Gaussian 09 GINC-KIMIK2075 CBGUSER 000273213 EM64L-G09RevD.01 13-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 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18530.inp" -scrdir="/scratch/" chk=000273213.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273213 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 31 16 16 16 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 1 30.9737634 15.9949146 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 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 1.0078250 1 0 0 0 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 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 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 2 3 4 6 9 10 13 30 31 7 8 11 16 12 17 14 18 19 15 20 21 13 22 13 23 24 25 26 27 28 29 1.6616 1.6603 1.4886 1.8101 1.4494 1.4472 1.4032 1.0069 1.0069 1.3975 1.3967 1.3923 1.0969 1.393 1.0952 1.5199 1.1093 1.1096 1.5173 1.11 1.1136 1.416 1.0852 1.4153 1.0851 1.0955 1.1033 1.099 1.0947 1.1051 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 13 13 30 1 1 7 6 6 11 6 6 12 2 2 2 14 14 18 3 3 3 15 15 20 7 7 13 8 8 13 5 5 11 9 9 9 24 24 25 10 10 10 27 27 28 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 30 31 31 7 8 8 11 16 16 12 17 17 14 18 19 18 19 19 15 20 21 20 21 21 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 102.1803 113.2691 102.5141 116.0469 101.3693 119.1443 116.1022 117.6103 118.4148 118.4208 114.0383 118.265 120.4497 121.2852 119.8149 121.2063 118.9785 119.8086 121.1606 119.0303 109.7469 101.4619 111.485 111.7555 112.4555 109.43 112.0191 100.6726 109.9941 111.9292 112.4518 109.1478 119.3188 120.2142 120.4613 119.3221 120.1992 120.473 119.72 119.7615 120.4469 111.2917 112.2275 110.7578 107.4585 107.9146 106.9713 111.4656 112.0634 111.3813 107.3646 107.8049 106.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 1 1 30 30 31 31 1 1 8 8 1 1 7 7 6 6 16 16 6 6 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 9 9 9 10 10 10 7 8 7 8 7 8 14 18 19 15 20 21 11 12 11 12 11 16 11 16 12 17 12 17 13 22 13 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 12 5 12 5 11 5 11 -102.342 23.2364 152.9148 95.4879 -28.2457 -158.8771 -123.7129 56.199 130.9154 -49.1727 2.2374 -177.8507 92.7144 -148.9521 -32.5557 72.1165 -168.7957 -53.7236 -164.0569 19.0074 -19.0319 164.0324 -179.8069 -0.0022 0.282 -179.9133 179.8033 0.0575 -0.2875 179.9667 -0.4374 -179.5729 179.7536 0.618 0.4484 179.5846 -179.8004 -0.6641 167.0032 -72.526 46.9528 55.2519 175.7226 -64.7985 -68.2861 52.1847 171.6635 167.4255 -72.2157 46.9743 55.2057 175.5644 -65.2455 -68.0895 52.2693 171.4594 -176.3064 0.6079 2.827 179.7413 176.2997 -0.6134 -2.8341 -179.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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= 39702 LenC2= 7272 LenP2D= 23352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00235 0.00356 0.00394 0.00486 0.00711 0.00928 0.01244 0.01642 0.01704 0.01916 0.02019 0.02048 0.02107 0.02128 0.02154 0.02224 0.02336 0.05175 0.05510 0.05580 0.05692 0.05725 0.05809 0.05842 0.06068 0.09074 0.10960 0.11345 0.12375 0.12996 0.13734 0.14005 0.14986 0.15644 0.15774 0.15948 0.15976 0.16000 0.16001 0.16040 0.16068 0.16081 0.16217 0.16283 0.16465 0.17876 0.21824 0.22143 0.22682 0.23035 0.24102 0.24255 0.24890 0.25055 0.26010 0.28001 0.30776 0.31908 0.32497 0.32619 0.32719 0.32782 0.33284 0.33549 0.33885 0.34033 0.34052 0.34210 0.34243 0.34363 0.35387 0.35451 0.37306 0.38841 0.40444 0.40977 0.41207 0.41323 0.44398 0.44899 0.45698 0.46219 0.46500 0.47424 0.51721 0.60880 RFO step: Lambda=-1.56921035D-08. 1 2 3 0.00158465 0.00000179 0.00000000 0.00000083 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.32136 3.26898 3.02314 3.45410 2.81344 2.81723 2.62870 1.91978 1.91987 2.67616 2.67599 2.65420 2.07073 2.65307 2.06846 2.88733 2.09316 2.09128 2.89772 2.08466 2.09151 2.69767 2.07201 2.69989 2.07203 2.09050 2.08582 2.08553 2.09157 2.08566 2.08553 1.70621 1.96013 1.90758 2.08280 1.76755 2.00798 2.06010 2.07867 2.11040 2.11002 2.06264 2.06550 2.12361 2.09404 2.09758 2.08271 2.10287 2.09639 2.09234 2.09441 1.86707 1.89143 1.90667 1.94169 1.95391 1.90165 1.95339 1.79987 1.89993 1.94970 1.95265 1.90155 2.10128 2.09248 2.08941 2.10250 2.09233 2.08835 2.10526 2.10335 2.07457 1.92047 1.93113 1.93176 1.89367 1.89303 1.89281 1.91670 1.93517 1.93078 1.89864 1.89265 1.88896 -2.67525 -0.47296 1.77749 1.06063 -1.05235 3.00745 -2.16943 0.96283 2.32561 -0.82532 0.05433 -3.09660 2.68588 -1.50212 0.56761 1.32638 -2.85864 -0.84112 -3.13267 0.00753 -0.00841 3.13178 3.12997 -0.01860 -0.00244 3.13217 -3.13158 0.02015 0.00053 -3.13093 0.00239 3.13880 -3.13215 0.00427 0.00143 -3.13699 3.13288 -0.00554 3.10051 -1.09024 1.00846 1.03784 3.13028 -1.05420 -1.09454 0.99790 3.09660 3.08232 -1.10210 0.99379 1.07402 -3.11040 -1.01451 -1.06313 1.03564 3.13152 3.13978 -0.00043 0.00336 -3.13686 3.14149 -0.00148 -0.00327 3.13695 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 0.00009 0.00004 -0.00008 