Gaussian 09 GINC-KIMIK2035 CBGUSER 000254272 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9102.inp" -scrdir="/scratch/" chk=000254272.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 000254272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 4 5 8 24 8 9 6 8 12 7 13 14 15 16 17 10 11 18 19 20 21 22 23 1.4054 1.4563 1.3823 0.9916 1.2033 1.3046 1.533 1.5295 1.118 1.5235 1.1114 1.1099 1.0954 1.0976 1.0995 1.4985 1.4954 1.0999 1.0986 1.1021 1.1042 1.0968 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 15 15 16 2 2 3 4 4 10 9 9 9 18 18 19 9 9 9 21 21 22 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 24 9 6 8 12 8 12 12 7 13 14 13 14 14 15 16 17 16 17 17 3 5 5 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 107.7331 113.0317 112.8867 104.7504 108.173 110.4276 111.4811 112.1765 109.6694 113.1495 108.0863 108.885 109.6293 110.509 106.3264 111.3693 112.1688 111.0314 107.6258 107.7187 106.6841 119.6091 107.9344 132.4507 116.7447 125.8497 117.4036 110.6574 111.0591 112.6038 107.9533 106.9699 107.3765 111.2112 112.5286 110.9726 107.3322 106.8083 107.7215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 24 24 1 1 1 1 1 8 8 8 12 12 12 1 1 6 6 12 12 5 5 5 13 13 13 14 14 14 4 4 4 11 11 11 4 4 4 10 10 10 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 4 5 5 5 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 6 8 12 3 5 10 11 7 13 14 7 13 14 7 13 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 168.5204 156.1436 -84.8452 35.1744 0.8629 -179.9028 178.6389 -0.8138 60.6076 -60.9917 -176.0958 -56.149 -177.7483 67.1476 -179.5861 58.8146 -56.2895 154.2707 -26.6316 -91.0739 88.0238 33.7768 -147.1255 -175.1966 64.1037 -55.1582 -54.4688 -175.1685 65.5695 62.4074 -58.2923 -177.5543 114.3256 -125.7955 -5.3339 -66.174 53.7048 174.1664 -27.5484 -148.0089 91.1994 153.0021 32.5416 -88.2501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4040 LenP2D= 13900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.37D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00170 0.00332 0.00435 0.00738 0.00842 0.01233 0.01300 0.01931 0.03467 0.03940 0.04826 0.04976 0.05039 0.05539 0.05650 0.05766 0.07157 0.07314 0.07416 0.07539 0.07566 0.08644 0.12378 0.14840 0.15873 0.15918 0.16000 0.16004 0.16016 0.16052 0.16087 0.16184 0.16586 0.16797 0.19852 0.21981 0.23310 0.24504 0.25054 0.25447 0.26370 0.29038 0.29621 0.30112 0.31732 0.32005 0.32491 0.32655 0.32917 0.33026 0.33264 0.33459 0.33713 0.33784 0.33806 0.33888 0.33985 0.34139 0.34561 0.38471 0.46326 0.49308 0.50540 0.72453 0.95214 RFO step: Lambda=-2.66198791D-08. 1 2 0.00113940 0.00000065 0.00000058 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.81190 2.76112 2.65818 1.88122 2.35303 2.48340 2.92377 2.89850 2.09055 2.91649 2.08994 2.08949 2.08741 2.08863 2.08464 2.85860 2.85913 2.09127 2.09160 2.08206 2.08785 2.08231 2.09061 1.87329 1.90646 1.92077 1.87262 1.92908 1.91387 1.94712 1.92188 1.87955 1.99022 1.86588 1.87846 1.92006 1.92971 1.87488 1.92454 1.94925 1.93362 1.88160 1.89250 1.88037 2.13756 1.90957 2.23586 2.01831 2.17542 2.08944 1.92463 1.92865 1.93589 1.87116 1.90023 1.90183 1.92068 1.93712 1.93239 1.91480 1.85720 1.89986 2.95437 2.87758 -1.27907 0.79045 0.00024 3.12206 3.11480 -0.03324 1.06718 -1.05885 -3.06856 -1.04804 3.10912 1.09941 -3.13401 1.02315 -0.98656 