Gaussian 09 GINC-KIMIK2028 CBGUSER 000078562 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20153.inp" -scrdir="/scratch/" chk=000078562.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078562 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 13 9 25 6 6 10 11 5 6 14 7 8 9 15 12 16 13 17 18 19 20 21 22 13 23 24 1.3609 0.9726 1.2329 1.4144 1.4573 1.4615 1.4172 1.3971 1.0141 1.3841 1.3841 1.395 1.087 1.3947 1.0787 1.3951 1.0938 1.0939 1.0928 1.0942 1.094 1.094 1.3949 1.0862 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 10 5 5 6 4 4 7 2 2 3 5 5 9 5 5 12 1 1 7 3 3 3 17 17 18 3 3 3 20 20 21 8 8 13 9 9 12 1 3 3 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 25 10 11 11 6 14 14 7 8 8 3 4 4 9 15 15 12 16 16 7 13 13 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 108.9313 122.1298 122.1128 115.7574 127.6034 113.73 118.6667 119.1988 119.2257 121.5754 121.8031 124.2928 113.8943 119.2056 120.6713 120.1231 119.2225 125.8649 114.9125 120.012 119.9934 119.9946 108.8168 108.8118 111.2453 109.8472 109.0601 109.0473 110.4454 109.2936 109.4712 108.8543 108.7272 110.0372 119.9974 120.0981 119.9044 120.0045 120.3365 119.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 1 1 7 7 8 8 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 7 13 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 7 8 7 8 2 3 2 3 9 15 9 15 12 16 12 16 1 13 1 13 13 23 13 23 12 24 12 24 9 24 9 24 0.0097 -179.9984 -0.0058 178.9068 -179.9991 -1.0864 -120.4016 119.9283 -0.2271 59.592 -60.078 179.7666 -178.2345 62.0352 -58.5492 1.7718 -117.9584 121.4572 179.909 -0.0047 -0.0654 -179.9791 -1.1185 -180.0 178.8548 -0.0266 -179.9166 0.0612 -0.005 179.9728 179.9166 -0.2253 0.0049 179.8631 179.9872 -0.0047 0.0093 -179.9825 0.0047 179.9546 -179.8686 0.0813 -179.9777 0.0107 0.0142 -179.9975 -0.0142 179.9974 -179.9642 0.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4820 LenP2D= 16534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.55D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00864 0.00926 0.01060 0.01464 0.01484 0.01596 0.01722 0.02031 0.02155 0.02156 0.02158 0.02163 0.02185 0.02209 0.02219 0.02232 0.02280 0.04154 0.06974 0.07376 0.07527 0.07720 0.12757 0.13181 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16041 0.16355 0.16809 0.20462 0.22493 0.22851 0.23654 0.24132 0.24699 0.25009 0.25129 0.30667 0.33160 0.34304 0.34354 0.34370 0.34374 0.34618 0.34966 0.35220 0.35250 0.35626 0.36156 0.37356 0.39108 0.40824 0.42365 0.43009 0.44439 0.45300 0.46044 0.46565 0.47979 0.48974 0.51381 0.52705 0.59506 0.85947 RFO step: Lambda=-1.59186537D-06. 1 2 3 0.00257676 0.00000676 0.00000000 0.00000278 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.66274 1.86930 2.40087 2.65183 2.78088 2.77686 2.68768 2.66061 1.92777 2.69047 2.68266 2.66710 2.07913 2.66940 2.06005 2.66991 2.09202 2.09197 2.07937 2.08113 2.09775 2.09705 2.66338 2.07058 2.06568 1.93668 2.06297 2.15728 2.06294 2.22747 2.00415 2.05156 2.03447 2.15939 2.08933 2.13386 2.15577 1.99354 2.09429 2.09451 2.09438 2.07439 2.08288 2.12591 2.13376 2.03900 2.11042 1.93757 1.93715 1.88490 1.90013 1.90204 1.90143 1.89997 1.96240 1.95998 1.86745 1.86653 1.90275 2.13278 2.07241 2.07799 2.06515 2.08427 2.13377 -0.00046 3.14124 -0.00628 3.12837 3.13912 -0.00942 -2.08288 2.08445 0.00129 1.05512 -1.06073 3.13928 -3.11764 1.09948 -1.05419 0.02775 -2.03831 2.09120 3.14079 -0.00113 0.00366 -3.13826 -0.01020 3.13844 3.12684 -0.00771 3.14125 -0.00023 -0.00003 -3.14151 -3.14098 0.00117 0.00027 -3.14076 3.14147 -0.00023 -0.00024 3.14124 -0.00026 3.14144 3.14075 -0.00073 -3.14145 0.00005 0.00024 -3.14144 0.00000 -3.14150 3.14149 -0.00001 0.00001 0.00000 0.00009 0.00004 0.00002 0.00006 0.00008 -0.00001 0.00005 0.00005 0.00004 0.00018 0.00007 0.00018 0.00005 -0.00001 0.00006 0.00006 0.00003 0.00002 0.00008 0.00007 0.00011 0.00002 0.00006 -0.00008 -0.00011 0.00014 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00003 -0.00006 0.00003 0.00003 0.00007 -0.00010 -0.00002 0.00000 0.00002 -0.00010 0.00000 0.00005 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00017 0.00019 -0.00019 0.00018 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00017 -0.00020 0.00021 -0.00016 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00009 -0.00011 0.00036 -0.00010 0.00007 -0.00002 0.00037 -0.00007 0.00009 0.00029 0.00018 0.00018 -0.00002 0.00004 0.00012 0.00016 