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00003 -0.00004 0.00000 0.00006 -0.00008 0.00014 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00010 0.00016 0.00002 -0.00010 0.00009 -0.00006 0.00008 -0.00006 0.00000 -0.00006 -0.00007 0.00012 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00005 -0.00006 0.00000 0.00001 0.00004 -0.00012 0.00005 -0.00001 0.00004 -0.00007 -0.00003 0.00008 0.00006 0.00002 -0.00006 -0.00132 -0.00139 -0.00133 -0.00008 0.00001 -0.00004 -0.00029 -0.00011 -0.00031 -0.00014 -0.00030 -0.00012 0.00222 0.00213 0.00216 -0.00030 -0.00037 -0.00027 -0.00038 -0.00049 0.00023 0.00012 0.00017 0.00019 0.00000 0.00001 -0.00017 -0.00019 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00049 -0.00040 -0.00041 -0.00057 -0.00048 -0.00048 -0.00047 -0.00038 -0.00039 0.00034 0.00035 0.00030 0.00040 0.00041 0.00037 0.00034 0.00036 0.00031 -0.00012 -0.00001 -0.00015 -0.00004 0.00012 0.00001 0.00013 0.00002 -0.00001 -0.00011 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00012 0.00005 -0.00001 0.00004 0.00011 -0.00008 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00002 -0.00004 0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00005 -0.00055 -0.00055 -0.00062 0.00014 0.00014 0.00012 -0.00010 -0.00022 -0.00001 -0.00014 -0.00010 -0.00022 0.00015 0.00018 0.00025 -0.00001 0.00002 -0.00003 -0.00023 0.00000 -0.00003 0.00020 -0.00013 -0.00011 0.00000 0.00002 0.00013 0.00010 0.00000 -0.00003 0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00017 -0.00015 -0.00015 -0.00025 -0.00023 -0.00023 -0.00027 -0.00025 -0.00025 0.00028 0.00022 0.00029 0.00027 0.00021 0.00028 0.00027 0.00021 0.00028 0.00014 -0.00009 0.00016 -0.00007 -0.00014 0.00009 -0.00017 0.00006 0.00007 -0.00022 0.00011 0.00003 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00002 0.00003 0.00000 0.00011 -0.00002 -0.00011 0.00019 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00016 0.00025 0.00000 -0.00008 0.00004 -0.00004 0.00013 -0.00008 -0.00004 -0.00005 -0.00006 0.00010 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00007 -0.00015 0.00007 0.00001 0.00004 -0.00008 -0.00002 0.00009 0.00001 0.00001 -0.00002 -0.00187 -0.00193 -0.00195 0.00006 0.00016 0.00008 -0.00039 -0.00033 -0.00033 -0.00027 -0.00040 -0.00035 0.00237 0.00232 0.00241 -0.00032 -0.00036 -0.00031 -0.00061 -0.00049 0.00019 0.00031 0.00005 0.00008 -0.00001 0.00003 -0.00005 -0.00009 0.00001 -0.00004 0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00003 -0.00001 0.00002 -0.00066 -0.00055 -0.00056 -0.00082 -0.00071 -0.00072 -0.00074 -0.00063 -0.00064 0.00062 0.00057 0.00059 0.00067 0.00062 0.00064 0.00062 0.00057 0.00059 0.00002 -0.00010 0.00001 -0.00011 -0.00002 0.00010 -0.00004 0.00008 3.32143 3.26876 3.02325 3.45413 2.81335 2.81722 2.62870 1.91978 1.91986 2.67613 2.67602 2.65422 2.07073 2.65304 2.06846 2.88732 2.09321 2.09128 2.89775 2.08465 2.09149 2.69764 2.07201 2.69992 2.07203 2.09049 2.08579 2.08554 2.09158 2.08565 2.08553 1.70611 1.96012 1.90761 2.08281 1.76766 2.00796 2.06000 2.07886 2.11038 2.11004 2.06265 2.06553 2.12357 2.09404 2.09760 2.08273 2.10284 2.09637 2.09233 2.09444 1.86691 1.89167 1.90667 1.94161 1.95395 1.90161 1.95352 1.79978 1.89988 1.94966 1.95260 1.90164 2.10126 2.09246 2.08945 2.10252 2.09234 2.08832 2.10530 2.10330 2.07458 1.92045 1.93119 1.93161 1.89374 1.89304 1.89285 1.91662 1.93516 1.93087 1.89865 1.89266 1.88894 -2.67711 -0.47489 1.77554 1.06069 -1.05219 3.00753 -2.16982 0.96249 2.32528 -0.82559 0.05393 -3.09695 2.68825 -1.49980 0.57002 1.32606 -2.85900 -0.84142 -3.13328 0.00704 -0.00821 3.13210 3.13002 -0.01852 -0.00245 3.13220 -3.13162 0.02005 0.00053 -3.13097 0.00244 3.13886 -3.13213 0.00429 0.00138 -3.13702 3.13287 -0.00553 3.09984 -1.09079 1.00790 1.03702 3.12957 -1.05492 -1.09529 0.99726 3.09596 3.08294 -1.10153 0.99438 1.07469 -3.10978 -1.01387 -1.06251 1.03620 3.13212 3.13980 -0.00053 0.00337 -3.13696 3.14147 -0.00138 -0.00331 3.13703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.008580 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762864e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 2 3 4 6 9 10 13 30 31 7 8 11 16 12 17 14 18 19 15 20 21 13 22 13 23 24 25 26 27 28 29 1.7576 1.7299 1.5998 1.8278 1.4888 1.4908 1.391 1.0159 1.0159 1.4162 1.4161 1.4045 1.0958 1.4039 1.0946 1.5279 1.1077 1.1067 1.5334 1.1032 1.1068 1.4275 1.0965 1.4287 1.0965 1.1062 1.1038 1.1036 1.1068 1.1037 1.1036 -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 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 2 2 2 3 3 4 1 1 13 13 30 1 1 7 6 6 11 6 6 12 2 2 2 14 14 18 3 3 3 15 15 20 7 7 13 8 8 13 5 5 11 9 9 9 24 24 25 10 10 10 27 27 28 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 30 31 31 7 8 8 11 16 16 12 17 17 14 18 19 18 19 19 15 20 21 20 21 21 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 97.7588 112.3073 109.2963 119.3358 101.2733 115.0485 118.0352 119.0989 120.9173 120.895 118.1805 118.3445 121.6737 119.9796 120.1827 119.3303 120.4858 120.1146 119.8821 120.0008 106.9752 108.3707 109.2441 111.2507 111.9509 108.9566 111.921 103.1248 108.8577 111.7096 111.8788 108.9507 120.3943 119.8905 119.7146 120.4645 119.8814 119.6539 120.6226 120.5132 118.8642 110.0349 110.6453 110.6817 108.4994 108.4625 108.45 109.8187 110.8772 110.6256 108.784 108.4407 108.