Gaussian 09 GINC-KIMIK2100 CBGUSER 000032021 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1398999999999 0 1 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30074.inp" -scrdir="/scratch/" chk=000032021.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032021 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 16 10 29 9 12 27 13 15 28 12 16 14 15 14 16 8 10 11 17 9 18 19 20 21 22 23 24 25 26 13 14 30 31 1.4206 0.9723 1.4428 1.4175 1.0141 1.3659 1.3698 1.0114 1.3455 1.3544 1.3715 1.3159 1.3549 1.3504 1.5446 1.5344 1.5338 1.0968 1.528 1.0975 1.0983 1.0947 1.0967 1.0957 1.0938 1.0954 1.0951 1.0953 1.3743 1.3884 1.0807 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 10 9 9 12 13 13 15 12 14 14 8 8 8 10 10 11 7 7 7 9 9 18 2 2 2 8 8 20 1 1 1 7 7 22 7 7 7 24 24 25 2 2 4 3 3 12 5 5 6 3 3 5 4 4 6 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 12 27 27 15 28 28 16 15 16 10 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 4 13 13 12 14 14 6 13 13 5 30 30 6 31 31 107.0846 124.6801 119.0875 116.1979 107.3962 126.5003 126.1035 116.9708 104.6419 112.3992 113.4383 109.1106 108.9739 110.2222 107.5974 107.3028 115.0946 109.4336 108.7031 108.2984 108.6606 106.2919 110.8322 110.4964 109.196 110.9933 108.238 106.9644 110.8343 107.8885 108.9152 109.8986 111.6479 107.5259 110.6105 111.7643 110.7811 107.8147 107.607 108.1071 120.3724 120.8806 118.747 134.9816 104.6651 120.3532 126.1711 111.1296 122.6993 112.1671 121.8594 125.9735 128.8304 115.5171 115.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 12 12 12 27 27 27 9 9 27 27 15 15 28 28 13 13 28 28 16 16 12 12 15 15 14 14 16 16 14 14 10 10 10 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 7 7 7 18 18 18 19 19 19 2 2 4 4 3 3 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 12 12 16 16 14 14 15 15 14 14 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 22 23 8 20 21 8 20 21 4 13 4 13 12 14 12 14 5 30 5 30 2 13 6 31 6 13 3 30 5 13 4 31 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 2 20 21 2 20 21 2 20 21 3 14 3 14 5 6 5 6 179.3509 58.9864 -57.4435 176.4218 -60.1108 57.2751 -1.3587 122.1087 -120.5053 0.0037 -179.9965 177.8421 -2.1582 -179.9921 0.0007 -0.0043 179.9885 -0.0004 179.9968 -179.9882 0.009 179.9903 -0.0094 0.0081 -179.9925 179.9891 0.0006 -0.0002 -179.9972 -179.9932 -0.0059 -0.0003 -179.9997 59.12 -63.0792 -178.7696 -177.586 60.2148 -55.4755 -60.7151 177.0857 61.3954 62.7029 -178.1357 -58.9119 -59.9791 59.1822 178.4061 -176.6813 -57.52 61.7039 60.1125 -60.0265 179.3466 -174.7003 65.1607 -55.4662 -57.8146 -177.9537 61.4194 62.6521 -60.5291 -177.626 -174.5399 62.279 -54.818 -59.4813 177.3375 60.2406 -0.0038 -179.9958 179.9959 0.0039 -0.0008 -179.9898 179.9933 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7154 LenP2D= 23625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.48D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00216 0.00327 0.00423 0.00562 0.00798 0.01149 0.01519 0.02071 0.02205 0.02213 0.02245 0.02304 0.02312 0.02370 0.02390 0.02479 0.03508 0.03630 0.04690 0.04767 0.04987 0.05090 0.05305 0.05433 0.05491 0.05532 0.05821 0.06088 0.08800 0.09389 0.11553 0.12550 0.13570 0.13967 0.14953 0.15333 0.15947 0.16005 0.16037 0.16093 0.16172 0.16351 0.17162 0.19309 0.20295 0.22035 0.22558 0.23205 0.23950 0.24558 0.24681 0.26206 0.26661 0.27914 0.29131 0.29341 0.29910 0.31642 0.33745 0.33908 0.33976 0.34092 0.34209 0.34243 0.34319 0.34624 0.34876 0.35352 0.35500 0.35945 0.37704 0.39634 0.40827 0.43969 0.45244 0.45756 0.46078 0.48074 0.50399 0.51191 0.52135 0.52891 0.53494 0.54547 0.57557 0.61009 RFO step: Lambda=-1.63615367D-07. 1 2 0.00082329 0.00000040 0.00000066 0.00000060 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 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 A52 A53 A54 A55 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.79551 1.86869 2.79244 2.61035 1.92796 2.65312 2.64812 1.92502 2.59022 2.59743 2.66695 2.53290 2.59500 2.56351 2.93016 2.91184 2.92281 2.09915 2.92137 2.09091 2.09869 2.08023 2.09442 2.09998 2.09507 2.09049 2.08686 2.09013 2.69923 2.70612 2.05658 2.06828 1.90593 2.17341 2.04316 2.06639 1.85951 2.23346 2.19020 2.07408 1.82772 1.97212 1.94915 1.92925 1.89492 1.93691 1.85252 1.89840 2.01182 1.89171 1.90067 1.87772 1.91027 1.86621 1.98040 1.86195 1.89588 1.93874 1.90671 1.87676 1.87417 1.92601 1.93268 1.90559 1.92638 1.89893 1.94252 1.92249 1.93870 1.89254 1.88251 1.88323 2.08303 2.15320 2.04694 2.36701 1.83653 2.07963 2.20729 1.92448 2.15140 1.97653 2.12896 2.17770 2.24218 2.01030 2.03070 -3.12776 1.08017 -1.02345 -2.00315 0.13746 2.15588 1.11504 -3.02753 -1.00911 0.03018 -3.10394 -3.08773 0.06134 3.13689 0.00183 0.00157 -3.13350 -0.00088 3.14055 3.13464 -0.00711 -3.12802 0.00655 -0.00689 3.13510 -3.13452 0.00169 -0.00049 3.14126 3.13799 0.00243 0.00213 -3.13987 1.06135 -1.04343 -3.06770 -3.05628 1.12213 -0.90214 -0.97527 -3.08005 1.17887 0.98795 3.07630 -1.12034 -1.17330 0.91505 3.00160 3.05011 -1.14472 0.94182 0.95846 -1.14124 3.05638 3.13103 1.03133 -1.05424 -1.12044 3.06305 0.97748 1.10210 -0.99549 -3.06298 -3.06869 1.11691 -0.95058 -1.04695 3.13864 1.07116 -0.00266 3.13172 -3.13692 -0.00254 -0.00222 3.13420 -3.13858 -0.00216 -0.00005 0.00000 0.00000 -0.00010 -0.00006 -0.00001 0.00001 0.00000 -0.00007 