0.00017 0.00024 0.00012 0.00012 0.00009 0.00002 0.00012 0.00002 0.00022 -0.00060 0.00059 0.00001 -0.00008 0.00018 -0.00010 -0.00038 0.00045 -0.00007 -0.00039 -0.00003 0.00043 0.00020 0.00021 -0.00041 -0.00021 -0.00024 0.00045 0.00013 0.00005 -0.00017 0.00026 0.00045 -0.00016 -0.00020 -0.00016 -0.00021 -0.00052 0.00007 0.00006 0.00003 0.00004 0.00031 0.00031 -0.00019 -0.00013 -0.00007 0.00019 -0.00012 0.00000 0.00002 -0.00291 0.00268 -0.00344 0.00215 -0.00052 -0.00075 -0.00066 -0.00002 -0.00024 -0.00015 0.00082 0.00108 0.00057 0.00028 0.00055 0.00003 0.00006 0.00011 -0.00017 -0.00013 0.00238 -0.00329 0.00263 -0.00305 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00016 0.00004 0.00020 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00017 -0.00017 0.00004 0.00001 0.00005 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00044 -0.00012 0.00017 -0.00041 0.00015 0.00002 0.00010 -0.00054 0.00017 -0.00008 -0.00034 0.00002 -0.00012 0.00026 0.00003 -0.00016 -0.00009 -0.00011 -0.00028 -0.00012 -0.00002 0.00001 0.00011 -0.00013 0.00007 -0.00055 0.00060 -0.00052 -0.00008 -0.00002 -0.00015 0.00017 0.00042 -0.00054 0.00012 0.00068 0.00011 -0.00078 -0.00027 -0.00025 0.00052 0.00023 0.00051 -0.00074 -0.00008 -0.00018 0.00026 -0.00020 -0.00029 -0.00016 0.00026 0.00010 0.00030 0.00024 -0.00005 0.00011 0.00001 -0.00002 -0.00029 -0.00035 0.00025 0.00010 0.00002 -0.00019 0.00018 -0.00001 -0.00001 -0.00057 0.00146 -0.00034 0.00169 0.00085 0.00086 0.00075 0.00064 0.00064 0.00054 -0.00102 -0.00117 -0.00082 -0.00080 -0.00095 -0.00060 0.00051 0.00049 -0.00017 -0.00019 0.00135 -0.00071 0.00204 -0.00002 0.00004 0.00009 0.00006 0.00010 -0.00004 -0.00011 -0.00006 -0.00013 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00008 0.00006 0.00015 -0.00008 -0.00006 -0.00008 -0.00006 0.00008 0.00006 -0.00001 -0.00003 0.00005 -0.00003 0.00006 -0.00005 0.00005 0.00009 0.00008 -0.00017 0.00010 0.00001 -0.00005 0.00020 0.00006 0.00023 0.00007 -0.00004 0.00006 0.00006 -0.00003 0.00000 0.00009 0.00010 0.00014 -0.00001 0.00009 -0.00034 0.00000 0.00007 -0.00007 -0.00010 0.00003 0.00007 0.00004 -0.00009 0.00005 0.00029 0.00008 -0.00035 -0.00007 -0.00004 0.00011 0.00001 0.00027 -0.00028 0.00004 -0.00013 0.00009 0.00006 0.00016 -0.00031 0.00006 -0.00006 0.00009 -0.00028 0.00002 0.00016 0.00004 0.00003 0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00000 0.00005 -0.00001 0.00001 -0.00347 0.00415 -0.00378 0.00384 0.00033 0.00011 0.00009 0.00062 0.00040 0.00039 -0.00021 -0.00009 -0.00026 -0.00052 -0.00040 -0.00057 0.00057 0.00059 -0.00034 -0.00032 0.00374 -0.00400 0.00467 -0.00307 0.00005 0.00008 0.00003 0.00005 -0.00005 0.00005 -0.00002 0.00008 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00008 -0.00011 -0.00001 -0.00005 -0.00006 -0.00003 -0.00004 0.00004 0.00005 -0.00006 -0.00005 2.66279 1.86927 2.40093 2.65179 2.78092 2.77695 2.68776 2.66044 1.92787 2.69048 2.68261 2.66730 2.07918 2.66963 2.06012 2.66987 2.09209 2.09203 2.07934 2.08114 2.09784 2.09715 2.66352 2.07057 2.06577 1.93634 2.06297 2.15735 2.06287 2.22737 2.00418 2.05163 2.03450 2.15930 2.08938 2.13415 2.15584 1.99319 2.09422 2.09448 2.09448 2.07441 2.08315 2.12562 2.13380 2.03887 2.11052 1.93763 1.93731 1.88459 1.90019 1.90198 1.90152 1.89969 1.96242 1.96015 1.86749 1.86656 1.90277 2.13275 2.07247 2.07797 2.06510 2.08426 2.13383 -0.00046 3.14125 -0.00976 3.13251 3.13533 -0.00558 -2.08255 2.08456 0.00138 1.05574 -1.06034 3.13967 -3.11785 1.09939 -1.05445 0.02724 -2.03871 2.09064 3.14136 -0.00053 0.00332 -3.13858 -0.00646 3.13444 3.13150 -0.01078 3.14130 -0.00015 -0.00001 -3.14145 -3.14103 0.00123 0.00025 -3.14068 3.14149 -0.00023 -0.00025 3.14121 -0.00027 3.14153 3.14064 -0.00075 -3.14150 -0.00001 0.00021 -3.14148 0.00004 -3.14145 3.14143 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000066 0.009425 0.002578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.056352e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 13 9 25 6 6 10 11 5 6 14 7 8 9 15 12 16 13 17 18 19 20 21 22 13 23 24 1.4091 0.9892 1.2705 1.4033 1.4716 1.4695 1.4223 1.4079 1.0201 1.4237 1.4196 1.4114 1.1002 1.4126 1.0901 1.4129 1.1071 1.107 1.1004 1.1013 1.1101 1.1097 1.4094 1.0957 1.0931 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 6 6 10 5 5 6 4 4 7 2 2 3 5 5 9 5 5 12 1 1 7 3 3 3 17 17 18 3 3 3 20 20 21 8 8 13 9 9 12 1 3 3 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 