Gaussian 09 GINC-KIMIK2067 CBGUSER 000270206 EM64L-G09RevD.01 17-Mar-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 260.1607999999998 0 1 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7865.inp" -scrdir="/scratch/" chk=000270206.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270206 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 16 16 16 16 14 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 14 20 10 29 6 6 7 15 11 9 10 12 13 15 11 21 16 17 18 22 19 23 18 19 24 17 25 26 27 28 30 31 32 1.373 1.4489 1.3667 0.995 1.2218 1.2194 1.4179 1.3011 1.4735 1.4057 1.426 1.4048 1.4132 1.4731 1.4033 1.1013 1.4059 1.4065 1.3958 1.0911 1.387 1.0951 1.4022 1.412 1.1062 1.3893 1.088 1.0967 1.0842 1.0883 1.0936 1.0936 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 14 10 7 3 3 4 5 5 9 12 12 13 7 7 11 2 2 7 6 6 9 8 8 18 8 8 19 1 1 18 5 5 8 10 10 17 11 11 16 12 12 14 13 13 14 1 1 1 30 30 31 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 29 15 4 11 11 9 10 10 13 15 15 11 21 21 7 16 16 9 17 17 18 22 22 19 23 23 18 19 19 8 24 24 17 25 25 16 26 26 14 27 27 14 28 28 30 31 32 31 32 32 118.123 112.3381 123.608 124.7224 117.3748 117.9028 114.5764 128.1756 117.248 119.3818 118.9148 121.7034 120.3196 119.5937 120.0867 116.6248 121.1455 122.2297 119.3486 119.1382 121.5131 121.0093 120.0128 118.9779 120.6553 119.2748 120.0699 125.5722 112.6858 121.742 119.4334 125.855 114.7116 119.3869 120.4271 120.1859 119.3027 119.6769 121.0204 118.4346 120.0075 121.5579 118.7772 121.7411 119.4817 110.3338 110.3335 101.6834 112.0841 110.9721 110.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 20 20 14 14 14 29 29 15 15 7 7 3 3 4 4 5 5 10 10 5 5 9 9 13 13 15 15 12 12 15 15 12 12 13 13 7 7 21 21 2 2 7 7 6 6 9 9 8 8 22 22 8 8 23 23 1 1 19 19 1 1 18 18 10 10 25 25 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 14 14 20 20 20 10 10 7 7 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 17 17 17 17 18 19 30 31 32 7 16 9 10 8 24 9 17 9 17 11 21 11 21 2 16 2 16 18 22 18 22 19 23 19 23 5 24 5 24 6 17 6 17 17 25 17 25 16 26 16 26 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 11 26 11 26 0.0021 -179.9983 62.1967 -62.2006 179.998 -179.9667 0.0326 179.8917 -0.1281 179.9995 -0.0065 -179.9861 0.0155 0.0136 -179.9847 179.9887 -0.0092 0.0063 -179.9917 0.018 -179.9813 179.9977 -0.0016 0.0001 -179.9994 179.9997 0.0002 -0.0006 179.9989 179.9997 -0.0008 -179.9681 0.0373 0.0316 -179.9631 179.9958 -0.0059 -0.0063 179.9921 179.997 -0.0021 -0.0038 179.9972 179.9987 -0.0021 0.0004 179.9996 0.0004 -179.9996 179.9999 -0.0001 0.0008 -179.9997 -179.9988 0.0008 179.9993 -0.0007 -0.0003 179.9997 -179.9999 0.0005 -0.0003 -179.9999 0.0043 -179.9949 -179.9966 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8380 LenP2D= 27079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.98D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00714 0.01047 0.01108 0.01636 0.01710 0.01791 0.01866 0.01940 0.01967 0.02000 0.02005 0.02023 0.02041 0.02048 0.02055 0.02070 0.02093 0.02095 0.02097 0.02102 0.02109 0.02148 0.02153 0.02606 0.03240 0.09794 0.09947 0.10617 0.15321 0.15806 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16018 0.16154 0.16519 0.20757 0.22043 0.22081 0.22307 0.23057 0.23674 0.24289 0.24833 0.24928 0.25000 0.25000 0.25018 0.25088 0.25701 0.30068 0.30628 0.32897 0.33584 0.33864 0.34030 0.34233 0.34399 0.34529 0.34837 0.35003 0.35066 0.35313 0.35856 0.37256 0.39206 0.40369 0.40906 0.41309 0.41573 0.43298 0.44433 0.44514 0.44880 0.45538 0.46231 0.46953 0.48452 0.49713 0.51645 0.52877 0.62933 0.70951 0.74676 0.95177 RFO step: Lambda=-5.32293257D-07. 1 2 3 0.00145873 0.00000142 0.00000000 0.00000110 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64009 2.77210 2.64587 1.87160 2.44631 2.44104 2.66498 2.49284 2.79054 2.68305 2.72496 2.68470 2.69973 2.76971 2.65923 2.06395 2.67708 2.67077 2.66403 2.07391 2.64316 2.06783 2.68169 2.69044 2.08381 2.65213 2.07511 2.06403 2.06709 2.06771 2.09189 2.09188 2.07767 2.05848 1.93817 2.18991 2.16113 2.05728 2.06478 2.00308 2.24652 2.03345 2.06881 2.08746 2.12692 2.11790 2.06093 2.10436 2.05915 2.10570 2.11833 2.08232 2.07560 2.12525 2.11897 2.08165 2.08256 2.10731 2.06012 2.11576 2.17482 2.00831 2.10005 2.10421 2.14857 2.03041 2.11154 2.08371 2.08793 2.05986 2.09221 2.13111 2.07792 2.09055 2.11471 2.09329 2.12435 2.06554 1.94069 1.94111 1.83312 1.91596 1.91572 1.91566 0.00478 -3.13652 1.06694 -1.07408 3.13795 3.10705 -0.03089 -3.04944 0.11089 -3.13315 0.01203 -3.13557 0.00107 0.00610 -3.14045 -3.13149 0.00822 -0.00623 3.13347 -0.01640 3.12152 -3.13897 -0.00106 0.00028 -3.14109 -3.14071 0.00110 -0.00116 3.14019 3.13982 -0.00202 -3.13424 0.00400 0.00797 -3.13697 -3.13828 0.00842 0.00525 -3.13124 -3.13886 -0.00207 0.00651 -3.13989 -3.13935 0.00192 -0.00284 3.13843 0.00067 -3.14064 -3.14114 0.00073 0.00106 -3.14132 -3.14027 0.00053 3.14113 -0.00075 -0.00078 3.14053 3.14123 0.00040 -0.00008 -3.14091 -0.00451 3.13741 -3.14128 0.00064 0.00013 0.00002 0.00008 0.00007 0.00003 0.00009 -0.00010 -0.00002 0.00025 0.00008 -0.00006 -0.00003 -0.00006 0.00000 -0.00014 0.00000 -0.00009 -0.00009 -0.00008 -0.00003 -0.00005 0.00000 -0.00004 -0.00007 0.00002 0.00006 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 0.00000 0.00016 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00012 -0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00009 0.00002 0.00007 -0.00004 0.00001 0.00003 -0.00007 -0.00007 0.00014 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00008 -0.00007 -0.00001 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00018 -0.00063 -0.00053 -0.00043 -0.00034 -0.00024 -0.00022 0.00029 0.00031 0.00015 0.00043 -0.00047 -0.00019 -0.00002 -0.00003 -0.00013 -0.00014 0.00008 0.00003 0.00018 0.00014 -0.00119 -0.00047 -0.00130 -0.00058 -0.00006 -0.00015 -0.00009 -0.00018 0.00024 0.00026 -0.00004 -0.00002 -0.00018 -0.00014 -0.00009 -0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00008 -0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00002 0.00018 0.00013 0.00016 0.00011 0.00008 -0.00001 0.00006 -0.00004 -0.00012 -0.00008 -0.00021 -0.00012 0.00020 -0.00002 -0.00007 -0.00007 0.00002 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00008 -0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00023 -0.00014 -0.00023 -0.00026 0.00015 0.00012 0.00023 -0.00030 0.00006 0.00004 -0.00006 0.00001 -0.00014 0.00009 0.00005 -0.00020 0.00014 0.00007 -0.00007 -0.00007 0.00014 -0.00006 0.00000 0.00006 0.00002 0.00001 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0.00019 -0.00001 -0.00010 -0.00011 -0.00004 -0.00008 -0.00009 -0.00002 0.00041 0.00008 0.00003 0.00004 0.00001 -0.00005 0.00039 -0.00044 0.00005 -0.00005 0.00005 0.00000 -0.00046 0.00007 0.00039 -0.00011 0.00000 0.00011 -0.00035 -0.00034 0.00070 0.00006 -0.00003 -0.00004 -0.00002 -0.00004 0.00007 0.00023 -0.00020 -0.00003 0.00025 -0.00004 -0.00021 0.00002 -0.00006 0.00004 -0.00042 0.00035 0.00006 -0.00002 -0.00011 0.00013 0.00006 -0.00009 0.00003 -0.00008 0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00030 -0.00029 0.00093 0.00101 0.00098 -0.00254 -0.00271 0.00021 0.00049 0.00117 -0.00067 -0.00058 -0.00054 -0.00048 -0.00044 0.00017 0.00021 -0.00008 -0.00004 -0.00037 -0.00019 -0.00009 0.00009 -0.00014 -0.00009 -0.00026 -0.00022 0.00022 0.00008 0.00035 0.00021 -0.00180 -0.00008 -0.00193 -0.00021 0.00009 0.00005 0.00005 0.00001 0.00012 0.00013 -0.00006 -0.00005 -0.00006 -0.00013 -0.00003 -0.00009 -0.00005 0.00006 -0.00009 0.00002 -0.00012 -0.00017 0.00002 -0.00003 0.00015 0.00004 0.00015 0.00004 -0.00007 -0.00002 -0.00006 -0.00002 0.00003 0.00009 0.00002 0.00008 2.64032 2.77216 2.64602 1.87170 2.44633 2.44113 2.66476 2.49276 2.79163 2.68327 2.72488 2.68465 2.69965 2.76971 2.65889 2.06392 2.67691 2.67053 2.66390 2.07385 2.64310 2.06783 2.68162 2.69032 2.08387 2.65232 2.07510 2.06392 2.06698 2.06767 2.09181 2.09180 2.07765 2.05889 1.93826 2.18994 2.16117 2.05729 2.06473 2.00347 2.24608 2.03350 2.06876 2.08750 2.12692 2.11744 2.06099 2.10475 2.05904 2.10569 2.11845 2.08197 2.07526 2.12594 2.11904 2.08163 2.08252 2.10729 2.06007 2.11582 2.17504 2.00812 2.10003 2.10445 2.14853 2.03020 2.11156 2.08366 2.08796 2.05945 2.09256 2.13118 2.07790 2.09045 2.11484 2.09335 2.12426 2.06557 1.94061 1.94113 1.83318 1.91594 1.91576 1.91565 0.00448 -3.13680 1.06787 -1.07307 3.13893 3.10452 -0.03360 -3.04923 0.11138 -3.13198 0.01136 -3.13614 0.00054 0.00561 -3.14089 -3.13132 0.00842 -0.00631 3.13343 -0.01677 3.12133 -3.13907 -0.00097 0.00015 -3.14119 -3.14097 0.00088 -0.00094 3.14027 3.14017 -0.00181 -3.13604 0.00391 0.00604 -3.13719 -3.13818 0.00847 0.00530 -3.13123 -3.13873 -0.00194 0.00645 -3.13994 -3.13941 0.00179 -0.00287 3.13834 0.00063 -3.14057 -3.14123 0.00076 0.00094 -3.14149 -3.14025 0.00050 3.14129 -0.00071 -0.00063 3.14057 3.14115 0.00037 -0.00015 -3.14093 -0.00448 3.13751 -3.14126 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000047 0.003923 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.127664e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 14 20 10 29 6 6 7 15 11 9 10 12 13 15 11 21 16 17 18 22 19 23 18 19 24 17 25 26 27 28 30 31 32 1.3971 1.4669 1.4001 0.9904 1.2945 1.2917 1.4102 1.3192 1.4767 1.4198 1.442 1.4207 1.4286 1.4657 1.4072 1.0922 1.4166 1.4133 1.4097 1.0975 1.3987 1.0942 1.4191 1.4237 1.1027 1.4034 1.0981 1.0922 1.0939 1.0942 1.107 1.107 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 14 10 7 3 3 4 5 5 9 12 12 13 7 7 11 2 2 7 6 6 9 8 8 18 8 8 19 1 1 18 5 5 8 10 10 17 11 11 16 12 12 14 13 13 14 1 1 1 30 30 31 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 29 15 4 11 11 9 10 10 13 15 15 11 21 21 7 16 16 9 17 17 18 22 22 19 23 23 18 19 19 8 24 24 17 25 25 16 26 26 14 27 27 14 28 28 30 31 32 31 32 32 117.942 111.0492 125.4726 123.8234 117.8732 118.3033 114.7679 128.7159 116.5082 118.5341 119.6024 121.8634 121.3468 118.0824 120.5707 117.9805 120.6476 121.3716 119.3084 118.9233 121.7677 121.4083 119.2699 119.3218 120.7401 118.036 121.2239 124.6079 115.0679 120.3242 120.5622 123.1039 116.3336 120.9822 119.3879 119.6293 118.0214 119.8748 122.1037 119.0562 119.7798 121.1639 119.937 121.7163 118.3467 111.1933 111.2176 105.0301 109.7766 109.7627 109.7593 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 20 20 14 14 14 29 29 15 15 7 7 3 3 4 4 5 5 10 10 5 5 9 9 13 13 15 15 12 12 15 15 12 12 13 13 7 7 21 21 2 2 7 7 6 6 9 9 8 8 22 22 8 8 23 23 1 1 19 19 1 1 18 18 10 10 25 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 14 14 20 20 20 10 10 7 7 15 15 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 17 17 17 18 19 30 31 32 7 16 9 10 8 24 9 17 9 17 11 21 11 21 2 16 2 16 18 22 18 22 19 23 19 23 5 24 5 24 6 17 6 17 17 25 17 25 16 26 16 26 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 11 26 11 0.2737 -179.7092 61.1312 -61.5401 179.7912 178.0211 -1.7698 -174.72 6.3538 -179.5162 0.6893 -179.6547 0.0615 0.3493 -179.9346 -179.421 0.4708 -0.3572 179.5346 -0.9395 178.8497 -179.85 -0.0607 0.0161 -179.9713 -179.9494 0.0632 -0.0663 179.9194 179.8984 -0.1159 -179.5789 0.229 0.4567 -179.7354 -179.8099 0.4823 0.3009 -179.4069 -179.8431 -0.1188 0.3732 -179.9024 -179.8715 0.1101 -0.1626 179.819 0.0384 -179.9454 -179.9741 0.0421 0.0609 -179.9844 -179.9244 0.0304 179.9735 -0.0429 -0.0444 179.9391 179.9789 0.0227 -0.0047 -179.961 -0.2584 179.7604 -179.