Gaussian 09 GINC-KIMIK2075 CBGUSER 000262266 EM64L-G09RevD.01 7-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 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14731.inp" -scrdir="/scratch/" chk=000262266.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 000262266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 8 9 6 6 7 7 11 14 11 12 10 21 22 16 17 13 15 23 14 24 15 25 18 26 19 27 20 28 20 29 30 1.3426 1.4781 1.2195 1.217 1.2201 1.218 1.47 1.4717 1.4262 1.417 1.5035 1.105 1.1059 1.4043 1.3996 1.4025 1.3817 1.0887 1.3971 1.106 1.4162 1.0996 1.3963 1.0877 1.3985 1.0971 1.4 1.0892 1.3975 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 4 4 5 1 1 11 1 1 1 10 10 21 9 9 16 6 6 8 8 8 15 11 11 14 7 7 13 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 6 6 6 7 7 7 8 8 8 9 9 9 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 9 3 11 11 5 14 14 11 12 12 10 21 22 21 22 22 16 17 17 8 13 13 15 23 23 14 24 24 13 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 118.9352 125.1773 116.8536 117.9688 125.2928 117.1553 117.5519 114.6464 125.3792 119.9741 105.0042 108.3472 107.4372 112.2525 111.8976 111.5112 118.148 121.5589 120.29 121.5211 118.8952 119.5836 119.8542 120.4721 119.6737 119.5896 119.8222 120.5881 119.8641 119.2037 120.9321 120.0641 121.0511 118.8849 119.6166 120.6344 119.7489 119.7006 120.0701 120.2262 120.2238 119.845 119.9311 120.2094 119.6139 120.1767 119.9587 119.97 120.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 11 11 1 1 21 21 22 22 9 9 17 17 9 9 16 16 6 6 8 8 8 8 23 23 11 11 24 24 7 7 13 13 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 29 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 10 21 22 8 13 8 13 13 15 13 15 6 13 6 13 15 23 15 23 16 17 16 17 16 17 18 26 18 26 19 27 19 27 14 24 14 24 14 25 14 25 7 15 7 15 12 25 12 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 179.5387 -0.6419 175.7232 55.5948 -65.0087 177.0735 -3.0456 -3.1419 176.7389 179.8581 -0.1927 -0.1603 179.7888 -0.8719 179.248 179.2981 -0.582 -179.3922 0.5721 0.4183 -179.6175 -167.7191 12.9227 -50.2173 130.4245 76.0433 -103.3149 -179.1612 0.8 0.2055 -179.8333 179.3867 -1.2483 0.042 179.407 -179.5045 0.4453 0.3788 -179.6714 -0.0538 179.9324 179.9817 -0.0321 179.9328 -0.0155 -0.0166 -179.9649 179.9004 -0.0861 -0.1511 179.8625 -0.2494 179.862 179.7891 -0.0996 -0.2471 179.7273 -179.6111 0.3633 0.046 -179.8745 179.9346 0.014 0.2039 -179.8756 -179.7703 0.1501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8323 LenP2D= 27208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00330 0.00468 0.00744 0.01546 0.01565 0.01628 0.01762 0.01984 0.01998 0.02046 0.02077 0.02089 0.02094 0.02098 0.02108 0.02109 0.02115 0.02121 0.02132 0.02182 0.02254 0.02628 0.06591 0.07298 0.09830 0.10442 0.11228 0.14067 0.15803 0.15987 0.15998 0.15999 0.16001 0.16005 0.16009 0.16086 0.21967 0.21999 0.22382 0.22626 0.23220 0.23555 0.24220 0.24712 0.24944 0.25013 0.25035 0.25089 0.25421 0.26653 0.29121 0.30109 0.32984 0.33044 0.33234 0.33456 0.33728 0.34062 0.34806 0.34914 0.34939 0.34957 0.35114 0.35388 0.37096 0.39805 0.41225 0.41657 0.42045 0.42908 0.44640 0.45209 0.45511 0.45770 0.45829 0.46444 0.48360 0.58768 0.63923 0.69865 0.95000 0.95601 0.96577 RFO step: Lambda=-1.14242173D-07. 1 2 3 0.00125986 0.00000213 0.00000000 0.00000039 0.00000007 0.00000007 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 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 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 2.58998 2.80613 2.44129 2.43321 2.44256 2.43898 2.80501 2.79278 2.70812 2.69111 2.86449 2.09357 2.09747 2.67689 2.67668 2.65247 2.64927 2.06436 2.65870 2.06564 2.67012 2.06579 2.66939 2.07438 2.66997 2.06799 2.67216 2.07014 2.67209 2.07012 2.07028 2.09044 2.16952 2.03960 2.07330 2.17031 2.05357 2.05931 2.05397 2.16725 2.06117 1.87771 1.91059 1.88406 1.94397 1.94307 1.90320 2.07739 2.11450 2.09065 2.12648 2.03822 2.11846 2.11014 2.09387 2.07911 2.07226 2.10274 2.10816 2.07918 2.08383 2.12018 2.08356 2.12022 2.07937 2.09850 2.09736 2.08732 2.09036 2.08633 2.10622 2.09465 2.09147 2.09703 2.10263 2.08607 2.09447 2.08948 2.09610 2.09758 3.06050 -0.12465 -3.02509 1.14318 -0.92636 2.60558 -0.54459 -0.57640 2.55662 3.13635 -0.00434 -0.00557 3.13692 -0.08224 3.06831 3.10019 -0.03244 -3.09110 0.03805 0.00677 3.13593 -2.72455 0.45557 -0.63067 2.54945 1.49765 -1.60542 -3.08972 0.05425 0.01389 -3.12533 3.09774 -0.06916 -0.00504 3.11125 -3.09520 0.03906 0.03787 -3.11106 0.01240 -3.13821 -3.11685 0.01571 3.12461 -0.01790 -0.00962 3.13105 3.13367 0.00089 -0.00700 -3.13978 -0.01094 3.14073 3.12829 -0.00323 -0.00676 3.13207 -3.12275 0.01608 -0.00086 -3.13432 3.13063 -0.00283 0.00973 -3.14001 -3.12909 0.00436 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00009 0.00010 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00007 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00009 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00006 0.00002 0.00000 -0.00004 0.00019 0.00029 -0.00012 -0.00005 0.00008 -0.00003 -0.00002 0.00005 -0.00005 -0.00008 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00015 0.00010 -0.00024 0.00009 -0.00005 -0.00004 -0.00017 0.00013 0.00002 -0.00001 -0.00008 0.00002 -0.00012 0.00011 0.00007 -0.00020 0.00017 0.00002 -0.00032 0.00022 0.00010 -0.00004 -0.00009 0.00013 -0.00013 0.00015 -0.00002 -0.00006 -0.00004 0.00010 -0.00006 0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00115 -0.00153 0.00091 0.00110 0.00105 -0.00053 -0.00044 -0.00043 -0.00034 0.00013 0.00023 -0.00011 -0.00001 -0.00029 -0.00039 0.00007 -0.00003 0.00034 0.00026 -0.00005 -0.00013 0.00011 0.00031 -0.00006 0.00014 0.00003 0.00023 0.00007 0.00015 -0.00012 -0.00004 -0.00012 0.00006 0.00008 0.00026 -0.00002 -0.00005 0.00007 0.00005 0.00007 -0.00002 0.00016 0.00007 0.00006 -0.00005 0.00008 -0.00002 -0.00013 -0.00004 -0.00003 0.00006 0.00011 0.00003 0.00003 -0.00005 -0.00003 0.00003 -0.00022 -0.00016 -0.00006 0.00006 0.00003 0.00014 0.00002 -0.00010 -0.00004 -0.00015 0.00009 0.00005 -0.00005 -0.00001 -0.00003 -0.00003 0.00016 0.00012 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00005 -0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00005 -0.00006 0.00006 0.00003 0.00003 -0.00007 0.00002 0.00007 -0.00008 0.00002 0.00001 -0.00008 0.00007 0.00001 0.00003 -0.00005 -0.00008 0.00007 0.00001 -0.00007 -0.00002 0.00009 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00080 -0.00093 0.00065 0.00062 0.00055 0.00019 0.00016 0.00021 0.00019 0.00001 0.00001 0.00021 0.00021 -0.00018 -0.00015 -0.00006 -0.00003 0.00020 0.00005 0.00008 -0.00007 -0.00021 -0.00043 -0.00015 -0.00038 -0.00016 -0.00038 0.00002 -0.00017 0.00024 0.00005 0.00016 -0.00010 -0.00007 -0.00033 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00011 0.00010 0.00004 0.00007 0.00007 0.00007 0.00007 -0.00003 0.00003 -0.00003 0.00003 -0.00033 -0.00012 -0.00014 0.00007 -0.00001 -0.00011 0.00025 0.00015 0.00025 0.00010 0.00004 -0.00011 -0.00008 0.00007 0.00002 0.00017 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00035 0.00042 -0.00009 -0.00002 0.00003 -0.00003 -0.00003 0.00007 -0.00010 -0.00013 0.00008 0.00002 0.00002 0.00001 -0.00007 -0.00001 -0.00003 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00019 0.00004 -0.00023 0.00009 -0.00006 -0.00003 -0.00011 0.00012 -0.00002 -0.00007 -0.00002 0.00005 -0.00008 0.00003 0.00009 -0.00012 0.00009 0.00003 -0.00031 0.00014 0.00017 -0.00003 -0.00006 0.00008 -0.00021 0.00022 -0.00002 -0.00013 -0.00006 0.00019 -0.00010 0.00003 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00195 -0.00246 0.00156 0.00172 0.00159 -0.00034 -0.00028 -0.00022 -0.00015 0.00014 0.00024 0.00010 0.00019 -0.00047 -0.00054 0.00001 -0.00007 0.00055 0.00031 0.00003 -0.00020 -0.00010 -0.00012 -0.00021 -0.00024 -0.00013 -0.00015 0.00009 -0.00002 0.00012 0.00000 0.00003 -0.00004 0.00001 -0.00006 -0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00012 0.00026 0.00011 0.00013 0.00003 0.00016 0.00006 -0.00015 -0.00001 -0.00005 0.00009 -0.00022 -0.00009 -0.00011 0.00002 -0.00004 -0.00008 0.00004 -0.00001 0.00020 0.00016 0.00007 0.00003 -0.00007 -0.00003 -0.00002 0.00002 2.59003 2.80614 2.44129 2.43322 2.44253 2.43890 2.80536 2.79319 2.70803 2.69109 2.86452 2.09354 2.09745 2.67696 2.67659 2.65233 2.64935 2.06438 2.65872 2.06565 2.67005 2.06578 2.66936 2.07439 2.67002 2.06800 2.67221 2.07014 2.67206 2.07013 2.07029 2.09046 2.16971 2.03964 2.07307 2.17040 2.05351 2.05928 2.05386 2.16737 2.06115 1.87764 1.91057 1.88411 1.94388 1.94311 1.90329 2.07727 2.11459 2.09069 2.12617 2.03836 2.11863 2.11011 2.09381 2.07919 2.07205 2.10296 2.10814 2.07904 2.08377 2.12037 2.08346 2.12025 2.07944 2.09848 2.09736 2.08734 2.09034 2.08635 2.10621 2.09464 2.09148 2.09702 2.10264 2.08604 2.09450 2.08948 2.09610 2.09758 3.05854 -0.12711 -3.02353 1.14489 -0.92477 2.60523 -0.54486 -0.57662 2.55647 3.13649 -0.00410 -0.00548 3.13712 -0.08271 3.06777 3.10020 -0.03250 -3.09056 0.03836 0.00680 3.13572 -2.72464 0.45545 -0.63088 2.54921 1.49752 -1.60557 -3.08962 0.05423 0.01400 -3.12533 3.09777 -0.06920 -0.00503 3.11119 -3.09523 0.03899 0.03790 -3.11106 0.01243 -3.13834 -3.11660 0.01582 3.12474 -0.01787 -0.00946 3.13111 3.13352 0.00088 -0.00705 -3.13969 -0.01116 3.14063 3.12818 -0.00321 -0.00680 3.13199 -3.12272 0.01607 -0.00066 -3.13416 3.13070 -0.00280 0.00966 -3.14004 -3.12911 0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.003806 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.660738e-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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 8 9 6 6 7 7 11 14 11 12 10 21 22 16 17 13 15 23 14 24 15 25 18 26 19 27 20 28 20 29 30 1.3706 1.4849 1.2919 1.2876 1.2925 1.2907 1.4843 1.4779 1.4331 1.4241 1.5158 1.1079 1.1099 1.4165 1.4164 1.4036 1.4019 1.0924 1.4069 1.0931 1.413 1.0932 1.4126 1.0977 1.4129 1.0943 1.414 1.0955 1.414 1.0955 1.0955 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 2 2 3 4 4 5 1 1 11 1 1 1 10 10 21 9 9 16 6 6 8 8 8 15 11 11 14 7 7 13 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 6 6 6 7 7 7 8 8 8 9 9 9 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 9 3 11 11 5 14 14 11 12 12 10 21 22 21 22 22 16 17 17 8 13 13 15 23 23 14 24 24 13 15 15 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 119.7733 124.3043 116.8603 118.7911 124.3495 117.6608 117.9897 117.6841 124.1742 118.0966 107.5847 109.4688 107.9487 111.381 111.3298 109.0454 119.0258 121.1521 119.7855 121.8381 116.7813 121.3787 120.9021 119.9699 119.1243 118.7319 120.478 120.7887 119.128 119.3944 121.4775 119.3793 121.4796 119.1391 120.2353 120.1698 119.5947 119.7687 119.5377 120.6775 120.0144 119.8324 120.1507 120.472 119.5233 120.0045 119.7182 120.0979 120.1822 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 11 11 1 1 21 21 22 22 9 9 17 17 9 9 16 16 6 6 8 8 8 8 23 23 11 11 24 24 7 7 13 13 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 10 21 22 8 13 8 13 13 15 13 15 6 13 6 13 15 23 15 23 16 17 16 17 16 17 18 26 18 26 19 27 19 27 14 24 14 24 14 25 14 25 7 15 7 15 12 25 12 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 175.3535 -7.1419 -173.325 65.4991 -53.0768 149.2885 -31.2026 -33.0254 146.4836 179.6996 -0.2486 -0.3194 179.7324 -4.7122 175.8013 177.628 -1.8585 -177.1071 2.1802 0.388 179.6753 -156.1051 26.1024 -36.1347 146.0728 85.8089 -91.9836 -177.0277 3.1084 0.7956 -179.0684 177.4872 -3.9626 -0.2887 178.2614 -177.3417 2.2379 2.1697 -178.2508 0.7107 -179.8064 -178.5826 0.9004 179.0272 -1.0257 -0.551 179.3961 179.5461 0.0509 -0.4009 -179.8961 -0.6266 179.9505 179.2381 -0.1848 -0.3872 179.4544 -178.9206 0.9211 -0.0493 -179.5832 179.3718 -0.1621 0.5573 -179.9092 -179.2836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.969526 0.000000 2.396905 2.162961 0.000000 6.270437 6.193064 7.021675 0.000000 6.251493 4.820834 6.221020 2.165530 0.000000 2.754845 1.219481 1.217042 6.019130 5.050057 0.000000 5.606511 5.025035 6.028186 1.220149 1.217995 4.956228 0.000000 1.342595 3.599577 2.790648 4.937118 4.959155 2.527237 4.268138 0.000000 1.478127 