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00005 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00004 -0.00003 0.00005 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00008 0.00000 -0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 -0.00009 0.00000 0.00008 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00006 0.00008 0.00000 -0.00001 -0.00011 0.00009 -0.00013 0.00006 0.00001 0.00007 0.00000 0.00001 -0.00012 -0.00013 0.00020 -0.00005 0.00010 0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00006 0.00000 -0.00004 0.00005 0.00001 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0.00037 0.00017 0.00028 0.00023 0.00026 0.00037 0.00032 0.00027 0.00056 0.00059 0.00014 0.00042 0.00046 0.00014 0.00042 0.00045 -0.00028 0.00037 -0.00047 0.00018 0.00028 0.00028 -0.00020 -0.00019 -0.00025 -0.00002 -0.00004 -0.00016 -0.00010 -0.00007 0.00001 0.00000 -0.00017 0.00004 0.00006 0.00000 0.00005 -0.00003 0.00000 0.00002 0.00006 -0.00003 -0.00013 -0.00005 0.00005 -0.00007 0.00006 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00009 -0.00013 0.00000 0.00000 0.00029 -0.00019 0.00011 0.00009 0.00003 -0.00002 -0.00001 -0.00010 0.00000 0.00006 -0.00012 0.00016 0.00003 -0.00018 0.00006 0.00005 -0.00022 0.00011 0.00003 -0.00013 0.00022 0.00000 -0.00027 -0.00033 0.00047 0.00006 0.00020 -0.00013 0.00015 0.00006 0.00018 -0.00016 -0.00009 -0.00014 0.00000 -0.00002 0.00007 -0.00008 -0.00002 0.00005 -0.00011 -0.00005 0.00016 0.00006 0.00003 -0.00008 0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00005 -0.00002 -0.00014 0.00016 0.00184 0.00191 0.00193 -0.00080 -0.00113 -0.00122 -0.00051 -0.00084 -0.00093 0.00025 -0.00009 -0.00005 -0.00038 0.00016 -0.00043 0.00063 0.00005 0.00041 0.00017 -0.00006 -0.00029 -0.00026 0.00006 -0.00029 0.00052 -0.00004 -0.00010 -0.00019 0.00005 -0.00007 -0.00001 0.00026 -0.00055 0.00007 0.00030 0.00023 -0.00012 0.00011 0.00004 0.00005 0.00028 0.00021 0.00046 0.00053 0.00020 0.00046 0.00053 0.00020 0.00046 0.00053 0.00020 0.00106 0.00118 0.00108 0.00090 0.00102 0.00092 0.00090 0.00102 0.00092 -0.00040 0.00018 0.00017 -0.00049 0.00008 0.00007 -0.00045 0.00012 0.00011 -0.00016 0.00048 -0.00049 0.00016 0.00033 0.00028 -0.00013 -0.00018 2.79526 1.86867 2.79240 2.61019 1.92787 2.65306 2.64814 1.92502 2.59005 2.59747 2.66701 2.53290 2.59505 2.56349 2.93016 2.91186 2.92286 2.09912 2.92124 2.09086 2.09874 2.08016 2.09448 2.10001 2.09511 2.09047 2.08685 2.09013 2.69932 2.70599 2.05658 2.06828 1.90622 2.17321 2.04327 2.06648 1.85953 2.23344 2.19019 2.07399 1.82772 1.97218 1.94903 1.92942 1.89495 1.93674 1.85258 1.89845 2.01160 1.89182 1.90069 1.87759 1.91049 1.86621 1.98013 1.86162 1.89635 1.93881 1.90691 1.87663 1.87433 1.92607 1.93285 1.90543 1.92628 1.89879 1.94252 1.92247 1.93877 1.89246 1.88249 1.88328 2.08292 2.15315 2.04710 2.36707 1.83656 2.07954 2.20732 1.92448 2.15137 1.97648 2.12895 2.17775 2.24216 2.01016 2.03086 -3.12592 1.08208 -1.02152 -2.00395 0.13633 2.15467 1.11453 -3.02837 -1.01004 0.03042 -3.10403 -3.08778 0.06096 3.13704 0.00140 0.00220 -3.13345 -0.00047 3.14073 3.13458 -0.00740 -3.12828 0.00660 -0.00719 3.13562 -3.13457 0.00159 -0.00069 3.14131 3.13792 0.00242 0.00239 -3.14042 1.06142 -1.04313 -3.06747 -3.05640 1.12224 -0.90210 -0.97522 -3.07977 1.17908 0.98840 3.07683 -1.12014 -1.17284 0.91558 3.00180 3.05057 -1.14419 0.94203 0.95952 -1.14006 3.05747 3.13193 1.03235 -1.05331 -1.11954 3.06407 0.97840 1.10171 -0.99531 -3.06281 -3.06918 1.11698 -0.95051 -1.04740 3.13877 1.07127 -0.00282 3.13220 -3.13741 -0.00239 -0.00188 3.13448 -3.13872 -0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.002816 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.743714e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 16 10 29 9 12 27 13 15 28 12 16 14 15 14 16 8 10 11 17 9 18 19 20 21 22 23 24 25 26 13 14 30 31 1.4793 0.9889 1.4777 1.3813 1.0202 1.404 1.4013 1.0187 1.3707 1.3745 1.4113 1.3404 1.3732 1.3566 1.5506 1.5409 1.5467 1.1108 1.5459 1.1065 1.1106 1.1008 1.1083 1.1113 1.1087 1.1062 1.1043 1.106 1.4284 1.432 1.0883 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A52 A53 A54 A55 10 9 9 12 13 13 15 12 14 14 8 8 8 10 10 11 7 7 7 9 9 18 2 2 2 8 8 20 1 1 1 7 7 22 7 7 7 24 24 25 2 2 4 3 3 12 5 5 6 3 3 5 4 4 6 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 12 27 27 15 28 28 16 15 16 10 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 4 13 13 12 14 14 6 13 13 5 30 30 6 31 31 109.2019 124.5271 117.0646 118.3952 106.5418 127.9678 125.4893 118.8362 104.7207 112.9941 111.6782 110.5382 108.571 110.977 106.1418 108.7702 115.2688 108.3867 108.9001 107.5853 109.4501 106.9259 113.4685 106.6821 108.6262 111.0819 109.2462 107.5302 107.3823 110.3522 110.7342 109.182 110.3732 108.8009 111.2983 110.1506 111.0794 108.4345 107.86 107.9009 119.3487 123.369 117.281 135.6197 105.2256 119.1537 126.4685 110.2647 123.266 113.247 121.9802 124.7728 128.4677 115.182 116.3503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 29 29 29 12 12 12 27 27 27 9 9 27 27 15 15 28 28 13 13 28 28 16 16 12 12 15 15 14 14 16 16 14 14 10 10 10 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 7 7 7 18 18 18 19 19 19 2 2 4 4 3 3 12 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 12 12 16 16 14 14 15 15 14 14 