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.230391 0.000000 12.049032 6.268705 0.000000 10.501853 6.266302 2.162674 0.000000 6.359763 2.916817 5.936496 4.929071 0.000000 10.861974 5.607275 1.221829 1.219416 4.855719 0.000000 7.772068 2.376575 4.741642 4.140862 1.417943 3.778446 0.000000 4.154305 4.143686 8.328067 7.173268 2.397186 7.224782 3.737076 0.000000 8.546359 3.647144 3.569706 2.735789 2.375808 2.483385 1.405684 4.759819 0.000000 8.642313 1.366731 4.921759 4.932939 2.557994 4.241011 1.425961 4.490946 2.417594 0.000000 9.940300 4.133816 2.306439 2.310808 3.683041 1.473485 2.436539 6.079807 1.403277 2.767531 0.000000 3.702199 4.678114 9.575096 8.532576 3.657403 8.512582 4.875533 1.404808 6.030496 5.356011 7.290219 0.000000 3.601411 5.266200 8.451554 6.982317 2.855955 7.271737 4.269434 1.413220 4.947514 5.328408 6.344926 2.432850 0.000000 1.372955 6.859584 10.831564 9.390352 5.045099 9.664125 6.447342 2.787342 7.292537 7.278106 8.673394 2.403825 2.408910 0.000000 5.627287 2.750413 7.114175 6.221769 1.301122 6.084188 2.397046 1.473053 3.604484 3.019704 4.819550 2.478805 2.520930 4.260066 0.000000 10.032538 2.414970 4.112068 4.721955 3.824086 3.755607 2.479554 5.886939 2.819970 1.405884 2.412682 6.757367 6.658910 8.672200 4.419121 0.000000 10.619539 3.670807 2.723926 3.572914 4.260800 2.483470 2.848102 6.564743 2.451675 2.413190 1.406498 7.612486 7.092820 9.294758 5.159254 1.389284 0.000000 2.468033 6.073868 10.765684 9.561133 4.832578 9.658596 6.140334 2.437626 7.197305 6.722503 8.512490 1.395783 2.817464 1.402241 3.771258 8.127324 8.930507 0.000000 2.318182 6.533385 9.760212 8.183787 4.242082 8.564250 5.656349 2.433037 6.298415 6.690957 7.700408 2.809803 1.386970 1.411963 3.789860 8.035490 8.477857 2.458285 0.000000 1.448893 8.943848 13.250044 11.798741 7.423796 12.084659 8.807013 5.082010 9.704194 9.529667 11.077831 4.267929 4.824716 2.420670 6.524580 10.934812 11.644778 2.874917 3.663572 0.000000 8.179994 4.543075 3.909368 2.431776 2.560866 2.697979 2.172025 4.742393 1.101260 3.424118 2.175174 6.108534 4.607849 7.013786 3.861657 3.921080 3.445255 7.131593 5.873990 9.432251 0.000000 4.604160 4.250147 9.723619 8.906469 3.979868 8.739430 4.983345 2.167353 6.272196 5.167018 7.417259 1.091114 3.424394 3.391820 2.685018 6.525043 7.536519 2.148116 3.900917 4.932852 6.531601 0.000000 4.472718 5.319059 7.632790 6.029391 2.540560 6.427914 3.850416 2.170251 4.246361 5.097760 5.646248 3.421747 1.095097 3.408203 2.739103 6.323970 6.554450 3.912480 2.155226 5.786017 3.731303 4.325222 0.000000 6.179854 2.063282 7.441920 6.843051 2.145381 6.524406 2.748648 2.180814 4.122647 2.814499 5.141910 2.624379 3.470516 4.812995 1.106190 4.189017 5.181595 4.019059 4.613461 6.884035 4.611554 2.356504 3.824298 0.000000 10.741769 2.673825 4.779599 5.684758 4.720985 4.633854 3.461574 6.590495 3.907914 2.170140 3.403657 7.305354 7.493878 9.370522 5.120888 1.087984 2.152632 8.697604 8.849062 11.550747 5.009054 6.923911 7.255448 4.682634 0.000000 11.715200 4.577458 2.408820 3.898246 5.355794 2.687792 3.944482 7.659530 3.437592 3.417430 2.169860 8.690828 8.181579 10.391389 6.247184 2.168670 1.096669 10.017610 9.565215 12.740336 4.338134 8.578342 7.617234 6.222081 2.501492 0.000000 2.775066 6.677522 11.712563 10.584266 5.779649 10.631120 7.027628 3.417147 8.155181 7.472063 9.435813 2.153453 3.901656 2.175572 4.631690 8.864047 9.759620 1.084202 3.445532 2.597376 8.152493 2.466672 4.996648 4.682621 9.343453 10.833591 0.000000 2.497570 7.432646 10.075250 8.336137 4.925397 8.858777 6.303696 3.430371 6.751240 7.454645 8.148164 3.897710 2.167052 2.165732 4.684773 8.749356 9.055212 3.433592 1.088260 3.945954 6.167255 4.988795 2.508288 5.590334 9.624675 10.122891 4.332762 0.000000 9.059839 0.994987 6.575802 6.866719 3.907190 6.075033 3.240602 5.043439 4.387060 1.972728 4.622062 5.427098 6.222241 7.697512 3.701322 2.488176 3.868140 6.812401 7.459232 9.686244 5.362926 4.851880 6.309960 2.889650 2.314182 4.603555 7.316521 8.384623 0.000000 2.096776 8.821612 13.361387 11.991808 7.500316 12.217687 8.847632 5.144832 9.809717 9.483482 11.159094 4.206349 5.059680 2.736850 6.530354 10.883255 11.654330 2.867252 4.030966 1.093605 9.606230 4.744552 6.058565 6.791414 11.448198 12.743012 2.405592 4.436794 9.517238 0.000000 2.096772 8.822532 13.361045 11.991232 7.500508 12.217323 8.847816 5.144866 9.809577 9.484024 11.158995 4.206376 5.059717 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85937 0.94519 0.88972 0.97431 1.22647 1.24839 0.13723 0.41041 0.42532 1.13225 0.85947 0.94506 0.89480 1.18581 1.11442 1.17513 0.41295 0.33117 0.39428 1.13259 0.85895 0.98071 0.90499 0.94163 1.23161 1.17975 0.18020 0.39570 0.38920 1.13259 0.85894 0.98166 0.90465 1.30405 1.00582 1.04231 0.38935 0.25985 0.30567 1.15967 0.83032 0.87999 0.74081 0.92185 1.04759 0.97946 -0.06515 0.28814 0.27369 1.15949 0.83052 0.90074 0.55912 0.99350 0.99620 0.99608 0.10645 0.19206 0.23614 1.17431 0.81400 0.76134 0.36277 0.87128 0.87444 0.86022 -0.01776 0.06806 0.11606 1.17432 0.81389 0.75464 0.42200 0.91262 0.87008 0.84386 -0.13482 -0.10051 0.00592 1.17438 0.81390 0.75534 0.59541 0.91515 0.87599 0.82396 0.12866 0.21291 0.21070 1.17442 0.81384 0.78000 0.30014 0.89467 0.83612 0.81433 -0.03864 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0.51356 0.23869 5.2297 5.7559 5.1713 9.3393 -107.8684 -109.0473 -114.4816 -14.5801 -10.6489 6.2911 2.5974 1.4185 -4.0158 -14.5801 -10.6489 6.2911 378.6290 47.2722 19.3786 -13.6673 110.7631 128.5623 8.3968 31.7496 34.8104 10.2702 -10150.0741 -852.9531 -688.9010 -150.4612 -575.9948 94.0842 -235.3114 -439.0289 -283.6925 -2012.2353 -2017.5386 -227.3341 -151.9763 -244.3225 -24.6940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.405417 0.000000 12.211796 6.386739 0.000000 10.551825 6.383764 2.281673 0.000000 6.464636 2.984111 6.022766 4.955962 0.000000 10.946118 5.673659 1.294534 1.291742 4.868165 0.000000 7.870546 2.436020 4.839315 4.199248 1.410247 3.805316 0.000000 4.232978 4.246203 8.432046 7.190739 2.419616 7.250059 3.757808 0.000000 8.645350 3.708389 3.647006 2.779455 2.383768 2.489025 1.419811 4.785529 0.000000 8.770895 1.400132 5.013673 5.014165 2.571371 4.273556 1.441989 4.542511 2.433674 0.000000 10.046396 4.196989 2.375682 2.378666 3.699195 1.476689 2.464719 