Gaussian 09 GINC-KIMIK2031 CBGUSER 000274888 EM64L-G09RevD.01 9-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 238.17669999999987 0 1 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23025.inp" -scrdir="/scratch/" chk=000274888.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 16 17 16 19 5 7 10 8 11 7 9 12 20 9 21 22 13 23 14 24 15 25 14 26 27 16 19 18 28 29 30 31 32 1.3658 1.4684 1.2112 1.1566 1.4193 1.4292 1.4319 1.4323 1.4306 1.3796 1.4348 1.4652 1.0918 1.3697 1.0902 1.0901 1.3722 1.0901 1.3727 1.0891 1.3519 1.1063 1.4261 1.0895 1.0897 1.4941 1.427 1.5126 1.1064 1.1042 1.0968 1.1006 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 4 4 13 5 5 14 6 6 15 10 10 14 11 11 13 12 12 16 1 1 2 1 1 1 18 18 28 17 17 17 30 30 31 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 10 10 8 11 11 9 12 12 6 20 20 9 21 21 8 22 22 13 23 23 14 24 24 15 25 25 14 26 26 13 27 27 16 19 19 2 15 15 18 28 29 28 29 29 30 31 32 31 32 32 117.8787 119.3868 119.2343 121.3784 119.0543 119.2309 121.7148 119.8694 122.6336 117.481 120.5598 118.3018 121.1355 120.6709 118.5818 120.7473 120.4549 118.8706 120.6717 120.3233 118.7108 120.9651 120.3109 118.7481 120.9409 126.6704 114.8947 118.4308 120.4091 120.8722 118.7186 120.4913 120.8514 118.6572 118.2766 124.4539 117.2612 123.1207 110.5632 126.3111 109.7917 100.173 108.4807 113.4585 112.9567 111.1319 111.4564 111.3677 111.5671 107.421 107.631 107.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 19 19 15 15 4 4 -1 -2 179.9345 estimate D2E/DX2|estimate D2E/DX2 179.8443 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 17 17 16 16 16 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 21 21 4 4 23 23 5 5 24 24 6 6 25 25 10 10 26 26 12 12 19 19 1 1 1 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 2 15 18 28 29 8 11 8 11 6 20 6 20 13 23 13 23 9 21 9 21 14 24 14 24 4 20 4 20 8 22 8 22 15 25 15 25 6 22 6 22 14 26 14 26 13 27 13 27 16 19 16 19 11 27 11 27 1 2 1 2 30 31 32 30 31 32 30 31 32 2.2367 -178.5338 76.8937 -163.4756 -46.9778 0.1881 -179.8817 179.9382 -0.1316 -0.0546 -179.4526 -179.7992 0.8029 0.0853 -179.5817 179.8303 0.1632 0.1575 -179.9279 -179.771 0.1437 0.0725 179.992 -179.9992 -0.0797 -0.4103 178.9704 -178.9171 0.4636 0.7601 -179.8413 179.3427 -1.2586 -39.6533 141.1038 141.8062 -37.4367 -0.6285 179.9837 179.4587 0.071 0.0218 -179.8593 179.6813 -0.1998 0.0348 179.944 -179.8829 0.0263 179.8514 -1.2234 -0.9295 177.9957 -0.0832 -179.9943 179.8004 -0.1107 -175.4317 3.7675 5.5654 -175.2355 170.457 -69.5959 50.1063 59.3087 179.2558 -61.0419 -68.3254 51.6217 171.324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8354 LenP2D= 27173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.00622 0.00701 0.00835 0.01701 0.01710 0.01730 0.01752 0.01869 0.01905 0.01935 0.01939 0.02005 0.02057 0.02070 0.02085 0.02095 0.02135 0.02168 0.02210 0.02271 0.02424 0.02719 0.05116 0.05534 0.05687 0.05875 0.06056 0.07927 0.09315 0.11637 0.13779 0.15083 0.15752 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16029 0.16050 0.16068 0.21699 0.22005 0.22291 0.22560 0.23122 0.23382 0.24272 0.24614 0.24867 0.25005 0.25081 0.25319 0.27248 0.30935 0.32221 0.32951 0.33009 0.33238 0.33603 0.33663 0.33878 0.34046 0.34670 0.34795 0.34801 0.34829 0.34857 0.34883 0.34951 0.36831 0.36928 0.38597 0.38997 0.39360 0.40719 0.40796 0.41679 0.42017 0.45470 0.48507 0.49441 0.49936 0.50170 0.52468 0.60534 0.91988 1.24586 RFO step: Lambda=-1.05354920D-07. 1 2 0.00076866 0.00000045 0.00000038 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.62459 2.82940 2.37492 2.26344 2.74216 2.69634 2.71556 2.71300 2.70541 2.66992 2.73409 2.75656 2.06679 2.62584 2.07124 2.07202 2.63710 2.07152 2.64166 2.07178 2.61672 2.08015 2.70763 2.06940 2.07020 2.83292 2.70879 2.89292 2.08102 2.08656 2.08973 2.08409 2.08513 2.03618 2.08756 2.07744 2.11818 2.06950 2.07835 2.13533 2.06599 2.18342 2.03378 2.11667 2.06294 2.10358 2.10779 2.07639 2.09901 2.11886 2.06907 2.09525 2.10500 2.07429 2.10389 2.10460 2.07781 2.10077 2.29979 2.01324 1.97016 2.09873 2.09822 2.08624 2.10225 2.09604 2.08490 2.04375 2.17910 2.06034 2.16778 1.93669 2.17869 1.92983 1.80314 1.89281 1.95808 1.94678 1.92719 1.91176 1.93636 1.93449 1.88785 1.88910 1.90307 3.13379 3.14109 0.02212 -3.12702 1.50224 -2.68270 -0.63740 0.00030 -3.14125 3.14155 -0.00001 0.00066 -3.14119 -3.14057 0.00075 -0.00016 -3.14128 3.14108 -0.00004 -0.00072 3.14087 3.14084 -0.00076 0.00012 -3.14139 -3.14144 0.00024 -0.00119 