2.90554 -0.25725 -1.29561 1.82479 0.81524 -2.34755 -3.09578 1.09570 -1.00057 -0.99992 -3.09162 1.09530 1.06810 -1.02360 -3.11987 2.09268 -2.12490 -0.01376 -1.04281 1.02280 3.13394 -0.87491 -2.99786 1.17334 2.25998 0.13704 -1.97494 0.00005 -0.00001 0.00006 0.00000 -0.00006 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00002 -0.00001 -0.00005 0.00000 0.00007 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00008 0.00011 -0.00011 0.00010 0.00011 -0.00008 -0.00005 0.00002 0.00004 -0.00007 -0.00002 0.00001 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00008 0.00003 0.00000 0.00010 -0.00011 0.00000 -0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00082 0.00042 0.00033 0.00048 -0.00010 -0.00017 0.00013 -0.00005 0.00003 0.00005 0.00010 0.00002 0.00003 0.00009 0.00007 0.00009 0.00014 -0.00095 -0.00103 -0.00107 -0.00114 -0.00116 -0.00123 -0.00025 -0.00028 -0.00025 -0.00031 -0.00034 -0.00030 -0.00028 -0.00031 -0.00028 -0.00015 -0.00012 -0.00016 0.00002 0.00005 0.00001 0.00103 0.00098 0.00103 0.00084 0.00079 0.00085 0.00012 0.00000 0.00009 0.00001 -0.00003 0.00000 0.00000 0.00010 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00008 0.00004 0.00010 0.00003 -0.00005 -0.00006 -0.00007 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00003 -0.00004 0.00015 -0.00008 -0.00006 -0.00002 0.00003 -0.00002 -0.00030 0.00046 0.00049 0.00049 -0.00001 -0.00011 -0.00017 -0.00003 -0.00003 -0.00007 -0.00006 -0.00015 -0.00020 -0.00018 0.00001 -0.00004 -0.00003 -0.00025 -0.00036 -0.00015 -0.00027 -0.00030 -0.00042 -0.00047 -0.00049 -0.00048 -0.00041 -0.00043 -0.00042 -0.00041 -0.00043 -0.00043 0.00061 0.00061 0.00057 0.00047 0.00047 0.00043 0.00021 0.00020 0.00031 0.00037 0.00035 0.00046 0.00023 -0.00008 0.00011 0.00000 -0.00009 0.00001 0.00007 0.00011 -0.00004 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00008 0.00007 0.00003 -0.00006 0.00020 0.00014 -0.00012 -0.00011 -0.00005 0.00003 -0.00003 -0.00006 0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00006 0.00005 -0.00012 0.00007 -0.00005 0.00014 -0.00010 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00018 -0.00007 -0.00005 -0.00001 0.00002 -0.00007 0.00052 0.00088 0.00082 0.00097 -0.00011 -0.00028 -0.00004 -0.00007 0.00000 -0.00003 0.00004 -0.00013 -0.00016 -0.00010 0.00007 0.00005 0.00011 -0.00120 -0.00139 -0.00122 -0.00141 -0.00146 -0.00165 -0.00072 -0.00076 -0.00073 -0.00072 -0.00076 -0.00073 -0.00070 -0.00074 -0.00070 0.00046 0.00049 0.00042 0.00049 0.00052 0.00045 0.00124 0.00118 0.00135 0.00121 0.00114 0.00131 2.81213 2.76104 2.65829 1.88121 2.35295 2.48341 2.92384 2.89860 2.09051 2.91643 2.08997 2.08949 2.08742 2.08863 2.08465 2.85863 2.85908 2.09126 2.09162 2.08206 2.08784 2.08232 2.09064 1.87321 1.90652 1.92080 1.87256 1.92928 1.91401 1.94699 1.92177 1.87950 1.99025 1.86585 1.87840 1.92009 1.92976 1.87487 1.92452 1.94929 1.93363 1.88162 1.89250 1.88031 2.13760 1.90945 2.23593 2.01826 2.17556 2.08934 1.92466 1.92865 1.93590 1.87117 1.90024 1.90177 1.92086 1.93705 1.93235 1.91479 1.85721 1.89979 2.95489 2.87846 -1.27825 0.79142 0.00013 3.12177 3.11476 -0.03331 1.06718 -1.05888 -3.06852 -1.04817 3.10895 1.09931 -3.13393 1.02319 -0.98645 2.90434 -0.25864 -1.29683 1.82338 0.81378 -2.34920 -3.09651 1.09494 -1.00129 -1.00064 -3.09238 1.09457 1.06740 -1.02434 -3.12058 