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 7 22 23 8 20 21 8 20 21 4 13 4 13 12 14 12 14 5 30 5 30 2 13 6 31 6 13 3 30 5 13 4 31 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 2 20 21 2 20 21 2 20 21 3 14 3 14 5 6 5 -179.2072 61.8891 -58.6394 -114.7719 7.876 123.523 63.8873 -173.4648 -57.8178 1.729 -177.8428 -176.9137 3.5145 179.7305 0.1047 0.0898 -179.536 -0.0505 179.9403 179.6017 -0.4075 -179.2224 0.3752 -0.395 179.628 -179.595 0.0967 -0.0284 179.9812 179.7935 0.1394 0.122 -179.9012 60.8108 -59.7843 -175.7661 -175.1118 64.2931 -51.6887 -55.879 -176.4741 67.544 56.6052 176.2589 -64.1908 -67.2252 52.4285 171.9789 174.7585 -65.5877 53.9626 54.9157 -65.3881 175.1177 179.3947 59.0909 -60.4033 -64.1965 175.4997 56.0055 63.1459 -57.0374 -175.4957 -175.8228 63.9939 -54.4644 -59.9857 179.831 61.3727 -0.1523 179.4343 -179.7322 -0.1456 -0.1271 179.5764 -179.8275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1398999999999 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654052 0.000000 7.281704 3.077539 0.000000 6.117068 2.397581 3.677805 0.000000 8.986408 4.700999 2.229007 4.081747 0.000000 8.294480 4.232650 3.484400 2.439548 2.431074 0.000000 2.433744 3.051477 5.381671 5.196929 7.367289 7.164211 0.000000 3.014878 2.446316 5.273727 4.413966 7.113144 6.589498 1.544618 0.000000 3.681582 1.442764 4.520190 2.918850 6.047310 5.195508 2.592817 1.528024 0.000000 1.420586 3.710369 6.033739 5.402068 7.807052 7.383336 1.534433 2.574065 3.123140 0.000000 2.919976 4.414614 6.535737 6.644872 8.639404 8.600207 1.533778 2.507902 3.909556 2.516739 0.000000 5.781977 1.417497 2.531426 1.345512 3.566446 2.815176 4.403612 3.810593 2.533413 4.838745 5.809176 0.000000 6.832642 2.428497 1.365898 2.340443 2.276307 2.407439 5.224230 4.857614 3.776676 5.723981 6.551852 1.374278 0.000000 7.999295 3.699947 2.180269 2.723057 1.371513 1.354861 6.556633 6.144921 4.929952 6.929486 7.919838 2.396810 1.388404 0.000000 8.569924 4.371907 1.369837 4.464673 1.315948 3.445483 6.726815 6.633911 5.804429 7.303955 7.871400 3.569376 2.204754 2.127255 0.000000 7.372613 3.615047 3.950441 1.354371 3.567305 1.350385 6.482709 5.758530 4.272037 6.625639 7.943663 2.301674 2.620719 2.248008 4.329072 0.000000 3.354109 2.743022 4.523829 5.012494 6.592252 6.698114 1.096764 2.165723 2.843467 2.138915 2.134480 4.006471 4.576298 5.928142 5.840779 6.205576 0.000000 2.729138 3.375335 6.319505 5.016074 8.073377 7.331986 2.172169 1.097475 2.142972 2.843351 2.738359 4.644040 5.800630 7.027918 7.668886 6.367899 3.070394 0.000000 3.988206 2.683333 5.176895 4.765998 7.099582 6.785030 2.163381 1.098338 2.148296 3.504091 2.688614 4.026465 4.918603 6.231941 6.525320 6.062663 2.490529 1.757015 0.000000 3.244113 2.094256 5.004794 2.927311 6.341061 5.254565 2.868217 2.175245 1.094678 2.816665 4.272356 2.854747 4.139937 5.157850 6.221205 4.224966 3.227415 2.503736 3.067959 0.000000 4.418915 2.079618 4.984201 2.874707 6.306016 5.205820 3.512204 2.141615 1.096695 4.096269 4.649454 2.817402 4.107754 5.117658 6.195727 4.171755 3.832062 2.414505 2.456027 1.761145 0.000000 2.043267 4.472119 6.382427 6.203346 8.186714 7.992369 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-0.02556 -0.07675 0.00863 -0.00264 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13227 0.85957 0.94013 0.90574 1.17723 1.17449 1.11739 0.39593 0.37136 0.37090 1.15909 0.83121 0.81545 0.72509 0.95660 0.96502 1.19984 0.13065 0.12256 0.49008 1.15911 0.83108 0.83422 0.70114 1.01218 0.99449 1.14334 0.14054 0.11371 0.44298 1.15965 0.83040 0.88270 0.71708 1.04255 1.02640 0.89682 0.07087 0.09319 0.29940 1.15976 0.83029 0.89278 0.72659 1.14132 0.91259 0.88445 0.26705 -0.10253 0.27784 1.15978 0.83027 0.89542 0.72949 1.11689 0.94399 0.86809 0.21206 -0.07546 0.27678 1.17431 0.81413 0.72832 0.52767 0.88574 0.88226 0.85748 0.06647 0.07019 0.02627 1.17425 0.81417 0.72191 0.64349 0.89265 0.89982 0.88726 0.13751 0.14821 0.13941 1.17424 0.81425 0.73292 0.62275 0.81887 0.88235 0.96406 0.04713 0.09045 0.22035 1.17435 0.81422 0.74515 0.60710 0.83234 0.85512 0.92658 0.12603 0.13373 0.17209 1.17422 0.81430 0.72552 0.69146 0.89256 0.91464 0.91531 0.16028 0.22129 0.20564 1.17430 0.81409 0.77258 0.18833 0.86780 0.91191 0.81317 0.01185 0.06633 0.17253 1.17407 0.81396 0.75512 0.25773 0.97329 0.83029 0.90051 0.03360 -0.02681 0.21355 1.17423 0.81401 0.77365 0.32050 0.89058 0.90593 0.83739 0.22330 -0.05626 0.21806 1.17435 0.81415 0.77924 0.42344 0.80428 0.97907 0.81609 0.11932 0.14717 0.20198 1.17441 0.81422 0.78112 0.46849 0.84723 0.97209 0.76393 0.21335 0.16975 0.21485 0.52398 0.30243 0.51270 0.24057 0.51761 0.27572 0.51884 0.23698 0.51746 0.23833 0.52424 0.28033 0.52554 0.26094 0.51593 0.27640 0.51129 0.23979 0.51553 0.27367 0.50627 0.21716 0.49592 0.20272 0.49874 0.14621 0.51500 0.21940 0.52084 0.23064 6.2090 5.1065 0.2802 8.0440 -127.0052 -85.3190 -90.4643 -6.3173 10.0420 -2.8881 -26.0757 15.6105 10.4652 -6.3173 10.0420 -2.8881 80.1408 25.5841 13.7983 -31.6637 10.8506 15.5853 17.6454 -10.2344 4.2004 -9.8646 -6362.4967 -905.2870 -342.9334 -96.8427 246.0880 -99.9482 -3.4161 68.8497 -12.2448 -1005.6855 -841.8998 -226.4039 -40.0669 20.2340 -42.4550 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 0 206.1398999999999 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659884 0.000000 