3.14068 3.13989 -0.00143 0.00077 -3.14094 -3.14036 0.00112 -0.00045 3.14102 3.14064 -0.00108 0.00019 -3.14129 -3.14140 0.00030 0.00022 -3.14133 3.14134 -0.00021 -0.00006 3.14157 3.14144 -0.00011 3.14094 -0.00005 -0.00053 -3.14152 -0.00011 3.14144 3.14144 -0.00019 -3.12549 0.00849 0.01554 -3.13366 3.05156 -1.14870 0.96825 1.04877 3.13170 -1.03454 -1.12381 0.95912 3.07606 0.00006 0.00001 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0.00003 0.00006 0.00002 0.00005 -0.00010 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00009 0.00003 0.00004 -0.00002 0.00000 -0.00004 -0.00005 0.00030 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00010 -0.00004 -0.00003 0.00007 0.00016 -0.00016 -0.00002 -0.00006 0.00003 0.00005 0.00007 -0.00002 0.00002 -0.00004 -0.00003 0.00000 -0.00097 -0.00036 -0.00002 0.00009 -0.00051 -0.00060 -0.00063 -0.00001 0.00004 -0.00002 0.00003 -0.00007 -0.00009 -0.00006 -0.00008 -0.00001 -0.00003 -0.00002 -0.00004 0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00005 0.00003 0.00001 0.00010 0.00013 0.00002 0.00004 -0.00006 -0.00002 0.00002 0.00006 -0.00024 0.00061 -0.00032 0.00053 -0.00002 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00005 0.00101 -0.00003 0.00017 -0.00086 0.00002 -0.00001 0.00002 0.00000 -0.00052 -0.00041 0.00044 0.00056 0.00006 0.00004 0.00004 0.00021 0.00018 0.00018 0.00017 0.00014 0.00014 2.62468 2.82942 2.37488 2.26336 2.74220 2.69639 2.71561 2.71303 2.70547 2.66994 2.73414 2.75646 2.06681 2.62585 2.07123 2.07199 2.63709 2.07150 2.64165 2.07176 2.61673 2.08017 2.70766 2.06939 2.07019 2.83297 2.70870 2.89295 2.08106 2.08654 2.08973 2.08405 2.08508 2.03648 2.08755 2.07742 2.11821 2.06951 2.07834 2.13534 2.06599 2.18341 2.03378 2.11667 2.06293 2.10359 2.10778 2.07639 2.09902 2.11887 2.06910 2.09522 2.10502 2.07431 2.10386 2.10461 2.07782 2.10076 2.29981 2.01317 1.97020 2.09873 2.09821 2.08624 2.10225 2.09603 2.08490 2.04383 2.17912 2.06024 2.16774 1.93666 2.17876 1.92998 1.80297 1.89280 1.95801 1.94681 1.92724 1.91183 1.93634 1.93451 1.88781 1.88908 1.90307 3.13282 3.14073 0.02209 -3.12693 1.50173 -2.68330 -0.63803 0.00029 -3.14121 3.14153 0.00002 0.00059 -3.14128 -3.14063 0.00067 -0.00017 -3.14132 3.14106 -0.00009 -0.00066 3.14088 3.14084 -0.00080 0.00009 -3.14143 -3.14141 0.00025 -0.00108 3.14080 3.13991 -0.00139 0.00071 -3.14096 -3.14034 0.00118 -0.00069 -3.14156 3.14032 -0.00055 0.00017 -3.14135 -3.14138 0.00029 0.00021 -3.14135 3.14135 -0.00021 -0.00006 -3.14159 3.14147 -0.00006 -3.14124 -0.00008 -0.00036 3.14080 -0.00009 3.14143 3.14146 -0.00019 -3.12602 0.00809 0.01598 -3.13310 3.05162 -1.14866 0.96829 1.04898 3.13188 -1.03436 -1.12365 0.95926 3.07620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.002483 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490190e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 16 17 16 19 5 7 10 8 11 7 9 12 20 9 21 22 13 23 14 24 15 25 14 26 27 16 19 18 28 29 30 31 32 1.3889 1.4973 1.2568 1.1978 1.4511 1.4268 1.437 1.4357 1.4316 1.4129 1.4468 1.4587 1.0937 1.3895 1.0961 1.0965 1.3955 1.0962 1.3979 1.0963 1.3847 1.1008 1.4328 1.0951 1.0955 1.4991 1.4334 1.5309 1.1012 1.1042 1.1058 1.1029 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 4 4 13 5 5 14 6 6 15 10 10 14 11 11 13 12 12 16 1 1 2 1 1 1 18 18 28 17 17 17 30 30 31 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 10 10 8 11 11 9 12 12 6 20 20 9 21 21 8 22 22 13 23 23 14 24 24 15 25 25 14 26 26 13 27 27 16 19 19 2 15 15 18 28 29 28 29 29 30 31 32 31 32 32 116.6648 119.6086 119.0285 121.3628 118.5738 119.0807 122.3455 118.3724 125.1008 116.5268 121.276 118.1978 120.5262 120.7672 118.9686 120.2642 121.402 118.5488 120.0492 120.6077 118.8482 120.544 120.5847 119.05 120.3653 131.7681 115.3499 112.882 120.2483 120.2192 119.5325 120.4501 120.094 119.4559 117.0981 124.8532 118.0487 124.2047 110.9642 124.8296 110.5708 103.3122 108.4502 112.1894 111.5424 110.4198 109.5359 110.9453 110.838 108.1659 108.2375 109.0376 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 19 15 4 -1 179.5532 -DE/DX|=|-0.0001 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 17 17 16 16 16 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 21 21 4 4 23 23 5 5 24 24 6 6 25 25 10 10 26 26 12 12 19 19 1 1 1 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 16 16 17 17 17 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 2 15 18 28 29 8 11 8 11 6 20 6 20 13 23 13 23 9 21 9 21 14 24 14 24 4 20 4 20 8 22 8 22 