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 1 1 30 30 31 31 1 1 8 8 1 1 7 7 6 6 16 16 6 6 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 6 6 6 6 6 6 9 9 9 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 9 9 9 10 10 10 7 8 7 8 7 8 14 18 19 15 20 21 11 12 11 12 11 16 11 16 12 17 12 17 13 22 13 22 13 23 13 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 12 5 12 5 11 5 -153.2804 -27.0984 101.8427 60.7693 -60.2952 172.3141 -124.299 55.1659 133.2476 -47.2875 3.1131 -177.422 153.8898 -86.065 32.5215 75.9962 -163.7882 -48.1925 -179.4885 0.4313 -0.4817 179.4381 179.3343 -1.0654 -0.1399 179.4603 -179.4261 1.1544 0.0302 -179.3893 0.1368 179.84 -179.4588 0.2444 0.0822 -179.7363 179.501 -0.3175 177.6459 -62.4662 57.7806 59.4639 179.3518 -60.4014 -62.7127 57.1752 177.4221 176.604 -63.1456 56.94 61.537 -178.2126 -58.1271 -60.9128 59.3376 179.4231 179.8962 -0.0249 0.1925 -179.7286 179.994 -0.0848 -0.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.0856609999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.661556 0.000000 1.660275 2.584834 0.000000 1.488610 2.632674 2.672635 0.000000 5.992141 6.551402 6.552992 6.826948 0.000000 1.810132 2.709379 2.686629 2.849056 4.182450 0.000000 2.761385 3.792383 3.824146 3.198001 3.703261 1.397461 0.000000 2.791067 3.192300 3.103562 4.097039 3.703805 1.396743 2.435369 0.000000 2.642131 1.449442 3.500181 2.937669 7.887323 4.019552 4.916551 4.635990 0.000000 2.660479 3.445527 1.447225 3.052813 7.936151 4.032870 5.021717 4.550139 3.857337 0.000000 4.066556 4.937078 4.951467 4.588957 2.438044 2.413718 1.392264 2.815064 6.138593 6.223541 0.000000 4.087521 4.488970 4.414138 5.261395 2.437940 2.413683 2.814969 1.393031 5.914860 5.846740 2.457473 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1.811257 0.000000 3.517089 4.136693 1.980284 4.121054 8.272808 4.640349 5.724868 4.870277 4.630166 1.109985 6.807102 6.099719 6.969931 4.054097 2.189108 5.947720 4.383525 5.613060 4.958994 0.000000 2.860846 3.191096 2.106340 3.088057 8.574186 4.500097 5.516602 5.063856 3.197066 1.113600 6.795157 6.430286 7.187650 2.571213 2.198379 5.523823 4.686330 4.256929 3.371716 1.811920 0.000000 4.914525 5.836172 5.875429 5.191888 2.677331 3.399581 2.153289 3.900217 6.937950 7.068548 1.085183 3.441870 2.177311 8.148802 7.023858 2.469886 4.995433 7.215905 6.795204 7.703670 7.639324 0.000000 4.944757 5.156997 5.062163 6.217155 2.677600 3.399236 3.900001 2.153719 6.585258 6.474824 3.441945 1.085061 2.176691 7.333289 7.213874 4.996843 2.470408 6.731220 7.123790 6.573470 7.058849 4.341549 0.000000 4.415887 3.378196 4.660977 4.539980 9.928310 5.986573 6.976812 6.466909 2.172417 4.404351 8.231712 7.800937 8.593701 1.095536 5.401638 6.948352 6.004331 2.515559 2.607979 4.938682 3.371261 9.054101 8.352720 0.000000 3.277318 2.820919 3.133203 3.460288 9.090529 4.984794 6.024592 5.524894 2.189995 2.649544 7.323532 6.915192 7.707971 1.103350 3.680123 6.012155 5.084113 3.117436 2.526866 3.233972 1.598459 8.172351 7.517209 1.772814 0.000000 3.760667 2.599754 3.652884 4.449936 8.851158 5.089930 6.301303 5.246489 2.168320 3.698449 7.439762 6.562576 7.550502 1.098953 5.036229 6.537605 4.583781 2.569170 3.104276 3.986329 2.914367 8.384338 6.970762 1.774418 1.770009 0.000000 4.291844 5.351389 3.399968 3.994293 9.316667 5.600311 6.229107 6.332812 5.500433 2.171651 7.423280 7.511832 7.999722 5.091108 1.094660 6.021553 6.210678 6.607940 5.305322 2.518144 2.608638 8.074877 8.217828 5.740958 4.045176 5.518653 0.000000 3.054831 4.309142 2.852240 2.366706 8.229406 4.400203 4.828232 5.415642 4.482124 2.187055 6.108254 6.587088 6.885577 4.545618 1.105126 4.450415 5.525471 5.562984 4.069294 3.117731 2.525250 6.684294 7.443992 5.251846 3.687924 5.169819 1.772479 0.000000 3.517213 4.925984 2.650602 3.456795 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74221 1.22736 0.95323 1.02677 1.04821 0.14483 1.83420 1.82928 1.83176 0.16335 0.16569 0.16509 0.63164 0.55707 0.57818 0.35181 0.28538 0.15668 1.13232 0.85943 0.93115 0.94330 1.17707 1.03422 1.24073 0.41256 0.28908 0.47094 1.13231 0.85944 0.92992 0.94236 1.02902 1.27648 1.14944 0.26521 0.48536 0.43146 1.13249 0.85920 0.94732 1.01273 1.16304 1.18421 1.05997 0.45143 0.47667 0.36534 1.15911 0.83127 0.82140 0.76799 0.98420 1.15061 1.00672 0.23737 0.47424 0.21919 1.17420 0.81405 0.73139 0.58801 0.88360 0.86806 0.92285 -0.00416 0.20081 -0.01096 1.17438 0.81401 0.75391 0.54167 0.91459 0.77623 0.92836 0.03586 0.18124 0.19309 1.17438 0.81399 0.75682 0.52271 0.91612 0.78311 0.91893 -0.00879 0.20533 0.11173 1.17439 0.81424 0.74710 0.59780 0.81182 0.87085 0.90935 0.07832 0.14644 0.12598 1.17441 0.81417 0.74977 0.58388 0.68860 0.93643 0.96106 0.05048 0.09546 0.17569 1.17429 0.81413 