6.118220 1.407205 2.796874 0.000000 3.750839 4.803548 9.706889 8.573627 3.698330 8.563713 4.920847 1.420683 6.079125 5.437329 7.356369 0.000000 3.674545 5.376994 8.543915 6.974755 2.891645 7.286442 4.295846 1.428637 4.973957 5.383132 6.377305 2.449161 0.000000 1.397074 7.013344 10.963887 9.412296 5.117274 9.716369 6.514987 2.839450 7.357667 7.380379 8.748137 2.438113 2.443544 0.000000 5.698618 2.860783 7.234786 6.269351 1.319152 6.127115 2.426542 1.465667 3.640139 3.080505 4.872363 2.494733 2.529805 4.304890 0.000000 10.164800 2.447337 4.169306 4.792882 3.835111 3.764911 2.492614 5.943947 2.813837 1.416649 2.414710 6.851994 6.710315 8.778436 4.486497 0.000000 10.757941 3.733093 2.766992 3.650382 4.293434 2.489337 2.889928 6.632625 2.464104 2.454278 1.413313 7.714291 7.152932 9.404874 5.240705 1.403445 0.000000 2.493524 6.211402 10.899353 9.593313 4.886104 9.710719 6.195267 2.468433 7.252831 6.814560 8.583400 1.409742 2.838255 1.419089 3.798537 8.231072 9.038939 0.000000 2.379975 6.655358 9.858571 8.174054 4.289328 8.585375 5.694497 2.457669 6.335557 6.758108 7.742159 2.822584 1.398700 1.423722 3.807665 8.099976 8.548852 2.465959 0.000000 1.466931 9.100298 13.413775 11.854806 7.518017 12.169102 8.896157 5.149672 9.797877 9.647426 11.180899 4.301688 4.895926 2.454449 6.582861 11.061417 11.779604 2.893262 3.729409 0.000000 8.246955 4.589351 3.992100 2.458219 2.544594 2.707919 2.160722 4.733226 1.092195 3.424065 2.176350 6.117357 4.602849 7.041955 3.859322 3.905996 3.451741 7.147221 5.881028 9.494832 0.000000 4.653669 4.369680 9.864029 8.963795 4.014566 8.799497 5.028577 2.178850 6.322555 5.250172 7.489868 1.097467 3.444262 3.432043 2.699945 6.629259 7.647059 2.169591 3.920046 4.961995 6.540866 0.000000 4.556180 5.401067 7.702808 6.003636 2.555985 6.423099 3.854208 2.169781 4.253746 5.123385 5.655003 3.431381 1.094248 3.445302 2.730968 6.340984 6.583733 3.932215 2.177277 5.868192 3.717138 4.335316 0.000000 6.270880 2.157417 7.542836 6.881467 2.131911 6.549128 2.749023 2.190439 4.131991 2.852935 5.173841 2.668070 3.490816 4.882369 1.102706 4.245193 5.246809 4.076084 4.647374 6.962076 4.585243 2.402653 3.818161 0.000000 10.888011 2.680710 4.834611 5.769435 4.738983 4.653433 3.480044 6.658981 3.911873 2.177034 3.415140 7.414379 7.557349 9.492491 5.196624 1.098102 2.167790 8.817822 8.926758 11.690713 5.004039 7.043774 7.282518 4.751387 0.000000 11.848117 4.632774 2.427515 3.977047 5.383646 2.693784 3.981824 7.723784 3.446001 3.455401 2.174456 8.791608 8.235139 10.496673 6.325795 2.189055 1.092235 10.124283 9.629195 12.871417 4.343100 8.690795 7.638911 6.288153 2.526975 0.000000 2.786845 6.818411 11.858624 10.629302 5.839185 10.694952 7.090745 3.453732 8.219717 7.573300 9.518009 2.171562 3.932072 2.194747 4.665624 8.981725 9.881306 1.093858 3.463873 2.591783 8.176126 2.490484 5.025939 4.748281 9.478925 10.955297 0.000000 2.553159 7.556719 10.165108 8.312705 4.977706 8.874263 6.344429 3.460123 6.789350 7.521881 8.186398 3.916331 2.182371 2.168765 4.708500 8.809258 9.120471 3.444003 1.094184 4.017888 6.180202 5.013783 2.541172 5.627372 9.697482 10.179228 4.352694 0.000000 9.262518 0.990408 6.648401 6.954718 3.963687 6.104574 3.277996 5.165580 4.416492 1.984288 4.648932 5.591541 6.341888 7.879827 3.821274 2.495649 3.893365 6.990422 7.595995 9.878628 5.380838 5.025485 6.388780 3.016634 2.297196 4.623682 7.507319 8.517864 0.000000 2.133399 8.989777 13.503508 12.018384 7.583139 12.277945 8.926742 5.203001 9.883682 9.603082 11.245287 4.228506 5.127772 2.778084 6.577366 11.013264 11.782728 2.880253 4.098695 1.106979 9.639885 4.757254 6.136290 6.856866 11.598815 12.868572 2.388580 4.515153 9.733751 0.000000 2.133698 8.937530 13.544240 12.085688 7.590923 12.324247 8.932329 5.208153 9.913781 9.580797 11.271800 4.232061 5.133802 2.781323 6.582382 10.992810 11.785704 2.882633 4.103818 1.106976 9.690230 4.759909 6.143209 6.859907 11.561466 12.871529 2.388364 4.520358 9.662352 1.811087 0.000000 2.048702 10.154328 14.251403 12.597750 8.443120 12.989188 9.838245 6.123741 10.669064 10.652130 12.065275 5.365245 5.709430 3.326253 7.576460 12.061305 12.727842 3.963835 4.428015 1.099454 10.292492 6.057231 6.604734 8.012030 12.721664 13.819943 3.685974 4.473563 10.948950 1.804784 1.804745 0.000000 0.8812799 0.1131123 0.1003588 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8338 LenP2D= 26891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.392762748845 -949.433531358765 -0.040768609920 -949.742324902123 -0.308793543358 -949.756239427594 -0.013914525472 -949.758976947882 -0.002737520288 -949.770792772947 -0.011815825065 -949.773502854489 -0.002710081542 -949.773677213219 -0.000174358730 -949.773683543965 -0.000006330746 -949.773714326923 -0.000030782958 -949.773713950904 0.000000376019 -949.773714639277 -0.000000688372 -949.773714688696 -0.000000049420 -949.773714709811 -0.000000021114 -949.773714711034 -0.000000001223 -949.773714711104 -0.000000000070 -949.773714711220 -0.000000000116 -949.773714711211 0.000000000009 -949.773714711 18 9.465015867139e+02 -4.968172718578e+03 1.697363525907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05753012e+00 2.26454892e+00 2.03455075e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007053915 -0.006346855 -0.004410651 0.010802864 0.021292531 0.018227892 -0.094955012 0.020183794 0.006728006 0.040836091 -0.071361248 -0.053511104 -0.019714049 -0.001624722 -0.003321651 0.043276039 0.042066440 0.038351644 0.009555192 -0.007483653 -0.005041540 -0.016238788 0.005948115 0.003123125 -0.005161634 -0.008802414 -0.007575953 -0.005608355 -0.004035190 -0.003929304 0.008211015 0.005617569 0.005413336 -0.000571230 0.005264854 0.004185659 -0.006791321 -0.008941689 -0.007870661 -0.000964828 -0.007847662 -0.006420336 0.025940302 0.004766357 0.006447932 0.003277213 -0.001194663 -0.000670871 -0.017558516 -0.002180855 -0.003542708 