15 25 15 25 6 22 6 22 14 26 14 26 13 27 13 27 16 19 16 19 11 27 11 27 1 2 1 2 30 31 32 30 31 32 30 31 1.2673 -179.1652 86.072 -153.7075 -36.5204 0.0172 -179.9806 179.9973 -0.0005 0.038 -179.9771 -179.9417 0.0432 -0.0092 -179.9823 179.9705 -0.0026 -0.0411 179.9587 179.9567 -0.0436 0.0067 -179.9883 -179.991 0.014 -0.068 179.9475 179.9027 -0.0819 0.044 -179.9624 -179.9291 0.0644 -0.0259 -180.0329 179.9452 -0.0617 0.0106 -179.9828 -179.9892 0.0174 0.0127 -179.9849 179.9853 -0.0122 -0.0035 -180.0011 179.9914 -0.0062 -180.0373 -0.0029 -0.0305 180.004 -0.0063 179.9913 179.9912 -0.0111 -179.0775 0.4867 0.8904 -179.5454 174.8416 -65.8155 55.4767 60.0901 179.433 -59.2748 -64.3897 54.9533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267258 0.000000 3.322778 4.714261 0.000000 6.723672 6.620049 4.565180 0.000000 7.563976 7.141634 5.623839 1.419305 0.000000 4.868496 4.323319 3.809250 2.439516 2.827580 0.000000 5.322869 5.240905 3.508478 1.429247 2.459266 1.379632 0.000000 7.217354 6.451649 5.804984 2.457676 1.432250 2.434520 2.816206 0.000000 5.990277 5.096311 5.045053 2.820913 2.434929 1.434773 2.435897 1.369715 0.000000 7.506623 7.696407 4.980435 1.431860 2.459608 3.752743 2.494820 3.765231 4.252601 0.000000 8.953824 8.571107 6.798440 2.458501 1.430628 4.258018 3.763936 2.500467 3.748107 2.817221 0.000000 3.594798 2.860714 3.528565 3.803075 4.291307 1.465224 2.496092 3.744628 2.479043 4.990832 5.721925 0.000000 8.853484 8.982682 6.235474 2.432538 2.818350 4.872027 3.743391 4.250363 5.072705 1.372228 2.429967 6.211026 0.000000 9.509897 9.374647 7.051252 2.817013 2.431709 5.077464 4.246131 3.748298 4.866630 2.428572 1.372690 6.521942 1.426124 0.000000 2.351835 2.417144 2.583608 4.510325 5.242362 2.518070 3.112178 4.878813 3.684856 5.482937 6.650150 1.351947 6.789317 7.297875 0.000000 1.365815 1.211250 3.528207 5.966799 6.651501 3.849410 4.554925 6.149947 4.856094 6.932011 8.073981 2.444117 8.252562 8.762051 1.494054 0.000000 1.468380 2.729398 4.690866 8.163960 8.971846 6.221125 6.751698 8.542335 7.263119 8.954295 10.375261 4.860100 10.306908 10.960414 3.730097 2.428409 0.000000 2.438865 3.153073 5.376775 8.843362 9.489875 6.760860 7.469528 8.900819 7.600985 9.748989 10.888563 5.401794 11.060178 11.585686 4.372803 3.092576 1.512561 0.000000 2.630339 3.638305 1.156627 4.355900 5.303975 3.034405 3.080239 5.256416 4.300668 5.051027 6.609773 2.459048 6.361417 7.047406 1.426985 2.494312 4.089489 4.782579 0.000000 4.855215 5.140786 2.894661 2.171290 3.437779 2.157118 1.091816 3.907876 3.437332 2.705125 4.627227 2.750668 4.071318 4.868854 2.931956 4.307944 6.282202 7.159756 2.612658 0.000000 8.101806 7.175044 6.800873 3.437590 2.175721 3.430783 3.906319 1.090160 2.142751 4.632060 2.718299 4.621096 4.879291 4.084404 5.795490 6.984592 9.378480 9.627778 6.240807 4.997937 0.000000 6.021393 4.806927 5.594831 3.910799 3.429724 2.181093 3.411677 2.141893 1.090080 5.342573 4.639191 2.659856 6.140796 5.843771 3.879528 4.792482 7.162454 7.335095 4.731491 4.326221 2.483132 0.000000 7.157923 7.604750 4.546917 2.176753 3.439757 4.086533 2.712623 4.631486 4.881534 1.090117 3.907291 5.102359 2.147250 3.425600 5.359494 6.748079 8.580704 9.486257 4.757000 2.464280 5.577313 5.951718 0.000000 9.670108 9.115134 7.660289 3.438123 2.175241 4.887235 4.631246 2.720165 4.083829 3.906316 1.089121 6.319410 3.425582 2.146581 7.338828 8.714871 11.062193 11.477876 7.408644 5.574090 2.482300 4.793840 4.996361 0.000000 3.941378 2.518605 4.558663 4.558503 4.831241 2.176113 3.365533 4.042666 2.705999 5.816452 6.236738 1.106294 6.973851 7.154831 2.115607 2.609122 4.981334 5.427817 3.439978 3.708421 4.756298 2.503773 6.001546 6.708960 0.000000 9.552925 9.838327 6.800709 3.429032 3.907499 5.850630 4.636910 5.339641 6.141454 2.145746 3.402122 7.131315 1.089477 2.171163 7.605427 9.052872 10.997656 11.813265 7.056589 4.783572 5.947824 7.215932 2.492150 4.308237 7.930828 0.000000 10.591025 10.453618 8.065620 3.906396 3.428204 6.146526 5.335603 4.642737 5.845799 3.400763 2.146131 7.597826 2.170673 1.089701 8.382910 9.848602 12.044044 12.657238 8.108902 5.936955 4.798944 6.775461 4.308306 2.491480 8.205976 2.472212 0.000000 1.988478 3.738368 4.716982 8.559460 9.487211 6.829989 7.173394 9.197951 7.977078 9.201563 10.857818 5.561559 10.558581 11.326821 4.322769 3.235043 1.106364 2.200960 4.358194 6.565291 10.089974 7.987083 8.711624 11.612400 5.827214 11.162321 12.400073 0.000000 2.098406 2.536524 5.368584 8.404951 9.191341 