3.14065 -0.00255 -0.00117 3.13881 -0.00057 3.13962 3.14099 -0.00201 0.00110 -3.13941 -3.14045 0.00222 3.13863 -0.00006 -0.00300 3.14150 -0.00085 -3.14104 3.14012 -0.00007 -0.00023 3.14026 -3.14023 0.00025 3.12896 1.11159 -0.99646 0.97712 -1.04025 3.13488 -1.01436 -3.03173 1.14341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000033 0.008905 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.090572e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 30 4 10 11 12 13 6 7 8 9 12 8 15 9 16 17 18 19 20 21 22 23 24 25 14 26 27 28 29 1.4718 0.9912 1.3972 1.4684 1.4689 1.3104 1.4747 1.4327 1.4367 1.4208 1.4234 1.4714 1.4049 1.0933 1.4007 1.0937 1.0983 1.0953 1.1092 1.1013 1.1091 1.1014 1.109 1.1087 1.112 1.5476 1.1089 1.1123 1.1032 1.1119 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 14 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 3 3 5 3 3 3 14 14 26 1 1 1 13 13 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 30 10 11 11 13 6 7 7 9 12 12 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 25 25 14 26 27 26 27 27 13 28 29 28 29 29 108.8419 120.0879 120.1929 119.7157 121.3864 121.2446 121.1114 117.644 117.7701 120.2363 121.9936 120.588 120.3845 119.0275 120.9541 120.1328 118.913 121.6855 119.2816 119.0328 121.3582 117.8685 120.7732 111.7963 109.4528 111.801 107.8943 107.8901 107.8495 109.4102 111.8978 111.7298 107.8943 107.851 107.9005 122.3078 123.429 114.2629 119.4589 107.4698 106.5927 108.2092 108.8154 105.4541 110.8944 104.2462 110.9568 111.3392 110.7556 108.4532 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 30 30 30 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 15 15 4 4 16 16 3 3 3 26 26 26 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 13 28 29 6 7 6 7 19 20 21 19 20 21 22 23 24 22 23 24 5 25 14 26 27 8 15 8 15 9 16 9 16 6 17 6 17 7 18 7 18 3 25 3 25 5 17 5 17 5 18 5 18 1 28 29 1 28 29 1 28 58.8837 178.8034 -64.6485 -0.6145 179.3116 -179.9357 -0.0095 -60.3342 -179.819 60.7492 118.9903 -0.4945 -119.9264 -179.1392 61.3399 -59.7783 1.5371 -117.9838 120.898 -179.6122 0.1841 -4.7529 118.8892 -128.4505 -179.9308 0.1355 0.1406 -179.7931 179.9565 -0.152 -0.1148 179.7767 -0.053 179.8598 179.955 -0.1322 0.0796 -179.8507 -179.9286 0.1412 179.8198 0.0062 -0.1719 180.0145 -0.0585 -179.9715 179.8762 -0.0369 0.0052 179.9334 -179.8876 0.0406 179.1761 63.5855 -57.1762 55.894 -59.6966 179.5417 -58.2126 -173.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.038700 0.000000 3.782308 6.486199 0.000000 8.618418 1.422441 5.091995 0.000000 5.790469 4.249066 2.399354 2.831157 0.000000 7.996194 2.464924 4.830055 1.417072 2.433540 0.000000 7.980060 2.466708 4.257288 1.415555 2.433388 2.434518 0.000000 6.627693 3.733089 3.660538 2.435997 1.406180 1.390060 2.796613 0.000000 6.607797 3.735065 2.867858 2.435943 1.406115 2.797427 1.390663 2.419460 0.000000 10.820452 1.488693 7.476262 2.480182 5.122552 2.873043 3.771912 4.258129 4.906490 0.000000 10.810684 1.488611 7.116774 2.480323 5.123529 3.776008 2.870035 4.909108 4.256938 2.463676 0.000000 4.318174 5.724803 1.293669 4.307544 1.476658 3.773329 3.795920 2.487925 2.521599 6.556691 6.570915 0.000000 2.430400 