0.004466229 0.002457759 0.002419706 -0.005500549 0.000611365 -0.000079726 0.004810239 -0.010337793 -0.007842455 -0.000587092 0.004957402 0.003923047 -0.002182282 0.003007002 0.002223045 -0.001413028 0.002062694 0.001547647 -0.002850251 -0.003247332 -0.002864698 -0.001579739 0.004756311 0.003683485 0.002265470 -0.001269725 -0.000784862 0.005147558 0.002934406 0.002903358 0.002417439 -0.002273890 -0.001597402 0.001782964 -0.003270367 -0.002398557 0.002431304 0.001951812 0.008406718 0.003291794 0.008369637 0.000469085 0.006111047 0.003970009 0.003808792 0.094955012 0.017250510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.791952241697 -949.792560498537 -0.000608256841 -949.792563104016 -0.000002605478 -949.792563582742 -0.000000478727 -949.792627372626 -0.000063789884 -949.792626258296 0.000001114330 -949.792627554007 -0.000001295711 -949.792627595864 -0.000000041856 -949.792627719454 -0.000000123590 -949.792627727209 -0.000000007755 -949.792627727253 -0.000000000044 -949.792627727307 -0.000000000055 -949.792627727282 0.000000000025 -949.792627727 13 9.454354094121e+02 -4.932064367690e+03 1.679987828617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831776 -18.807810 -18.791282 -18.790803 -14.202819 -14.002658 -10.004565 -9.980031 -9.969823 -9.966066 -9.962331 -9.946392 -9.941763 -9.940967 -9.931639 -9.923154 -9.919646 -9.918647 -9.913164 -9.912811 -1.100058 -1.010262 -0.983598 -0.944297 -0.861299 -0.811011 -0.786702 -0.737172 -0.719509 -0.697703 -0.686574 -0.652213 -0.644762 -0.599170 -0.588820 -0.564978 -0.546945 -0.527885 -0.508818 -0.490990 -0.483193 -0.466043 -0.460392 -0.457439 -0.432123 -0.426786 -0.425198 -0.418670 -0.415365 -0.405956 -0.397700 -0.394593 -0.388199 -0.376229 -0.358110 -0.355464 -0.345287 -0.334914 -0.331003 -0.320835 -0.319966 -0.290877 -0.289896 -0.260156 -0.249132 -0.247623 -0.239198 -0.233265 -0.229672 -0.207208 -0.195736 -0.129167 -0.099459 -0.053397 -0.047711 -0.029305 0.001568 0.010685 0.032430 0.055154 0.080363 0.086391 0.089249 0.090183 0.103832 0.122615 0.127111 0.137046 0.143223 0.146851 0.148917 0.158033 0.158795 0.163095 0.166186 0.177208 0.181448 0.200408 0.206673 0.213325 0.220501 0.228185 0.229909 0.241800 0.248393 0.256126 0.263444 0.265185 0.279528 0.288300 0.292713 0.295410 0.306619 0.310694 0.314220 0.323677 0.327417 0.337103 0.337337 0.342784 0.355921 0.361712 0.364832 0.369437 0.374472 0.378760 0.382228 0.385472 0.386813 0.395367 0.406841 0.411570 0.417306 0.421761 0.425847 0.437908 0.448038 0.452558 0.469935 0.478998 0.485415 0.494704 0.509492 0.526862 0.528963 0.537922 0.555034 0.573217 0.582035 0.599181 0.606661 0.616462 0.622987 0.640959 0.655092 0.659963 0.665128 0.678321 0.681890 0.690805 0.703968 0.725407 0.726958 0.746018 0.764141 0.770123 0.810690 0.815548 0.831942 0.849221 0.861052 0.884637 0.905794 0.913017 0.925629 0.945803 0.961026 0.971889 0.983247 0.990113 1.032435 1.034342 1.034718 1.060142 1.061576 1.089747 1.097613 1.099206 1.147568 1.172102 1.198059 1.213522 1.285326 1.300138 1.324601 1.370285 1.395482 1.430955 1.463246 1.525218 1.557514 1.718587 1.762653 1.766935 22.232367 22.305560 22.499641 22.504955 22.523144 22.555133 22.563961 22.585900 22.616832 22.673084 22.684513 22.716926 22.744355 22.774398 31.352550 31.561532 41.454597 41.490082 41.541884 41.566610 29.116570 29.116352 29.116832 29.116940 22.046892 22.045239 15.956202 15.957169 15.954220 15.955567 15.958253 15.954144 15.954156 15.954527 15.952882 15.954652 15.954462 15.953797 15.954013 15.954778 2.492929 2.581137 2.545855 2.817218 1.903849 1.649245 1.566411 1.912010 1.672728 1.660655 1.687860 1.645177 2.052385 1.711518 1.699288 1.445419 1.829147 1.592370 1.610887 1.563527 2.098053 1.703254 1.693863 1.404290 2.122524 1.615319 1.172038 1.582503 1.322232 1.286617 1.390835 1.571991 1.276655 1.429404 1.797141 1.098401 1.563141 1.589442 1.860421 1.566658 1.369714 1.995446 1.430886 2.378048 2.374606 1.474163 1.213651 1.656528 2.579267 1.855187 1.678163 2.492095 1.619608 1.602073 1.399369 1.886111 1.521496 1.801839 1.917894 2.202830 1.223781 2.324650 1.581857 2.027547 1.745254 1.231785 1.812497 1.310668 1.798497 1.689909 1.547408 1.190357 2.158432 1.848002 1.747172 1.700069 1.869586 1.690139 2.032232 1.248810 1.104319 1.664253 1.838335 1.349493 1.551383 1.889786 1.563381 1.546233 1.624287 1.895788 1.417343 1.437766 1.711518 1.421483 1.813539 1.352923 1.655595 1.513446 1.714174 1.695292 2.113542 1.872097 1.524629 2.181067 1.749795 1.874025 2.145506 1.726450 1.728677 1.488056 2.125709 1.471285 2.006183 2.159287 2.377327 2.183407 1.742294 1.822893 2.067106 2.383554 1.599900 1.503396 2.482956 2.243630 2.028644 2.571069 2.247673 2.778548 2.145051 2.866378 2.586152 2.430846 3.217488 2.259731 1.969073 2.932238 2.407791 2.438130 2.592297 2.298378 2.462194 2.490093 2.308086 2.314446 2.465915 2.766037 2.421425 2.490597 2.909202 2.633801 2.609886 2.620205 2.657082 2.743757 2.847555 2.841892 2.786978 2.878626 2.818885 2.925159 2.878171 2.501306 2.954701 2.790624 2.951743 2.809396 2.907497 2.933189 2.833126 2.682655 2.701402 2.785568 2.724406 2.690552 2.823018 3.731712 3.227063 3.003873 2.966126 4.110102 4.575383 5.057902 5.350542 5.378232 57.411295 57.409929 57.394911 57.407247 57.411255 57.406189 57.406984 57.399633 57.395651 57.396277 57.394147 57.398959 57.382945 57.381450 80.066710 80.067811 105.851830 105.845220 105.841792 105.838202 9.454354094121D+02 PT2947.400S 2018-03-17T08:29:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.248701 -0.445336 -0.195331 -0.184893 -0.056365 0.029714 0.115272 0.437984 -0.506412 0.258599 0.381521 -0.375560 -0.352347 0.334834 -0.381661 -0.348634 -0.369224 -0.377820 -0.358779 -0.540086 0.306871 0.228436 0.278695 0.274748 0.230427 0.282989 0.247653 0.260556 0.373393 0.225840 0.225864 0.247755 0.00000 -14.00266 -10.00456 -9.98003 -9.96982 -9.96607 -9.96233 -9.94639 -9.94176 -9.94097 -9.93164 -9.92315 -9.91965 -9.91865 -9.91316 -9.91281 -1.10006 -1.01026 -0.98360 -0.94430 -0.86130 -0.81101 -0.78670 -0.73717 -0.71951 -0.69770 -0.68657 -0.65221 -0.64476 -0.59917 -0.58882 -0.56498 -0.54694 -0.52789 -0.50882 -0.49099 -0.48319 -0.46604 -0.46039 -0.45744 -0.43212 -0.42679 -0.42520 -0.41867 -0.41536 -0.40596 -0.39770 -0.39459 -0.38820 -0.37623 -0.35811 -0.35546 -0.34529 -0.33491 -0.33100 -0.32083 -0.31997 -0.29088 -0.28990 -0.26016 -0.24913 -0.24762 -0.23920 -0.23326 -0.22967 -0.20721 -0.19574 -0.12917 -0.09946 -0.05340 -0.04771 -0.02931 0.00157 0.01068 0.03243 0.05515 0.08036 0.08639 0.08925 0.09018 0.10383 0.12261 0.12711 0.13705 0.14322 0.14685 0.14892 0.15803 0.15879 0.16310 0.16619 0.17721 0.18145 0.20041 0.20667 0.21333 0.22050 0.22818 0.22991 0.24180 0.24839 0.25613 0.26344 0.26518 0.27953 0.28830 0.29271 0.29541 0.30662 0.31069 0.31422 0.32368 0.32742 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85935 0.94674 0.89989 0.96378 1.23138 1.23279 0.15197 0.42020 0.41746 1.13230 0.85944 0.94732 0.90254 1.17489 1.09092 1.19145 0.41131 0.31419 0.41810 1.13276 0.85884 0.99025 0.92919 0.88703 1.23943 1.16079 0.19612 0.41903 0.40480 1.13276 0.85883 0.99124 0.92914 1.28475 0.97441 1.02712 0.40572 0.27360 0.33022 1.15965 0.83038 0.87609 0.74267 0.91887 1.03346 0.99627 -0.06455 0.29703 0.28062 1.15966 0.83047 0.89441 0.64740 0.96530 0.97230 0.97086 0.10045 0.18924 0.25259 1.17435 0.81403 0.76175 0.37462 0.86936 0.87238 0.84938 -0.02125 0.05543 0.12092 1.17434 0.81393 0.75439 0.43157 0.90809 0.85693 0.84930 -0.13650 -0.06118 -0.03325 1.17439 0.81391 0.75665 0.59438 0.91117 0.88426 0.81444 0.12286 0.21513 0.20942 1.17448 0.81387 0.77759 0.33865 0.88800 0.82578 0.80211 -0.02615 0.05515 0.11971 1.17435 0.81401 0.76485 0.35253 0.89090 0.85150 0.84590 -0.18160 -0.02825 0.09890 1.17441 0.81398 0.75216 0.57553 0.91767 0.84864 0.83537 0.06157 0.19737 0.19570 1.17440 0.81399 0.75581 0.56394 0.94318 0.83403 0.82548 0.11208 0.15585 0.17486 1.17450 0.81401 0.78046 0.31636 0.78709 0.86408 0.86648 -0.06340 0.06232 0.06985 1.17445 0.81396 0.77140 0.56079 0.90412 0.84429 0.82207 0.01119 0.23124 0.24586 1.17431 0.81412 0.74472 0.54726 0.89492 0.89108 0.85409 -0.01627 0.19421 0.22862 1.17438 0.81406 0.75561 0.55951 0.96752 0.84610 0.80020 0.15306 0.13294 0.16775 1.17431 0.81412 0.74481 0.53315 0.93226 0.85593 0.85274 0.09489 0.16538 0.19120 1.17435 0.81408 0.74994 0.54972 0.91067 0.86544 0.85109 0.01818 0.20553 0.20390 1.17435 0.81431 0.74882 0.68913 0.79312 0.93090 0.91128 0.12768 0.18063 0.16681 0.50295 0.18648 0.51498 0.25831 0.51016 0.20976 0.51183 0.21553 0.51132 0.26584 0.50605 0.20553 0.51527 0.24216 0.51078 0.23424 0.47898 0.14996 0.51134 0.26387 0.51137 0.26397 0.51255 0.23773 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.255900 -0.442453 -0.218226 -0.207785 -0.070499 0.017324 0.129038 0.442372 -0.496593 0.230817 0.416914 -0.372390 -0.353621 0.328243 -0.379356 -0.327070 -0.371123 -0.358792 -0.342908 -0.537028 0.310571 0.226705 0.280083 0.272641 0.222846 0.288422 0.242570 0.254979 0.371057 0.224789 0.224653 0.249719 0.00000 2.23011880e+00 2.34577588e+00 2.06379720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6684 5.9624 5.2456 9.7569 -107.8906 -110.3395 -115.1735 -17.1665 -9.8339 5.6740 3.2439 0.7950 -4.0389 -17.1665 -9.8339 5.6740 407.8236 55.7534 17.1363 -13.7985 123.9613 139.9669 12.2741 30.0751 36.1963 11.6717 -10279.0101 -898.4667 -689.1933 -227.6489 -519.0630 68.0974 -246.6694 -412.6435 -296.1271 -2085.0660 -2062.4512 -238.5458 -167.2661 -248.1152 -22.1157 0 -949.7926277 3.74E-9 8.841E-5 2.4117817,0.5910777,-3.0028595,-12.7629016,-7.3112694,4.2185157 C01 [X(C14H12N2O4)] 2.2301188 2.3457759 2.0637972 @ 0.000057858 -0.000030352 0.000013990 0.000069007 -0.000037804 0.000036237 -0.000029282 -0.000002732 0.000012547 0.000038814 -0.000069723 -0.000037370 -0.000074617 0.000101171 0.000069513 -0.000166699 -0.000082842 -0.000083878 0.000094678 0.000043849 -0.000023023 0.000029964 0.000039348 -0.000019460 -0.000235572 -0.000145726 -0.000129656 -0.000101850 -0.000063375 -0.000075661 0.000400245 0.000345365 0.000295737 0.000065576 -0.000018026 -0.000032964 0.000043947 0.000005617 0.000006924 -0.000160051 0.000053437 0.000018914 -0.000034579 -0.000142911 0.000023152 0.000143719 -0.000000388 0.000042069 -0.000179535 -0.000132152 -0.000110067 -0.000042753 0.000007318 0.000005677 0.000028151 0.000038733 0.000044594 0.000070505 -0.000000569 -0.000007487 0.000019855 0.000000612 0.000014171 0.000009057 -0.000018456 -0.000028137 -0.000005607 0.000005708 0.000008670 0.000005818 0.000039363 -0.000008856 0.000009945 -0.000001605 -0.000003914 0.000034608 0.000013428 0.000007915 -0.000051300 -0.000009167 -0.000020879 -0.000015848 0.000008323 0.000013014 -0.000014307 0.000078046 0.000002107 -0.000002467 0.000003695 -0.000039580 -0.000007697 -0.000037018 0.000006950 0.000000420 0.000008832 -0.000001247 260.1607999999998 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000270206 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8549.inp" -scrdir="/scratch/" chk=000270206-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 000270206 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 16 16 16 16 14 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 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 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| 0.000427 0.000096 0.076634 0.029978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.8484699206 224 528 224 71 71 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.405417 0.000000 12.211796 6.386739 0.000000 10.551825 6.383765 2.281673 0.000000 6.464637 2.984111 6.022765 4.955962 0.000000 10.946118 5.673660 1.294534 1.291742 4.868164 0.000000 7.870546 2.436019 4.839316 4.199249 1.410247 3.805316 0.000000 4.232978 4.246203 8.432046 7.190739 2.419617 7.250059 3.757807 0.000000 