0.74623 0.51701 0.91628 0.83575 0.89809 0.13269 0.25092 0.10106 1.17429 0.81412 0.74612 0.52033 0.91539 0.82623 0.90785 0.12432 0.21845 0.14799 1.17446 0.81408 0.77295 0.31391 0.82227 0.79818 0.93501 -0.06425 0.13430 -0.14840 1.17422 0.81434 0.72966 0.66603 0.89238 0.92430 0.91046 0.14312 0.20702 0.18486 1.17419 0.81439 0.72632 0.67623 0.92405 0.88452 0.92774 0.20752 0.14459 0.20683 0.51204 0.21917 0.51381 0.22452 0.51372 0.26708 0.50792 0.24520 0.51381 0.26701 0.51846 0.29640 0.51906 0.24714 0.51917 0.24659 0.51156 0.27398 0.51730 0.27366 0.50947 0.25337 0.51246 0.27779 0.50363 0.21747 0.51030 0.26105 0.50380 0.20084 0.50378 0.20085 2.2876 1.0135 -1.7376 3.0462 -70.1591 -92.2255 -96.6286 14.3949 0.0914 -0.1234 16.1786 -5.8877 -10.2909 14.3949 0.0914 -0.1234 84.1778 15.6928 21.1836 -2.9806 66.0449 -23.6974 29.0757 11.0054 21.5656 7.4140 -3210.0913 -1163.0669 -551.2969 -59.9979 -73.6595 -351.0573 -3.7011 16.9207 20.6366 -722.0498 -660.3407 -291.8632 -10.2317 11.6924 -118.0130 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757590 0.000000 1.729869 2.627260 0.000000 1.599779 2.789794 2.874613 0.000000 6.057089 6.851225 6.644930 6.862996 0.000000 1.827830 2.924603 2.751299 2.894188 4.229849 0.000000 2.793630 4.015955 3.922405 3.184819 3.728956 1.416161 0.000000 2.839789 3.443341 3.165800 4.194851 3.728982 1.416073 2.452535 0.000000 2.786656 1.488807 3.991175 3.137869 7.564867 3.873689 4.624641 4.559503 0.000000 2.779085 3.124392 1.490812 3.511450 8.127772 4.176940 5.315557 4.575427 4.311425 0.000000 4.112025 5.187342 5.057543 4.584838 2.448662 2.445051 1.404540 2.829935 5.781972 6.515117 0.000000 4.142543 4.756283 4.492869 5.337150 2.448351 2.443620 2.828144 1.403942 5.730025 5.923529 2.459324 0.000000 4.666101 5.510678 5.308363 5.514768 1.391048 2.838803 2.457545 2.458908 6.276212 6.791897 1.427547 1.428720 0.000000 4.029471 2.424732 4.833779 4.438374 8.832639 5.209891 6.094039 5.675661 1.527909 4.764885 7.215175 6.864760 7.572046 0.000000 3.421120 4.097770 2.506138 3.465428 8.934997 4.944226 5.807083 5.633067 5.001679 1.533407 7.082142 6.938187 7.594280 5.518278 0.000000 2.895499 4.219795 4.204418 2.691918 4.620926 2.174059 1.095782 3.440793 4.600887 5.450410 2.176027 3.923805 3.454032 6.119650 5.676114 0.000000 2.983572 3.211982 2.871333 4.529042 4.614389 2.178955 3.443483 1.094581 4.493628 4.103149 3.924475 2.169314 3.450885 5.370056 5.366296 4.342007 0.000000 3.222538 2.117288 4.610796 3.619425 7.015298 3.800901 4.370828 4.411379 1.107655 5.180867 5.354346 5.388140 5.816209 2.188200 5.932364 4.417443 4.495803 0.000000 2.818762 2.127748 4.149003 2.567698 7.923495 4.107450 4.636604 5.063999 1.106657 4.390529 5.895742 6.238361 6.612862 2.196208 4.737811 4.354645 5.137559 1.802218 0.000000 3.636928 3.914166 2.046058 4.533846 8.393621 4.746932 5.956512 4.863001 5.201265 1.103153 7.032134 6.129152 7.124149 5.529742 2.195387 6.224702 4.229316 6.024537 5.404810 0.000000 2.916515 2.618307 2.124640 3.663259 8.499297 4.456517 5.649830 4.833168 3.646064 1.106777 6.881913 6.225939 7.146273 3.827596 2.200262 5.776559 4.279284 4.600913 3.834187 1.798588 0.000000 4.963515 6.087015 5.991492 5.161969 2.690772 3.438153 2.170226 3.926391 6.530605 7.420946 1.096460 3.454695 2.189028 8.004507 7.847101 2.506884 5.020919 6.046674 6.527433 7.983288 7.807424 0.000000 5.009293 5.427546 5.132356 6.316689 2.688732 3.436960 3.924607 2.169598 6.449811 6.483078 3.454106 1.096470 2.189432 7.438671 7.616683 5.020249 2.497521 6.100481 7.070844 6.531693 6.761447 4.363252 0.000000 4.894137 3.398238 5.852512 5.065637 9.483818 6.015569 6.742216 6.553551 2.171731 5.778752 7.831282 7.669518 8.265152 1.106248 6.393613 6.669091 6.336384 2.526694 2.557474 6.584284 4.843621 8.531164 8.267288 0.000000 4.150983 2.695438 4.656655 4.473573 9.466278 5.595237 6.555982 6.097868 2.177622 4.256804 7.770043 7.386514 8.154020 1.103768 4.889780 6.529664 5.700396 3.104942 2.530505 5.003333 3.234132 8.583509 7.961234 1.793585 0.000000 4.406140 2.656966 5.029628 5.131968 8.702193 5.348426 6.353384 5.536721 2.177965 5.022462 7.351807 6.657156 7.502278 1.103613 6.015495 6.558779 5.091531 2.541118 3.110024 5.616922 4.068832 8.212216 7.084436 1.793043 1.790890 0.000000 4.409198 4.812092 3.456794 4.410657 10.000966 5.992206 6.893223 6.616694 5.606212 2.174217 8.176277 7.942366 8.659699 5.864741 1.106812 6.747419 6.247931 6.618303 5.341418 2.546494 2.546917 8.948139 8.567423 6.694599 5.066986 6.359919 0.000000 3.115272 3.846114 2.802565 2.705741 8.860946 4.768026 5.460015 5.687924 4.487963 2.185333 6.809340 6.992537 7.498185 5.123472 1.103684 5.150192 5.579264 5.409897 4.015362 3.110924 2.551404 7.488812 7.783696 5.883470 4.553157 5.788924 1.797177 0.000000 3.804552 4.819583 2.750481 3.811958 8.771785 5.050178 5.789831 5.720523 5.817969 2.182098 6.974716 6.915253 7.488798 6.484896 1.103613 5.662585 5.544777 6.659871 5.532172 2.535597 3.113452 7.687012 7.592185 7.373179 5.930365 6.954171 1.793256 1.788336 0.000000 6.642735 7.308141 7.069093 7.599836 