7.485776 3.196199 0.000000 4.602840 2.375466 3.768928 0.000000 8.441485 4.806067 2.289750 4.152742 0.000000 6.807761 4.263393 3.575909 2.459533 2.486220 0.000000 2.434061 3.147314 5.649003 3.891020 6.937359 5.928542 0.000000 2.891545 2.528430 5.508870 3.938320 7.095546 6.212719 1.550573 0.000000 3.575497 1.477694 4.672876 2.891009 6.168777 5.217503 2.615453 1.545922 0.000000 1.479321 3.796634 6.284225 3.605243 7.151705 5.637948 1.540879 2.558070 3.127096 0.000000 2.989006 4.516103 6.810974 5.413311 8.178843 7.326794 1.546682 2.545439 3.958113 2.544192 0.000000 5.096524 1.381336 2.622585 1.370685 3.668624 2.882811 3.765790 3.596015 2.530919 4.028971 5.221399 0.000000 6.419735 2.473624 1.403973 2.390356 2.332894 2.468546 4.868765 4.816635 3.851590 5.229797 6.201717 1.428372 0.000000 7.129593 3.756029 2.253402 2.754439 1.411291 1.373215 5.818425 5.975310 4.995871 5.890073 7.162617 2.466541 1.432018 0.000000 8.571293 4.497841 1.401326 4.546095 1.340354 3.515437 6.800878 6.812331 5.958874 7.297007 7.949229 3.668870 2.248369 2.179368 0.000000 5.585603 3.625784 4.052842 1.374501 3.633246 1.356553 5.012225 5.262726 4.265227 4.534631 6.473588 2.363339 2.689127 2.276255 4.410955 0.000000 3.373938 2.791464 4.770387 3.498922 6.013727 5.229069 1.110822 2.176076 2.826136 2.135406 2.175275 3.187182 4.067797 4.990580 5.853945 4.506435 0.000000 2.507061 3.449057 6.545420 4.639567 8.087532 7.025419 2.170453 1.106462 2.155853 2.781073 2.800947 4.495049 5.796162 6.909435 7.851223 5.957358 3.081536 0.000000 3.872670 2.790149 5.464562 4.664893 7.301084 6.780632 2.180197 1.110579 2.183265 3.507565 2.707732 4.024664 5.046392 6.332023 6.818142 5.982955 2.548257 1.781332 0.000000 3.156499 2.080687 5.074088 2.383277 6.205887 4.833156 2.869414 2.196795 1.100808 2.793009 4.316166 2.582370 4.005779 4.903210 6.230565 3.695451 3.152722 2.529511 3.105921 0.000000 4.263338 2.111427 5.131409 3.683802 6.755984 5.937095 3.550709 2.178943 1.108319 4.092933 4.723900 3.248781 4.459009 5.651359 6.448615 5.023894 3.848479 2.442734 2.518886 1.781888 0.000000 2.136998 4.620301 6.730131 4.177010 7.387108 5.860552 2.175877 3.512879 4.155701 1.111260 2.718258 4.662922 5.695391 6.188617 7.615469 4.861353 2.493971 3.772328 4.334346 3.828788 5.163504 0.000000 2.139815 3.327900 5.707479 2.611463 6.385051 4.681653 2.189267 2.846128 2.822732 1.108664 3.505915 3.283452 4.514824 5.054745 6.651834 3.500640 2.431477 3.199885 3.860941 2.211685 3.817901 1.805033 0.000000 3.968926 4.622331 6.725400 5.922351 8.309793 7.770968 2.204299 2.768164 4.210735 3.514052 1.106237 5.479613 6.333483 7.416037 7.904884 7.031446 2.557744 3.131088 2.462913 4.807721 4.847492 3.752666 4.363133 0.000000 2.643166 5.147224 7.715656 5.992330 9.089227 8.066109 2.188273 2.834715 4.301688 2.785056 1.104318 5.927916 7.034446 7.998367 8.893248 7.092292 3.094204 2.639457 3.096125 4.561226 4.927033 3.031520 3.831172 1.793291 0.000000 3.434561 5.182721 7.143867 5.764537 8.300546 7.432713 2.201389 3.514560 4.796503 2.810511 1.106047 5.668215 6.526504 7.334209 8.155305 6.653872 2.501264 3.826646 3.719913 5.038356 5.665023 2.523775 3.786802 1.788186 1.787099 0.000000 5.382631 1.020233 2.914198 3.288986 4.893542 4.853632 3.579798 2.871104 2.143910 4.521612 4.733865 2.071072 2.669310 4.085312 4.307262 4.431042 3.133515 3.837991 2.721815 2.989810 2.486588 5.297167 4.206943 4.598113 5.430817 5.428371 0.000000 7.628880 3.190555 1.018676 4.358979 3.256801 4.538139 5.643328 5.346967 4.626275 6.496254 6.685456 3.057843 2.183714 3.250525 2.158446 4.868865 4.811900 6.382756 5.105990 5.228065 4.960207 7.006141 6.045993 6.444663 7.582503 7.103425 2.597681 0.000000 0.988866 5.297660 8.032831 4.830268 8.770682 6.917113 3.303092 3.794467 4.248379 2.031872 3.874741 5.551096 6.866555 7.418315 9.036555 5.644371 4.128426 3.397450 4.818900 3.614672 4.914397 2.416896 2.401335 4.900765 3.505911 4.156579 6.109969 8.272820 0.000000 9.545579 5.378551 2.182552 5.622539 2.155181 4.537086 7.661392 7.648532 6.854725 8.262184 8.716225 4.682601 3.286426 3.237824 1.088298 5.490426 6.688333 8.704301 7.537447 7.212593 7.281994 8.560080 7.671471 8.569724 9.691289 8.908099 5.038667 2.570827 10.049748 0.000000 5.552781 4.464244 5.145683 2.089824 4.549250 2.087143 5.431817 5.768061 4.834188 4.650238 6.859006 3.325317 3.783008 3.270786 5.441368 1.094489 5.072619 6.318277 6.612593 4.063627 5.583575 4.890012 3.581952 7.547121 7.367795 6.981403 5.352197 5.960778 5.418075 6.508244 0.000000 1.0505993 0.2698300 0.2445341 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7253 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -737.777919233950 -737.784454940983 -0.006535707033 -737.986491412788 -0.202036471804 -737.982033767380 0.004457645407 -738.056110773839 -0.074077006459 -738.058400334078 -0.002289560239 -738.058717294888 -0.000316960810 -738.058813153735 -0.000095858846 -738.058817218158 -0.000004064423 -738.058844875239 -0.000027657082 -738.058844799140 0.000000076099 -738.058845114564 -0.000000315423 -738.058845171262 -0.000000056698 -738.058845176442 -0.000000005180 -738.058845177128 -0.000000000686 -738.058845177169 -0.000000000041 -738.058845177175 -0.000000000006 -738.058845177 17 7.357556609945e+02 -3.871886022290e+03 1.322347923603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44279987e+00 