25 10 11 11 6 14 14 7 8 8 3 4 4 9 15 15 12 16 16 7 13 13 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 110.9634 118.1992 123.603 118.1975 127.6246 114.8294 117.5455 116.5663 123.7238 119.7099 122.261 123.5162 114.2215 119.9941 120.0068 119.9991 118.8541 119.3404 121.8055 122.2553 116.8263 120.9184 111.0146 110.9906 107.9969 108.8693 108.979 108.9438 108.8603 112.4371 112.2988 106.9971 106.9444 109.0198 122.1994 118.7403 119.0603 118.3242 119.4196 122.2562 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 10 10 11 11 6 6 6 11 11 11 6 6 6 10 10 10 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 5 5 15 15 5 5 16 16 1 1 7 7 8 8 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 7 13 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 7 8 7 8 2 3 2 3 9 15 9 15 12 16 12 16 1 13 1 13 13 23 13 23 12 24 12 24 9 24 9 -0.0262 179.9798 -0.3599 179.2422 179.8581 -0.5399 -119.3401 119.4304 0.0737 60.454 -60.7756 179.8677 -178.6277 62.9957 -60.4008 1.5902 -116.7864 119.8172 179.9542 -0.0645 0.2096 -179.8092 -0.5842 179.8194 179.1545 -0.442 179.9802 -0.013 -0.0018 -179.995 -179.9652 0.0673 0.0155 -179.952 179.993 -0.0132 -0.0138 179.98 -0.0149 179.9914 179.9517 -0.0419 -179.992 0.0029 0.0139 -179.9912 0.0003 -179.9944 179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 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0.13606 0.23629 -0.30837 -0.13010 -0.01368 0.12135 0.00412 0.21394 -0.27809 0.29272 0.12284 -0.15023 0.00617 -0.00157 0.19375 0.13529 -0.18794 0.06491 0.51261 0.00841 0.24077 -0.35697 -0.23676 -0.45071 -0.66170 -1.03614 -0.33084 -1.16791 -0.24991 -0.25196 -0.36398 0.47332 -0.87982 -0.05555 -0.06575 -0.30097 0.28455 -0.81676 0.48699 -0.00327 -0.00110 -0.10603 0.19496 -0.35072 0.23843 -0.15098 0.09646 -0.09957 0.10323 0.08720 0.29289 -0.17119 -0.00728 -0.01840 -0.01412 0.06077 -0.02271 -0.01706 -0.05695 0.04521 -0.00456 -0.00997 -0.00170 -0.00920 0.00515 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13224 0.85949 0.94751 0.88122 1.17076 0.99632 1.31837 0.39288 0.18802 0.52491 1.13242 0.85929 0.96639 0.84222 1.30149 1.03834 1.07982 0.44321 0.21289 0.40424 1.15911 0.83122 0.81185 0.67405 0.93965 0.92790 1.23013 0.08935 0.03832 0.46677 1.15905 0.83119 0.81587 0.75023 0.96546 0.98439 1.19664 0.13772 0.16885 0.50508 1.17435 0.81402 0.77159 0.23942 0.82523 0.96278 0.81229 -0.11597 -0.21378 0.18360 1.17442 0.81445 0.78879 0.10885 0.85032 0.87075 0.80025 0.09275 0.05418 0.15348 1.17416 0.81412 0.73443 0.54464 0.91577 0.91452 0.86985 0.17496 0.21664 0.30710 1.17424 0.81409 0.74736 0.53646 0.95265 0.92872 0.79232 0.05044 0.13048 0.23803 1.17439 0.81401 0.77985 0.25016 0.86047 0.89211 0.81229 -0.02547 -0.08536 0.18527 1.17422 0.81439 0.73513 0.69231 0.79918 0.95494 0.95082 0.09975 0.22645 0.19188 1.17421 0.81438 0.73435 0.70584 0.96817 0.78780 0.95416 0.25314 0.08055 0.20226 1.17440 0.81407 0.75649 0.52181 0.92976 0.94501 0.74240 -0.05666 0.11985 0.24828 1.17428 0.81415 0.74682 0.52051 0.94883 0.89864 0.81124 0.16984 0.05591 0.25681 0.50442 0.18105 0.51958 0.26819 0.50959 0.17166 0.51791 0.25625 0.51787 0.25631 0.50785 0.20864 0.51379 0.23848 0.51734 0.24709 0.51733 0.24772 0.52043 0.24663 0.51547 0.23438 0.49520 0.15513 -3.0213 5.1565 0.0171 5.9765 -72.5200 -67.0610 -80.8373 -7.9289 -0.0234 -0.0742 0.9528 6.4118 -7.3646 -7.9289 -0.0234 -0.0742 -80.3997 17.9684 -0.0531 32.3294 7.0185 0.0647 0.3756 -1.0151 0.0450 -0.2769 -3394.8959 -631.7874 -95.1573 -95.4826 0.1779 46.1351 -0.6714 -0.0605 -0.0242 -613.5304 -614.4321 -143.4071 0.2669 -0.5312 10.6525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725244 0.000000 7.213798 2.342361 0.000000 4.890751 2.360469 2.360645 0.000000 3.761025 2.978510 3.731401 1.422261 0.000000 6.229957 1.270486 1.403290 1.407932 2.539690 0.000000 2.469842 4.379877 4.754593 2.420964 1.423733 3.771322 0.000000 4.241059 2.892058 4.452188 2.505994 1.419603 3.070633 2.458795 0.000000 1.409060 5.371010 6.084088 3.724185 2.455204 4.984117 1.411367 2.832878 0.000000 8.608028 2.785737 1.471577 3.717970 4.995331 2.467061 6.138612 5.458386 7.418311 0.000000 7.164945 3.696104 1.469452 2.794832 4.195835 2.531985 4.839623 5.249741 6.247303 2.523560 0.000000 3.691197 4.256510 5.848762 3.770209 2.438466 4.477748 2.806903 1.412586 2.423249 6.869816 6.560741 0.000000 2.403842 5.339841 6.563298 4.269253 2.849133 5.288389 2.457088 