1.015904 4.830341 4.554798 4.058213 8.092907 8.524097 3.373509 2.662797 2.102201 9.264061 9.442012 5.515447 4.772529 7.544123 8.554876 8.680621 8.881232 3.703925 2.469400 9.948844 9.900123 9.020866 10.477978 9.460621 9.283504 0.000000 6.630054 7.514035 7.335110 7.244148 1.015949 4.831562 4.059611 4.555686 8.120050 8.825400 2.663868 3.373532 2.102014 9.451947 9.518087 4.782215 5.510454 7.528080 8.381853 9.153562 9.218728 2.472477 3.701999 10.038831 10.107064 9.396425 10.605374 9.366098 9.315486 1.743285 0.000000 0.8305203 0.2881941 0.2562260 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= 185 185 185 185 185 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 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= 39702 LenC2= 7211 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.46D-04 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1010.87818795779 -1010.88261052984 -0.004422572049 -1011.16881965097 -0.286209121127 -1009.98537760518 1.183442045792 -1011.26569355102 -1.280315945847 -1011.36541254205 -0.099718991029 -1011.36584928463 -0.000436742581 -1011.36612824149 -0.000278956860 -1011.36616950478 -0.000041263289 -1011.36617421608 -0.000004711293 -1011.36623379845 -0.000059582376 -1011.36623327272 0.000000525727 -1011.36623405965 -0.000000786921 -1011.36623411064 -0.000000050996 -1011.36623413300 -0.000000022360 -1011.36623413447 -0.000000001472 -1011.36623413452 -0.000000000045 -1011.36623413458 -0.000000000056 -1011.36623413 18 1.008170721661e+03 -4.733257429579e+03 1.535636529493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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. 9.00004573e-01 3.98728669e-01 -6.83609505e-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 15 8 8 8 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 1 0.074763373 -0.002406941 -0.065546194 0.009943845 -0.023305236 -0.006438330 0.000821203 0.012579246 -0.022765590 -0.049368768 0.025692871 0.101710410 -0.009090793 0.002519207 -0.000930235 -0.014462807 -0.002311866 0.004871101 -0.000855697 0.004974979 0.012390735 -0.000321232 -0.004309478 -0.013448917 -0.000500522 -0.024838807 0.003680542 -0.015074667 0.004790732 -0.019260550 0.002169531 -0.000716956 -0.002986791 0.000067238 0.000450922 0.002177502 0.017933320 0.001450921 0.000631589 -0.007070221 -0.002354836 -0.002245635 -0.002486362 0.005572505 0.012965294 -0.002324375 -0.001209728 -0.001727844 -0.001629942 0.000380132 0.001642268 -0.007870361 -0.000298289 0.002623692 0.000965687 0.000116948 -0.002129610 -0.007060539 -0.000544116 0.004696042 -0.000130939 0.009859335 -0.002139180 0.004394881 0.002973030 0.004907119 0.004094395 -0.001086932 -0.005872753 -0.004028534 -0.004884813 0.003242659 -0.000667191 -0.004039332 0.003013063 0.002597414 -0.001694891 -0.002499014 -0.007427873 0.001146034 -0.003415494 0.000460787 -0.002294823 -0.002281117 0.002629981 0.002802883 -0.004313703 0.004587047 -0.003467791 -0.010941349 0.004942121 0.004455090 0.010390293 0.101710410 0.017394958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.40003513113 -1011.40006756381 -0.000032432681 -1011.40006667476 0.000000889051 -1011.40006771805 -0.000001043284 -1011.40006774007 -0.000000022026 -1011.40006774691 -0.000000006838 -1011.40006774715 -0.000000000241 -1011.40006774716 -0.000000000011 -1011.40006774720 -0.000000000033 -1011.40006775 9 1.006992167465e+03 -4.654322270822e+03 1.497089624633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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 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 -76.471527 -18.771648 -18.767622 -18.722648 -14.022143 -9.965441 -9.942312 -9.941402 -9.917020 -9.915965 -9.915580 -9.910111 -9.909330 -9.884526 -9.875919 -6.442492 -4.659533 -4.659157 -4.656722 -0.942757 -0.904388 -0.855201 -0.854160 -0.773031 -0.690699 -0.684605 -0.672596 -0.667953 -0.589222 -0.567326 -0.552281 -0.548802 -0.505093 -0.485513 -0.484233 -0.447776 -0.436243 -0.410968 -0.404244 -0.401412 -0.390887 -0.383292 -0.379452 -0.360241 -0.354214 -0.351116 -0.337120 -0.332089 -0.327222 -0.315522 -0.310535 -0.307831 -0.290908 -0.275632 -0.272356 -0.239035 -0.233673 -0.229180 -0.218566 -0.216962 -0.187138 -0.046505 -0.042252 -0.013872 0.039282 0.047015 0.053699 0.076221 0.094017 0.095571 0.100249 0.110699 0.111917 0.118163 0.128733 0.133039 0.138726 0.152131 0.153364 0.166977 0.173927 0.176357 0.178857 0.182274 0.187022 0.196441 0.201368 0.207868 0.214496 0.216937 0.226113 0.263777 0.268665 0.270418 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15.955037 15.956860 15.956847 15.606721 14.670200 14.673457 14.674035 2.480950 2.643740 2.277171 2.385088 1.581256 1.651308 1.613497 1.592144 1.617621 1.826183 1.408986 1.582368 1.527606 1.701111 1.336344 1.386584 1.567760 1.570919 1.118882 1.178504 1.452506 1.356874 1.390804 1.462767 1.529381 1.386341 1.177166 1.375575 1.594772 1.227192 1.239803 1.368257 1.382230 1.428724 1.766406 2.100480 2.137438 1.295156 2.006565 2.251722 2.246609 1.545611 1.714013 1.413743 