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3.531340 1.767605 0.000000 2.045107 8.525541 2.946599 7.145805 4.339267 6.347258 6.711869 4.956449 5.418206 9.207984 9.474019 2.953286 2.203303 1.103183 6.965643 7.554894 4.573263 5.399917 8.984889 10.282529 9.139685 10.484477 9.396884 9.521800 2.373666 2.518478 3.105069 0.000000 2.138555 8.456886 2.897375 7.080761 4.288552 6.304784 6.632962 4.925669 5.342531 9.154936 9.391459 2.921102 2.202520 1.111942 6.935819 7.466104 4.572594 5.315122 9.118828 10.224028 8.918172 10.400358 9.481128 9.264487 2.394319 3.101137 2.563450 1.797217 0.000000 0.991171 10.436245 4.065013 9.045291 6.185970 8.459998 8.333303 7.091901 6.947707 11.292228 11.194633 4.737335 2.657509 2.022624 9.195100 8.991722 6.869774 6.575265 11.272267 12.334181 11.148798 12.257870 11.142321 10.988677 4.525511 2.951733 2.461169 2.878644 2.432819 0.000000 2.6836377 0.2112022 0.1968784 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 5926 LenP2D= 19623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.396746618198 -612.465197367480 -0.068450749282 -612.603620598518 -0.138423231038 -612.607128522356 -0.003507923838 -612.628276207816 -0.021147685460 -612.630500184000 -0.002223976184 -612.630530056100 -0.000029872101 -612.630561761857 -0.000031705756 -612.630648886743 -0.000087124886 -612.630648904029 -0.000000017286 -612.630649036352 -0.000000132323 -612.630649047749 -0.000000011397 -612.630649060314 -0.000000012565 -612.630649061140 -0.000000000825 -612.630649061188 -0.000000000048 -612.630649061179 0.000000000008 -612.630649061 16 6.099373116279e+02 -3.073367897086e+03 1.027451996570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39247992e+00 -6.10212401e-01 5.91278685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025091614 0.009857678 -0.001585720 0.005653349 -0.017406424 0.012823609 -0.008627289 -0.006822652 -0.011227946 0.017820665 0.007635609 -0.004606000 -0.015404099 0.005564998 0.004094929 0.005780489 0.001680995 0.004060020 -0.000279285 -0.003932092 -0.003953667 -0.001810262 0.002664058 0.003859949 -0.003186521 -0.007659187 -0.008046237 -0.000321566 0.012327630 -0.008938612 -0.000823298 0.011525396 -0.009737012 0.016369460 -0.001417841 0.000969150 0.002724824 -0.002220693 -0.003890707 0.004820480 0.006670626 -0.001834434 0.000772488 0.001642105 0.002610511 0.000208844 -0.002262695 -0.002169658 -0.002701652 0.002758149 0.003160039 -0.002326609 0.000970968 0.001133900 0.002410966 -0.001806532 0.000034167 0.000102694 -0.000919705 -0.001483538 -0.002321806 -0.004996909 0.004028617 0.000532025 0.001216435 0.001250899 0.002531892 -0.000843226 0.001287188 -0.002279599 -0.004828291 0.004171850 -0.005056598 0.003102294 0.003753679 0.000380754 -0.001653720 0.005594164 -0.000412014 0.003542970 0.001614596 0.005774397 -0.003424510 0.000681907 0.008290536 -0.001292696 0.002681660 -0.003531649 -0.009672737 -0.000337303 0.025091614 0.006435730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.640250372097 -612.640272784436 -0.000022412339 -612.640272570663 0.000000213773 -612.640272878598 -0.000000307935 -612.640272907494 -0.000000028896 -612.640272911980 -0.000000004486 -612.640272912210 -0.000000000230 -612.640272912229 -0.000000000019 -612.640272912241 -0.000000000013 -612.640272912 9 6.095406807646e+02 -3.060697998122e+03 1.021353897983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757431 -14.027985 -13.979274 -9.946322 -9.938921 -9.934861 -9.934444 -9.927608 -9.916669 -9.901537 -9.896252 -9.895779 -9.895735 -9.894083 -0.922564 -0.871374 -0.826952 -0.762583 -0.692009 -0.679480 -0.659822 -0.656173 -0.612271 -0.576932 -0.544432 -0.527460 -0.491032 -0.472826 -0.449915 -0.443705 -0.419807 -0.418934 -0.411210 -0.399661 -0.395339 -0.371952 -0.369503 -0.368042 -0.358678 -0.345278 -0.343537 -0.339051 -0.325424 -0.311297 -0.289546 -0.280760 -0.278557 -0.229643 -0.225592 -0.219412 -0.179150 -0.162537 -0.056755 -0.028821 0.024943 0.037857 0.065937 0.078149 0.090536 0.094458 0.099814 0.103482 0.120057 0.128573 0.132041 0.136871 0.137322 0.150236 0.157905 0.162609 0.174534 0.179940 0.181056 0.189501 0.205066 0.208207 0.212022 0.218366 0.225395 0.231338 0.236168 0.259586 0.269910 0.281920 0.291490 0.293644 0.310773 0.312528 0.314629 0.321527 0.325768 0.347596 0.349711 0.349964 0.362065 0.364073 0.373730 0.380522 0.393972 0.398252 0.404087 0.412958 0.417962 0.425830 0.440329 0.444417 0.450482 0.473826 0.482250 0.499523 0.513097 0.524686 0.551591 0.566191 0.586763 0.636708 0.639336 0.650211 0.664282 0.665317 0.670628 0.690576 0.725135 0.756775 0.768750 0.812770 0.836207 0.846682 0.872317 0.907179 0.922284 0.927978 0.956402 0.962203 0.981967 0.989606 1.007414 1.023703 1.049944 1.054521 1.067728 1.077641 1.094509 1.103443 1.116909 1.125748 1.132119 1.157936 1.196015 1.218671 1.264878 1.307098 1.320717 1.399988 1.470630 1.549973 1.551768 1.658623 22.297141 22.502524 22.521220 22.549774 22.565000 22.584548 22.608497 22.614975 22.700243 22.754373 22.797654 31.547736 31.554221 41.495659 29.119039 22.047434 22.046927 15.957427 15.959757 15.957859 15.957886 15.954617 15.957690 15.954657 15.954652 15.954789 15.953683 15.954385 2.540194 1.829994 1.898654 1.534940 1.606681 1.471657 1.620773 1.627380 1.601276 1.581048 1.423806 1.565458 1.315503 1.310289 1.373361 1.358746 1.308220 1.002747 1.397851 1.341806 1.213357 1.169800 0.996202 1.466599 1.300091 1.287487 1.197214 1.361298 1.032541 1.555011 1.419240 1.594425 1.598839 1.392948 2.153978 1.139852 1.894927 1.555348 1.627001 1.373918 1.653364 1.579286 1.445542 1.151247 1.194001 1.563473 1.143076 1.037585 1.570904 1.165018 1.280308 0.946666 1.051850 1.268764 1.440594 1.418130 1.388258 1.404268 1.380189 1.311816 1.401591 1.384615 1.568719 1.346184 1.716338 1.347636 1.520487 1.302328 1.383568 1.835368 1.484576 1.282724 1.454525 1.299218 1.793805 0.988484 2.166713 1.317330 1.392658 2.195440 1.403097 1.760162 1.508996 2.108705 1.986371 2.148362 2.248392 1.599482 1.924553 1.461097 2.037278 2.477821 2.317158 2.513776 1.532598 2.095787 1.536414 2.031221 1.995370 2.465387 2.564511 2.708931 2.619329 2.197048 2.320723 2.356487 2.056800 2.648176 2.313600 2.466113 2.431605 2.456275 3.093862 3.178172 2.794486 2.916081 2.891717 2.650030 2.913139 2.957841 2.946143 2.731158 2.647411 2.613010 2.514661 3.078332 2.665235 2.673530 2.550818 2.839344 2.658893 2.730793 2.611031 