8.645350 3.708389 3.647006 2.779456 2.383767 2.489025 1.419811 4.785528 0.000000 8.770895 1.400132 5.013673 5.014165 2.571371 4.273556 1.441989 4.542511 2.433674 0.000000 10.046396 4.196989 2.375681 2.378666 3.699195 1.476689 2.464719 6.118220 1.407205 2.796874 0.000000 3.750840 4.803548 9.706889 8.573628 3.698331 8.563713 4.920847 1.420683 6.079125 5.437329 7.356369 0.000000 3.674545 5.376994 8.543916 6.974755 2.891645 7.286442 4.295846 1.428636 4.973957 5.383132 6.377306 2.449161 0.000000 1.397074 7.013344 10.963887 9.412297 5.117274 9.716369 6.514987 2.839450 7.357667 7.380379 8.748138 2.438113 2.443544 0.000000 5.698618 2.860783 7.234787 6.269352 1.319153 6.127116 2.426542 1.465667 3.640139 3.080505 4.872364 2.494732 2.529805 4.304890 0.000000 10.164801 2.447337 4.169306 4.792882 3.835111 3.764911 2.492614 5.943947 2.813836 1.416649 2.414710 6.851994 6.710316 8.778436 4.486498 0.000000 10.757941 3.733093 2.766992 3.650383 4.293435 2.489337 2.889929 6.632625 2.464105 2.454278 1.413314 7.714292 7.152933 9.404875 5.240706 1.403445 0.000000 2.493525 6.211401 10.899352 9.593313 4.886104 9.710719 6.195266 2.468432 7.252830 6.814559 8.583400 1.409742 2.838255 1.419089 3.798536 8.231072 9.038939 0.000000 2.379976 6.655357 9.858571 8.174054 4.289328 8.585374 5.694496 2.457668 6.335556 6.758108 7.742159 2.822584 1.398699 1.423722 3.807664 8.099976 8.548852 2.465959 0.000000 1.466931 9.100299 13.413775 11.854807 7.518018 12.169102 8.896157 5.149672 9.797877 9.647427 11.180899 4.301689 4.895926 2.454449 6.582861 11.061418 11.779605 2.893263 3.729409 0.000000 8.246956 4.589351 3.992099 2.458219 2.544594 2.707919 2.160723 4.733226 1.092196 3.424065 2.176349 6.117358 4.602850 7.041955 3.859322 3.905996 3.451741 7.147220 5.881028 9.494833 0.000000 4.653669 4.369679 9.864028 8.963795 4.014566 8.799497 5.028576 2.178850 6.322554 5.250171 7.489867 1.097466 3.444262 3.432043 2.699944 6.629259 7.647058 2.169591 3.920046 4.961995 6.540866 0.000000 4.556181 5.401066 7.702807 6.003635 2.555984 6.423098 3.854207 2.169781 4.253745 5.123385 5.655003 3.431382 1.094249 3.445302 2.730968 6.340984 6.583734 3.932215 2.177277 5.868193 3.717137 4.335316 0.000000 6.270880 2.157417 7.542836 6.881467 2.131912 6.549128 2.749022 2.190440 4.131991 2.852934 5.173840 2.668071 3.490817 4.882369 1.102705 4.245193 5.246810 4.076084 4.647374 6.962077 4.585243 2.402652 3.818161 0.000000 10.888012 2.680710 4.834611 5.769436 4.738983 4.653433 3.480044 6.658982 3.911872 2.177034 3.415140 7.414380 7.557349 9.492491 5.196624 1.098103 2.167790 8.817822 8.926758 11.690714 5.004039 7.043774 7.282518 4.751387 0.000000 11.848117 4.632774 2.427515 3.977047 5.383645 2.693784 3.981824 7.723784 3.446001 3.455401 2.174456 8.791608 8.235139 10.496673 6.325796 2.189055 1.092235 10.124283 9.629194 12.871417 4.343100 8.690795 7.638910 6.288153 2.526976 0.000000 2.786845 6.818410 11.858624 10.629302 5.839186 10.694952 7.090745 3.453732 8.219716 7.573300 9.518009 2.171562 3.932072 2.194747 4.665623 8.981725 9.881306 1.093858 3.463874 2.591784 8.176126 2.490484 5.025940 4.748281 9.478925 10.955297 0.000000 2.553160 7.556718 10.165107 8.312705 4.977706 8.874263 6.344429 3.460122 6.789349 7.521881 8.186398 3.916331 2.182370 2.168765 4.708499 8.809257 9.120472 3.444003 1.094185 4.017889 6.180202 5.013783 2.541172 5.627371 9.697482 10.179228 4.352694 0.000000 9.262518 0.990408 6.648401 6.954718 3.963687 6.104575 3.277996 5.165580 4.416491 1.984288 4.648932 5.591541 6.341888 7.879827 3.821273 2.495650 3.893365 6.990421 7.595995 9.878628 5.380839 5.025484 6.388780 3.016633 2.297197 4.623682 7.507318 8.517863 0.000000 2.133399 8.989776 13.503508 12.018384 7.583139 12.277944 8.926741 5.203000 9.883682 9.603081 11.245287 4.228505 5.127772 2.778083 6.577365 11.013263 11.782728 2.880254 4.098695 1.106979 9.639885 4.757254 6.136290 6.856866 11.598815 12.868572 2.388580 4.515153 9.733750 0.000000 2.133698 8.937530 13.544240 12.085688 7.590924 12.324247 8.932328 5.208153 9.913781 9.580797 11.271800 4.232061 5.133801 2.781323 6.582381 10.992810 11.785705 2.882634 4.103819 1.106977 9.690230 4.759910 6.143210 6.859907 11.561466 12.871529 2.388364 4.520359 9.662352 1.811088 0.000000 2.048702 10.154328 14.251403 12.597750 8.443121 12.989187 9.838244 6.123741 10.669064 10.652130 12.065275 5.365245 5.709429 3.326252 7.576460 12.061305 12.727842 3.963835 4.428016 1.099453 10.292493 6.057231 6.604735 8.012030 12.721664 13.819942 3.685974 4.473564 10.948950 1.804784 1.804745 0.000000 C14H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,12,13,17,18,19,16,9,15,8,11,14,7,10,5,6,2,3,4,1/E:(2,3)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s7;s6s9;s8;s8;s1;s5s8;s10;s11s16;s12s14;s13s14;s1;s9;s12;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8812799 0.1131123 0.1003588 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= 10440 NPrTT= 54412 LenC2= 8338 LenP2D= 26891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.399855068592 -949.375733303164 0.024121765428 -949.745147996305 -0.369414693141 -949.735451251418 0.009696744888 -949.682221388733 0.053229862684 -949.786750000560 -0.104528611827 -949.792277645217 -0.005527644656 -949.792528119742 -0.000250474525 -949.792600870963 -0.000072751222 -949.792605231158 -0.000004360194 -949.792627716929 -0.000022485771 -949.792627658339 0.000000058590 -949.792627817866 -0.000000159528 -949.792627836276 -0.000000018410 -949.792627973235 -0.000000136959 -949.792627980437 -0.000000007203 -949.792627980782 -0.000000000345 -949.792627980815 -0.000000000033 -949.792627980801 0.000000000014 -949.792627981 19 9.454354335744e+02 -4.932064203518e+03 1.679987672042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237506. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 1.65D+03 3.42D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 8.13D+02 1.03D+01. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.54D+00 1.23D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.38D-03 5.13D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 4.18D-07 9.01D-05. 23 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 3.68D-11 8.04D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 8.23D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.849 -1.876 201.960 1.089 1.602 73.666 855.500 -10.907 485.288 3.381 4.713 110.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.800S 2018-03-17T08:38:08.000+01:00 -18.83178 -18.80781 -18.79128 -18.79080 -14.20282 -14.00266 -10.00456 -9.98003 -9.96982 -9.96607 -9.96233 -9.94640 -9.94176 -9.94096 -9.93164 -9.92316 -9.91965 -9.91865 -9.91317 -9.91282 -1.10006 -1.01026 -0.98360 -0.94430 -0.86130 -0.81101 -0.78670 -0.73717 -0.71951 -0.69771 -0.68658 -0.65221 -0.64476 -0.59917 -0.58882 -0.56498 -0.54695 -0.52788 -0.50882 -0.49099 -0.48319 -0.46604 -0.46039 -0.45744 -0.43212 -0.42679 -0.42520 -0.41867 -0.41537 -0.40596 -0.39770 -0.39459 -0.38820 -0.37623 -0.35811 -0.35547 -0.34529 -0.33492 -0.33100 -0.32084 -0.31996 -0.29088 -0.28990 -0.26015 -0.24913 -0.24763 -0.23920 -0.23327 -0.22967 -0.20721 -0.19574 -0.12917 -0.09946 -0.05340 -0.04771 -0.02931 0.00157 0.01068 0.03243 0.05517 0.08036 0.08639 0.08924 0.09019 0.10383 0.12261 0.12711 0.13704 0.14322 0.14685 0.14891 0.15803 0.15879 0.16309 0.16618 0.17720 0.18144 0.20040 0.20666 0.21330 0.22049 0.22815 0.22990 0.24181 0.24840 0.25609 0.26344 0.26517 0.27952 0.28831 0.29270 0.29541 0.30662 0.31066 0.31423 0.32365 0.32741 0.33709 0.33734 0.34278 0.35592 0.36171 0.36485 0.36943 0.37452 0.37886 0.38223 0.38549 0.38680 0.39535 0.40686 0.41153 0.41730 0.42175 0.42585 0.43790 0.44805 0.45258 0.46994 0.47900 0.48542 0.49467 0.50948 0.52688 0.52897 0.53791 0.55503 0.57322 0.58204 0.59919 0.60664 0.61645 0.62298 0.64096 0.65506 0.65996 0.66514 0.67831 0.68189 0.69081 0.70395 0.72539 0.72695 0.74601 0.76414 0.77011 0.81070 0.81554 0.83194 0.84922 0.86105 0.88464 0.90578 0.91302 0.92563 0.94581 0.96103 0.97188 0.98323 0.99010 1.03241 1.03434 1.03472 1.06014 1.06155 1.08974 1.09756 1.09918 1.14754 1.17210 1.19803 1.21350 1.28530 1.30013 1.32457 1.37029 1.39549 1.43096 1.46322 1.52522 1.55752 1.71858 1.76266 1.76693 22.23237 22.30556 22.49964 22.50495 22.52315 22.55513 22.56396 22.58590 22.61683 22.67309 22.68451 22.71692 22.74436 22.77439 31.35255 31.56153 41.45460 41.49008 41.54188 41.56661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.255899 -0.442456 -0.218235 -0.207795 -0.070457 0.017341 0.128944 0.442338 -0.496577 0.230705 0.416896 -0.372350 -0.353601 0.328321 -0.379366 -0.326951 -0.371057 -0.358867 -0.342904 -0.537047 0.310565 0.226701 0.280074 0.272653 0.222847 0.288384 0.242568 0.254984 0.371075 0.224804 0.224649 0.249713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.255899 -0.071381 -0.218235 -0.207795 -0.070457 0.017341 0.128944 0.442338 -0.186012 0.230705 0.416896 -0.145649 -0.073527 0.328321 -0.106714 -0.104104 -0.082672 -0.116299 -0.087920 0.162119 0.00000 2.30703177e+00 3.06802760e+00 2.10521372e-02 4.40848734e+02 -1.87596209e+00 2.01959500e+02 1.08931987e+00 1.60160055e+00 7.36663455e+01 -7.2668 -0.0008 -0.0007 -0.0002 2.9110 5.9995 13.3640 33.2272 45.2740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4497 33.2255 45.2529 57.0772 90.8907 106.5526 130.5802 150.8841 174.8782 182.5398 223.5562 234.2293 248.1051 290.3773 324.7026 345.8745 362.8985 370.7666 416.5064 424.5128 432.2104 458.9605 470.9168 520.8383 522.4932 556.4777 561.3319 621.3548 630.3498 639.6542 699.7842 729.6504 737.9033 747.4669 756.6355 766.8056 809.7491 812.3567 852.8325 854.0206 920.0057 939.9086 949.2039 953.6948 982.9676 991.9886 997.1109 1001.3899 1065.3318 1098.3794 1109.3897 1111.7598 1153.7894 1156.0516 1168.3187 1174.3978 1217.5770 1229.4636 1243.1026 1266.1514 1267.3156 1296.6316 1345.4152 1365.4197 1387.3023 1402.5224 1431.2710 1433.7266 1437.9711 1467.7418 1471.4539 1476.7741 1503.2292 1552.2274 1575.8909 1579.2813 1613.1088 1621.2743 2964.8332 3047.2552 3055.3478 3116.3323 3121.4052 3130.7489 3154.4983 3164.9493 3174.4798 3191.4624 3194.7256 3560.8911 3.8679 5.4088 6.9936 8.7956 4.6173 6.8505 4.3225 6.6721 3.7140 2.9649 3.9807 1.5019 4.0356 5.5224 3.9895 9.5204 6.1348 4.5530 1.5292 1.9958 4.9881 6.8969 3.3716 5.8244 2.6231 4.5070 4.6558 7.5685 7.6248 7.1637 5.3636 3.6567 6.3988 3.7816 5.8033 8.2699 1.5513 1.3706 1.4903 4.7398 5.9606 1.3547 1.4570 1.3352 8.5205 1.4534 2.6087 1.4829 2.0189 1.9054 1.3257 1.2608 1.3125 1.2192 2.4388 1.4622 7.8614 2.5827 3.0100 1.7177 2.0535 1.3591 2.4992 7.4425 4.8606 3.4471 3.4948 2.0139 1.6682 1.0521 1.0877 2.7685 2.8129 7.5107 7.0146 7.0378 6.7911 6.4553 1.0328 1.0880 1.1042 1.0907 1.0893 1.0997 1.0879 1.0937 1.0974 1.0941 1.0924 1.0658 0.0004 0.0035 0.0084 0.0169 0.0225 0.0458 0.0434 0.0895 0.0669 0.0582 0.1172 0.0485 0.1464 0.2743 0.2478 0.6710 0.4760 0.3688 0.1563 0.2119 0.5490 0.8560 0.4405 0.9309 0.4219 0.8223 0.8643 1.7216 1.7850 1.7270 1.5475 1.1470 2.0528 1.2448 1.9575 2.8650 0.5993 0.5329 0.6386 2.0368 2.9725 0.7051 0.7735 0.7155 4.8506 0.8427 1.5281 0.8761 1.3500 1.3544 0.9613 0.9181 1.0295 0.9600 1.9613 1.1882 6.8666 2.3001 2.7405 1.6225 1.9432 1.3463 2.6654 8.1752 5.5117 3.9950 4.2181 2.4390 2.0324 1.3354 1.3875 3.5574 3.7450 10.6621 10.2638 10.3420 10.4117 9.9972 5.3487 5.9524 6.0732 6.2410 6.2529 6.3510 6.3781 6.4547 6.5159 6.5660 6.5693 7.9628 0.1660 1.7970 0.9787 0.5809 0.0780 1.3241 8.3016 1.8813 0.1875 0.3821 2.3233 1.2083 6.3549 8.0753 1.9433 0.2902 2.0249 0.3986 86.0577 53.7596 6.6774 8.4501 0.1512 37.7159 40.7121 13.7929 0.6924 0.9137 16.8017 14.8633 27.6954 0.3606 15.1401 0.7834 2.8842 5.1113 56.9831 9.2467 44.8244 11.4529 32.3473 7.8937 29.4833 0.5642 69.4415 8.9937 5.9272 12.3091 85.8835 87.6335 9.6202 0.4229 27.4114 1.8595 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