2.00906569e+00 1.10237429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019715312 -0.015431095 -0.020216170 -0.038250098 -0.000386524 0.009653682 0.026479070 0.026181850 -0.005366111 0.013735528 -0.010124210 -0.002436595 -0.034501099 0.004222887 0.007059035 -0.007404081 -0.013131595 0.001473971 0.010151299 -0.006788721 -0.003673827 -0.000475360 -0.001397213 0.004531214 0.006663690 -0.006894042 -0.006820304 -0.015487286 0.014101560 0.003418959 0.000887391 0.003706058 -0.000456490 0.061706790 -0.000466402 -0.012782618 0.000947725 0.012534220 -0.000386246 -0.019340516 -0.024822525 0.003870995 -0.007147863 0.025521832 0.001441718 -0.013398106 -0.013701277 0.002908779 -0.006676721 0.005073536 0.005257607 0.004018747 -0.003042956 0.001188518 -0.000645113 0.004398501 -0.006033753 0.000640421 -0.005257126 0.005443048 -0.002156571 -0.006960045 -0.003577990 -0.002216288 0.013327012 0.005562573 -0.013996262 -0.001273354 0.002049861 -0.001296293 0.003989501 -0.006018884 0.003213181 -0.004494665 0.000451003 0.003676345 0.004351415 0.004461325 0.003882374 0.003507559 -0.001019893 0.003168359 0.006009961 -0.000627422 0.007598716 -0.010341843 0.009975040 -0.002715951 0.004639892 0.000520063 -0.000777340 -0.007052191 0.000148912 0.061706790 0.012300459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.079354836627 -738.079378776181 -0.000023939554 -738.079378583776 0.000000192405 -738.079378909584 -0.000000325809 -738.079378945504 -0.000000035919 -738.079378956432 -0.000000010928 -738.079378957321 -0.000000000888 -738.079378957343 -0.000000000022 -738.079378957363 -0.000000000020 -738.079378957 9 7.346532184061e+02 -3.893009085086e+03 1.333920111384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 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 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 -18.753306 -14.080966 -14.040623 -14.003810 -14.000275 -13.993496 -10.004079 -9.982005 -9.965422 -9.963427 -9.957222 -9.935610 -9.932551 -9.902791 -9.895634 -9.877523 -0.960214 -0.916937 -0.908473 -0.871930 -0.826339 -0.793891 -0.733905 -0.713840 -0.667215 -0.614875 -0.606413 -0.599417 -0.585497 -0.558139 -0.547163 -0.501108 -0.490750 -0.471201 -0.456890 -0.449494 -0.425193 -0.420005 -0.415117 -0.411227 -0.389168 -0.384362 -0.373929 -0.359144 -0.355392 -0.336737 -0.320734 -0.319102 -0.308303 -0.291168 -0.284072 -0.264441 -0.258339 -0.249142 -0.243175 -0.229125 -0.211826 -0.199197 -0.197815 -0.067685 -0.043288 -0.005638 0.001383 0.040078 0.061009 0.086089 0.092511 0.095217 0.102756 0.109155 0.118778 0.122810 0.127455 0.133415 0.139617 0.144980 0.156825 0.163196 0.168418 0.170748 0.176888 0.188499 0.192038 0.199850 0.204505 0.208270 0.219662 0.222364 0.228120 0.241951 0.252450 0.255253 0.267406 0.276537 0.286130 0.290565 0.292399 0.301269 0.312540 0.312859 0.320791 0.328858 0.343342 0.350767 0.357898 0.360603 0.377747 0.381199 0.387890 0.395610 0.397795 0.409768 0.422822 0.433620 0.443107 0.455604 0.461494 0.470347 0.483157 0.494578 0.504311 0.519187 0.549103 0.564668 0.573844 0.581465 0.590680 0.616349 0.629225 0.644053 0.649554 0.668907 0.687193 0.705065 0.729902 0.739275 0.748248 0.764007 0.776687 0.796672 0.810666 0.833893 0.841774 0.873270 0.876872 0.900445 0.922763 0.948512 0.957365 0.972991 0.992598 1.007879 1.046656 1.056251 1.066671 1.097506 1.108928 1.119558 1.135665 1.144837 1.157209 1.170473 1.184416 1.220853 1.247524 1.290877 1.339525 1.365601 1.395923 1.414260 1.478391 1.487735 1.545257 1.705365 22.336020 22.443882 22.475240 22.496507 22.567828 22.580398 22.624465 22.656139 22.674770 22.689482 31.444810 31.491885 31.500567 31.546066 31.567289 41.485346 29.119451 22.045043 22.045887 22.046805 22.045791 22.046024 15.956698 15.955421 15.953781 15.952717 15.956244 15.958503 15.959650 15.958949 15.957502 15.956913 1.786694 2.541204 1.851269 1.906155 2.081336 2.125019 1.500543 1.729228 1.561899 1.670967 1.497447 1.691534 1.574192 1.635338 1.431343 1.440829 1.703043 1.656162 1.449544 1.424961 1.140146 1.395470 1.482013 1.123142 1.167432 1.316024 1.544254 1.250107 1.247015 1.152249 1.194363 1.318447 1.562762 1.397799 1.222418 1.794351 1.608881 1.976080 1.474937 1.970523 2.141577 1.920659 1.751874 1.851274 1.782211 2.004314 1.298308 1.415598 1.255530 1.460310 1.857464 1.648619 1.349315 1.488952 1.410826 1.123458 1.517499 1.598219 1.553519 1.520084 1.472993 1.418345 1.327097 1.486660 0.989688 1.222882 1.600958 1.300709 1.272218 1.616864 1.504806 1.241181 1.352145 1.994896 1.371106 2.071986 1.486205 1.477372 1.359131 1.257483 1.428175 1.838603 2.162204 1.804794 1.537539 1.621843 1.877929 1.586972 2.128679 2.164969 2.242009 1.713795 1.685140 1.857842 1.875443 2.356918 2.203748 2.249692 2.154514 2.399590 2.002833 2.324026 2.577330 2.277332 2.677375 2.375127 2.026268 3.061881 2.186651 2.840036 2.083888 2.267183 2.262584 2.024715 2.432599 2.289782 2.134883 2.253550 2.555969 2.274719 2.376995 2.631034 2.645362 2.524266 2.768557 2.721044 2.737896 2.542102 3.089577 3.011861 2.623961 2.990812 2.663296 2.570118 2.934266 3.046406 2.641337 2.668925 2.764669 2.638457 2.723186 2.780518 2.661637 2.653897 2.824176 2.722646 2.747847 2.776941 2.878922 2.797185 3.179463 3.674028 3.370283 3.443883 3.696659 4.125267 4.120009 4.571242 57.408376 57.401374 57.412216 57.398495 