2.09314 -2.12441 -0.01334 -1.04231 1.02332 3.13439 -0.87367 -2.99668 1.17469 2.26119 0.13818 -1.97363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.004086 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.737639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 4 5 8 24 8 9 6 8 12 7 13 14 15 16 17 10 11 18 19 20 21 22 23 1.488 1.4611 1.4066 0.9955 1.2452 1.3142 1.5472 1.5338 1.1063 1.5433 1.106 1.1057 1.1046 1.1053 1.1031 1.5127 1.513 1.1067 1.1068 1.1018 1.1048 1.1019 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 1 6 6 8 5 5 5 7 7 13 6 6 6 15 15 16 2 2 3 4 4 10 9 9 9 18 18 19 9 9 9 21 21 22 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 24 9 6 8 12 8 12 12 7 13 14 13 14 14 15 16 17 16 17 17 3 5 5 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 107.3317 109.2319 110.0519 107.2931 110.528 109.6569 111.5616 110.1156 107.6901 114.031 106.9073 107.6278 110.0116 110.5642 107.423 110.268 111.6836 110.788 107.8077 108.4324 107.737 122.4729 109.4105 128.1053 115.6404 124.6424 119.7162 110.2731 110.5038 110.9183 107.2093 108.8752 108.967 110.0468 110.9888 110.7179 109.7102 106.4096 108.8539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 24 24 1 1 1 1 1 8 8 8 12 12 12 1 1 6 6 12 12 5 5 5 13 13 13 14 14 14 4 4 4 11 11 11 4 4 4 10 10 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 4 5 5 5 8 8 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 9 6 8 12 3 5 10 11 7 13 14 7 13 14 7 13 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 169.2728 164.8733 -73.2851 45.2895 0.0135 178.8807 178.4651 -1.9044 61.1449 -60.6677 -175.8154 -60.0482 178.1392 62.9915 -179.5654 58.6221 -56.5257 166.4754 -14.7392 -74.2327 104.5527 46.7099 -134.5047 -177.3753 62.7791 -57.3283 -57.2912 -177.1368 62.7559 61.1974 -58.6481 -178.7555 119.9015 -121.7478 -0.7885 -59.7484 58.6023 179.5616 -50.1288 -171.7645 67.2277 129.4876 7.8519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567536 0.000000 2.885027 2.236555 0.000000 1.405450 3.943961 3.462889 0.000000 1.456250 2.356315 2.504361 2.311434 0.000000 2.368004 3.188681 3.341195 3.576813 1.532973 0.000000 2.876220 3.929943 3.291093 4.264815 2.550978 1.523530 0.000000 2.418575 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6.612448 1.781723 0.000000 3.955298 5.871814 4.962133 2.479678 4.725291 6.153936 6.882906 4.991487 2.166174 1.101777 3.541906 4.524669 6.258758 6.833215 7.896481 7.107632 6.488277 1.796523 1.797691 0.000000 2.555959 5.649201 3.835407 2.787547 3.878358 4.562766 4.301530 4.247767 2.157730 3.393420 1.104840 4.623759 4.753630 5.596212 5.186740 4.557616 3.405156 3.499425 3.883449 4.222423 0.000000 3.773404 7.021281 5.281353 3.387707 5.195548 6.037949 5.986612 5.665704 2.167404 2.677500 1.101910 5.683129 6.040486 7.075504 6.835452 6.327330 5.082626 2.662089 2.743584 3.751374 1.804459 0.000000 2.761264 6.393845 5.056074 2.898880 4.204870 4.757267 4.810111 5.089645 2.167330 3.303141 1.106305 4.681491 4.535342 5.834508 5.537053 5.409933 3.922805 3.804971 3.325988 4.160474 1.770644 1.796108 0.000000 4.412645 0.995496 2.405631 4.718892 3.275990 3.930355 4.438363 1.972860 5.815767 6.640842 6.595888 3.476438 4.924401 3.609189 5.245311 3.844300 5.059615 6.920972 7.633863 6.303540 6.106228 7.488606 7.046983 0.000000 1.6377355 0.6340963 0.5372899 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= 