6.394654 6.975804 8.719064 7.410680 9.225479 10.609288 4.980242 10.584897 11.221705 4.030636 2.620330 1.104200 2.193159 4.640176 6.522531 9.539962 7.263123 8.863994 11.281478 4.910860 11.290598 12.311158 1.823225 0.000000 3.397834 4.045644 6.365510 9.926039 10.581268 7.839346 8.544145 9.978242 8.667975 10.812930 11.982531 6.461108 12.132298 12.676128 5.442805 4.113701 2.168975 1.096787 5.829701 8.203242 10.689630 8.364900 10.518010 12.568229 6.426800 12.869380 13.748937 2.560596 2.608733 0.000000 2.789925 2.650474 5.683867 8.665451 9.169894 6.428789 7.309856 8.437524 7.106575 9.695199 10.575624 5.044736 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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 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|32 H 1S|2S 1.13234 0.85931 0.94853 0.88624 1.02422 1.18308 1.23516 0.19762 0.34250 0.44616 1.13244 0.85923 0.97173 0.83662 1.26446 1.10161 1.04866 0.39040 0.24084 0.37219 1.16035 0.82965 0.94634 0.74840 0.84216 1.07446 0.82665 0.20381 0.15151 0.21266 1.17432 0.81378 0.75590 0.42949 0.92388 0.83867 0.86209 -0.11696 0.03447 -0.06848 1.17433 0.81381 0.75776 0.43458 0.92640 0.83493 0.85847 -0.10783 0.02131 -0.08459 1.17430 0.81392 0.75472 0.39721 0.90543 0.85655 0.87012 -0.14126 0.01448 -0.08661 1.17434 0.81381 0.75272 0.58999 0.92455 0.82537 0.87592 0.14488 0.21360 0.23155 1.17435 0.81396 0.75269 0.54558 0.93469 0.83147 0.86393 0.13232 0.18570 0.18313 1.17435 0.81399 0.75093 0.55767 0.93654 0.83468 0.85822 0.10276 0.21430 0.16879 1.17436 0.81398 0.75513 0.53563 0.93531 0.83027 0.86171 0.10338 0.19332 0.20482 1.17435 0.81399 0.75421 0.52972 0.91521 0.84208 0.87291 0.08025 0.21021 0.21032 1.17443 0.81379 0.75889 0.61247 0.93177 0.95323 0.70508 0.04863 0.14572 0.20127 1.17438 0.81411 0.75504 0.52408 0.93292 0.83356 0.85611 0.02736 0.18878 0.13697 1.17439 0.81411 0.75586 0.52613 0.94539 0.82469 0.84938 0.15514 0.11682 0.07560 1.17425 0.81395 0.75073 0.40714 0.91296 0.88374 0.85706 -0.03155 -0.10917 0.21131 1.17449 0.81381 0.80254 0.20420 0.90443 0.83450 0.76044 0.07869 0.09297 0.15334 1.17443 0.81417 0.75367 0.59595 0.66137 0.98810 0.93563 0.04270 0.18163 0.10960 1.17419 0.81439 0.72750 0.67127 0.92028 0.94454 0.87233 0.20701 0.23173 0.12585 1.17451 0.81348 0.77969 0.30536 0.81012 0.95158 0.80976 0.21315 0.15709 0.19991 0.51523 0.21520 0.51795 0.23844 0.51786 0.23416 0.51773 0.23211 0.51868 0.23694 0.50434 0.22809 0.51823 0.24518 0.51838 0.24630 0.51374 0.26018 0.51136 0.25969 0.51034 0.26312 0.50884 0.23450 0.50941 0.25454 -1.1406 1.9799 0.3919 2.3183 -80.5669 -120.6145 -104.6746 -1.8522 -2.3594 5.1152 21.3851 -18.6625 -2.7226 -1.8522 -2.3594 5.1152 13.6736 59.1402 24.2728 -35.9348 -37.4268 0.5754 -10.2627 12.6639 17.6081 -24.2540 -6963.3814 -982.8562 -523.2980 -41.3043 -32.5475 99.5392 -187.8127 86.2510 -162.8723 -1626.5617 -1442.1692 -208.4210 27.8634 48.7535 27.0189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338981 0.000000 3.398548 4.817254 0.000000 6.914270 6.691554 4.732143 0.000000 7.776756 7.137268 6.013151 1.451090 0.000000 4.970815 4.296869 3.999952 2.474923 2.877797 0.000000 5.488710 5.348435 3.544053 1.426842 2.487463 1.412862 0.000000 7.396529 6.357197 6.278784 2.481853 1.435659 2.473680 2.842787 0.000000 6.116574 4.970328 5.446749 2.841656 2.456197 1.446820 2.456060 1.389534 0.000000 7.717981 7.831752 5.013973 1.437011 2.488848 3.792770 2.497028 3.791343 4.278469 0.000000 9.182737 8.563313 7.216345 2.484895 1.431642 4.309064 3.787056 2.511979 3.776102 2.844234 0.000000 3.646737 2.854761 3.603261 3.844043 4.332966 1.458710 2.548368 3.764476 2.471090 5.045037 5.764607 0.000000 9.102114 9.113561 6.389003 2.460582 2.852475 4.935495 3.769159 4.287655 5.117921 1.395491 2.457079 6.283680 0.000000 9.762612 9.438651 7.374225 2.848936 2.457704 5.143635 4.275691 3.783211 4.913796 2.452516 1.397906 6.587350 1.432817 0.000000 2.380376 2.445170 2.631175 4.617255 5.401876 2.595422 3.195880 5.044162 3.818453 5.576427 6.814916 1.384708 6.922792 7.459626 0.000000 1.388872 1.256754 3.592304 6.081094 6.758667 3.886606 4.670895 6.215340 4.882763 7.074659 8.186908 2.460879 8.416020 8.908983 1.499118 0.000000 1.497253 2.783470 4.810890 8.369683 9.164073 6.312301 6.942903 8.671367 7.338694 9.209151 10.583668 4.911234 10.590189 11.218108 3.773713 2.457063 0.000000 2.489185 3.364679 5.520460 8.982240 9.739514 6.921416 7.578086 9.213237 7.885860 9.829437 11.149247 5.541305 11.194980 11.801033 4.494162 3.227729 