5.445808 3.740622 6.981379 7.337919 4.229262 6.528112 2.430583 0.000000 2.365577 5.956387 3.930007 8.412156 8.592260 4.769898 7.875625 3.636988 1.503470 0.000000 2.330992 2.295099 2.306539 4.719745 4.135083 1.469984 3.767652 1.426174 3.707143 4.675827 0.000000 2.452224 4.756824 4.204304 4.104677 4.725793 3.818147 3.760507 1.416991 2.881513 4.340581 2.461936 0.000000 3.623117 2.702840 3.562072 3.563532 2.733927 2.473884 2.483018 2.444542 4.873134 5.987096 1.402459 2.826538 0.000000 4.134989 4.099098 4.723561 2.300816 2.303833 3.756855 1.471691 2.796541 5.086610 6.411076 2.419456 2.423901 1.397092 0.000000 3.682987 4.950789 4.983825 2.723734 3.577095 4.287441 2.491065 2.422011 4.262101 5.710392 2.817576 1.381691 2.447776 1.416216 0.000000 3.677167 7.340145 5.308024 9.420948 9.795101 6.157045 8.998389 4.859386 2.494863 1.404259 6.000138 5.324941 7.265193 7.557931 6.701451 0.000000 2.645523 5.386430 3.231571 8.913998 8.757489 4.304584 8.210857 3.978474 2.534112 1.399553 4.646208 5.021080 6.041854 6.745013 6.313539 2.431713 0.000000 4.773409 8.104391 5.982912 10.741307 10.992092 6.980862 10.258090 6.044270 3.782744 2.420695 7.054982 6.647717 8.383551 8.801120 8.025586 1.396340 2.800233 0.000000 4.037427 6.397079 4.259079 10.302913 10.083545 5.425706 9.578984 5.366099 3.810464 2.419492 5.952310 6.409592 7.354429 8.118030 7.707595 2.800725 1.398466 2.422146 0.000000 4.918983 7.696596 5.550053 11.140743 11.123802 6.672854 10.519675 6.257003 4.298047 2.795064 7.036877 7.112181 8.424498 9.049114 8.467058 2.424409 2.423892 1.399977 1.397458 0.000000 2.105721 5.909475 4.396425 6.764442 7.319521 4.732392 6.429655 2.686291 1.104973 2.177065 4.023068 2.765588 5.032640 5.050619 4.084752 2.763590 3.331009 4.107474 4.508145 4.819694 0.000000 2.094669 5.891564 4.294120 6.893483 7.405479 4.695282 6.535120 2.737429 1.105925 2.173412 4.043069 2.892786 5.085260 5.146902 4.213635 2.936193 3.170633 4.219511 4.388211 4.810386 1.827628 0.000000 2.750892 5.729024 4.889237 4.760684 5.682167 4.704259 4.630762 2.181219 2.578747 4.075018 3.451973 1.088684 3.915208 3.410783 2.140950 4.823592 5.018770 6.203320 6.357523 6.861511 2.264916 2.432757 0.000000 4.505275 2.386555 3.891039 3.920589 2.443810 2.682883 2.712177 3.449165 5.846327 6.849114 2.175563 3.932567 1.106048 2.178956 3.452584 8.170597 6.734151 9.215817 7.976401 9.132518 6.051783 6.090002 5.021224 0.000000 4.606068 6.019808 6.069174 2.397370 3.893497 5.386378 2.684801 3.429020 4.946681 6.438456 3.916720 2.164608 3.431582 2.172392 1.099605 7.289666 7.184225 8.657151 8.570660 9.227011 4.633232 4.783954 2.487836 4.343577 0.000000 4.089277 7.951302 6.029918 9.292941 9.903656 6.745537 9.007633 5.089126 2.696124 2.170611 6.366605 5.264683 7.523643 7.618922 6.603231 1.087674 3.420130 2.154071 3.888378 3.407834 2.640564 2.960850 4.571872 8.503804 7.041179 0.000000 2.252941 4.347507 2.185004 8.343802 7.977165 3.309552 7.539167 3.460032 2.756287 2.168218 3.846706 4.693218 5.245484 6.100299 5.872596 3.425902 1.097125 3.897336 2.168908 3.419068 3.617024 3.360943 4.922779 5.838165 6.834688 4.327706 0.000000 5.759518 9.175270 7.063667 11.559205 11.927062 8.045077 11.144484 6.988380 4.650206 3.408610 8.061334 7.472071 9.363587 9.703213 8.844206 2.156324 3.889390 1.089159 3.408634 2.160515 4.834175 5.006747 6.921690 10.226430 9.396164 2.478070 4.986493 0.000000 4.647980 6.330966 4.295254 10.821670 10.396737 5.508990 10.007170 5.918223 4.687998 3.405905 6.278060 7.088666 7.667702 8.574200 8.321896 3.890819 2.156542 3.411569 1.090101 2.161644 5.429862 5.256620 7.163199 8.160589 9.250245 4.978470 2.489460 4.310850 0.000000 5.972826 8.528158 6.404714 12.212077 12.141642 7.566026 11.569207 7.313097 5.387005 3.884078 8.032750 8.196408 9.428226 10.099958 9.547211 3.410008 3.410604 2.160810 2.159623 1.089014 5.887494 5.877467 7.948791 10.092339 10.314458 4.304658 4.317984 2.487435 2.491098 0.000000 0.8628076 0.1541293 0.1311322 -14.23663 -14.23496 -10.02971 -9.99287 -9.99198 -9.98800 -9.96602 -9.96560 -9.95899 -9.92842 -9.91589 -9.91305 -9.91013 -9.90865 -9.90443 -1.18646 -1.18619 -1.04191 -1.01635 -1.01433 -0.85322 -0.80090 -0.78544 -0.75908 -0.73222 -0.68830 -0.67799 -0.66950 -0.63997 -0.59588 -0.56675 -0.54436 -0.54117 -0.52269 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85923 0.95180 0.89558 1.01765 1.20411 1.22087 0.18352 0.36650 0.39012 1.13260 0.85893 0.98202 0.90787 1.22983 1.05656 1.06462 0.33893 0.28860 0.31487 1.13258 0.85888 0.98131 0.91228 0.92338 1.25065 1.18104 0.14455 0.39274 0.37707 1.13260 0.85893 0.98204 0.90539 1.29063 1.02239 1.03807 0.37967 0.27255 0.30026 1.13260 0.85892 0.98291 0.90631 1.28162 1.03738 1.03077 0.37201 0.27857 0.29319 1.15947 0.83054 0.89911 0.55783 0.98468 1.00525 1.00280 0.07886 0.21058 0.24172 1.15948 0.83053 0.90068 0.55307 1.03165 0.97771 0.98054 0.18977 0.15257 0.19083 1.17441 0.81388 0.78435 0.26001 0.80124 0.89138 0.86340 -0.04847 0.06510 0.09314 1.17439 0.81400 0.74772 0.68390 0.85421 0.85967 0.88843 0.09400 0.13776 0.15623 1.17433 0.81392 0.75471 0.39529 0.88340 0.85205 0.87842 -0.13738 0.03470 -0.03580 1.17426 0.81388 0.75512 0.40297 0.91382 0.84353 0.85424 -0.15256 0.07218 0.11468 1.17426 0.81412 0.74773 0.52593 0.93134 0.87546 0.85674 -0.01831 0.16090 0.19710 1.17436 0.81395 0.75448 0.60514 0.92722 0.86632 0.82754 0.19633 0.16898 0.17347 1.17431 0.81397 0.76326 0.36394 0.78833 0.91494 0.90168 -0.04395 -0.08523 0.00466 1.17439 0.81396 0.75555 0.58904 0.93975 0.85621 0.81598 0.12501 0.15631 0.16721 1.17434 0.81406 0.74986 0.53362 0.92211 0.84537 0.86873 0.05721 0.22997 0.20628 1.17435 0.81392 0.75211 0.58130 0.94869 0.82339 0.85688 0.08915 0.16531 0.19704 1.17439 0.81413 0.75588 0.50858 0.92685 0.83154 0.86287 0.07165 0.13998 0.14476 1.17439 0.81409 0.75607 0.51475 0.91945 0.83678 0.86370 -0.02157 0.20866 0.16656 1.17439 0.81414 0.75654 0.51742 0.94041 0.82788 0.85097 0.14231 0.13469 0.07878 0.51349 0.25606 0.51196 0.24657 0.51493 0.21005 0.49185 0.17687 0.50304 0.20751 0.52066 0.24791 0.50725 0.16959 0.51912 0.24863 0.51790 