2.822695 2.707473 2.800874 2.861885 2.680212 2.764328 2.778869 3.115861 3.869770 3.997039 4.763182 57.412228 57.407415 57.391631 57.414213 57.394371 57.406207 57.382235 57.398149 57.392081 57.400353 57.381062 80.069792 80.067552 105.849725 6.095406807646D+02 PT1479.200S 2017-11-25T12:18:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.430373 -0.169535 -0.029492 0.477474 0.445016 -0.364247 -0.352385 -0.426512 -0.403910 -0.642677 -0.644772 -0.366874 -0.484863 -0.315214 0.220444 0.224013 0.224062 0.273067 0.232780 0.226147 0.226116 0.225847 0.234800 0.226202 0.204977 0.240390 0.200633 0.219922 0.195289 0.333675 0.00000 -9.93486 -9.93444 -9.92761 -9.91667 -9.90154 -9.89625 -9.89578 -9.89574 -9.89408 -0.92256 -0.87137 -0.82695 -0.76258 -0.69201 -0.67948 -0.65982 -0.65617 -0.61227 -0.57693 -0.54443 -0.52746 -0.49103 -0.47283 -0.44992 -0.44371 -0.41981 -0.41893 -0.41121 -0.39966 -0.39534 -0.37195 -0.36950 -0.36804 -0.35868 -0.34528 -0.34354 -0.33905 -0.32542 -0.31130 -0.28955 -0.28076 -0.27856 -0.22964 -0.22559 -0.21941 -0.17915 -0.16254 -0.05676 -0.02882 0.02494 0.03786 0.06594 0.07815 0.09054 0.09446 0.09981 0.10348 0.12006 0.12857 0.13204 0.13687 0.13732 0.15024 0.15790 0.16261 0.17453 0.17994 0.18106 0.18950 0.20507 0.20821 0.21202 0.21837 0.22540 0.23134 0.23617 0.25959 0.26991 0.28192 0.29149 0.29364 0.31077 0.31253 0.31463 0.32153 0.32577 0.34760 0.34971 0.34996 0.36206 0.36407 0.37373 0.38052 0.39397 0.39825 0.40409 0.41296 0.41796 0.42583 0.44033 0.44442 0.45048 0.47383 0.48225 0.49952 0.51310 0.52469 0.55159 0.56619 0.58676 0.63671 0.63934 0.65021 0.66428 0.66532 0.67063 0.69058 0.72514 0.75677 0.76875 0.81277 0.83621 0.84668 0.87232 0.90718 0.92228 0.92798 0.95640 0.96220 0.98197 0.98961 1.00741 1.02370 1.04994 1.05452 1.06773 1.07764 1.09451 1.10344 1.11691 1.12575 1.13212 1.15794 1.19602 1.21867 1.26488 1.30710 1.32072 1.39999 1.47063 1.54997 1.55177 1.65862 22.29714 22.50252 22.52122 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85946 0.94925 0.90732 0.98338 1.09101 1.35428 0.28182 0.33374 0.54726 1.15907 0.83123 0.80749 0.70156 0.94342 1.11064 1.04180 0.08132 0.28455 0.19056 1.15977 0.83035 0.88210 0.74780 0.92423 0.95938 1.02193 -0.01318 0.27455 0.25624 1.17443 0.81411 0.76807 0.31707 0.83056 0.84486 0.88582 -0.08395 0.06181 -0.02509 1.17432 0.81395 0.75277 0.41911 0.90104 0.84623 0.87275 -0.12493 0.01253 -0.12208 1.17431 0.81412 0.74468 0.53227 0.92289 0.84485 0.87023 0.06029 0.21404 0.17993 1.17432 0.81409 0.74568 0.53570 0.91952 0.84533 0.86958 0.02180 0.23140 0.18279 1.17440 0.81398 0.75089 0.57212 0.92426 0.81828 0.86170 0.10865 0.21002 0.17193 1.17440 0.81396 0.75242 0.58102 0.93044 0.80969 0.86405 0.10401 0.18982 0.17817 1.17426 0.81439 0.73352 0.70528 0.88561 0.91759 0.88238 0.18425 0.18879 0.16027 1.17426 0.81439 0.73353 0.70543 0.91926 0.89443 0.87184 0.20794 0.17230 0.15312 1.17445 0.81399 0.76813 0.53197 0.91589 0.80856 0.84948 0.03889 0.23982 0.22458 1.17434 0.81423 0.73726 0.62879 0.80641 0.92076 0.91218 0.14211 0.18366 0.16656 1.17441 0.81427 0.74280 0.60738 0.69961 0.95729 0.92455 0.04844 0.20701 0.13646 0.51822 0.24615 0.51810 0.24614 0.51597 0.26608 0.51121 0.21904 