1.530866 0.000000 2.670329 3.692173 1.197763 4.498106 5.596403 3.176781 3.131535 5.602860 4.595445 5.117186 6.918385 2.498154 6.511692 7.301593 1.433432 2.514554 4.163707 4.902856 0.000000 5.015258 5.345230 2.565347 2.169520 3.468655 2.182229 1.093700 3.936367 3.458426 2.704367 4.651893 2.818399 4.094227 4.896020 2.961834 4.452346 6.508474 7.171137 2.426145 0.000000 8.276853 7.020448 7.355143 3.473622 2.187852 3.467931 3.938843 1.096055 2.160393 4.672070 2.743939 4.631390 4.930502 4.134936 5.969448 7.030819 9.482547 9.989593 6.635718 5.032411 0.000000 6.124447 4.595876 6.052068 3.938022 3.450947 2.193585 3.442245 2.158444 1.096465 5.374899 4.667055 2.644521 6.190588 5.893458 4.020789 4.787924 7.188676 7.688250 5.062415 4.359141 2.490982 0.000000 7.366629 7.806879 4.363114 2.187863 3.478140 4.129333 2.720805 4.666273 4.913597 1.096200 3.940424 5.168998 2.168842 3.451461 5.426011 6.910295 8.862751 9.495541 4.701089 2.466643 5.624139 5.991427 0.000000 9.909895 9.071749 8.172485 3.476020 2.185368 4.950912 4.668416 2.743932 4.126781 3.940573 1.096339 6.368980 3.454037 2.169234 7.529587 8.826605 11.262594 11.803630 7.781626 5.611583 2.518945 4.834810 5.036764 0.000000 3.880244 2.380967 4.588183 4.645578 4.855376 2.171285 3.485162 3.982658 2.593552 5.947625 6.262123 1.100769 7.106051 7.240176 2.077130 2.516082 4.901034 5.462369 3.424171 3.892578 4.648976 2.287669 6.176474 6.710576 0.000000 9.799569 9.996082 6.866830 3.455309 3.947441 5.911552 4.658278 5.382717 6.188774 2.164459 3.441584 7.203836 1.095080 2.190659 7.722119 9.221224 11.296143 11.902614 7.154413 4.798765 6.007740 7.268604 2.503745 4.349497 8.079896 0.000000 10.857633 10.512448 8.422003 3.944361 3.451496 6.215591 5.371155 4.673898 5.892534 3.437437 2.165648 7.665431 2.190174 1.095504 8.554395 10.000862 12.313609 12.888826 8.385799 5.972412 4.843512 6.822877 4.348055 2.501427 8.286868 2.511320 0.000000 2.052749 3.768027 4.920679 8.882198 9.781641 6.984656 7.464804 9.397471 8.102149 9.602607 11.181172 5.646487 10.994524 11.721600 4.404967 3.272646 1.101231 2.197645 4.501362 6.908259 10.256572 8.035747 9.153747 11.916798 5.760984 11.628431 12.813640 0.000000 2.123055 2.460778 5.472773 8.605330 9.268526 6.399692 7.193797 8.640057 7.274623 9.554378 10.696670 4.959203 10.910556 11.431621 4.021328 2.578543 1.104162 2.191818 4.682182 6.892141 9.370158 6.989087 9.305356 11.299658 4.743014 11.678369 12.522408 1.811175 0.000000 3.442410 4.176564 6.539132 10.069390 10.805471 7.969878 8.661031 10.235022 8.889477 10.924303 12.220723 6.565128 12.292336 12.892072 5.542473 4.204869 2.167632 1.105837 5.958975 8.256597 10.979334 8.626687 10.582214 12.855446 6.406012 12.998676 13.980816 2.536242 2.556107 0.000000 2.802003 2.905252 5.749075 8.682510 9.309564 6.519829 7.312357 8.674896 7.341929 9.632439 10.714296 5.147762 10.961402 11.455567 4.315547 3.055944 2.183326 1.102855 4.973106 7.046412 9.379514 7.050024 9.408412 11.297285 4.919880 11.731266 12.532408 3.111482 2.516389 1.788748 0.000000 2.718411 4.039246 5.180991 8.900617 9.763742 7.040840 7.523874 9.374245 8.109099 9.624407 11.140515 5.761823 10.988370 11.687287 4.626068 3.620561 2.182384 1.103401 4.754748 7.008339 10.210512 8.038151 9.204406 11.857143 5.860151 11.625721 12.765435 2.549686 3.107290 1.790000 1.796567 0.000000 1.1086296 0.1498969 0.1340287 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8276 LenP2D= 26852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.300691282200 -821.392917212683 -0.092225930483 -821.450503462809 -0.057586250126 -821.029420853996 0.421082608813 -821.568114713484 -0.538693859488 -821.599722606302 -0.031607892818 -821.602265651843 -0.002543045541 -821.602476708086 -0.000211056243 -821.602505171835 -0.000028463749 -821.602511051319 -0.000005879484 -821.602529666322 -0.000018615003 -821.602529535585 0.000000130737 -821.602529914749 -0.000000379164 -821.602529986508 -0.000000071759 -821.602530015393 -0.000000028884 -821.602530016372 -0.000000000979 -821.602530016537 -0.000000000165 -821.602530016541 -0.000000000005 -821.602530016543 -0.000000000001 -821.602530017 19 8.184290536826e+02 -4.401784478773e+03 1.517711993171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48731889e-01 7.78963034e-01 1.54182188e-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 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008830645 -0.018288479 -0.003948684 0.019658498 0.064356144 0.012343931 -0.019635752 -0.085966145 -0.011285516 0.009212849 -0.008732573 -0.012136213 -0.008563530 0.008424042 0.012226604 0.014367400 0.009975923 0.007337088 -0.012843788 -0.012543739 -0.008743225 -0.014980388 -0.000913239 0.003001420 0.011220537 0.005076226 -0.001757889 0.016108305 0.001104467 -0.002934403 0.009643296 0.010108331 0.009596064 -0.017880622 0.018601955 0.006094878 -0.016219749 -0.003843319 -0.000776148 -0.012196808 -0.009220345 -0.008207204 0.017221675 -0.007308341 -0.005379984 -0.021915665 -0.042214359 -0.008471817 0.002207772 -0.007034134 -0.009549452 0.004535930 0.003276878 0.010318701 0.015938861 0.077320989 0.010143968 0.001247397 -0.000505858 -0.001527276 -0.001554328 0.002187495 0.003078992 0.002140543 0.002508645 0.002158074 0.001703950 -0.002232132 -0.002925336 -0.002372542 0.002465423 0.003454674 0.004114259 -0.006276025 0.001282237 -0.001404467 -0.002654786 -0.002738810 -0.003924060 0.000245845 0.001185537 0.006465150 0.004667689 0.001288296 0.002678807 -0.000018562 0.000225691 0.005416528 -0.000282301 -0.002173415 -0.000430810 0.002394709 -0.000653858 -0.001128602 -0.004680424 -0.000526924 0.085966145 0.016531717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.619572658824 -821.619672045263 -0.000099386439 -821.619673254012 -0.000001208749 -821.619778711640 -0.000105457628 -821.619767314956 0.000011396683 -821.619779137849 -0.000011822892 -821.619779628901 -0.000000491052 -821.619779689279 -0.000000060378 -821.619779694400 -0.000000005121 -821.619779694797 -0.000000000396 -821.619779694891 -0.000000000094 -821.619779694864 0.000000000027 -821.619779695 12 8.174707983864e+02 -4.362153011485e+03 1.498452103028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812715 -18.766118 -14.018681 -10.040641 -9.962875 -9.961083 -9.955018 -9.950337 -9.941688 -9.936731 -9.935060 -9.927731 -9.926777 -9.925597 -9.924535 -9.922954 -9.922878 -9.922499 -9.896597 -1.014490 -0.937103 -0.840892 -0.815154 -0.779835 -0.752734 -0.720555 -0.708677 -0.691726 -0.670004 -0.627845 -0.595263 -0.574973 -0.562228 -0.554602 -0.530508 -0.493328 -0.478235 -0.472424 -0.461540 -0.427208 -0.419605 -0.415471 -0.413599 -0.403228 -0.399566 -0.388007 -0.377812 -0.373898 -0.366675 -0.365274 -0.351434 -0.345996 -0.333838 -0.328116 -0.319383 -0.315283 -0.312906 -0.306654 -0.299253 -0.293816 -0.278767 -0.266059 -0.260831 -0.238238 -0.230525 -0.210954 -0.126423 -0.078990 -0.046892 -0.036129 -0.021972 -0.020908 0.035983 0.047124 0.087370 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|32 H 1S|2S 1.13241 0.85926 0.95216 0.90101 1.00138 1.19511 1.21625 0.19508 0.38981 0.41984 1.13253 0.85916 0.97464 0.85876 1.27438 1.05226 1.05056 0.42391 0.28329 0.34760 1.16044 0.82961 0.95103 0.77728 0.83184 0.98322 0.88911 0.22189 0.18219 0.21027 1.17435 0.81378 0.75431 0.45020 0.92383 0.87087 0.81437 -0.13711 -0.09135 0.06685 1.17437 0.81383 0.75780 0.45118 0.92539 0.86744 0.80702 -0.12213 -0.11075 0.05335 1.17434 0.81392 0.75381 0.41389 0.90229 0.88180 0.82918 -0.14202 -0.18212 0.04135 1.17437 0.81376 0.75158 0.63432 0.92524 0.88346 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0.000060989 -0.000068392 -0.000058998 0.000006774 -0.000009668 -0.000002963 0.000002162 -0.000004091 -0.000001299 -0.000009929 -0.000004416 -0.000003882 -0.000008212 0.000003674 0.000001553 0.000002974 -0.000008149 -0.000002078 -0.000004894 -0.000005485 0.000024872 0.000003347 0.000002638 0.000001776 0.000003387 0.000002578 0.000001404 -0.000009131 -0.000023694 -0.000011745 -0.000003501 -0.000008652 -0.000003272 -0.000000672 -0.000003101 0.000006397 0.000008348 -0.000005530 -0.000016922 0.000008186 0.000017260 -0.000002416 238.17669999999987 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274888 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23697.inp" -scrdir="/scratch/" chk=000274888-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000036 0.020483 0.006329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.6102869571 216 508 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338981 0.000000 3.398548 4.817255 0.000000 6.914270 6.691554 4.732144 0.000000 7.776757 7.137269 6.013152 1.451091 0.000000 4.970816 4.296869 3.999953 2.474923 2.877797 0.000000 5.488710 5.348436 3.544054 1.426841 2.487463 1.412863 0.000000 7.396529 6.357197 6.278784 2.481853 1.435659 2.473680 2.842787 0.000000 6.116575 4.970328 5.446750 2.841657 2.456198 1.446820 2.456061 1.389534 0.000000 7.717982 7.831752 5.013973 1.437011 2.488848 3.792770 2.497028 3.791343 4.278470 