3.210460 2.347652 1.357547 2.195247 1.761418 1.543696 1.362125 1.562378 1.574276 1.553762 1.186325 1.632956 1.529765 1.456414 1.310622 1.300111 1.195430 1.091820 1.220770 1.450587 1.302769 1.260459 1.183698 1.307784 1.272303 1.048178 1.182049 1.201838 1.324050 1.226553 1.329266 1.276548 1.356438 1.425252 1.318159 1.306315 1.337874 1.413079 1.654796 1.362593 2.034108 1.903522 1.751871 1.942746 1.760207 1.605618 1.451666 1.620047 2.441646 1.889751 2.639100 1.806567 2.338371 2.434834 2.333595 2.162692 1.833205 2.083773 1.920633 2.246918 2.317207 2.543638 2.828903 2.727297 2.795120 2.143484 2.378290 2.507176 2.581066 2.580206 2.386748 2.653375 2.782877 2.708333 2.692673 2.840243 3.036271 2.941723 2.982840 2.944669 2.880328 2.861644 2.871399 2.860444 2.982318 2.978428 2.868228 2.946140 3.048097 2.751841 2.750807 2.656861 2.610716 2.675972 2.607828 2.795319 2.779637 2.703592 2.733638 2.699305 2.814476 2.662613 2.822479 3.379333 3.155286 4.859072 4.936170 5.261947 11.468338 11.524166 11.480182 25.504231 57.409116 57.405265 57.406299 57.408354 57.406816 57.381794 57.387576 57.385383 57.397543 57.382430 80.071130 105.851607 105.848305 105.844196 431.509059 1.006992167465D+03 PT7182.700S 2018-03-13T16:26:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O 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 H 1.307255 -0.490779 -0.500993 -0.652401 -0.652113 -0.167853 -0.313342 -0.194350 -0.276296 -0.229947 -0.386438 -0.395087 0.447491 -0.646380 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0.33157 0.33731 0.34667 0.34922 0.35908 0.36823 0.37335 0.38187 0.39344 0.40026 0.40477 0.41368 0.42093 0.42260 0.43203 0.44706 0.45373 0.47920 0.49009 0.51096 0.56182 0.57474 0.58722 0.61038 0.62588 0.63949 0.65251 0.68307 0.70473 0.73854 0.76374 0.77530 0.78071 0.79239 0.80429 0.81774 0.85902 0.87857 0.88827 0.89298 0.90293 0.92131 0.93751 0.94780 0.95800 0.97165 0.98421 1.01184 1.02795 1.04271 1.06435 1.07947 1.08131 1.09424 1.11774 1.12227 1.13926 1.15547 1.16595 1.19641 1.21041 1.26086 1.29848 1.35215 1.39018 1.45736 1.51642 1.61497 1.74298 4.71113 4.78904 4.81674 6.31981 22.30880 22.49267 22.49745 22.53756 22.56907 22.62337 22.62890 22.63502 22.70331 22.77161 31.47879 41.45841 41.52254 41.56212 166.69418 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 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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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74227 1.22727 0.95464 1.02576 1.04631 0.25483 1.83235 1.82706 1.82976 0.16414 0.16646 0.16478 0.60242 0.52038 0.56644 0.35279 0.31591 0.13448 1.13246 0.85937 0.93764 0.96151 1.28194 0.98256 1.12551 0.50599 0.28696 0.43944 1.13245 0.85935 0.93993 0.95318 1.03222 1.21042 1.15224 0.30803 0.48129 0.44637 1.13270 0.85908 0.96106 1.01274 1.18152 1.17038 0.96506 0.48884 0.50017 0.36790 1.15903 0.83141 0.81152 0.75652 0.95466 1.21404 0.98723 0.19511 0.55300 0.22596 1.17427 0.81408 0.73005 0.62159 0.86449 0.85513 0.92193 -0.00642 0.26130 -0.01919 1.17442 0.81402 0.75588 0.54792 0.91759 0.73794 0.94493 -0.01793 0.21542 0.18153 1.17442 0.81402 0.75713 0.53994 0.92477 0.74221 0.93405 -0.00830 0.21118 0.12547 1.17444 0.81429 0.74799 0.60327 0.93689 0.77311 0.86082 0.14813 0.04850 0.11847 1.17446 0.81422 0.75044 0.59804 0.67297 0.96589 0.92590 0.04525 0.14926 0.13909 1.17431 0.81416 0.74480 0.53100 0.91691 0.81718 0.90123 0.13717 0.26861 0.08574 1.17432 0.81415 0.74494 0.53135 0.91151 0.81511 0.90759 0.11546 0.26559 0.11526 1.17447 0.81411 0.77253 0.31123 0.83005 0.76732 0.94973 -0.06572 0.17109 -0.22771 1.17424 0.81437 0.72839 0.67037 0.89965 0.89954 0.91367 0.18132 0.17639 0.19661 1.17423 0.81442 0.72778 0.67584 0.89953 0.91394 0.90482 0.16930 0.20396 0.17504 0.51044 0.21169 0.51332 0.22523 0.51614 0.27701 0.51061 0.24853 0.51552 0.26514 0.51236 0.26621 0.51428 0.26150 0.51448 0.26187 0.50734 0.28639 0.50915 0.26841 0.50898 0.26203 0.50748 0.29031 0.50608 0.23199 0.50874 0.26335 0.49471 0.19466 0.49463 0.19443 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 P O O O 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 H 1.271946 -0.513380 -0.515495 -0.639440 -0.688472 -0.217234 -0.271720 -0.214883 -0.225905 -0.235521 -0.391118 -0.395262 0.502892 -0.654559 -0.658870 0.277871 0.261451 0.206855 0.240869 0.219335 0.221429 0.224217 0.223655 0.206270 0.222440 0.228996 0.202213 0.261931 0.227910 0.310635 0.310944 0.00000 1.65353724e+00 -4.10574127e-01 -7.21734349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2029 -1.0436 -1.8345 4.7030 -62.1472 -96.6685 -96.7656 6.0015 3.3562 -2.4471 23.0466 -11.4747 -11.5718 6.0015 3.3562 -2.4471 158.7613 -32.0004 16.4637 -18.3887 31.1003 -14.1067 35.5052 -0.5915 20.0487 12.1745 -2927.1398 -1271.6250 -609.1494 -89.8114 -36.8313 -241.5540 27.2264 -12.8739 34.4111 -902.3028 -688.7580 -327.9048 -2.8837 -3.7447 -68.5440 0 -1011.4000677 5.787E-9 1.414E-5 17.1345632,-8.5311782,-8.603385,4.4619469,2.4952526,-1.8193515 C01 [X(C10H16N1O3P1)] 1.6535372 -0.4105741 -0.7217343 @ 