57.401417 57.402763 57.400691 57.388893 57.375956 57.390982 80.072573 80.071049 80.070533 80.071777 80.069069 105.852374 7.346532184061D+02 PT3891.400S Mon May 1 02:48:06 2017 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.445002 -0.395589 -0.372796 -0.019066 0.009850 0.042702 -0.032850 -0.458695 -0.367378 -0.386699 -0.715215 0.207114 0.074700 -0.101400 -0.259061 -0.419441 0.173593 0.246734 0.206667 0.244175 0.244211 0.195423 0.213524 0.207673 0.248921 0.210804 0.276576 0.301363 0.355046 0.265597 0.248517 0.00000 -13.99350 -10.00408 -9.98200 -9.96542 -9.96343 -9.95722 -9.93561 -9.93255 -9.90279 -9.89563 -9.87752 -0.96021 -0.91694 -0.90847 -0.87193 -0.82634 -0.79389 -0.73391 -0.71384 -0.66721 -0.61488 -0.60641 -0.59942 -0.58550 -0.55814 -0.54716 -0.50111 -0.49075 -0.47120 -0.45689 -0.44949 -0.42519 -0.42001 -0.41512 -0.41123 -0.38917 -0.38436 -0.37393 -0.35914 -0.35539 -0.33674 -0.32073 -0.31910 -0.30830 -0.29117 -0.28407 -0.26444 -0.25834 -0.24914 -0.24318 -0.22913 -0.21183 -0.19920 -0.19781 -0.06768 -0.04329 -0.00564 0.00138 0.04008 0.06101 0.08609 0.09251 0.09522 0.10276 0.10915 0.11878 0.12281 0.12746 0.13342 0.13962 0.14498 0.15682 0.16320 0.16842 0.17075 0.17689 0.18850 0.19204 0.19985 0.20450 0.20827 0.21966 0.22236 0.22812 0.24195 0.25245 0.25525 0.26741 0.27654 0.28613 0.29056 0.29240 0.30127 0.31254 0.31286 0.32079 0.32886 0.34334 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0.82473 0.83999 0.91057 0.14139 0.12038 0.17549 1.17425 0.81431 0.72355 0.70657 0.88877 0.90131 0.91419 0.17173 0.20505 0.22398 1.17436 0.81413 0.77338 0.20999 0.86570 0.86066 0.83772 0.09134 0.10458 0.03192 1.17420 0.81406 0.74948 0.32352 0.91926 0.83447 0.88159 0.02865 0.06913 0.11046 1.17434 0.81408 0.77078 0.36722 0.85295 0.86431 0.86315 0.12591 0.05338 0.20002 1.17443 0.81419 0.78040 0.43112 0.82601 0.90639 0.83059 0.12932 0.16721 0.16587 1.17446 0.81425 0.78090 0.47519 0.82903 0.88667 0.84508 0.20957 0.18130 0.19706 0.51535 0.28685 0.50797 0.24931 0.51421 0.30343 0.50857 0.21581 0.51454 0.26652 0.51617 0.29595 0.51349 0.23239 0.51180 0.28653 0.50780 0.24971 0.51123 0.28166 0.50119 0.22328 0.49099 0.20582 0.49035 0.16092 0.51084 0.22566 0.51610 0.24209 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.477180 -0.375193 -0.402198 -0.093860 -0.023429 0.027460 -0.008278 -0.375693 -0.432196 -0.385412 -0.723707 0.236219 0.095185 -0.086138 -0.225536 -0.393510 0.197799 0.242718 0.182365 0.275625 0.218935 0.187880 0.254119 0.201676 0.242492 0.207111 0.275528 0.303190 0.348721 0.263497 0.241811 0.00000 1.09651203e+00 1.32441599e+00 -1.92738882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7871 3.3663 -4.8989 6.5650 -117.1503 -84.5608 -91.2439 -9.3707 17.9490 -10.2955 -19.4986 13.0909 6.4077 -9.3707 17.9490 -10.2955 -62.0768 -19.3471 -44.8533 -35.9367 5.6425 -46.4689 5.1761 -6.0090 -14.1673 0.9902 -5118.4681 -744.5154 -713.8398 104.0113 351.6841 84.1642 31.8955 161.3343 79.1500 -773.7951 -900.8303 -214.9871 -54.1858 105.4408 32.4303 0 -738.079379 4.049E-9 3.255E-5 -14.4967444,9.7327469,4.7639975,-6.9668755,13.3446709,-7.6544653 C01 [X(C10H15N5O1)] 1.096512 1.324416 -1.9273888 @ -0.000024318 0.000055592 0.000079740 -0.000035702 0.000055330 0.000069092 0.000035682 0.000013881 0.000045240 0.000055189 0.000039313 -0.000041486 -0.000013197 0.000014634 -0.000007608 0.000017904 0.000005097 0.000001251 -0.000075559 0.000032468 -0.000022984 -0.000058447 0.000003050 -0.000039119 0.000055339 -0.000035559 0.000010781 0.000078309 -0.000070939 -0.000069032 0.000025157 -0.000008217 0.000027604 0.000051265 -0.000068945 0.000011269 -0.000063745 -0.000004860 -0.000035452 0.000035514 0.000020777 -0.000006961 -0.000032937 0.000004674 -0.000011214 -0.000053239 -0.000021806 -0.000009912 0.000004379 -0.000000119 -0.000006004 -0.000020389 -0.000025487 0.000000285 0.000016831 0.000003274 0.000016710 -0.000035879 0.000034362 0.000003912 0.000027814 -0.000028520 -0.000023988 -0.000000676 0.000023773 -0.000004783 -0.000015880 0.000015325 0.000008268 -0.000001481 -0.000003227 0.000005922 -0.000002188 0.000004878 -0.000008329 0.000009941 0.000009579 0.000008122 -0.000010173 -0.000047562 0.000041028 -0.000002342 -0.000007825 -0.000009727 -0.000005998 -0.000028020 -0.000034439 0.000004540 0.000005025 -0.000001956 0.000034284 0.000010056 0.000003768 206.1398999999999 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000032021 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1398999999999 0 1 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31890.inp" -scrdir="/scratch/" chk=000032021-Freq.chk nprocshared=8 mem=21GB #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 000032021 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000205 0.000064 0.095034 0.029601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.180742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.3563726653 190 444 190 59 59 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 31 31 31 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 0 206.1398999999999 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659884 0.000000 7.485777 3.196199 0.000000 4.602840 2.375466 3.768929 0.000000 8.441485 4.806067 2.289750 4.152742 0.000000 6.807761 4.263393 3.575909 2.459533 2.486219 0.000000 2.434062 3.147314 