0.000000 9.182737 8.563313 7.216345 2.484895 1.431641 4.309064 3.787055 2.511979 3.776102 2.844234 0.000000 3.646738 2.854761 3.603261 3.844043 4.332966 1.458710 2.548369 3.764475 2.471090 5.045037 5.764606 0.000000 9.102114 9.113561 6.389003 2.460582 2.852476 4.935495 3.769158 4.287655 5.117922 1.395491 2.457079 6.283680 0.000000 9.762613 9.438652 7.374226 2.848937 2.457704 5.143635 4.275692 3.783212 4.913797 2.452516 1.397907 6.587350 1.432817 0.000000 2.380377 2.445171 2.631175 4.617254 5.401876 2.595422 3.195881 5.044161 3.818453 5.576426 6.814915 1.384708 6.922792 7.459627 0.000000 1.388872 1.256754 3.592304 6.081094 6.758666 3.886606 4.670895 6.215339 4.882762 7.074659 8.186907 2.460879 8.416020 8.908983 1.499118 0.000000 1.497252 2.783470 4.810889 8.369683 9.164072 6.312300 6.942903 8.671366 7.338693 9.209150 10.583667 4.911234 10.590188 11.218108 3.773712 2.457063 0.000000 2.489185 3.364680 5.520460 8.982240 9.739514 6.921416 7.578087 9.213237 7.885860 9.829437 11.149247 5.541305 11.194980 11.801033 4.494163 3.227730 1.530866 0.000000 2.670329 3.692174 1.197763 4.498106 5.596404 3.176781 3.131536 5.602860 4.595445 5.117187 6.918385 2.498154 6.511692 7.301594 1.433432 2.514554 4.163707 4.902856 0.000000 5.015258 5.345230 2.565348 2.169520 3.468655 2.182228 1.093700 3.936366 3.458426 2.704367 4.651893 2.818398 4.094227 4.896021 2.961833 4.452345 6.508473 7.171137 2.426145 0.000000 8.276854 7.020448 7.355144 3.473622 2.187852 3.467931 3.938843 1.096055 2.160393 4.672070 2.743939 4.631390 4.930502 4.134936 5.969448 7.030819 9.482547 9.989593 6.635718 5.032411 0.000000 6.124448 4.595877 6.052068 3.938022 3.450946 2.193584 3.442245 2.158443 1.096464 5.374899 4.667055 2.644521 6.190587 5.893459 4.020789 4.787924 7.188676 7.688251 5.062415 4.359141 2.490982 0.000000 7.366629 7.806880 4.363115 2.187863 3.478141 4.129333 2.720805 4.666274 4.913598 1.096200 3.940424 5.168998 2.168842 3.451461 5.426011 6.910295 8.862751 9.495542 4.701089 2.466644 5.624139 5.991427 0.000000 9.909896 9.071750 8.172486 3.476020 2.185368 4.950912 4.668416 2.743933 4.126781 3.940573 1.096340 6.368980 3.454038 2.169234 7.529587 8.826605 11.262594 11.803631 7.781627 5.611583 2.518945 4.834810 5.036764 0.000000 3.880245 2.380968 4.588184 4.645578 4.855376 2.171284 3.485163 3.982657 2.593551 5.947625 6.262122 1.100770 7.106051 7.240177 2.077130 2.516082 4.901034 5.462370 3.424172 3.892578 4.648976 2.287669 6.176474 6.710576 0.000000 9.799569 9.996082 6.866831 3.455309 3.947441 5.911553 4.658277 5.382717 6.188774 2.164459 3.441584 7.203835 1.095079 2.190658 7.722119 9.221223 11.296142 11.902614 7.154413 4.798765 6.007740 7.268603 2.503745 4.349497 8.079895 0.000000 10.857633 10.512448 8.422003 3.944361 3.451496 6.215591 5.371154 4.673898 5.892535 3.437437 2.165648 7.665431 2.190174 1.095503 8.554395 10.000861 12.313608 12.888826 8.385799 5.972412 4.843512 6.822876 4.348055 2.501427 8.286868 2.511319 0.000000 2.052749 3.768026 4.920679 8.882198 9.781641 6.984656 7.464805 9.397470 8.102149 9.602607 11.181172 5.646487 10.994524 11.721600 4.404967 3.272646 1.101231 2.197644 4.501362 6.908259 10.256573 8.035747 9.153747 11.916798 5.760984 11.628431 12.813640 0.000000 2.123055 2.460778 5.472774 8.605330 9.268526 6.399692 7.193798 8.640057 7.274623 9.554378 10.696670 4.959203 10.910556 11.431621 4.021328 2.578543 1.104162 2.191818 4.682182 6.892141 9.370158 6.989087 9.305357 11.299659 4.743014 11.678369 12.522408 1.811174 0.000000 3.442410 4.176564 6.539133 10.069390 10.805472 7.969878 8.661032 10.235022 8.889477 10.924303 12.220723 6.565128 12.292336 12.892073 5.542474 4.204870 2.167632 1.105838 5.958975 8.256597 10.979335 8.626688 10.582214 12.855447 6.406013 12.998677 13.980816 2.536243 2.556107 0.000000 2.802003 2.905252 5.749075 8.682509 9.309564 6.519829 7.312357 8.674895 7.341929 9.632439 10.714295 5.147762 10.961402 11.455567 4.315547 3.055944 2.183326 1.102856 4.973106 7.046411 9.379514 7.050024 9.408412 11.297285 4.919880 11.731266 12.532408 3.111482 2.516389 1.788749 0.000000 2.718411 4.039247 5.180991 8.900617 9.763742 7.040840 7.523875 9.374245 8.109099 9.624407 11.140515 5.761823 10.988370 11.687288 4.626069 3.620561 2.182384 1.103400 4.754748 7.008339 10.210512 8.038151 9.204407 11.857144 5.860151 11.625722 12.765436 2.549686 3.107290 1.790000 1.796567 0.000000 