0.51067 0.25382 0.51339 0.26958 0.51075 0.25406 0.51340 0.27021 0.51071 0.25291 0.51082 0.25247 0.51654 0.28596 0.50831 0.24961 0.51086 0.28640 0.51645 0.25942 0.51485 0.29234 0.49052 0.17779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439897 -0.151659 -0.043167 0.412316 0.454296 -0.357590 -0.340207 -0.406229 -0.397984 -0.646331 -0.646510 -0.365765 -0.486294 -0.312223 0.235632 0.235759 0.217946 0.269750 0.235514 0.217031 0.235185 0.216386 0.236386 0.236706 0.197501 0.242081 0.202738 0.224133 0.192811 0.331685 0.00000 1.89412709e+00 -4.61566392e-01 4.28953060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8144 -1.1732 1.0903 5.0738 -70.3498 -85.9299 -83.1416 8.2589 -2.3934 3.9639 9.4573 -6.1228 -3.3345 8.2589 -2.3934 3.9639 172.8333 -6.2826 7.8636 15.3644 -96.4639 0.8017 11.6790 -1.4804 1.1678 17.2947 -5985.9934 -352.9378 -428.3123 824.4066 74.1685 275.9299 -117.7200 36.8314 -115.7703 -1152.9566 -1086.6415 -124.0055 -49.9828 9.6453 87.8039 0 -612.6402729 4.278E-9 4.037E-5 7.0312901,-4.5521339,-2.4791562,6.1403127,-1.7794596,2.9470459 C01 [X(C11H16N2O1)] 1.8941271 -0.4615664 0.4289531 @ -0.000082380 -0.000030657 -0.000051085 0.000044226 -0.000004615 -0.000000397 0.000010986 -0.000097277 -0.000045873 0.000150087 0.000088125 -0.000034581 -0.000078085 0.000012488 0.000028148 -0.000025432 0.000006108 -0.000003777 -0.000096964 -0.000010885 -0.000032083 0.000024917 -0.000022658 -0.000023695 0.000069224 -0.000018088 -0.000013912 -0.000064086 -0.000036346 -0.000014457 -0.000052279 -0.000030176 0.000063995 0.000055568 0.000089190 0.000032595 -0.000038746 0.000033835 0.000032417 0.000138858 0.000003596 0.000024629 0.000035982 -0.000027603 0.000039997 0.000025869 -0.000035676 0.000020309 0.000011830 0.000005306 0.000013214 -0.000004612 -0.000004846 -0.000006405 -0.000021578 0.000021374 -0.000004054 -0.000016883 0.000014694 -0.000002383 -0.000008851 0.000015227 0.000028099 -0.000020691 -0.000003754 -0.000009040 -0.000024321 0.000013098 -0.000049943 -0.000001520 -0.000004101 -0.000022212 -0.000004321 -0.000018965 -0.000001601 -0.000002343 0.000008919 -0.000001145 -0.000001274 0.000007318 -0.000002209 -0.000020232 0.000005043 0.000020668 -0.000006799 -0.000005140 -0.000017772 0.000003848 0.000026467 0.000032553 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000214267 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2371.inp" -scrdir="/scratch/" chk=000214267-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 000214267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000055 0.031663 0.008443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.1631446392 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.121791 0.000000 3.859770 6.555076 0.000000 8.724762 1.397236 5.182323 0.000000 5.845340 4.277618 2.437849 2.880386 0.000000 8.052411 2.466108 4.902899 1.432731 2.467700 0.000000 8.099599 2.467955 4.327302 1.436690 2.462294 2.454972 0.000000 6.660247 3.745641 3.713291 2.464769 1.420824 1.404927 2.814945 0.000000 6.722921 3.746570 2.927611 2.469005 1.423400 2.822693 1.400657 2.435032 0.000000 10.914555 1.468385 7.576431 2.483053 5.174374 2.876918 3.810828 4.281829 4.951849 0.000000 10.951836 