0.000008198 0.000040136 -0.000087410 -0.000009090 -0.000019813 0.000007386 -0.000003175 -0.000042759 0.000037050 -0.000020592 0.000007040 0.000045299 -0.000001076 0.000005606 -0.000000017 0.000003705 -0.000005506 0.000014594 -0.000010268 0.000001945 -0.000007382 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AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000273213 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9455.inp" -scrdir="/scratch/" chk=000273213-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 000273213 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 31 16 16 16 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 1 30.9737634 15.9949146 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 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 1.0078250 1 0 0 0 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 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| 0.000168 0.000049 0.116035 0.031006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.8404098274 190 436 190 61 61 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757589 0.000000 1.729869 2.627259 0.000000 1.599779 2.789793 2.874613 0.000000 6.057089 6.851224 6.644931 6.862996 0.000000 1.827830 2.924602 2.751300 2.894188 4.229849 0.000000 2.793630 4.015955 3.922406 3.184818 3.728956 1.416161 0.000000 2.839790 3.443340 3.165801 4.194852 3.728982 1.416073 2.452535 0.000000 2.786656 1.488807 3.991175 3.137869 7.564867 3.873689 4.624641 4.559503 0.000000 2.779085 3.124392 1.490812 3.511450 8.127773 4.176940 5.315557 4.575428 4.311425 0.000000 4.112025 5.187342 5.057544 4.584838 2.448662 2.445051 1.404541 2.829935 5.781972 6.515118 0.000000 4.142543 4.756282 4.492870 5.337150 2.448351 2.443620 2.828144 1.403941 5.730025 5.923530 2.459324 0.000000 4.666102 5.510678 5.308364 5.514768 1.391048 2.838803 2.457545 2.458908 6.276212 6.791898 1.427547 1.428720 0.000000 4.029471 2.424732 4.833778 4.438374 8.832639 5.209891 6.094038 5.675660 1.527908 4.764885 7.215175 6.864760 7.572046 0.000000 3.421120 4.097770 2.506138 3.465428 8.934997 4.944226 5.807083 5.633067 5.001679 1.533406 7.082142 6.938187 7.594281 5.518278 0.000000 2.895499 4.219795 4.204419 2.691918 4.620926 2.174059 1.095782 3.440793 4.600887 5.450410 2.176027 3.923805 3.454032 6.119650 5.676115 0.000000 2.983572 3.211982 2.871333 4.529042 4.614389 2.178955 3.443484 1.094581 4.493628 4.103150 3.924475 2.169315 3.450886 5.370056 5.366296 4.342007 0.000000 3.222539 2.117288 4.610796 3.619425 7.015299 3.800902 4.370828 4.411379 1.107655 5.180867 5.354346 5.388140 5.816209 2.188199 5.932364 4.417443 4.495803 0.000000 2.818762 2.127748 4.149003 2.567698 7.923495 4.107451 4.636604 5.063999 1.106657 4.390529 5.895743 6.238362 6.612862 2.196208 4.737811 4.354646 5.137560 1.802218 0.000000 3.636928 3.914166 2.046057 4.533846 8.393621 4.746932 5.956512 4.863001 5.201265 1.103154 7.032134 6.129152 7.124149 5.529741 2.195388 6.224702 4.229315 6.024537 5.404810 0.000000 2.916515 2.618308 2.124640 3.663259 8.499297 4.456517 5.649830 4.833169 3.646064 1.106777 6.881913 6.225940 7.146274 3.827597 2.200261 5.776559 4.279285 4.600913 3.834187 1.798587 0.000000 4.963515 6.087014 5.991492 5.161968 2.690772 3.438154 2.170226 3.926391 6.530606 7.420946 1.096460 3.454696 2.189028 8.004507 7.847101 2.506883 5.020919 6.046675 6.527433 7.983288 7.807424 0.000000 5.009293 5.427545 5.132356 6.316689 2.688732 3.436960 3.924607 2.169598 6.449811 6.483078 3.454106 1.096470 2.189433 7.438671 7.616683 5.020250 2.497521 6.100481 7.070844 6.531692 6.761447 4.363253 0.000000 4.894138 3.398238 5.852512 5.065637 9.483818 6.015569 6.742216 6.553551 2.171731 5.778752 7.831282 7.669518 8.265152 1.106248 6.393613 6.669091 6.336384 2.526694 2.557475 6.584285 4.843621 8.531164 8.267288 0.000000 4.150983 2.695438 4.656654 4.473572 9.466277 5.595236 6.555981 6.097868 2.177622 4.256803 7.770043 7.386514 8.154020 1.103768 4.889780 6.529663 5.700396 3.104942 2.530504 5.003332 3.234131 8.583509 7.961234 1.793585 0.000000 4.406140 2.656966 5.029627 5.131967 8.702193 5.348426 6.353384 5.536721 2.177964 5.022462 7.351807 6.657156 7.502278 1.103612 6.015494 6.558779 5.091531 2.541117 3.110024 5.616921 4.068832 8.212216 7.084435 1.793043 1.790890 0.000000 4.409198 4.812092 3.456794 4.410657 10.000966 5.992206 6.893223 6.616695 5.606212 2.174216 8.176278 7.942367 8.659699 5.864740 1.106812 6.747419 6.247931 6.618303 5.341418 2.546495 2.546916 8.948139 8.567423 6.694598 5.066985 6.359919 0.000000 3.115272 3.846114 2.802565 2.705741 8.860946 4.768026 5.460015 5.687924 4.487964 2.185332 6.809340 6.992538 7.498186 5.123472 1.103684 5.150193 5.579264 5.409897 4.015363 3.110924 2.551404 7.488812 7.783697 5.883470 4.553157 5.788924 1.797177 0.000000 3.804552 4.819583 2.750481 3.811958 8.771786 5.050178 5.789831 5.720523 5.817969 2.182097 6.974717 6.915254 7.488798 6.484896 1.103613 5.662585 5.544777 6.659872 5.532172 2.535597 3.113451 7.687012 7.592184 7.373180 5.930364 6.954170 1.793256 1.788337 0.000000 