0.24418 0.51878 0.24651 -4.3656 3.9595 -3.4826 6.8457 -136.1974 -115.4219 -114.7804 -1.3416 0.7685 0.3440 -14.0642 6.7113 7.3529 -1.3416 0.7685 0.3440 -272.5653 -0.3222 -56.4599 -2.8542 -27.2550 -29.7727 -4.5309 16.8344 -37.8343 27.3363 -8951.8142 -895.8237 -828.4298 -50.8636 -253.9586 3.8948 362.5619 -304.4514 354.5860 -1556.5306 -1487.4052 -304.2552 72.9025 -111.3113 -3.7367 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 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.032359 0.000000 2.705181 2.280747 0.000000 6.388215 6.330817 7.091251 0.000000 6.367506 4.898700 6.186677 2.284515 0.000000 2.855059 1.291873 1.287599 6.085610 5.047342 0.000000 5.671918 5.095202 6.011948 1.292545 1.290652 4.945462 0.000000 1.370556 3.632927 2.938378 5.034324 5.042618 2.549757 4.304408 0.000000 1.484938 5.514356 4.034416 7.086646 7.458088 4.333072 6.590775 2.470767 0.000000 2.421324 6.096770 4.315452 8.552451 8.756109 4.952524 7.979043 3.714906 1.515820 0.000000 2.399408 2.367495 2.387924 4.790330 4.172653 1.484350 3.768915 1.433074 3.771722 4.801203 0.000000 2.469630 4.785430 4.321155 4.174218 4.804481 3.829809 3.779300 1.424074 2.914001 4.396606 2.450298 0.000000 3.695098 2.778597 3.562595 3.642500 2.769879 2.459883 2.487519 2.473581 4.943534 6.111246 1.403624 2.835482 0.000000 4.194356 4.169205 4.743767 2.372418 2.374920 3.754979 1.477873 2.826541 5.142938 6.509345 2.418307 2.430123 1.406925 0.000000 3.734737 5.006923 5.061461 2.772777 3.651402 4.302571 2.496083 2.458466 4.315644 5.791910 2.819666 1.401934 2.460076 1.412967 0.000000 3.711595 7.422371 5.703892 9.558942 9.954667 6.318395 9.099285 4.933993 2.527452 1.416550 6.109891 5.393546 7.376999 7.652548 6.790045 0.000000 2.768785 5.677192 3.655981 9.094161 8.970036 4.586372 8.359255 4.095495 2.554490 1.416440 4.843786 5.093592 6.230607 6.889290 6.419905 2.450785 0.000000 4.845754 8.253737 6.419526 10.910238 11.190943 7.200392 10.394568 6.150348 3.830892 2.452999 7.211389 6.737439 8.539946 8.931346 8.138816 1.412580 2.831546 0.000000 4.165008 6.725757 4.694547 10.505072 10.324612 5.739558 9.752907 5.498760 3.845514 2.447408 6.174099 6.498412 7.570867 8.286009 7.831767 2.821623 1.412885 2.445685 0.000000 5.029628 7.951495 5.998483 11.340213 11.360209 6.955897 10.689950 6.388423 4.348052 2.833251 7.241353 7.211905 8.627133 9.212736 8.597340 2.448109 2.453966 1.414047 1.414012 0.000000 2.128151 5.960477 4.807911 6.973494 7.544727 4.888925 6.598191 2.810808 1.107868 2.179345 4.161209 2.906619 5.190707 5.209323 4.247291 2.707593 3.412386 4.096878 4.588209 4.866306 0.000000 2.110171 6.001590 4.441920 6.868001 7.421853 4.755632 6.481870 2.703475 1.109935 2.180278 4.036991 2.811230 5.069651 5.092048 4.142699 3.035077 3.108011 4.301563 4.352982 4.837709 1.806058 0.000000 2.746336 5.751667 5.038591 4.818725 5.765776 4.727027 4.650310 2.185319 2.589957 4.097695 3.446868 1.092415 3.927703 3.417014 2.156285 4.871190 5.043053 6.262693 6.395682 6.918023 2.373737 2.330041 0.000000 4.569654 2.484621 3.838358 3.990692 2.450025 2.655019 2.708802 3.464294 5.908009 6.973317 2.172879 3.928505 1.093088 2.179149 3.451068 8.277169 6.938387 9.374912 8.216284 9.350630 6.193834 6.074531 5.020638 0.000000 4.643875 6.067920 6.136873 2.425121 3.972324 5.394652 2.691289 3.457307 4.986304 6.497654 3.912421 2.181974 3.438701 2.166963 1.093167 7.362634 7.257655 8.748148 8.659218 9.326442 4.782835 4.692445 2.504605 4.338324 0.000000 4.088981 7.952692 6.399642 9.402280 10.028690 6.853618 9.077590 5.138380 2.730457 2.185069 6.432306 5.324183 7.593323 7.682212 6.675564 1.097714 3.447257 2.175300 3.919268 3.440048 2.512516 3.128881 4.627635 8.559607 7.108040 0.000000 2.406239 4.746350 2.618492 8.534206 8.204376 3.651885 7.700325 3.585940 2.762812 2.175364 4.078987 4.759163 5.461314 6.258150 5.978962 3.439694 1.094332 3.925692 2.184383 3.448421 3.725152 3.246635 4.933183 6.079026 6.903403 4.348133 0.000000 5.820283 9.288245 7.501277 11.718522 12.116009 8.248438 11.271847 7.088008 4.702096 3.443885 8.204329 7.561690 9.506977 9.824333 8.954053 2.176011 3.926998 1.095469 3.440249 2.180751 4.800043 5.120053 6.987133 10.369149 9.487263 2.499661 5.021095 0.000000 4.794521 6.752995 4.712139 11.042982 10.663363 5.869648 10.203754 6.063784 4.724769 3.437792 6.530952 7.182153 7.915791 8.763691 8.455341 3.917036 2.172942 3.439252 1.095460 2.179144 5.535334 5.198552 7.199976 8.445107 9.343198 5.014646 2.511111 4.347184 0.000000 6.091875 8.808229 6.854544 12.423476 12.393571 7.867552 11.753283 7.453521 5.443513 3.928795 8.251857 8.303678 9.646630 10.276455 9.686325 3.441253 3.446089 2.180249 2.181122 1.095546 5.941884 5.909575 8.011153 10.330931 10.420924 4.344378 4.354096 2.513670 2.512608 0.000000 0.8088680 0.1478230 0.1265919 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8261 LenP2D= 26865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.84D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -985.067096328899 -984.912736771640 0.154359557259 -985.500418579705 -0.587681808066 -985.537963710988 -0.037545131283 -985.543785087817 -0.005821376828 -985.570325959856 -0.026540872039 -985.578131977715 -0.007806017858 -985.578529569347 -0.000397591632 -985.578573117415 -0.000043548068 -985.578610546894 -0.000037429479 -985.578614410798 -0.000003863905 -985.578511849905 0.000102560894 -985.578512019815 -0.000000169910 -985.578512025221 -0.000000005406 -985.578512078451 -0.000000053230 -985.578512142024 -0.000000063573 -985.578512144076 -0.000000002052 -985.578512144094 -0.000000000018 -985.578512144177 -0.000000000082 -985.578512144177 0.000000000000 -985.578512144 20 9.826670629091e+02 -5.204521818543e+03 1.785937398801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71755644e+00 1.55778248e+00 -1.37014850e+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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016312799 0.012404597 -0.012106429 0.057451193 -0.063947246 0.050521742 -0.095333562 -0.006406217 0.009885334 0.043102296 0.067778902 -0.056222418 0.045632844 -0.066054390 0.057907664 