133 133 133 133 134 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4035 LenP2D= 13864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.46D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.935336050015 -553.939323255030 -0.003987205014 -554.131584634472 -0.192261379442 -554.011503591392 0.120081043080 -554.203590637060 -0.192087045668 -554.223023482470 -0.019432845410 -554.223723937986 -0.000700455516 -554.223900741972 -0.000176803986 -554.223905050132 -0.000004308161 -554.223873107755 0.000031942377 -554.223872925390 0.000000182365 -554.223873313519 -0.000000388128 -554.223873331937 -0.000000018418 -554.223873339525 -0.000000007588 -554.223873341110 -0.000000001585 -554.223873341162 -0.000000000052 -554.223873341162 -0.000000000001 -554.223873341 17 5.521915830578e+02 -2.589916453961e+03 8.370104347110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40322394e-01 -1.26074266e-01 2.55136261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015064672 -0.020639665 -0.005767674 0.014688795 0.012958654 0.023502769 -0.023161694 -0.010196785 -0.066578427 -0.019972723 0.025125540 0.012056434 -0.000425860 -0.004913978 0.001005675 0.009999132 -0.000888333 0.011952056 -0.001321473 -0.004284169 -0.008144196 0.015543977 0.009598466 0.053260274 -0.008331319 0.000874161 -0.001020290 -0.001695639 0.009406481 0.006881100 0.008408788 -0.008010976 -0.010486146 0.000549067 -0.003659689 -0.009157316 -0.000898992 0.003789852 -0.001601642 -0.001591245 0.000288565 -0.000863215 0.003980025 -0.004219027 0.001881083 0.002688590 0.002750721 -0.002895660 -0.002564940 -0.000910964 -0.000120656 -0.002892180 0.000318818 -0.004474888 -0.004352438 -0.003648094 -0.000080703 0.003409219 -0.000747005 0.000385370 0.000994163 -0.000111842 0.001563190 -0.005162281 0.003135493 0.000073511 -0.001818944 -0.004146534 0.002837061 -0.001136698 -0.001869692 -0.004207711 0.066578427 0.013018151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.234916112888 -554.235008052276 -0.000091939387 -554.235112199418 -0.000104147142 -554.235106001836 0.000006197582 -554.235112683360 -0.000006681523 -554.235112941858 -0.000000258498 -554.235112958687 -0.000000016830 -554.235112961373 -0.000000002686 -554.235112961681 -0.000000000308 -554.235112961718 -0.000000000037 -554.235112961714 0.000000000004 -554.235112962 11 5.516627041471e+02 -2.576386472017e+03 8.306694773407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.810781 -18.793801 -18.768173 -14.034036 -10.034310 -9.965836 -9.943998 -9.906741 -9.898647 -9.895257 -9.882329 -1.016913 -0.969962 -0.936548 -0.810113 -0.718069 -0.665680 -0.643472 -0.634234 -0.571147 -0.522772 -0.485735 -0.454836 -0.436968 -0.419658 -0.405839 -0.396229 -0.394689 -0.382570 -0.365078 -0.354579 -0.350913 -0.345402 -0.337521 -0.324284 -0.318752 -0.302745 -0.299791 -0.290974 -0.275832 -0.235294 -0.224434 -0.203517 -0.052816 -0.031307 0.019819 0.035629 0.091080 0.106043 0.113093 0.119334 0.127316 0.129518 0.133666 0.148172 0.150337 0.159998 0.165232 0.166417 0.173416 0.185674 0.195152 0.196458 0.204002 0.207918 0.216587 0.241335 0.246743 0.264615 0.270566 0.284543 0.296717 0.302229 0.315321 0.328054 0.345693 0.354587 0.369175 0.375835 0.380215 0.420095 0.432380 0.435921 0.449368 0.472734 0.476312 0.498355 0.524629 0.540217 