5.649003 3.891020 6.937359 5.928543 0.000000 2.891545 2.528430 5.508871 3.938319 7.095546 6.212720 1.550572 0.000000 3.575496 1.477695 4.672876 2.891009 6.168777 5.217504 2.615453 1.545922 0.000000 1.479321 3.796634 6.284225 3.605242 7.151705 5.637948 1.540880 2.558070 3.127095 0.000000 2.989006 4.516104 6.810974 5.413311 8.178843 7.326794 1.546682 2.545439 3.958113 2.544192 0.000000 5.096524 1.381337 2.622585 1.370684 3.668624 2.882811 3.765790 3.596015 2.530919 4.028971 5.221399 0.000000 6.419736 2.473625 1.403973 2.390357 2.332893 2.468546 4.868765 4.816635 3.851591 5.229798 6.201717 1.428372 0.000000 7.129593 3.756029 2.253402 2.754439 1.411291 1.373214 5.818425 5.975310 4.995872 5.890073 7.162618 2.466541 1.432018 0.000000 8.571293 4.497841 1.401326 4.546095 1.340354 3.515436 6.800877 6.812331 5.958874 7.297006 7.949229 3.668870 2.248368 2.179368 0.000000 5.585603 3.625784 4.052842 1.374501 3.633245 1.356553 5.012225 5.262726 4.265228 4.534630 6.473588 2.363338 2.689127 2.276255 4.410954 0.000000 3.373939 2.791464 4.770386 3.498922 6.013727 5.229069 1.110822 2.176076 2.826136 2.135406 2.175275 3.187181 4.067797 4.990580 5.853944 4.506435 0.000000 2.507061 3.449057 6.545421 4.639567 8.087532 7.025419 2.170453 1.106462 2.155853 2.781072 2.800947 4.495049 5.796162 6.909435 7.851222 5.957358 3.081536 0.000000 3.872670 2.790150 5.464563 4.664893 7.301084 6.780632 2.180197 1.110579 2.183265 3.507564 2.707732 4.024664 5.046392 6.332023 6.818142 5.982955 2.548258 1.781332 0.000000 3.156500 2.080686 5.074088 2.383277 6.205886 4.833156 2.869414 2.196795 1.100808 2.793009 4.316166 2.582370 4.005780 4.903210 6.230565 3.695451 3.152722 2.529511 3.105921 0.000000 4.263338 2.111427 5.131409 3.683802 6.755983 5.937095 3.550709 2.178944 1.108318 4.092932 4.723900 3.248781 4.459010 5.651359 6.448614 5.023894 3.848479 2.442734 2.518885 1.781887 0.000000 2.136998 4.620301 6.730131 4.177009 7.387108 5.860553 2.175877 3.512878 4.155701 1.111260 2.718257 4.662922 5.695392 6.188617 7.615469 4.861353 2.493971 3.772328 4.334346 3.828788 5.163504 0.000000 2.139814 3.327900 5.707480 2.611462 6.385052 4.681653 2.189268 2.846128 2.822732 1.108664 3.505915 3.283452 4.514825 5.054746 6.651834 3.500640 2.431477 3.199885 3.860941 2.211685 3.817901 1.805033 0.000000 3.968927 4.622331 6.725400 5.922350 8.309793 7.770968 2.204299 2.768163 4.210735 3.514052 1.106238 5.479613 6.333483 7.416037 7.904884 7.031446 2.557744 3.131088 2.462913 4.807721 4.847491 3.752666 4.363133 0.000000 2.643167 5.147224 7.715656 5.992330 9.089227 8.066110 2.188273 2.834715 4.301688 2.785056 1.104318 5.927916 7.034447 7.998367 8.893248 7.092292 3.094204 2.639456 3.096125 4.561227 4.927034 3.031520 3.831173 1.793291 0.000000 3.434561 5.182722 7.143867 5.764537 8.300546 7.432714 2.201390 3.514560 4.796503 2.810511 1.106047 5.668215 6.526505 7.334210 8.155305 6.653872 2.501265 3.826646 3.719913 5.038357 5.665023 2.523775 3.786802 1.788186 1.787099 0.000000 5.382631 1.020234 2.914198 3.288987 4.893542 4.853633 3.579798 2.871104 2.143911 4.521612 4.733865 2.071073 2.669311 4.085313 4.307261 4.431043 3.133514 3.837991 2.721815 2.989810 2.486588 5.297167 4.206944 4.598112 5.430817 5.428371 0.000000 7.628880 3.190555 1.018676 4.358979 3.256801 4.538139 5.643327 5.346968 4.626276 6.496253 6.685457 3.057844 2.183713 3.250525 2.158446 4.868865 4.811900 6.382756 5.105990 5.228064 4.960207 7.006141 6.045994 6.444662 7.582503 7.103425 2.597681 0.000000 0.988866 5.297660 8.032832 4.830267 8.770682 6.917114 3.303092 3.794466 4.248378 2.031872 3.874741 5.551096 6.866556 7.418316 9.036555 5.644371 4.128426 3.397450 4.818900 3.614673 4.914397 2.416896 2.401335 4.900766 3.505912 4.156579 6.109970 8.272821 0.000000 9.545579 5.378551 2.182552 5.622539 2.155181 4.537086 7.661392 7.648532 6.854725 8.262184 8.716225 4.682601 3.286425 3.237825 1.088298 5.490426 6.688332 8.704301 7.537447 7.212593 7.281994 8.560080 7.671472 8.569724 9.691289 8.908100 5.038667 2.570827 10.049749 0.000000 5.552780 4.464244 5.145683 2.089824 4.549249 2.087143 5.431818 5.768060 4.834188 4.650237 6.859006 3.325316 3.783008 3.270786 5.441368 1.094489 5.072619 6.318277 6.612592 4.063627 5.583574 4.890012 3.581952 7.547121 7.367795 6.981403 5.352197 5.960778 5.418075 6.508244 0.000000 C10H15N5O 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 0 206.1398999999999 AuxInfo=1/0/N:11,8,9,10,15,16,7,13,12,14,2,3,5,4,6,1/CRV:5.3,6.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:31ONNN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s7;s7;s2s4;s3s12;s5s6s13;s3s5;s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s2;s3;s1;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0505994 0.2698300 0.2445341 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= 8001 NPrTT= 40851 LenC2= 7253 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.70D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -737.811168953303 -737.800066765019 0.011102188284 -738.000635858306 -0.200569093288 -738.001627938439 -0.000992080132 -738.076003915889 -0.074375977450 -738.078765760761 -0.002761844872 -738.079136249306 -0.000370488545 -738.079264495927 -0.000128246622 -738.079270376957 -0.000005881029 -738.079418888305 -0.000148511348 -738.079419062309 -0.000000174004 -738.079419137217 -0.000000074908 -738.079419234645 -0.000000097428 -738.079419246028 -0.000000011383 -738.079419246837 -0.000000000809 -738.079419246979 -0.000000000142 -738.079419247014 -0.000000000036 -738.079419247 17 7.346530358241e+02 -3.893008915052e+03 1.333920087316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243313. IVT= 129888 IEndB= 129888 NGot= 2818572288 MDV= 2653812816 LenX= 2653812816 LenY= 2653776275 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122611. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 3.35D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.44D+02 2.07D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 5.96D-01 8.49D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 4.92D-04 1.93D-03. 59 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.06D-07 2.93D-05. 11 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 5.89D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 1.22D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.726 1.925 153.975 23.416 -3.253 98.674 323.212 -11.355 323.223 73.126 -19.489 165.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1342S Mon May 1 02:51:13 2017 -18.75331 -14.08096 -14.04063 -14.00381 -14.00027 -13.99350 -10.00408 -9.98201 -9.96543 -9.96343 -9.95723 -9.93561 -9.93255 -9.90280 -9.89564 -9.87753 -0.96021 -0.91694 -0.90847 -0.87193 -0.82634 -0.79389 -0.73391 -0.71384 -0.66721 -0.61487 -0.60642 -0.59942 -0.58550 -0.55814 -0.54716 -0.50111 -0.49075 -0.47120 -0.45689 -0.44949 -0.42520 -0.42001 -0.41512 -0.41123 -0.38917 -0.38436 -0.37393 -0.35915 -0.35539 -0.33674 -0.32073 -0.31910 -0.30830 -0.29117 -0.28407 -0.26444 -0.25834 -0.24915 -0.24317 -0.22912 -0.21183 -0.19920 -0.19781 -0.06768 -0.04329 -0.00564 0.00138 0.04007 0.06101 0.08609 0.09250 0.09522 0.10276 0.10915 0.11878 0.12282 0.12745 0.13342 0.13962 0.14498 0.15682 0.16319 0.16842 0.17074 0.17688 0.18854 0.19204 0.19985 0.20451 0.20826 0.21964 0.22231 0.22812 0.24196 0.25233 0.25525 0.26742 0.27652 0.28607 0.29054 0.29240 0.30126 0.31255 0.31281 0.32079 0.32883 0.34334 0.35078 0.35787 0.36063 0.37772 0.38118 0.38788 0.39559 0.39777 0.40976 0.42281 0.43363 0.44308 0.45561 0.46151 0.47035 0.48315 0.49458 0.50431 0.51918 0.54912 0.56466 0.57382 0.58146 0.59066 0.61632 0.62921 0.64403 0.64954 0.66890 0.68718 0.70508 0.72989 0.73923 0.74823 0.76400 0.77668 0.79668 0.81065 0.83392 0.84174 0.87327 0.87687 0.90043 0.92275 0.94850 0.95735 0.97302 0.99260 1.00787 1.04665 1.05626 1.06667 1.09750 1.10893 1.11955 1.13563 1.14483 1.15719 1.17047 1.18445 1.22085 1.24754 1.29089 1.33955 1.36562 1.39588 1.41419 1.47842 1.48773 1.54525 1.70537 22.33602 22.44388 22.47524 22.49650 22.56782 22.58040 22.62446 22.65614 22.67477 22.68948 31.44482 31.49188 31.50057 31.54607 31.56729 41.48534 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.477161 -0.375209 -0.402119 -0.093881 -0.023378 0.027531 -0.008626 -0.375597 -0.432122 -0.385277 -0.723766 0.236116 0.095280 -0.086230 -0.225618 -0.393502 0.197923 0.242731 0.182348 0.275630 0.218915 0.187858 0.254094 0.201706 0.242517 0.207120 0.275540 0.303165 0.348715 0.263519 0.241776 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 O N N N N N C C C C C C C C C C -0.128446 -0.099669 -0.098954 -0.093881 -0.023378 0.027531 0.189297 0.049481 0.062424 0.056675 -0.072422 0.236116 0.095280 -0.086230 0.037901 -0.151726 0.00000 9.83663370e-01 -2.34153424e+00 4.70138569e-01 1.86726286e+02 1.92540625e+00 1.53974708e+02 2.34155641e+01 -3.25263274e+00 9.86738858e+01 -1.4705 -0.0009 -0.0009 -0.0006 7.5570 14.8621 31.3446 35.0381 43.1582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3478 34.7381 43.1491 81.4758 113.4734 155.7911 165.2456 207.0066 214.1206 246.0272 251.8730 262.6843 289.1500 308.9274 359.2126 386.2295 421.6471 470.9653 524.8597 535.1160 557.0387 562.7265 575.5131 612.5284 640.4282 670.8389 718.0491 754.1110 786.6495 827.7054 827.8375 850.2817 888.3376 904.0763 927.3974 929.3633 949.4835 959.3017 996.1052 1027.5414 1075.2654 1081.5751 1104.1533 1110.4272 1135.1821 1150.0118 1179.3705 1216.8710 1231.7918 1238.1139 1268.3120 1280.2367 1300.1451 1306.9000 1332.2974 1336.1965 1339.1985 1353.1043 1362.4454 1379.1156 1380.7081 1410.4739 1426.7206 1428.5941 1451.1156 1466.0910 1471.4813 1486.1078 1487.1930 1499.8590 1521.3780 1611.8690 2943.7007 2963.5634 2971.6435 2978.5615 2988.9450 3006.7544 3046.2426 3066.5008 3086.6172 3100.0792 3158.2169 3233.1895 3561.1712 3584.4384 3585.9172 4.2825 4.3856 5.6094 4.7873 5.5030 3.2776 3.3793 1.1662 5.8746 1.4793 1.6702 3.2943 3.2615 3.0300 2.6472 1.9167 1.3526 4.3027 3.2946 4.4872 1.5544 3.9862 2.9165 2.4364 7.1643 7.0417 4.8542 2.7789 5.7257 1.8190 2.8469 2.4200 2.3900 7.5326 2.3636 1.4330 2.1977 1.6389 1.8759 2.5218 2.1512 2.1528 1.9196 3.7761 2.2020 1.7045 1.3512 1.3195 1.7877 1.3144 1.3051 5.1641 2.0075 2.0975 2.3120 1.8595 1.8597 1.4901 1.6030 1.9335 1.2234 1.3341 2.9149 1.9688 1.1291 1.0966 1.0649 1.7623 1.1352 1.1203 6.4773 6.2243 1.0579 1.0662 1.0647 1.0515 1.0699 1.1066 1.0953 1.0993 1.0994 1.0931 1.0917 1.0987 1.0767 1.0666 1.0819 0.0022 0.0031 0.0062 0.0187 0.0417 0.0469 0.0544 0.0294 0.1587 0.0528 0.0624 0.1339 0.1607 0.1704 0.2013 0.1685 0.1417 0.5623 0.5347 0.7570 0.2842 0.7437 0.5691 0.5386 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