0.034361216 0.047100669 -0.039735825 -0.070566766 -0.001881990 -0.000860289 0.007160889 -0.006413914 0.006944592 0.002553975 -0.005344954 0.005077026 0.003757219 0.006910475 -0.006761147 0.017193564 0.013955298 -0.011392911 -0.009778493 0.000036294 -0.000455436 0.005682051 -0.012429626 0.010819350 -0.016730263 0.005147943 -0.004992486 0.019821900 0.004248469 -0.002868993 0.000995900 0.002097594 -0.001921559 0.009935991 -0.007028997 0.011875399 -0.008366052 0.004185452 -0.006329121 -0.002597283 -0.005505079 0.006359010 -0.010782472 -0.003028082 0.000977640 -0.001474429 0.003416605 -0.002168447 0.000581150 0.003216525 -0.003094843 -0.001452934 0.001480263 -0.001056415 -0.004032813 0.005124455 -0.004444013 -0.001418140 -0.002840154 0.002377057 0.001890605 0.004190752 -0.004802753 -0.002782549 0.001757391 -0.003580571 -0.003223912 0.001508152 -0.002762805 -0.000840407 -0.002372625 0.002530322 -0.004427922 -0.001306562 0.000281323 0.095333562 0.024051661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.612389562160 -985.612405126556 -0.000015564396 -985.612399093159 0.000006033397 -985.612405122740 -0.000006029582 -985.612405419462 -0.000000296722 -985.612405429840 -0.000000010378 -985.612405443329 -0.000000013488 -985.612405444001 -0.000000000673 -985.612405444011 -0.000000000010 -985.612405444075 -0.000000000064 -985.612405444 10 9.812242490520e+02 -5.142548388619e+03 1.755903181003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.846416 -18.817162 -18.815473 -18.813394 -18.813183 -14.229278 -14.225480 -10.036977 -10.005812 -9.998337 -9.998203 -9.972139 -9.971021 -9.965379 -9.937649 -9.924768 -9.921589 -9.919249 -9.918044 -9.915715 -1.126700 -1.123123 -1.030359 -0.970255 -0.967962 -0.853677 -0.798184 -0.783530 -0.758414 -0.730536 -0.688991 -0.679119 -0.672241 -0.643336 -0.600901 -0.567776 -0.549283 -0.546673 -0.526665 -0.505166 -0.503183 -0.487256 -0.484451 -0.479775 -0.475518 -0.463256 -0.455122 -0.447827 -0.444023 -0.424324 -0.422187 -0.408136 -0.395787 -0.392121 -0.386095 -0.380087 -0.344197 -0.335678 -0.329871 -0.320057 -0.311932 -0.295397 -0.281842 -0.279813 -0.272033 -0.267793 -0.255995 -0.251715 -0.249065 -0.239738 -0.236900 -0.152705 -0.150825 -0.086566 -0.063436 -0.055452 -0.051944 0.001123 0.029986 0.052533 0.058009 0.065297 0.073012 0.079158 0.095003 0.113294 0.115249 0.121335 0.129239 0.131302 0.134173 0.141007 0.142475 0.157575 0.162978 0.171417 0.186678 0.193437 0.201937 0.210157 0.213528 0.214742 0.229231 0.240549 0.247597 0.252552 0.268876 0.274271 0.274848 0.281421 0.288709 0.294375 0.301788 0.308921 0.318241 0.325557 0.332940 0.340282 0.341827 0.349723 0.353085 0.353632 0.356889 0.359838 0.364594 0.374105 0.385752 0.388630 0.392797 0.403804 0.406946 0.422934 0.427096 0.433611 0.457044 0.458598 0.468307 0.471493 0.483616 0.502952 0.506448 0.516862 0.534527 0.541473 0.555407 0.560662 0.581965 0.586145 0.598489 0.609229 0.610848 0.616968 0.632844 0.641170 0.649293 0.662029 0.674538 0.686686 0.698842 0.708661 0.724840 0.739240 0.767730 0.783904 0.799321 0.817442 0.822855 0.853184 0.872521 0.897168 0.901618 0.906741 0.922128 0.930757 0.950199 0.969803 0.977304 1.020968 1.034217 1.049544 1.062203 1.074265 1.093842 1.116787 1.169087 1.183269 1.216271 1.262213 1.275465 1.300815 1.326007 1.358051 1.369368 1.407510 1.475679 1.531889 1.564030 1.699569 1.743038 1.781621 22.200931 22.314615 22.492715 22.501985 22.532047 22.541584 22.581473 22.600884 22.641030 22.655391 22.669140 22.723112 22.765988 31.307286 31.337781 41.433726 41.439024 41.511069 41.533635 41.547728 29.114976 29.116541 29.116767 29.116711 29.116837 22.047167 22.046803 15.955892 15.953451 15.953978 15.957711 15.952942 15.954005 15.954022 15.954775 15.955040 15.955998 15.956128 15.955811 15.954375 2.495652 2.494296 2.544249 2.825227 2.815209 1.640339 1.552550 1.864293 1.777120 1.675885 1.614291 2.024111 1.890336 1.847414 1.580151 1.553472 2.086573 1.693321 1.779201 1.600492 2.278043 2.054590 1.638509 1.387735 1.593250 1.299837 2.469413 1.646640 1.877394 1.437293 1.705305 1.444067 1.448951 1.276016 1.218820 1.473808 1.450443 1.960174 1.170433 1.468779 1.458549 1.368789 2.492986 2.425152 2.383119 2.374355 1.957377 2.587248 2.471690 1.153884 1.195363 2.452373 2.574744 1.711162 2.046205 1.510812 1.386316 2.311709 2.665373 1.984341 2.212622 2.626856 1.664068 1.607979 1.498892 1.523031 1.755084 1.252689 2.032651 1.684191 1.756105 1.914441 1.928561 1.674680 1.643976 2.359858 1.780635 2.165733 2.244967 1.390518 1.393116 1.922624 2.000121 1.301078 1.502615 1.660761 1.351639 1.434143 1.334329 1.730196 1.476868 1.923213 1.582225 1.441344 1.789829 1.364080 2.289486 1.828247 2.192476 1.601721 1.650603 2.328755 1.883556 1.620985 1.951078 1.846515 1.769394 1.627880 1.682232 1.815917 2.224144 2.323297 2.178815 1.657579 1.778267 1.920159 1.999325 2.054811 2.104422 2.272581 1.818002 2.554667 2.479129 2.171276 3.148533 2.385398 2.579883 2.446192 2.295251 2.246390 2.222952 2.853795 2.387180 2.366955 2.126210 2.595899 2.427889 2.365203 2.563343 2.743528 2.287867 2.287619 2.521731 2.449088 2.307394 2.370228 2.610435 2.629482 2.760181 2.861301 2.822535 2.719091 2.813833 2.686718 2.890812 2.838142 2.961382 2.895427 2.923895 2.844785 2.828687 2.936054 2.973781 2.653200 2.758067 2.893762 2.818173 2.729547 2.734206 3.593913 3.089039 3.035715 3.777206 3.145239 2.961263 4.837566 4.865944 5.295062 5.364231 5.406228 57.410258 57.407567 57.407495 57.411121 57.405501 57.406092 57.399830 57.397258 57.388056 57.399790 57.396364 57.384976 57.381255 80.066735 80.066832 105.852020 105.851195 105.841618 105.840098 105.838031 9.812242490520D+02 PT5150S Wed Mar 7 19:04:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.221705 -0.174833 -0.154487 -0.182526 -0.174275 0.029159 0.033169 0.301569 -0.410323 0.386346 0.207874 -0.265268 -0.507785 0.404094 -0.393415 -0.401554 -0.402160 -0.230629 -0.232874 -0.237537 0.230452 0.241478 0.275027 0.331287 0.289454 0.231428 0.323161 0.232246 0.237922 0.234706 0.00000 -14.22928 -14.22548 -10.03698 -10.00581 -9.99834 -9.99820 -9.97214 -9.97102 -9.96538 -9.93765 -9.92477 -9.92159 -9.91925 -9.91804 -9.91572 -1.12670 -1.12312 -1.03036 -0.97025 -0.96796 -0.85368 -0.79818 -0.78353 -0.75841 -0.73054 -0.68899 -0.67912 -0.67224 -0.64334 -0.60090 -0.56778 -0.54928 -0.54667 -0.52666 -0.50517 -0.50318 -0.48726 -0.48445 -0.47978 -0.47552 -0.46326 -0.45512 -0.44783 -0.44402 -0.42432 -0.42219 -0.40814 -0.39579 -0.39212 -0.38610 -0.38009 -0.34420 -0.33568 -0.32987 -0.32006 -0.31193 -0.29540 -0.28184 -0.27981 -0.27203 -0.26779 -0.25600 -0.25172 -0.24906 -0.23974 -0.23690 -0.15271 -0.15082 -0.08657 -0.06344 -0.05545 -0.05194 0.00112 0.02999 0.05253 0.05801 0.06530 0.07301 0.07916 0.09500 0.11329 0.11525 0.12133 0.12924 0.13130 0.13417 0.14101 0.14248 0.15757 0.16298 0.17142 0.18668 0.19344 0.20194 0.21016 0.21353 0.21474 0.22923 0.24055 0.24760 0.25255 0.26888 0.27427 0.27485 0.28142 0.28871 0.29438 0.30179 0.30892 0.31824 0.32556 0.33294 0.34028 0.34183 0.34972 0.35308 0.35363 0.35689 0.35984 0.36459 0.37411 0.38575 0.38863 0.39280 0.40380 0.40695 0.42293 0.42710 0.43361 0.45704 0.45860 0.46831 0.47149 0.48362 0.50295 0.50645 0.51686 0.53453 0.54147 0.55541 0.56066 0.58197 0.58615 0.59849 0.60923 0.61085 0.61697 0.63284 0.64117 0.64929 0.66203 0.67454 0.68669 0.69884 0.70866 0.72484 0.73924 0.76773 0.78390 0.79932 0.81744 0.82285 0.85318 0.87252 0.89717 0.90162 0.90674 0.92213 0.93076 0.95020 0.96980 0.97730 1.02097 1.03422 1.04954 1.06220 1.07427 1.09384 1.11679 1.16909 1.18327 1.21627 1.26221 1.27547 1.30082 1.32601 1.35805 1.36937 1.40751 1.47568 1.53189 1.56403 1.69957 1.74304 1.78162 22.20093 22.31461 22.49271 22.50198 22.53205 22.54158 22.58147 22.60088 22.64103 22.65539 22.66914 22.72311 22.76599 31.30729 31.33778 41.43373 41.43902 41.51107 41.53364 41.54773 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 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 -18.84642 -18.81716 -18.81547 -18.81339 -18.81318 -14.22928 -14.22548 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85931 0.94737 0.90511 1.00400 1.18771 1.24115 0.19539 0.35809 0.39945 1.13278 0.85880 0.99356 0.93204 1.16642 0.96605 1.14732 0.35473 0.24505 0.38943 1.13277 0.85879 0.99320 0.93246 0.90651 1.31520 1.05914 0.20737 0.43019 0.34097 1.13277 0.85882 0.99190 0.92972 1.28034 0.97310 1.03109 0.40261 0.27191 0.33164 1.13277 0.85881 0.99269 0.93060 1.25568 1.02436 1.00331 0.38744 0.29676 0.31413 1.15966 0.83051 0.89292 0.65032 0.95981 0.97473 0.97520 0.12214 0.15122 0.26786 1.15966 0.83047 0.89422 0.64333 1.00197 0.95168 0.95775 0.17809 0.14294 0.21872 1.17444 0.81392 0.78093 0.29062 0.79016 0.89227 0.85313 -0.04670 0.06220 0.10066 1.17440 0.81404 0.74597 0.69169 0.84590 0.83829 0.90901 0.09363 0.12966 0.17522 1.17437 0.81397 0.75375 0.41137 0.87580 0.82629 0.89241 -0.14698 0.10488 -0.11499 1.17431 0.81391 0.75704 0.40566 0.91516 0.82831 0.84788 -0.15657 0.03278 0.10925 1.17430 0.81413 0.74792 0.54139 0.92327 0.87571 0.84593 -0.00499 0.14030 0.21618 1.17437 0.81395 0.75686 0.59902 0.92065 0.88245 0.81630 0.16754 0.16523 0.18195 1.17434 0.81400 0.76425 0.36515 0.77892 0.91872 0.89328 -0.07345 -0.11040 0.04764 1.17440 0.81397 0.75634 0.58929 0.92889 0.87657 0.80103 0.13026 0.15058 0.16913 1.17438 0.81408 0.75004 0.55131 0.91607 0.81161 0.88757 0.06968 0.23864 0.19714 1.17439 0.81398 0.75206 0.58385 0.93774 0.79675 0.87727 0.09024 0.18669 0.17440 1.17442 0.81415 0.75602 0.51985 0.91999 0.79785 0.88516 0.06450 0.17936 0.11176 1.17442 0.81413 0.75664 0.52353 0.91195 0.80094 0.88875 -0.02362 0.22067 0.15061 1.17443 0.81416 0.75670 0.53068 0.93737 0.79437 0.86850 0.13839 0.17800 0.04191 0.51253 0.25246 0.51025 0.25203 0.51358 0.21241 0.49695 0.17093 0.50455 0.20132 0.51600 0.25651 0.50984 0.19607 0.51570 0.25358 0.51507 0.25015 0.51535 0.25145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.229906 -0.186173 -0.176621 -0.203900 -0.196562 0.015642 0.021165 0.288373 -0.417805 0.409134 0.272263 -0.274140 -0.478313 0.427537 -0.390463 -0.410520 -0.387371 -0.223058 -0.218021 -0.234527 0.235010 0.237727 0.274006 0.332119 0.294125 0.227492 0.294098 0.230716 0.234779 0.233195 0.00000 -2.03220354e+00 1.64447909e+00 -1.37322909e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1653 4.1798 -3.4904 7.5057 -135.7753 -120.1690 -112.7401 -2.1190 0.8573 -0.5882 -12.8805 2.7258 10.1547 -2.1190 0.8573 -0.5882 -319.1865 13.2144 -54.8995 -5.5338 -34.5258 -32.5205 -9.0341 13.6929 -37.4256 23.2675 -9272.6709 -1044.6733 -803.5554 -123.1606 -355.7066 24.2786 371.2152 -319.7151 328.4955 -1682.4489 -1495.3619 -313.2884 57.6706 -126.2849 -14.6197 0 -985.6124054 6.367E-9 3.865E-5 -9.5763427,2.0265701,7.5497726,-1.5754484,0.6373617,-0.4372902 C01 [X(C13H10N2O5)] -2.0322035 1.6444791 -1.3732291 @ -0.000040790 -0.000048534 -0.000018985 0.000009822 0.000003351 -0.000010808 -0.000030065 0.000048738 -0.000021640 -0.000010701 -0.000004329 -0.000004524 -0.000016660 0.000008018 -0.000011930 -0.000032720 -0.000110300 0.000077185 0.000125741 -0.000007502 0.000023154 0.000022201 0.000016143 0.000040056 0.000017292 0.000032605 0.000004711 -0.000002960 -0.000039056 0.000052363 0.000097806 0.000136426 -0.000087219 -0.000019445 -0.000024351 0.000001356 -0.000029688 -0.000047816 0.000032193 -0.000166729 0.000022487 -0.000037083 0.000074652 -0.000000454 0.000006485 -0.000019823 -0.000002966 -0.000019924 0.000022189 0.000021261 -0.000024057 0.000016337 0.000021082 -0.000007196 -0.000030350 0.000010463 -0.000006577 0.000008078 -0.000018535 0.000021382 -0.000001526 -0.000010598 0.000005979 -0.000002123 -0.000001486 -0.000006309 -0.000003481 -0.000003513 -0.000006451 0.000011639 0.000004595 0.000003715 -0.000003512 -0.000001810 -0.000005391 0.000004182 -0.000000786 -0.000005321 0.000002066 -0.000003590 0.000001285 -0.000001909 -0.000000667 -0.000001136 0.000002221 0.000000964 0.000004379 -0.000001743 0.000000157 0.000000307 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000262266 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32437.inp" -scrdir="/scratch/" chk=000262266-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 