1.468950 7.205578 2.484857 5.172425 3.809520 2.878606 4.949278 4.279205 2.540155 0.000000 4.374176 5.748886 1.310369 4.351655 1.471407 3.806997 3.816921 2.507849 2.531885 6.606081 6.612954 0.000000 2.487177 8.006592 1.474698 6.623734 3.803917 6.225500 5.801982 4.936282 4.402140 8.977567 8.680252 2.429941 0.000000 1.471836 8.666182 2.610468 7.270225 4.395660 6.582055 6.703224 5.191463 5.349632 9.444048 9.532880 2.928979 1.547586 0.000000 8.740533 2.722116 5.845783 2.198350 3.446615 1.093339 3.456137 2.158679 3.915808 2.528937 4.185205 4.666092 7.094947 7.282047 0.000000 8.822999 2.719255 4.974855 2.199541 3.442565 3.454252 1.093730 3.908500 2.153929 4.181809 2.525404 4.684501 6.428249 7.481298 4.375839 0.000000 6.358613 4.625997 4.024652 3.453254 2.179782 2.162809 3.913226 1.098290 3.433308 4.907204 5.923843 2.717075 5.008820 4.927841 2.468462 5.006787 0.000000 6.447827 4.639699 2.596411 3.465943 2.164096 3.917825 2.175178 3.420393 1.095306 5.935229 4.924187 2.729347 3.996556 5.192861 5.010786 2.489911 4.328700 0.000000 10.804991 2.143814 7.623614 2.819541 5.217343 2.869983 4.175783 4.202041 5.174501 1.109181 3.281089 6.586095 8.975444 9.346987 2.331654 4.668762 4.690240 6.192335 0.000000 11.974450 2.108598 8.558334 3.388261 6.190379 3.962091 4.576474 5.365651 5.828911 1.101319 2.574294 7.640694 9.982403 10.505130 3.617107 4.730790 6.008518 6.746785 1.787139 0.000000 10.800033 2.143818 7.630444 2.822363 5.221436 2.867398 4.184088 4.201617 5.182414 1.109111 3.286777 6.589866 8.983275 9.331666 2.322300 4.680267 4.687460 6.202557 1.793385 1.786574 0.000000 12.002669 2.108576 8.285082 3.389080 6.188768 4.574612 3.963661 5.827185 5.363272 2.573911 1.101351 7.645443 9.759110 10.571826 4.733951 3.613668 6.733245 6.025438 3.350548 2.131081 3.344820 0.000000 10.874508 2.145453 7.087194 2.829999 5.227036 4.183706 2.881974 5.182218 4.210111 3.275850 1.109045 6.609475 8.547113 9.492893 4.679041 2.336811 6.194119 4.719588 3.747147 3.336333 4.164287 1.787056 0.000000 10.842684 2.143142 7.063293 2.816819 5.206537 4.174160 2.858966 5.167699 4.186297 3.291528 1.108730 6.587466 8.524611 9.451909 4.676362 2.311636 6.181919 4.694106 4.168901 3.359048 3.774935 1.786308 1.793085 0.000000 4.026826 6.277122 2.135214 4.904267 2.178611 4.055985 4.640646 2.652467 3.482622 6.932041 7.302619 1.112014 2.711279 2.569379 4.714642 5.597625 2.387576 3.819106 6.808507 8.010402 6.809741 8.281781 7.370543 7.350704 0.000000 2.688450 8.476698 2.094363 7.117617 4.389449 6.801332 6.221244 5.557629 4.843619 9.492066 9.073619 3.116719 1.108939 2.167333 7.691320 6.764515 5.673476 4.326843 9.424981 10.473340 9.608226 10.158970 8.809338 8.973236 3.446642 0.000000 2.717551 8.491477 2.085403 7.135931 4.420482 6.848260 6.212918 5.614984 4.833772 9.527887 9.066048 3.161550 1.112340 2.177779 7.752080 6.735849 5.755544 4.283881 9.637009 10.502667 9.489390 10.152167 8.970320 8.778562 3.531340 1.767605 0.000000 2.045107 8.525540 2.946599 7.145805 4.339267 6.347258 6.711869 4.956448 5.418205 9.207984 9.474019 2.953286 2.203303 1.103183 6.965643 7.554894 4.573263 5.399917 8.984889 10.282529 9.139684 10.484476 9.396884 9.521800 2.373666 2.518478 3.105068 