2.470542 1.412856 7.751316 7.008253 1.409401 0.000000 4.869633 3.243265 2.483940 1.020133 2.069302 2.085993 2.511545 3.376495 3.920091 3.952298 2.328180 4.507661 4.750473 0.000000 2.723956 4.893688 4.734273 2.629505 2.191863 4.035109 1.100226 3.456392 2.180650 6.190794 4.481256 3.907117 3.450953 2.267502 0.000000 5.331183 2.171774 4.170124 2.753235 2.172614 2.777172 3.443065 1.090131 3.922968 4.925273 5.225614 2.192478 3.462359 3.751999 4.352228 0.000000 9.181678 3.545071 2.135302 4.356825 5.651313 3.203022 6.734077 6.157623 8.030970 1.107051 2.827312 7.557223 8.408148 4.486036 6.716757 5.643512 0.000000 9.193340 3.542425 2.134980 4.363859 5.657201 3.203290 6.744247 6.158022 8.040009 1.107021 2.829244 7.558146 8.413097 4.499558 6.730497 5.639432 1.801042 0.000000 8.696703 2.257132 2.092108 3.880248 4.960089 2.481958 6.248160 5.130737 7.414818 1.100357 3.429643 6.510381 7.545158 4.368962 6.488498 4.415218 1.796854 1.796436 0.000000 8.233956 4.444198 2.101996 3.874081 5.285207 3.414447 5.934483 6.289830 7.343753 2.533841 1.101289 7.625623 8.106280 3.423887 5.530930 6.178331 2.584722 2.568316 3.604396 0.000000 6.800973 4.100798 2.153309 2.844262 4.130011 2.908169 4.588443 5.281921 5.978826 3.261048 1.110083 6.513739 6.833689 2.210850 4.125520 5.388708 3.307185 3.774747 4.094088 1.777601 0.000000 6.768275 4.085797 2.151331 2.816057 4.096713 2.889369 4.555591 5.247583 5.944145 3.278275 1.109713 6.477182 6.796807 2.189251 4.097171 5.357268 3.789064 3.340646 4.105913 1.776698 1.807394 0.000000 4.566221 4.685966 6.556689 4.662581 3.427254 5.155859 3.902604 2.164354 3.415962 7.426557 7.413342 1.095703 2.164991 5.482108 5.002820 2.514218 8.120817 8.118709 6.923660 8.447028 7.418246 7.381560 0.000000 2.603643 6.359815 7.654485 5.361625 3.942104 6.369387 3.440044 3.468599 2.169858 8.827909 8.091730 2.196767 1.093110 5.817795 4.342055 4.378768 9.483385 9.488161 8.587423 9.191006 7.894343 7.856880 2.525236 0.000000 0.989191 6.910497 7.070302 4.849497 3.944616 6.244802 2.530628 4.710818 1.990300 8.512509 6.823142 4.409833 3.245743 4.622290 2.358488 5.784842 9.042461 9.056569 8.725953 7.851767 6.401688 6.372354 5.368932 3.575538 0.000000 1.9512748 0.3738168 0.3150027 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4807 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.026257347739 -608.939401780752 0.086855566987 -609.217263224596 -0.277861443844 -609.267648849895 -0.050385625299 -609.324289108849 -0.056640258954 -609.328047402437 -0.003758293588 -609.328510237433 -0.000462834996 -609.328554784137 -0.000044546704 -609.328558517670 -0.000003733533 -609.328592341424 -0.000033823754 -609.328592440224 -0.000000098800 -609.328592592089 -0.000000151865 -609.328592663810 -0.000000071721 -609.328592674541 -0.000000010731 -609.328592675061 -0.000000000520 -609.328592675077 -0.000000000016 -609.328592675088 -0.000000000010 -609.328592675 17 6.072379870339e+02 -2.963918989458e+03 9.767398237303e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18866036e+00 2.02874100e+00 6.71092633e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031352706 0.008476596 -0.000086024 -0.002475253 -0.048436636 0.000465501 0.010202159 -0.000020015 0.001216594 0.006010607 0.014134712 0.000742635 -0.039362346 -0.006921986 -0.000035126 -0.019449107 0.037594725 -0.002172187 0.003347768 0.012311130 -0.000088043 0.013510704 -0.036198074 0.000432759 -0.014724534 -0.012389589 0.000086930 0.005790023 -0.003018727 0.000179376 0.004324523 -0.006999508 -0.000218251 0.004714233 0.005093486 0.000055555 0.020590184 -0.009610498 -0.000041606 -0.003374222 0.004594543 -0.000002966 -0.002554852 0.008550857 -0.000038708 -0.013485526 0.004158180 -0.000167503 -0.008092956 -0.000009533 -0.006070371 -0.008255511 -0.000250203 0.005878100 0.003791782 -0.004281478 -0.000042609 -0.003173582 0.001241913 0.000059051 0.001863286 0.009946408 -0.007213068 0.002087293 0.009222651 0.007157389 0.001374837 -0.005358791 0.000014547 0.006391810 0.002010884 -0.000025089 -0.000404027 0.016158953 -0.000086884 0.048436636 0.012130759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.343370991621 -609.343411282870 -0.000040291249 -609.343410663004 0.000000619866 -609.343411506206 -0.000000843202 -609.343411552858 -0.000000046652 -609.343411568299 -0.000000015441 -609.343411569111 -0.000000000811 -609.343411569140 -0.000000000029 -609.343411569135 0.000000000005 -609.343411569 9 6.064176470643e+02 -2.941917024899e+03 9.662499717092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.790193 -18.724550 -14.038715 -14.034352 -10.025027 -9.965909 -9.955141 -9.950839 -9.925126 -9.907950 -9.900715 -9.892961 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0.939995 0.953844 0.989494 1.011999 1.016867 1.022207 1.053855 1.059043 1.073546 1.089026 1.121037 1.149695 1.170620 1.186894 1.275908 1.287878 1.357280 1.395192 1.440913 1.488185 1.712180 1.719987 22.273465 22.398677 22.516314 22.543596 22.558561 22.571417 22.654949 22.684021 22.778034 31.483881 31.524081 41.519889 41.564992 29.117029 29.117744 22.044861 22.047433 15.960216 15.957458 15.957614 15.957886 15.957784 15.953899 15.955970 15.954857 15.954491 2.579998 2.287345 2.223144 1.911926 1.610261 1.631446 1.537728 1.723329 1.650745 1.535933 1.644970 1.689255 1.396808 1.576768 1.609926 1.286591 1.033518 1.474978 1.532392 1.216531 1.130026 1.331750 1.106101 1.741681 1.403732 1.553216 1.802628 1.528789 1.974686 1.585892 1.462614 2.399427 1.856138 1.667457 1.573852 1.565081 1.679275 2.185460 1.397747 1.319081 1.554751 1.493866 1.167264 1.351994 1.811593 1.692328 0.987752 1.092181 1.386189 1.533041 1.414803 1.622490 1.902584 0.679660 1.964583 1.700641 1.062854 1.685580 1.266325 1.854697 1.989964 1.283130 1.499968 1.342106 1.918184 1.256824 1.270310 1.660614 1.375960 2.025071 2.031267 2.172613 1.640168 1.396949 2.440457 1.860960 1.686564 1.516637 1.964147 2.140675 1.486025 2.583692 1.483576 2.491427 2.704523 2.495331 2.440690 2.151391 2.179914 2.772857 2.305227 2.503851 2.085662 2.406022 2.578114 2.673957 2.600827 2.558902 2.655078 2.721603 2.733235 2.883792 3.000603 2.858163 2.942820 2.906753 2.893016 2.711655 2.922355 2.503658 2.615116 2.781238 2.771121 2.869141 2.772906 2.555499 2.770264 2.743616 2.629660 2.594881 2.912409 2.710114 2.964863 3.574705 3.354706 3.810193 5.068032 5.060280 57.409322 57.394833 57.392744 57.404799 57.394396 57.407219 57.394302 57.397033 57.382380 80.071429 80.072224 105.845647 105.845572 6.064176470643D+02 PT735.100S 2017-06-13T09:21:38.000+02:00 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.411720 -0.280299 -0.168357 -0.514479 0.546476 0.291768 -0.666168 -0.364802 0.342281 -0.639069 -0.674865 -0.195416 -0.397030 0.314524 0.212233 0.318743 0.225843 0.225822 0.283507 0.247722 0.235569 0.234950 0.232933 0.250156 0.349677 0.00000 -9.96591 -9.95514 -9.95084 -9.92513 -9.90795 -9.90072 -9.89296 -9.88610 -0.96708 -0.95707 -0.86683 -0.84983 -0.76419 -0.68377 -0.67025 -0.66802 -0.63206 -0.57028 -0.56156 -0.52222 -0.49971 -0.48266 -0.44900 -0.43849 -0.43402 -0.42085 -0.39728 -0.37958 -0.37629 -0.37376 -0.37044 -0.35870 -0.34761 -0.34006 -0.32763 -0.31186 -0.30237 -0.29904 -0.25467 -0.20829 -0.20440 -0.20205 -0.18126 -0.03515 -0.02103 0.02231 0.02916 0.04148 0.06633 0.07986 0.08894 0.10560 0.11392 0.12060 0.13318 0.14966 0.15168 0.15785 0.16502 0.17210 0.18283 0.18732 0.19608 0.20052 0.22434 0.23277 0.23771 0.26763 0.27514 0.27644 0.28759 0.28795 0.29629 0.30166 0.31769 0.32139 0.33309 0.34055 0.35565 0.36172 0.37248 0.37519 0.39366 0.39799 0.40384 0.40624 0.42396 0.42524 0.43671 0.44571 0.47980 0.48730 0.50793 0.52034 0.53048 0.57517 0.58849 0.61824 0.63337 0.63737 0.65324 0.66124 0.68617 0.70209 0.70434 0.72578 0.79987 0.80576 0.81669 0.83498 0.87261 0.88484 0.89796 0.92411 0.94000 0.95384 0.98949 1.01200 1.01687 1.02221 1.05385 1.05904 1.07355 1.08903 1.12104 1.14970 1.17062 1.18689 1.27591 1.28788 1.35728 1.39519 1.44091 1.48819 1.71218 1.71999 22.27347 22.39868 22.51631 22.54360 22.55856 22.57142 22.65495 22.68402 22.77803 31.48388 31.52408 41.51989 41.56499 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 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 -18.79019 -18.72455 -14.03871 -14.03435 -10.02503 -9.96591 -9.95514 -9.95084 -9.92513 -9.90795 -9.90072 -9.89296 -9.88610 -0.96708 -0.95707 -0.86683 -0.84983 -0.76419 -0.68377 -0.67025 -0.66802 -0.63206 -0.57028 -0.56156 -0.52222 -0.49971 -0.48266 -0.44900 -0.43849 -0.43402 -0.42085 -0.39728 -0.37958 -0.37629 -0.37376 -0.37044 -0.35870 -0.34761 -0.34006 -0.32763 -0.31186 -0.30237 -0.29904 -0.25467 -0.20829 -0.20440 -0.20205 -0.18126 -0.03515 -0.02103 0.02231 0.02916 0.04148 0.06633 0.07986 0.08894 0.10560 0.11392 0.12060 0.13318 0.14966 0.15168 0.15785 0.16502 0.17210 0.18283 0.18732 0.19608 0.20052 0.22434 