0.576045 0.620313 0.639907 0.655683 0.667042 0.678434 0.711305 0.772312 0.792006 0.811342 0.844091 0.855015 0.875988 0.897140 0.918835 0.919517 0.970566 1.009831 1.036639 1.042498 1.078418 1.086012 1.090802 1.111183 1.113710 1.142603 1.148176 1.172224 1.256063 1.258990 1.308389 1.354876 1.371111 1.604720 1.718811 1.745091 22.377809 22.420504 22.556630 22.601473 22.616670 22.637100 22.651237 31.480651 41.451816 41.521195 41.542057 29.116205 29.117247 29.116912 22.047236 15.956992 15.957709 15.956196 15.957704 15.955986 15.955943 15.957429 2.500327 2.447405 2.865832 1.992801 1.551890 1.597465 1.567745 1.484801 1.622822 1.735653 1.766269 1.383642 1.356108 1.802378 1.829296 1.224813 1.113389 1.210788 1.529305 1.626044 1.039672 1.727858 1.802335 1.198437 1.387353 1.243743 1.468522 1.647495 2.389924 2.331967 2.172089 2.117625 2.272221 1.888585 2.770026 1.645098 1.524026 1.056602 1.583294 1.412394 1.520160 1.267370 1.535950 1.021144 1.790072 0.938243 1.226788 1.009779 1.113075 1.304015 1.511024 1.274879 1.371257 0.973128 1.395835 1.392210 1.340444 1.299528 1.502215 1.518131 1.616379 1.310374 1.549298 1.427791 1.531218 2.111736 2.229481 1.727639 2.243730 1.758779 1.956909 2.449595 2.668900 1.671800 2.610747 2.620142 2.025827 3.365764 2.405557 2.506752 2.021057 1.966362 2.449538 2.417354 2.455082 2.617144 2.904665 2.613377 2.861765 2.786488 2.950459 2.958083 3.140336 2.838877 2.883440 3.006865 2.598520 2.787090 2.638380 2.673991 2.569650 2.612987 2.594581 2.742694 2.685347 2.760384 2.605273 2.837640 2.859061 3.113537 3.954157 4.814891 5.239569 5.193505 57.407629 57.420080 57.404955 57.395119 57.397103 57.376436 57.376023 80.066801 105.855089 105.843946 105.841373 5.516627041471D+02 PT1669.600S 2018-02-14T11:49:28.000+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 O O O N C C C C C C C H H H H H H H H H H H H H -0.273149 -0.423803 -0.185900 0.009853 -0.048430 -0.403933 -0.701351 0.142527 0.176165 -0.753292 -0.760475 0.272620 0.226677 0.216646 0.215742 0.229352 0.243651 0.232052 0.225091 0.249540 0.266214 0.229001 0.240817 0.374384 0.00000 -9.96584 -9.94400 -9.90674 -9.89865 -9.89526 -9.88233 -1.01691 -0.96996 -0.93655 -0.81011 -0.71807 -0.66568 -0.64347 -0.63423 -0.57115 -0.52277 -0.48574 -0.45484 -0.43697 -0.41966 -0.40584 -0.39623 -0.39469 -0.38257 -0.36508 -0.35458 -0.35091 -0.34540 -0.33752 -0.32428 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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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13257 0.85910 0.96177 0.95401 0.92669 1.10554 1.31547 0.20009 0.36439 0.46488 1.13238 0.85937 0.95371 0.89007 1.14048 1.10468 1.19734 0.38033 0.33628 0.43076 1.13255 0.85913 0.97997 0.84752 1.14040 1.18126 1.05013 0.38329 0.40825 0.23210 1.16029 0.82970 0.93696 0.80817 0.85834 0.93060 0.95850 0.02646 0.21676 0.28294 1.17442 0.81398 0.74867 0.56247 0.76005 0.87452 0.92577 0.00150 0.05734 0.12044 1.17429 0.81422 0.72568 0.63928 0.89439 0.86961 0.89658 0.15024 0.11344 0.13075 1.17423 0.81440 0.72393 0.68874 0.93065 0.90885 0.87086 0.22984 0.20740 0.13850 1.17472 0.81390 0.81589 0.24613 0.74965 0.80988 0.85275 0.13114 0.14471 0.10543 1.17449 0.81418 0.78167 0.32075 0.87569 0.86389 0.78803 -0.03917 0.07391 0.14398 1.17421 0.81433 0.72739 0.71537 0.88942 0.91027 0.92978 0.17785 0.19452 0.22420 1.17419 