0.000000 2.138555 8.456886 2.897375 7.080761 4.288552 6.304785 6.632963 4.925669 5.342531 9.154936 9.391460 2.921103 2.202520 1.111942 6.935819 7.466104 4.572594 5.315123 9.118828 10.224028 8.918172 10.400357 9.481129 9.264487 2.394319 3.101137 2.563450 1.797216 0.000000 0.991171 10.436244 4.065013 9.045290 6.185970 8.459998 8.333303 7.091901 6.947707 11.292228 11.194634 4.737335 2.657509 2.022624 9.195100 8.991722 6.869774 6.575265 11.272267 12.334181 11.148798 12.257869 11.142321 10.988676 4.525511 2.951733 2.461168 2.878644 2.432819 0.000000 C11H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,11,8,9,6,7,13,14,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s1s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6836377 0.2112022 0.1968784 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= 6786 NPrTT= 34272 LenC2= 5926 LenP2D= 19623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.413684401231 -612.475200831449 -0.061516430218 -612.606936625944 -0.131735794495 -612.606852328668 0.000084297276 -612.637547608465 -0.030695279797 -612.640211005163 -0.002663396697 -612.640264559844 -0.000053554681 -612.640324794174 -0.000060234330 -612.640326778437 -0.000001984263 -612.640227822301 0.000098956135 -612.640228089840 -0.000000267539 -612.640228055094 0.000000034746 -612.640228120722 -0.000000065629 -612.640228126299 -0.000000005577 -612.640228126480 -0.000000000181 -612.640228126560 -0.000000000080 -612.640228126576 -0.000000000016 -612.640228126572 0.000000000004 -612.640228127 18 6.095409282178e+02 -3.060698669393e+03 1.021354368409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 8.01D+02 2.51D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 2.81D+02 3.30D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 1.04D+00 1.39D-01. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 3.46D-04 2.42D-03. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 2.43D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.97D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.51D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.20D-15 Solved reduced A of dimension 418 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.352 12.110 129.633 0.011 -1.395 75.912 489.175 43.039 259.479 2.812 -3.190 119.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.800S 2017-11-25T12:24:21.000+01:00 -18.75743 -14.02797 -13.97927 -9.94631 -9.93892 -9.93486 -9.93444 -9.92760 -9.91666 -9.90153 -9.89624 -9.89577 -9.89573 -9.89407 -0.92256 -0.87137 -0.82695 -0.76258 -0.69200 -0.67948 -0.65982 -0.65617 -0.61227 -0.57693 -0.54443 -0.52745 -0.49103 -0.47282 -0.44991 -0.44370 -0.41980 -0.41893 -0.41120 -0.39966 -0.39534 -0.37195 -0.36950 -0.36804 -0.35867 -0.34527 -0.34354 -0.33905 -0.32542 -0.31129 -0.28954 -0.28075 -0.27855 -0.22964 -0.22559 -0.21941 -0.17915 -0.16253 -0.05675 -0.02881 0.02495 0.03786 0.06595 0.07816 0.09054 0.09446 0.09983 0.10348 0.12007 0.12858 0.13206 0.13693 0.13736 0.15024 0.15791 0.16261 0.17454 0.17994 0.18106 0.18950 0.20507 0.20821 0.21205 0.21838 0.22540 0.23134 0.23619 0.25958 0.26993 0.28195 0.29151 0.29368 0.31081 0.31256 0.31466 0.32151 0.32578 0.34760 0.34972 0.35000 0.36211 