000262266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000053 0.024441 0.009078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.8085788448 220 520 220 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.032359 0.000000 2.705181 2.280747 0.000000 6.388215 6.330817 7.091251 0.000000 6.367506 4.898700 6.186677 2.284516 0.000000 2.855059 1.291873 1.287599 6.085610 5.047341 0.000000 5.671917 5.095202 6.011948 1.292545 1.290652 4.945462 0.000000 1.370556 3.632927 2.938378 5.034325 5.042618 2.549757 4.304408 0.000000 1.484937 5.514356 4.034415 7.086645 7.458087 4.333072 6.590774 2.470766 0.000000 2.421324 6.096770 4.315452 8.552450 8.756108 4.952524 7.979042 3.714905 1.515820 0.000000 2.399407 2.367495 2.387925 4.790329 4.172653 1.484350 3.768915 1.433074 3.771722 4.801203 0.000000 2.469630 4.785430 4.321155 4.174217 4.804481 3.829810 3.779300 1.424074 2.914001 4.396605 2.450297 0.000000 3.695098 2.778598 3.562596 3.642499 2.769878 2.459883 2.487519 2.473581 4.943533 6.111246 1.403624 2.835482 0.000000 4.194355 4.169205 4.743767 2.372418 2.374920 3.754979 1.477873 2.826541 5.142938 6.509345 2.418307 2.430123 1.406924 0.000000 3.734736 5.006923 5.061461 2.772777 3.651402 4.302571 2.496082 2.458466 4.315644 5.791910 2.819665 1.401934 2.460075 1.412967 0.000000 3.711595 7.422371 5.703892 9.558942 9.954667 6.318395 9.099285 4.933993 2.527452 1.416550 6.109891 5.393546 7.377000 7.652548 6.790045 0.000000 2.768785 5.677192 3.655981 9.094161 8.970036 4.586373 8.359255 4.095496 2.554490 1.416440 4.843786 5.093592 6.230608 6.889290 6.419905 2.450785 0.000000 4.845754 8.253737 6.419526 10.910237 11.190943 7.200392 10.394567 6.150348 3.830892 2.452999 7.211388 6.737439 8.539946 8.931345 8.138815 1.412580 2.831546 0.000000 4.165009 6.725757 4.694547 10.505071 10.324612 5.739558 9.752906 5.498760 3.845514 2.447408 6.174098 6.498412 7.570867 8.286009 7.831766 2.821623 1.412885 2.445685 0.000000 5.029628 7.951495 5.998482 11.340212 11.360208 6.955897 10.689949 6.388422 4.348051 2.833251 7.241353 7.211904 8.627133 9.212736 8.597339 2.448108 2.453965 1.414046 1.414012 0.000000 2.128151 5.960477 4.807910 6.973493 7.544727 4.888925 6.598191 2.810807 1.107869 2.179345 4.161208 2.906619 5.190707 5.209322 4.247290 2.707594 3.412386 4.096878 4.588209 4.866306 0.000000 2.110170 6.001590 4.441920 6.868000 7.421852 4.755631 6.481869 2.703474 1.109935 2.180278 4.036990 2.811229 5.069650 5.092047 4.142699 3.035078 3.108011 4.301564 4.352982 4.837709 1.806058 0.000000 2.746336 5.751668 5.038592 4.818725 5.765776 4.727028 4.650310 2.185319 2.589957 4.097695 3.446868 1.092415 3.927703 3.417014 2.156285 4.871191 5.043054 6.262693 6.395682 6.918022 2.373737 2.330040 0.000000 4.569653 2.484621 3.838358 3.990691 2.450024 2.655020 2.708802 3.464294 5.908009 6.973316 2.172879 3.928505 1.093088 2.179149 3.451068 8.277169 6.938387 9.374912 8.216284 9.350630 6.193833 6.074530 5.020638 0.000000 4.643874 6.067920 6.136873 2.425121 3.972324 5.394651 2.691289 3.457307 4.986303 6.497653 3.912420 2.181974 3.438701 2.166963 1.093167 7.362634 7.257655 8.748148 8.659217 9.326441 4.782834 4.692444 2.504605 4.338323 0.000000 4.088982 7.952692 6.399642 9.402280 10.028690 6.853618 9.077590 5.138381 2.730457 2.185070 6.432306 5.324183 7.593324 7.682212 6.675564 1.097714 3.447256 2.175300 3.919268 3.440047 2.512517 3.128881 4.627635 8.559607 7.108040 0.000000 2.406239 4.746351 2.618492 8.534206 8.204375 3.651885 7.700324 3.585939 2.762812 2.175364 4.078987 4.759163 5.461315 6.258150 5.978962 3.439695 1.094332 3.925692 2.184383 3.448420 3.725152 3.246634 4.933183 6.079027 6.903403 4.348133 0.000000 5.820283 9.288245 7.501277 11.718523 12.116009 8.248438 11.271847 7.088008 4.702097 3.443885 8.204329 7.561691 9.506977 9.824333 8.954054 2.176011 3.926998 1.095470 3.440249 2.180751 4.800043 5.120054 6.987134 10.369150 9.487264 2.499661 5.021095 0.000000 4.794522 6.752995 4.712139 11.042982 10.663363 5.869648 10.203754 6.063784 4.724769 3.437792 6.530953 7.182153 7.915791 8.763690 8.455341 3.917036 2.172942 3.439252 1.095460 2.179144 5.535334 5.198552 7.199976 8.445107 9.343198 5.014646 2.511112 4.347184 0.000000 6.091875 8.808229 6.854543 12.423475 12.393570 7.867551 11.753282 7.453521 5.443513 3.928796 8.251857 8.303678 9.646630 10.276454 9.686325 3.441253 3.446089 2.180249 2.181122 1.095546 5.941885 5.909576 8.011153 10.330931 10.420924 4.344378 4.354096 2.513670 2.512608 0.000000 C13H10N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:20,18,19,16,17,15,12,13,9,10,14,11,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30OO1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s3;s4s5;s1;s1;s9;s6s8;s8;s11;s7s13;s12s14;s10;s10;s16;s17;s18s19;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8088680 0.1478231 0.1265919 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= 9870 NPrTT= 51810 LenC2= 8261 LenP2D= 26865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.84D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -985.062761756905 -985.174762712608 -0.112000955703 -975.896563198902 9.278199513707 -985.071701591555 -9.175138392653 -985.514897309379 -0.443195717824 -983.498847335809 2.016049973569 -985.222148800007 -1.723301464197 -985.361967350237 -0.139818550230 -985.582845032255 -0.220877682018 -985.598299998627 -0.015454966372 -985.610457326571 -0.012157327945 -985.612053583267 -0.001596256696 -985.612324917140 -0.000271333873 -985.612349076866 -0.000024159726 -985.612354002650 -0.000004925784 -985.612408850025 -0.000054847374 -985.612406731378 0.000002118647 -985.612408843286 -0.000002111908 -985.612408919556 -0.000000076271 -985.612409610747 -0.000000691191 -985.612409647050 -0.000000036303 -985.612409651327 -0.000000004277 -985.612409652464 -0.000000001137 -985.612409652558 -0.000000000094 -985.612409652589 -0.000000000031 -985.612409653 25 9.812241280627e+02 -5.142548266519e+03 1.755903149959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906148. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 8.52D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 7.46D+02 7.35D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.65D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.59D-03 3.90D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 4.46D-07 4.46D-05. 22 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 4.61D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 6.75D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.320 -8.821 189.266 0.354 -5.351 77.624 574.792 -5.484 472.903 26.327 -3.367 143.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.600S Wed Mar 7 19:12:29 2018 -18.84641 -18.81717 -18.81547 -18.81339 -18.81319 -14.22928 -14.22548 -10.03697 -10.00582 -9.99834 -9.99820 -9.97214 -9.97102 -9.96538 -9.93765 -9.92477 -9.92160 -9.91925 -9.91805 -9.91572 -1.12670 -1.12312 -1.03036 -0.97025 -0.96796 -0.85368 -0.79819 -0.78353 -0.75841 -0.73054 -0.68899 -0.67912 -0.67224 -0.64334 -0.60090 -0.56778 -0.54928 -0.54667 -0.52667 -0.50517 -0.50318 -0.48725 -0.48445 -0.47978 -0.47552 -0.46325 -0.45512 -0.44783 -0.44402 -0.42433 -0.42219 -0.40814 -0.39579 -0.39212 -0.38610 -0.38009 -0.34420 -0.33568 -0.32988 -0.32006 -0.31193 -0.29539 -0.28184 -0.27981 -0.27203 -0.26779 -0.25599 -0.25172 -0.24906 -0.23974 -0.23690 -0.15270 -0.15082 -0.08657 -0.06344 -0.05546 -0.05195 0.00113 0.02998 0.05253 0.05801 0.06530 0.07300 0.07916 0.09500 0.11330 0.11525 0.12132 0.12924 0.13130 0.13417 0.14101 0.14247 0.15757 0.16298 0.17142 0.18669 0.19343 0.20193 0.21014 0.21355 0.21473 0.22923 0.24054 0.24758 0.25257 0.26886 0.27427 0.27477 0.28142 0.28870 0.29438 0.30180 0.30893 0.31824 0.32555 0.33293 0.34028 0.34183 0.34971 0.35307 0.35365 0.35686 0.35983 0.36459 0.37408 0.38571 0.38862 0.39280 0.40376 0.40696 0.42295 0.42708 0.43362 0.45703 0.45859 0.46832 0.47151 0.48362 0.50297 0.50646 0.51686 0.53452 0.54146 0.55542 0.56068 0.58198 0.58615 0.59851 0.60925 0.61086 0.61699 0.63286 0.64118 0.64936 0.66203 0.67455 0.68672 0.69885 0.70866 0.72484 0.73927 0.76775 0.78389 0.79933 0.81744 0.82283 0.85318 0.87251 0.89716 0.90161 0.90674 0.92214 0.93075 0.95021 0.96979 0.97730 1.02097 1.03424 1.04951 1.06220 1.07425 1.09385 1.11675 1.16907 1.18326 1.21627 1.26222 1.27546 1.30082 1.32602 1.35804 1.36936 1.40751 1.47569 1.53188 1.56404 1.69958 1.74303 1.78164 22.20093 22.31461 22.49272 22.50198 22.53204 22.54158 22.58147 22.60088 22.64103 22.65539 22.66914 22.72311 22.76598 31.30729 31.33778 41.43373 41.43902 41.51107 41.53364 41.54773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.229959 -0.186173 -0.176614 -0.203900 -0.196556 0.015647 0.021155 0.288562 -0.417719 0.409132 0.272304 -0.274227 -0.478388 0.427476 -0.390406 -0.410486 -0.387477 -0.223090 -0.218034 -0.234522 0.234964 0.237687 0.273988 0.332133 0.294127 0.227482 0.294169 0.230738 0.234780 0.233208 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 O N N C C C C C C C C C C C C C -0.229959 -0.186173 -0.176614 -0.203900 -0.196556 0.015647 0.021155 0.288562 0.054933 0.409132 0.272304 -0.000239 -0.146256 0.427476 -0.096279 -0.183004 -0.093308 0.007647 0.016746 -0.001314 0.00000 -2.15015725e+00 -2.01954153e+00 -1.36150788e-01 2.93319820e+02 -8.82050383e+00 1.89266079e+02 3.54017931e-01 -5.35071690e+00 7.76235160e+01 -0.0005 0.0004 0.0005 0.6635 4.5408 7.0597 25.5060 29.1546 44.0634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3636 29.1265 44.0503 57.1261 60.3358 87.6807 113.0551 141.0522 155.8298 163.2124 208.6640 232.0987 294.6441 308.5609 342.2583 372.4097 402.6335 413.1329 448.6885 474.4839 500.1352 519.8149 561.4561 598.3569 615.7836 637.8594 656.0075 675.3780 704.0750 710.3593 744.3867 748.0969 755.9850 777.3993 820.6731 829.9210 859.7983 877.2029 919.1668 952.2375 955.4391 983.6549 985.1481 989.3266 1000.0326 1014.6811 1028.7742 1056.5195 1089.0907 1114.7689 1149.3664 1175.2268 1193.0465 1199.5811 1203.6143 1215.9422 1225.6079 1252.8975 1270.0191 1320.5176 1354.2927 1360.0300 1372.4035 1389.0701 1398.7709 1432.7113 1441.7909 1459.4628 1481.7395 1488.1031 1583.0996 1596.3208 1612.1537 1618.2413 2955.8951 3022.1542 3113.6080 3132.7238 3146.2012 3160.6692 3171.6116 3173.2900 3188.2466 3190.5251 6.7556 4.5676 7.4829 12.6802 9.6474 4.4974 5.9747 8.9316 5.5342 8.2698 6.1588 3.2668 8.0699 7.6948 9.1429 8.8880 2.8556 4.8568 3.8623 3.4467 7.2964 4.4643 5.7822 6.0131 6.5246 7.4805 7.5441 8.9624 2.2674 6.8162 1.4358 4.4961 11.5683 6.4570 3.9981 1.5678 1.2509 8.1798 1.3218 5.8226 1.5774 1.4093 1.3626 5.4694 1.4535 1.5502 2.1897 2.1383 1.5854 4.9335 1.3027 1.0538 1.1222 1.2982 8.7755 4.6209 2.0816 2.2132 2.1603 1.4303 1.9487 3.6942 11.6707 4.9448 7.6532 5.8845 2.1198 1.2989 2.2027 2.2648 8.8382 6.1488 7.0828 5.9363 1.0564 1.1055 1.0884 1.0869 1.0923 1.0963 1.1001 1.0883 1.0928 1.0965 0.0026 0.0023 0.0086 0.0244 0.0207 0.0204 0.0450 0.1047 0.0792 0.1298 0.1580 0.1037 0.4128 0.4316 0.6310 0.7263 0.2728 0.4884 0.4581 0.4572 1.0753 0.7107 1.0739 1.2684 1.4577 1.7932 1.9128 2.4086 0.6622 2.0265 0.4688 1.4825 3.8953 2.2991 1.5865 0.6362 0.5449 3.7085 0.6580 3.1107 0.8484 0.8034 0.7792 3.1541 0.8564 0.9403 1.3655 1.4063 1.1079 3.6122 1.0140 0.8575 0.9411 1.1006 7.4903 4.0253 1.8423 2.0470 2.0530 1.4694 2.1059 4.0259 12.9512 5.6215 8.8224 7.1166 2.5962 1.6302 2.8494 2.9549 13.0506 9.2317 10.8460 9.1591 5.4382 5.9491 6.2171 6.2849 6.3705 6.4529 6.5201 6.4567 6.5449 6.5766 0.5138 0.9142 0.6059 0.2266 0.9134 0.8037 6.0971 4.8101 4.1977 0.4412 0.8281 4.4231 0.4598 0.5626 0.7571 0.8013 1.4260 0.7700 5.2785 6.6033 3.3667 6.2603 0.9853 1.4102 0.0386 14.0050 21.2364 33.1086 31.6293 10.4638 75.7160 5.5059 12.7258 1.7379 5.9831 41.8119 0.4075 9.5639 6.5742 141.9149 31.0640 0.8912 0.5802 0.1432 1.3321 1.9592 8.2835 59.1718 9.8683 5.5717 65.7302 0.0726 12.9336 5.5777 342.6409 299.9417 38.8717 231.1335 122.4187 9.4481 18.9882 78.4383 88.8433 7.3705 84.5149 16.2148 17.8004 74.2754 42.5142 36.7932 29.3362 5.1457 242.9826 0.3764 20.6543 19.4203 9.9066 1.9139 23.1761 15.4327 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