0.23277 0.23771 0.26763 0.27514 0.27644 0.28759 0.28795 0.29629 0.30166 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85944 0.94895 0.89998 1.14502 0.98678 1.32040 0.40709 0.20391 0.53619 1.13249 0.85923 0.96860 0.86091 1.29763 1.00921 1.08290 0.45640 0.22746 0.41716 1.15912 0.83123 0.81285 0.67996 0.94179 0.92686 1.22211 0.09167 0.04465 0.45490 1.15908 0.83119 0.81596 0.75697 0.95967 0.98012 1.19388 0.13634 0.17492 0.50211 1.17442 0.81410 0.76876 0.29462 0.81313 0.94785 0.80008 -0.11467 -0.22488 0.19298 1.17447 0.81445 0.78964 0.12667 0.84287 0.86206 0.79165 0.09248 0.04264 0.16112 1.17424 0.81416 0.73430 0.56076 0.90020 0.90336 0.85769 0.16780 0.20441 0.31159 1.17432 0.81413 0.74760 0.55618 0.94059 0.90887 0.78747 0.06814 0.13530 0.24375 1.17448 0.81403 0.77753 0.30376 0.84837 0.86868 0.80496 -0.04074 -0.08271 0.19519 1.17425 0.81440 0.73233 0.70337 0.80342 0.94087 0.94328 0.10405 0.21246 0.20231 1.17424 0.81443 0.73128 0.71406 0.96405 0.78092 0.94690 0.25365 0.08193 0.20936 1.17443 0.81412 0.75630 0.52773 0.91704 0.93987 0.74301 -0.06780 0.11301 0.25107 1.17432 0.81417 0.74747 0.54025 0.94319 0.88934 0.80364 0.15643 0.05989 0.25819 0.50086 0.17939 0.51409 0.28177 0.50469 0.18368 0.51198 0.26400 0.51198 0.26393 0.50261 0.20705 0.51088 0.23958 0.51035 0.25456 0.51044 0.25453 0.51582 0.25893 0.51124 0.23836 0.48643 0.16536 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.440054 -0.311995 -0.165144 -0.510234 0.533606 0.301963 -0.628504 -0.376347 0.336441 -0.630727 -0.670821 -0.168775 -0.386898 0.319754 0.204133 0.311632 0.224022 0.224090 0.290339 0.249544 0.235087 0.235026 0.225251 0.250399 0.348214 0.00000 -1.24003499e+00 2.11425328e+00 1.09378616e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1519 5.3739 0.0028 6.2300 -72.0302 -66.9786 -81.4875 -8.6184 -0.0192 -0.0546 1.4686 6.5202 -7.9887 -8.6184 -0.0192 -0.0546 -79.9652 23.5043 -0.0219 32.8462 10.5344 0.0588 -0.0872 -0.1622 0.0276 -0.2233 -3457.8610 -652.7544 -96.8182 -90.5108 -0.5978 53.6729 -0.6233 -0.3824 -0.1717 -624.4522 -632.8808 -148.5327 0.0145 -0.5537 13.5637 0 -609.3434116 7.893E-9 1.297E-4 1.0918574,4.8475745,-5.939432,-6.407587,-0.0142615,-0.040597 C01 [X(C9H12N2O2)] -1.240035 2.1142533 0.0010938 @ 0.000090888 -0.000021591 0.000001688 -0.000015103 -0.000090591 0.000369977 0.000062222 0.000018194 0.000199588 -0.000073884 0.000024332 0.000189824 0.000037572 -0.000077630 0.000035254 0.000011344 -0.000027132 -0.000928164 -0.000143835 0.000041463 -0.000004877 -0.000157897 0.000069245 0.000011564 0.000071130 -0.000029287 -0.000007891 0.000014753 0.000053584 0.000086673 -0.000001636 0.000035795 0.000052584 0.000062296 -0.000082790 0.000006788 0.000096245 0.000088927 -0.000001825 -0.000003670 0.000051897 0.000049456 -0.000019334 0.000064279 0.000004995 -0.000004062 -0.000060207 -0.000011698 -0.000036284 -0.000021220 -0.000054759 -0.000064935 -0.000008145 0.000034897 0.000055138 -0.000019405 -0.000018099 -0.000040953 -0.000054653 -0.000001563 0.000020994 0.000025168 -0.000071363 0.000009264 0.000046435 0.000063484 0.000013608 -0.000009918 -0.000004383 0.000057674 -0.000004385 -0.000002480 -0.000041535 -0.000012366 0.000000329 168.10849999999994 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078562 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15003.inp" -scrdir="/scratch/" chk=000078562-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078562 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000928 0.000130 0.070288 0.014660 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.837611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.9060173173 154 360 154 48 48 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 25 25 25 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 0 168.10849999999994 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725243 0.000000 7.213797 2.342361 0.000000 4.890752 2.360469 2.360644 0.000000 3.761026 2.978509 3.731400 1.422261 0.000000 6.229956 1.270486 1.403289 1.407931 2.539690 0.000000 2.469842 4.379876 4.754593 2.420964 1.423733 3.771321 0.000000 4.241060 2.892058 4.452187 2.505994 1.419603 3.070632 2.458795 0.000000 1.409060 5.371010 6.084088 3.724186 2.455204 4.984117 1.411367 2.832878 0.000000 8.608027 2.785737 1.471576 3.717969 4.995330 2.467060 6.138611 5.458385 7.418310 0.000000 7.164945 3.696104 1.469452 2.794831 4.195834 2.531985 4.839623 5.249741 