0.36411 0.37377 0.38052 0.39398 0.39827 0.40411 0.41301 0.41801 0.42594 0.44034 0.44443 0.45050 0.47384 0.48229 0.49956 0.51316 0.52471 0.55158 0.56621 0.58680 0.63671 0.63933 0.65022 0.66429 0.66532 0.67062 0.69058 0.72516 0.75680 0.76875 0.81277 0.83621 0.84668 0.87233 0.90718 0.92229 0.92799 0.95641 0.96221 0.98198 0.98962 1.00740 1.02371 1.04997 1.05447 1.06771 1.07765 1.09451 1.10346 1.11691 1.12574 1.13215 1.15799 1.19604 1.21869 1.26487 1.30710 1.32072 1.40001 1.47067 1.54997 1.55177 1.65862 22.29715 22.50253 22.52122 22.54979 22.56500 22.58456 22.60850 22.61498 22.70025 22.75438 22.79766 31.54775 31.55423 41.49566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439892 -0.151818 -0.043246 0.412393 0.454314 -0.357466 -0.340195 -0.406224 -0.398006 -0.646274 -0.646382 -0.365569 -0.486292 -0.312228 0.235572 0.235704 0.217941 0.269741 0.235523 0.216999 0.235180 0.216357 0.236355 0.236686 0.197423 0.242068 0.202725 0.224134 0.192791 0.331686 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 O N N C C C C C C C C C C C -0.108206 -0.151818 -0.043246 0.412393 0.454314 -0.121894 -0.104491 -0.188283 -0.128265 0.041428 0.043016 -0.168146 -0.041499 0.104698 0.00000 1.92051854e+00 1.97090397e-01 5.07958786e-01 2.73352224e+02 1.21099849e+01 1.29633390e+02 1.07986789e-02 -1.39515541e+00 7.59118623e+01 -10.9826 -9.4159 -0.0012 -0.0010 -0.0009 3.1224 33.1813 58.4053 65.3315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0790 58.2606 65.3159 79.4778 100.5371 111.6027 157.0778 160.6491 193.5706 207.5739 230.2566 258.8724 275.0034 320.6862 369.9150 388.0955 422.4419 427.1036 481.2141 496.5050 524.7666 599.1067 632.1595 728.7588 735.5740 774.4522 805.9656 827.8825 852.6861 933.4893 940.5221 960.4119 965.5359 975.5617 987.1545 995.9523 1028.0040 1057.2513 1070.8675 1108.3489 1111.0643 1125.5714 1161.8471 1164.5637 1188.2325 1252.4549 1259.0054 1268.0704 1287.0418 1313.9025 1341.1870 1360.7202 1362.9454 1376.7396 1397.3358 1429.3821 1443.0235 1447.1864 1460.4712 1465.0456 1476.2585 1479.6006 1491.7009 1504.8033 1530.8645 1556.7615 1616.0076 1635.3677 2933.1209 2941.2844 2948.5814 2949.7642 2953.7566 3006.0784 3006.9102 3011.2358 3074.6716 3095.8802 3105.9576 3108.6457 3143.5790 3163.5526 3167.3573 3553.9758 4.7940 2.7464 5.3033 2.3865 2.1561 1.7019 4.0263 2.4564 1.2761 2.0597 3.7406 2.4483 2.6420 1.3199 3.8886 3.6522 4.3912 3.0300 3.4411 4.2323 2.2390 4.6311 7.1511 4.8798 2.8542 1.2265 1.3238 1.6272 4.9718 1.3546 3.1107 3.3827 1.7243 5.2786 1.3907 2.8500 3.4059 1.4929 1.6428 1.2395 1.3207 1.4070 1.2195 1.6745 1.1415 2.0167 2.8878 1.2073 1.1198 1.5113 1.3548 1.7418 3.7264 1.5572 1.8472 1.4135 1.4310 1.5329 1.2257 1.0397 1.0457 1.0839 1.0934 1.1277 2.6646 6.7724 5.7111 6.4171 1.0818 1.0369 1.0589 1.0463 1.0711 1.0927 1.1000 1.1023 1.0961 1.0963 1.0941 1.0895 1.0872 1.0935 1.0948 1.0661 0.0031 0.0055 0.0133 0.0089 0.0128 0.0125 0.0585 0.0374 0.0282 0.0523 0.1168 0.0967 0.1177 0.0800 0.3135 0.3241 0.4617 0.3257 0.4695 0.6147 0.3633 0.9794 1.6838 1.5269 0.9099 0.4334 0.5067 0.6571 2.1298 0.6955 1.6213 1.8383 0.9471 2.9599 0.7984 1.6656 2.1207 0.9832 1.1100 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