0.81435 0.72729 0.70046 0.94070 0.88514 0.90978 0.22177 0.15872 0.20627 0.50970 0.23094 0.51128 0.26194 0.51067 0.26484 0.51087 0.27611 0.51100 0.26526 0.50877 0.25189 0.50597 0.26095 0.50615 0.26614 0.50705 0.24313 0.50202 0.23358 0.51011 0.26918 0.50327 0.25057 0.47298 0.14969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.284508 -0.425392 -0.214607 -0.008727 -0.039170 -0.408484 -0.687404 0.155809 0.202575 -0.757360 -0.738671 0.259362 0.226776 0.224486 0.213017 0.223748 0.239341 0.233081 0.227715 0.249826 0.264392 0.220703 0.246163 0.377327 0.00000 -1.18129965e-01 -2.23693368e-01 2.07597802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3003 -0.5686 0.5277 0.8318 -52.4572 -62.2968 -70.0434 2.5781 0.3254 -0.3348 9.1419 -0.6976 -8.4443 2.5781 0.3254 -0.3348 -16.7822 29.2946 13.1498 15.0991 14.7684 -8.6007 -0.6219 -0.4247 -0.8252 -7.8289 -1849.2494 -606.7249 -293.2439 51.1278 -10.7791 66.7739 -27.4409 27.1873 -5.5245 -381.6667 -375.9177 -163.9208 -29.5802 -11.2651 2.5290 0 -554.235113 7.007E-9 2.106E-5 6.7967919,-0.51868,-6.2781119,1.9167635,0.2419297,-0.2489285 C01 [X(C7H13N1O3)] -0.11813 -0.2236934 0.2075978 @ 0.000055529 -0.000035958 0.000000625 0.000034337 0.000027598 0.000024819 0.000022766 -0.000013336 0.000047736 -0.000017439 0.000043436 0.000015487 -0.000031586 -0.000022892 0.000026732 0.000008680 -0.000007943 -0.000018196 -0.000001964 0.000013513 0.000014216 -0.000054035 0.000019460 -0.000099279 -0.000018956 -0.000033526 0.000006835 0.000005673 0.000004342 -0.000018102 0.000005946 0.000019689 -0.000006643 0.000012126 -0.000001872 -0.000009586 -0.000002733 0.000000129 0.000004565 -0.000003627 0.000003766 0.000001791 0.000006766 0.000000412 0.000001613 -0.000004442 0.000003431 -0.000006849 -0.000000592 -0.000002629 -0.000002736 -0.000006257 -0.000007823 0.000004546 -0.000004673 -0.000003385 0.000012377 -0.000000835 -0.000001643 0.000001446 -0.000002857 -0.000008855 -0.000005526 -0.000003719 0.000001338 -0.000001668 -0.000001131 -0.000000920 0.000006995 0.000003023 0.000003668 -0.000001198 146.07979999999998 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254272 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8196.inp" -scrdir="/scratch/" chk=000254272-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 000254272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000134 0.000035 0.018643 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.515011e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.8191633470 136 316 136 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671654 0.000000 2.856767 2.325918 0.000000 1.487995 4.083836 3.200745 0.000000 1.461122 2.401106 2.502048 2.375789 0.000000 2.423360 3.065533 3.461304 3.720374 1.547193 0.000000 2.974445 3.813099 3.529280 4.418271 2.592395 1.543338 0.000000 2.461551 1.406648 1.245171 2.978577 1.533819 2.547675 3.085140 0.000000 2.298279 5.270171 3.960783 1.314160 3.533854 4.716652 5.141061 4.051729 0.000000 3.710773 6.190143 4.952586 2.394940 4.765425 6.080782 6.609036 5.113629 1.512705 0.000000 2.689124 6.059881 4.461639 2.505323 4.127804 4.941841 4.963214 4.708133 1.512984 2.616569 0.000000 2.108597 2.533193 3.237228 2.490668 1.106270 2.189735 3.539532 2.146544 3.774684 4.781066 4.648744 0.000000 2.631380 4.000337 4.392405 3.888387 2.147604 1.105951 2.184772 