6.247303 2.523560 0.000000 3.691197 4.256510 5.848762 3.770209 2.438467 4.477748 2.806903 1.412586 2.423249 6.869815 6.560741 0.000000 2.403843 5.339840 6.563297 4.269253 2.849133 5.288389 2.457087 2.470542 1.412855 7.751315 7.008252 1.409400 0.000000 4.869633 3.243265 2.483939 1.020133 2.069302 2.085992 2.511545 3.376495 3.920092 3.952297 2.328180 4.507661 4.750473 0.000000 2.723956 4.893688 4.734273 2.629505 2.191863 4.035108 1.100227 3.456392 2.180651 6.190793 4.481256 3.907118 3.450954 2.267502 0.000000 5.331183 2.171774 4.170124 2.753235 2.172614 2.777172 3.443065 1.090131 3.922968 4.925273 5.225613 2.192478 3.462359 3.751999 4.352228 0.000000 9.181678 3.545071 2.135303 4.356824 5.651313 3.203022 6.734077 6.157623 8.030970 1.107051 2.827312 7.557223 8.408148 4.486035 6.716757 5.643512 0.000000 9.193339 3.542425 2.134980 4.363859 5.657201 3.203290 6.744247 6.158021 8.040009 1.107021 2.829243 7.558146 8.413096 4.499558 6.730497 5.639432 1.801042 0.000000 8.696704 2.257132 2.092108 3.880248 4.960089 2.481958 6.248160 5.130737 7.414819 1.100357 3.429644 6.510381 7.545158 4.368962 6.488498 4.415218 1.796854 1.796436 0.000000 8.233955 4.444198 2.101995 3.874081 5.285206 3.414446 5.934482 6.289829 7.343753 2.533840 1.101289 7.625622 8.106280 3.423886 5.530929 6.178330 2.584721 2.568315 3.604396 0.000000 6.800973 4.100798 2.153309 2.844262 4.130011 2.908169 4.588443 5.281921 5.978826 3.261048 1.110083 6.513739 6.833689 2.210849 4.125519 5.388708 3.307185 3.774746 4.094089 1.777600 0.000000 6.768275 4.085797 2.151331 2.816057 4.096712 2.889369 4.555591 5.247583 5.944145 3.278276 1.109714 6.477182 6.796807 2.189251 4.097170 5.357268 3.789065 3.340646 4.105914 1.776698 1.807394 0.000000 4.566222 4.685966 6.556689 4.662582 3.427254 5.155859 3.902604 2.164354 3.415962 7.426557 7.413342 1.095703 2.164991 5.482109 5.002821 2.514219 8.120817 8.118709 6.923660 8.447027 7.418247 7.381560 0.000000 2.603643 6.359815 7.654485 5.361626 3.942104 6.369387 3.440044 3.468599 2.169858 8.827908 8.091729 2.196767 1.093110 5.817795 4.342056 4.378768 9.483385 9.488161 8.587423 9.191005 7.894343 7.856880 2.525236 0.000000 0.989190 6.910497 7.070302 4.849497 3.944616 6.244802 2.530629 4.710819 1.990300 8.512509 6.823142 4.409833 3.245743 4.622290 2.358488 5.784842 9.042461 9.056569 8.725954 7.851768 6.401689 6.372354 5.368932 3.575538 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:10,11,12,8,13,7,5,9,6,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25OO1NNC3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s5;s1s7;s3;s3;s8;s9s12;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9512747 0.3738169 0.3150028 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= 5253 NPrTT= 26874 LenC2= 4807 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.052273646950 -608.907573996616 0.144699650334 -609.230264893441 -0.322690896825 -609.292408561223 -0.062143667782 -609.337561775789 -0.045153214567 -609.342796669605 -0.005234893816 -609.343367166061 -0.000570496456 -609.343412619652 -0.000045453591 -609.343418835402 -0.000006215750 -609.343413153656 0.000005681746 -609.343413028303 0.000000125353 -609.343413409519 -0.000000381216 -609.343413466183 -0.000000056663 -609.343413493022 -0.000000026840 -609.343413494895 -0.000000001873 -609.343413494906 -0.000000000011 -609.343413494917 -0.000000000011 -609.343413495 17 6.064176383410e+02 -2.941917050497e+03 9.662499813434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 3.45D+02 1.34D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 8.73D+01 1.91D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 4.07D-01 6.47D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.82D-04 1.71D-03. 52 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 2.50D-08 3.25D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.34D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.54D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.38D-15 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.449 3.729 126.797 0.044 0.177 58.683 305.382 1.002 263.270 0.025 0.413 87.