C16H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,17,14,13,11,10,9,8,7,12,19,6,5,4,15,16,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5;s6s8;s4;s5;s6;s10;s11s13;s12;s1s2s15;s1;s17;s3s15;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1086293 0.1498969 0.1340286 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= 51159 LenC2= 8276 LenP2D= 26852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.333393680480 -821.411781975882 -0.078388295401 -821.446504697761 -0.034722721879 -821.126054418553 0.320450279207 -821.597812267639 -0.471757849085 -821.613389728459 -0.015577460820 -821.619016940418 -0.005627211960 -821.619803491974 -0.000786551556 -821.619857127634 -0.000053635660 -821.619866025745 -0.000008898111 -821.619779734389 0.000086291356 -821.619778742665 0.000000991724 -821.619780269308 -0.000001526643 -821.619780239128 0.000000030180 -821.619780319622 -0.000000080494 -821.619780325836 -0.000000006215 -821.619780326740 -0.000000000904 -821.619780326768 -0.000000000028 -821.619780326781 -0.000000000012 -821.619780327 19 8.174707702843e+02 -4.362152863864e+03 1.498452026296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753448. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 1.33D+03 2.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 3.00D+02 3.91D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 2.63D+00 1.51D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 3.04D-03 7.14D-03. 74 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 5.56D-07 1.18D-04. 15 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.10D-10 1.62D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 9.23D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.800 4.116 198.178 7.207 -0.194 82.737 709.101 19.084 488.628 23.491 -0.945 122.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1975.800S Fri Mar 9 13:05:03 2018 -18.81272 -18.76612 -14.01868 -10.04064 -9.96287 -9.96108 -9.95501 -9.95034 -9.94169 -9.93673 -9.93506 -9.92773 -9.92678 -9.92560 -9.92454 -9.92296 -9.92288 -9.92250 -9.89659 -1.01449 -0.93710 -0.84089 -0.81515 -0.77983 -0.75273 -0.72056 -0.70868 -0.69173 -0.67000 -0.62784 -0.59526 -0.57497 -0.56223 -0.55460 -0.53051 -0.49333 -0.47823 -0.47242 -0.46154 -0.42721 -0.41961 -0.41547 -0.41360 -0.40323 -0.39957 -0.38801 -0.37781 -0.37390 -0.36668 -0.36528 -0.35143 -0.34600 -0.33384 -0.32812 -0.31938 -0.31528 -0.31291 -0.30665 -0.29925 -0.29382 -0.27877 -0.26606 -0.26083 -0.23824 -0.23052 -0.21095 -0.12642 -0.07899 -0.04689 -0.03613 -0.02197 -0.02091 0.03598 0.04712 0.08737 0.08960 0.09367 0.09520 0.09893 0.10187 0.10892 0.11393 0.12008 0.12561 0.12920 0.14686 0.15365 0.15779 0.16285 0.16894 0.18431 0.19110 0.19797 0.20544 0.21347 0.21395 0.22120 0.23359 0.23434 0.24069 0.24753 0.25054 0.25619 0.26293 0.26623 0.27249 0.27791 0.28469 0.29865 0.30158 0.31162 0.31238 0.31278 0.32846 0.33806 0.34085 0.34602 0.34999 0.35672 0.36073 0.36127 0.36872 0.37473 0.37791 0.38135 0.38684 0.38782 0.39349 0.40158 0.41509 0.41636 0.42171 0.42225 0.45035 0.45559 0.46198 0.47027 0.47426 0.48131 0.49273 0.52293 0.54107 0.54477 0.54642 0.55080 0.55947 0.56772 0.60426 0.61771 0.62048 0.62854 0.64628 0.66844 0.69549 0.71929 0.72329 0.74195 0.76184 0.76702 0.78140 0.81271 0.82434 0.83039 0.85532 0.86882 0.89618 0.90269 0.91952 0.93060 0.94624 0.96187 0.97216 0.99521 1.00036 1.00978 1.04348 1.05799 1.06540 1.08314 1.08982 1.11219 1.12117 1.13752 1.16038 1.16799 1.19337 1.21016 1.22300 1.26081 1.28648 1.34653 1.37183 1.40698 1.42901 1.45782 1.66232 1.75206 22.24037 22.41810 22.46907 22.48703 22.53078 22.55224 22.56153 22.60069 22.60981 22.64765 22.66951 22.67411 22.73919 22.74864 22.75061 22.78446 31.49723 41.50600 41.54900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.262282 -0.257072 -0.036896 0.359992 0.382616 0.513451 -0.520791 -0.434809 -0.439327 -0.410102 -0.403195 -0.332484 -0.240740 -0.233770 0.111515 0.195065 -0.259687 -0.665285 -0.210615 0.266107 0.241965 0.237727 0.253803 0.243217 0.266502 0.235605 0.233419 0.229530 0.234884 0.219333 0.248287 0.234035 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 O O N C C C C C C C C C C C C C C C C -0.262282 -0.257072 -0.036896 0.359992 0.382616 0.513451 -0.254684 -0.192844 -0.201600 -0.156299 -0.159978 -0.065982 -0.005135 -0.000351 0.111515 0.195065 0.204728 0.036371 -0.210615 0.00000 7.81349093e-01 -7.95675008e-01 1.33078231e-01 3.81799930e+02 4.11634110e+00 1.98178197e+02 7.20731338e+00 -1.94318551e-01 8.27368897e+01 -7.3951 -1.4393 -0.0005 0.0003 0.0005 5.4058 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