3.476913 4.794368 6.147629 4.950636 2.472533 0.000000 3.369672 2.760180 3.844138 4.501565 2.156977 1.105713 2.191649 2.785963 5.617230 6.895898 5.980325 2.470004 1.782704 0.000000 3.948911 4.630177 4.584987 5.420100 3.539693 2.187045 1.104609 4.097368 6.116976 7.603203 5.831984 4.361905 2.510057 2.543255 0.000000 3.429296 3.435653 3.016025 4.731405 2.896461 2.205445 1.105255 2.798110 5.469112 6.875001 5.355674 3.892973 3.113894 2.548770 1.785635 0.000000 2.642188 4.454374 3.627242 4.084753 2.840044 2.192558 1.103145 3.432736 4.550920 6.054918 4.111165 3.851703 2.552206 3.109299 1.790994 1.783650 0.000000 4.343956 6.608642 5.084325 3.127755 5.398462 6.725910 7.077433 5.494001 2.161725 1.106654 2.903782 5.545446 6.911533 7.547582 8.103653 7.212150 6.471644 0.000000 4.338818 7.113768 5.954376 3.141209 5.487071 6.688854 7.235928 6.036350 2.164774 1.106825 2.899403 5.442404 6.588889 7.547819 8.161390 7.624777 6.612448 1.781723 0.000000 3.955298 5.871815 4.962134 2.479678 4.725291 6.153936 6.882906 4.991487 2.166173 1.101777 3.541906 4.524670 6.258759 6.833216 7.896482 7.107632 6.488277 1.796522 1.797690 0.000000 2.555959 5.649202 3.835407 2.787547 3.878358 4.562766 4.301530 4.247767 2.157731 3.393420 1.104840 4.623759 4.753631 5.596213 5.186740 4.557617 3.405156 3.499425 3.883449 4.222423 0.000000 3.773404 7.021281 5.281353 3.387706 5.195547 6.037948 5.986612 5.665704 2.167404 2.677499 1.101911 5.683129 6.040486 7.075504 6.835452 6.327330 5.082626 2.662089 2.743585 3.751374 1.804458 0.000000 2.761264 6.393845 5.056074 2.898880 4.204869 4.757267 4.810111 5.089645 2.167330 3.303141 1.106305 4.681491 4.535342 5.834508 5.537052 5.409933 3.922804 3.804971 3.325989 4.160474 1.770644 1.796108 0.000000 4.412645 0.995496 2.405631 4.718892 3.275990 3.930355 4.438363 1.972860 5.815768 6.640842 6.595888 3.476437 4.924400 3.609189 5.245311 3.844300 5.059615 6.920971 7.633863 6.303541 6.106228 7.488606 7.046983 0.000000 C7H13NO3 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 0 146.07979999999998 AuxInfo=1/0/N:7,10,11,6,9,5,8,4,2,3,1/E:(2,3)/CRV:5.3,7.3,8.2,10.1/rA:24OOO1N2CCCC3C3CCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s6;s2s3s5;s4;s9;s9;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6377354 0.6340963 0.5372898 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= 4278 NPrTT= 21591 LenC2= 4035 LenP2D= 13864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.46D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.952633313189 -553.922295938269 0.030337374920 -554.114991856180 -0.192695917911 -554.084812028556 0.030179827624 -554.207617037641 -0.122805009085 -554.234355099886 -0.026738062245 -554.234673926676 -0.000318826790 -554.235044101459 -0.000370174783 -554.235051026261 -0.000006924802 -554.235051894191 -0.000000867931 -554.235107126110 -0.000055231919 -554.235107208234 -0.000000082124 -554.235107214666 -0.000000006433 -554.235107298434 -0.000000083767 -554.235107306680 -0.000000008247 -554.235107307541 -0.000000000861 -554.235107307570 -0.000000000029 -554.235107307581 -0.000000000011 -554.235107308 18 5.516627344717e+02 -2.576386403363e+03 8.306693982369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691298. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.33D-15 1.33D-09 XBig12= 1.55D+02 7.35D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 6.01D+01 1.95D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 7.23D-02 4.01D-02. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 2.56D-05 6.15D-04. 38 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 1.42D-09 3.93D-06. 4 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 8.61D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.359 -0.175 87.037 -8.597 1.281 78.416 194.314 -5.782 133.689 -31.808 3.944 143.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752S 2018-02-14T11:52:38.000+01:00 -18.81078 -18.79380 -18.76818 -14.03404 -10.03431 -9.96583 -9.94400 -9.90674 -9.89865 -9.89526 -9.88233 -1.01691 -0.96996 -0.93655 -0.81011 -0.71807 -0.66568 -0.64347 -0.63423 -0.57115 -0.52277 -0.48574 -0.45484 -0.43697 -0.41966 -0.40584 -0.39623 -0.39469 -0.38257 -0.36508 -0.35458 -0.35091 -0.34540 -0.33752 -0.32429 -0.31875 -0.30275 -0.29979 -0.29097 -0.27583 -0.23530 -0.22444 -0.20352 -0.05282 -0.03131 0.01982 0.03563 0.09108 0.10604 0.11309 0.11934 0.12732 0.12952 0.13366 0.14817 0.15034 0.16000 0.16523 0.16642 0.17342 0.18568 0.19515 0.19646 0.20400 0.20792 0.21658 0.24133 0.24673 0.26461 0.27056 0.28454 0.29671 0.30223 0.31532 0.32805 0.34570 0.35459 0.36917 0.37582 0.38022 0.42008 0.43238 0.43593 0.44937 0.47275 0.47631 0.49836 0.52463 0.54022 0.57605 0.62032 0.63991 0.65569 0.66704 0.67843 0.71131 0.77231 0.79200 0.81134 0.84408 0.85501 0.87599 0.89714 0.91883 0.91951 0.97056 1.00983 1.03664 1.04250 1.07842 1.08601 1.09080 1.11118 1.11371 1.14261 1.14818 1.17222 1.25606 1.25899 1.30839 1.35487 1.37110 1.60472 1.71882 1.74509 22.37781 22.42050 22.55663 22.60148 22.61667 22.63710 22.65124 31.48065 41.45182 41.52119 41.54205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.284548 -0.425390 -0.214598 -0.008699 -0.039041 -0.408476 -0.687415 0.155740 0.202555 -0.757368 -0.738695 0.259366 0.226765 0.224466 0.213023 0.223748 0.239334 0.233087 0.227721 0.249831 0.264395 0.220710 0.246167 0.377323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.284548 -0.048067 -0.214598 -0.008699 0.220325 0.042755 -0.011310 0.155740 0.202555 -0.046729 -0.007424 0.00000 -1.21701652e-01 2.16531257e-01 -2.12997863e-01 1.24359467e+02 -1.75001664e-01 8.70372145e+01 -8.59688618e+00 1.28148302e+00 7.84162332e+01 -6.6694 -4.3902 0.0010 0.0011 0.0012 5.4571 29.4642 47.9312 56.0694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9553 47.8972 56.0549 73.5422 90.6924 109.0695 168.3516 190.4756 208.8474 233.0692 276.8382 283.6614 324.4265 373.6726 438.5399 468.3282 494.8825 560.1332 577.1161 637.6634 700.8264 763.5600 809.2282 844.3535 866.5137 909.4598 956.0451 967.6917 973.1615 1024.4816 1058.6153 1069.3777 1084.0864 1099.6551 1141.9439 1240.1779 1257.6462 1269.2276 1286.2477 1329.6586 1357.4283 1381.3436 1392.4679 1395.7967 1451.4213 1453.8679 1455.7018 1461.2292 1468.1700 1474.4188 1485.3723 1614.5261 1679.3661 2976.6276 2987.8466 2990.1387 3003.9072 3024.1266 3055.1865 3060.1566 3069.9580 3083.0082 3100.6593 3107.6419 3111.7481 3514.4161 3.3008 4.9197 5.7650 2.5435 1.1068 3.1654 1.5139 1.2204 2.3263 2.7463 2.9347 2.7627 4.2668 2.7607 3.9378 3.0753 3.5847 3.8798 1.7870 2.4700 4.0817 1.4858 3.5418 2.8116 6.1530 2.4190 1.2820 1.7828 1.7624 2.5501 1.7219 1.7080 1.6621 2.9894 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