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.200S 2017-06-13T09:25:18.000+02:00 -18.79019 -18.72455 -14.03871 -14.03435 -10.02503 -9.96591 -9.95514 -9.95084 -9.92513 -9.90795 -9.90072 -9.89296 -9.88610 -0.96708 -0.95707 -0.86683 -0.84983 -0.76419 -0.68377 -0.67025 -0.66802 -0.63206 -0.57028 -0.56156 -0.52222 -0.49971 -0.48266 -0.44900 -0.43849 -0.43402 -0.42085 -0.39728 -0.37958 -0.37629 -0.37376 -0.37044 -0.35870 -0.34761 -0.34006 -0.32763 -0.31186 -0.30237 -0.29904 -0.25467 -0.20829 -0.20440 -0.20205 -0.18126 -0.03515 -0.02103 0.02231 0.02916 0.04148 0.06633 0.07986 0.08894 0.10560 0.11392 0.12060 0.13318 0.14966 0.15168 0.15785 0.16502 0.17210 0.18283 0.18732 0.19608 0.20052 0.22434 0.23277 0.23771 0.26763 0.27514 0.27644 0.28759 0.28795 0.29629 0.30166 0.31769 0.32139 0.33309 0.34055 0.35565 0.36172 0.37248 0.37519 0.39366 0.39799 0.40384 0.40624 0.42396 0.42524 0.43671 0.44571 0.47980 0.48730 0.50793 0.52034 0.53048 0.57517 0.58849 0.61824 0.63337 0.63737 0.65324 0.66124 0.68617 0.70209 0.70434 0.72578 0.79987 0.80576 0.81669 0.83498 0.87261 0.88484 0.89796 0.92411 0.93999 0.95384 0.98949 1.01200 1.01687 1.02221 1.05385 1.05904 1.07355 1.08903 1.12104 1.14969 1.17062 1.18689 1.27591 1.28788 1.35728 1.39519 1.44091 1.48819 1.71218 1.71999 22.27347 22.39868 22.51631 22.54360 22.55856 22.57142 22.65495 22.68402 22.77803 31.48388 31.52408 41.51989 41.56499 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.440054 -0.311996 -0.165147 -0.510231 0.533600 0.301965 -0.628506 -0.376352 0.336442 -0.630721 -0.670822 -0.168774 -0.386896 0.319753 0.204135 0.311634 0.224021 0.224089 0.290338 0.249545 0.235088 0.235027 0.225250 0.250399 0.348214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.091840 -0.311996 -0.165147 -0.190478 0.533600 0.301965 -0.424370 -0.064718 0.336442 0.107727 0.048837 0.056476 -0.136497 0.00000 1.24928092e+00 2.10879933e+00 -2.04386547e-04 1.84449034e+02 3.72903174e+00 1.26796712e+02 4.43367387e-02 1.77468995e-01 5.86829967e+01 -0.0009 -0.0008 -0.0003 0.8462 7.7712 10.8360 30.1625 57.9346 72.3077 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 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 28.6650 57.7952 72.2602 114.0372 118.9493 157.1741 205.1574 226.2136 253.1783 259.8575 265.7804 330.1361 376.0207 422.5901 435.6699 447.2354 516.0358 533.7132 595.9529 611.2483 632.0059 683.6534 703.0940 757.6081 788.3827 826.4481 854.2862 902.9006 929.3530 979.7947 986.9548 1021.5161 1059.0259 1078.2838 1094.3267 1135.8963 1136.3689 1160.9023 1170.2292 1203.8942 1258.1589 1298.2061 1313.2148 1343.0282 1387.3954 1419.5007 1425.7210 1447.5956 1480.3331 1482.0193 1493.8652 1495.8755 1502.4925 1527.2484 1613.7808 1621.7018 1628.6096 2936.4472 2966.5590 3003.3049 3040.2269 3088.6719 3098.4951 3118.0928 3141.0152 3178.8734 3204.4744 3552.2033 3581.6677 3.0005 3.9564 1.7387 2.2592 4.1748 1.1658 2.3946 4.2515 4.2834 3.2879 5.7729 1.1381 3.9279 3.8191 3.5109 2.7579 7.3735 1.2866 5.5492 4.0242 5.7339 2.0389 11.0573 6.8750 1.2579 2.0543 6.3489 1.3728 3.6930 6.0439 1.3006 2.2672 1.4214 1.5841 1.2356 1.3387 1.5180 1.9682 1.1106 1.5106 5.4754 2.1691 1.7465 2.6504 5.3990 1.1554 3.1097 1.1940 1.0464 1.0964 1.0482 1.1705 2.7123 2.0964 6.6882 5.8082 4.3436 1.0385 1.0366 1.1018 1.1024 1.0909 1.0940 1.0963 1.0889 1.0953 1.0948 1.0753 1.0660 0.0015 0.0078 0.0053 0.0173 0.0348 0.0170 0.0594 0.1282 0.1618 0.1308 0.2403 0.0731 0.3272 0.4018 0.3926 0.3250 1.1569 0.2159 1.1612 0.8859 1.3494 0.5615 3.2205 2.3249 0.4606 0.8267 2.7299 0.6594 1.8793 3.4185 0.7464 1.3939 0.9393 1.0852 0.8718 1.0177 1.1549 1.5628 0.8961 1.2899 5.1066 2.1539 1.7745 2.8167 6.1230 1.3717 3.7242 1.4742 1.3510 1.4188 1.3782 1.5431 3.6076 2.8811 10.2624 8.9998 6.7880 5.2761 5.3749 5.8551 6.0037 6.1315 6.1884 6.2800 6.3295 6.5212 6.6235 7.9939 8.0569 0.2690 0.0358 6.8859 1.6276 1.3295 0.0057 1.3146 3.5780 2.6735 3.7423 2.2935 140.1328 28.3005 14.8851 2.7941 20.5643 3.6337 50.3880 5.7976 7.6502 0.9862 31.1670 19.1515 8.3185 14.0923 96.4275 2.8549 5.0833 36.2932 1.5258 5.4542 32.9597 19.2325 34.1135 0.0544 9.7175 163.5027 262.7751 13.2555 85.9970 6.9866 30.5502 10.8106 41.0365 223.2847 43.2288 161.5638 39.4072 24.2437 28.4351 11.2122 205.6817 124.7641 185.7639 232.3972 57.4915 260.0722 54.8632 100.3659 41.6679 45.4660 20.3801 17.7790 0.8052 14.8563 5.6756 10.0477 9.4753 27.3496 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.24 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.18 0.00 0.00 -0.15 -0.03 0.14 0.11 0.03 -0.13 0.11 0.00 0.00 0.27 0.00 -0.01 -0.54 0.21 0.14 -0.20 -0.21 -0.14 -0.19 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.40 0.00 0.00 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