6.642735 7.308141 7.069093 7.599835 1.015904 4.830340 4.554798 4.058212 8.092907 8.524097 3.373508 2.662796 2.102200 9.264060 9.442012 5.515447 4.772529 7.544123 8.554876 8.680620 8.881232 3.703925 2.469401 9.948844 9.900122 9.020866 10.477978 9.460620 9.283504 0.000000 6.630054 7.514035 7.335111 7.244148 1.015949 4.831563 4.059611 4.555686 8.120050 8.825401 2.663868 3.373532 2.102014 9.451947 9.518088 4.782215 5.510454 7.528080 8.381853 9.153562 9.218729 2.472477 3.701999 10.038831 10.107064 9.396425 10.605375 9.366098 9.315486 1.743285 0.000000 C10H16NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:31P4OOO1NC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s2;s3;s7;s8;s5s11s12;s9;s10;s7;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8305204 0.2881941 0.2562259 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= 39702 LenC2= 7211 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.46D-04 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= 183 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1010.90327326557 -1010.69651611932 0.206757146249 -1010.99881042710 -0.302294307782 -1010.34531827300 0.653492154101 -1011.38316775150 -1.037849478503 -1011.39799782464 -0.014830073135 -1011.39994574355 -0.001947918915 -1011.40007975337 -0.000134009820 -1011.40012507371 -0.000045320338 -1011.40012933218 -0.000004258469 -1011.40002516476 0.000104167417 -1011.40002511693 0.000000047837 -1011.40002552905 -0.000000412124 -1011.40002578775 -0.000000258699 -1011.40002586541 -0.000000077659 -1011.40002586592 -0.000000000516 -1011.40002586614 -0.000000000218 -1011.40002586617 -0.000000000027 -1011.40002586616 0.000000000008 -1011.40002587 19 1.006992387921e+03 -4.654322803294e+03 1.497089979679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 8.20D-15 1.04D-09 XBig12= 3.99D+02 1.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 9.33D+01 1.92D+00. 93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 4.84D-01 1.25D-01. 93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 1.29D-04 1.67D-03. 58 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 8.79D-09 1.21D-05. 7 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 5.53D-13 1.16D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 3.55D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.945 -3.113 112.493 1.378 1.792 135.146 358.032 -6.652 165.442 11.934 5.201 292.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1605.900S 2018-03-13T16:33:08.000+01:00 -76.47152 -18.77164 -18.76760 -18.72264 -14.02214 -9.96544 -9.94230 -9.94140 -9.91702 -9.91597 -9.91557 -9.91011 -9.90933 -9.88453 -9.87591 -6.44249 -4.65953 -4.65915 -4.65672 -0.94275 -0.90438 -0.85520 -0.85416 -0.77303 -0.69070 -0.68461 -0.67259 -0.66795 -0.58922 -0.56733 -0.55228 -0.54880 -0.50509 -0.48551 -0.48423 -0.44778 -0.43623 -0.41097 -0.40424 -0.40141 -0.39089 -0.38329 -0.37945 -0.36023 -0.35421 -0.35112 -0.33712 -0.33209 -0.32721 -0.31552 -0.31054 -0.30783 -0.29090 -0.27562 -0.27235 -0.23902 -0.23368 -0.22917 -0.21856 -0.21695 -0.18714 -0.04650 -0.04225 -0.01387 0.03931 0.04702 0.05374 0.07620 0.09403 0.09557 0.10027 0.11071 0.11193 0.11817 0.12873 0.13304 0.13873 0.15213 0.15336 0.16696 0.17393 0.17635 0.17886 0.18227 0.18703 0.19645 0.20137 0.20787 0.21449 0.21694 0.22619 0.26378 0.26867 0.27044 0.28045 0.28235 0.28733 0.29057 0.30022 0.30375 0.30858 0.32590 0.33157 0.33733 0.34669 0.34924 0.35909 0.36826 0.37336 0.38191 0.39346 0.40028 0.40481 0.41369 0.42097 0.42263 0.43203 0.44708 0.45372 0.47922 0.49005 0.51094 0.56196 0.57460 0.58725 0.61039 0.62587 0.63948 0.65249 0.68311 0.70474 0.73854 0.76373 0.77525 0.78072 0.79240 0.80429 0.81776 0.85902 0.87857 0.88828 0.89297 0.90293 0.92130 0.93751 0.94784 0.95799 0.97165 0.98420 1.01183 1.02792 1.04269 1.06438 1.07947 1.08132 1.09424 1.11774 1.12228 1.13924 1.15548 1.16596 1.19637 1.21041 1.26084 1.29847 1.35214 1.39021 1.45735 1.51643 1.61497 1.74300 4.71115 4.78905 4.81675 6.31982 22.30880 22.49268 22.49745 22.53756 22.56907 22.62337 22.62890 22.63502 22.70330 22.77160 31.47880 41.45843 41.52255 41.56214 166.69419 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 P O O O 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 H 1.272280 -0.513441 -0.515569 -0.639484 -0.688496 -0.217425 -0.271661 -0.214960 -0.225884 -0.235353 -0.391180 -0.395218 0.502926 -0.654550 -0.659026 0.277829 0.261467 0.206842 0.240891 0.219301 0.221427 0.224217 0.223667 0.206271 0.222426 0.228992 0.202225 0.261972 0.227940 0.310633 0.310940 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 P O O O N C C C C C C C C C C 1.272280 -0.513441 -0.515569 -0.639484 -0.066923 -0.217425 0.006168 0.046508 0.221849 0.205374 -0.166963 -0.171552 0.502926 0.003139 0.033111 0.00000 -1.55803259e+00 5.75333903e-01 -8.16594177e-01 2.17945038e+02 -3.11281520e+00 1.12492571e+02 1.37835442e+00 1.79184588e+00 1.35145581e+02 -11.3076 0.0011 0.0016 0.0019 4.7126 11.6057 13.3433 26.6209 43.2682 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 9.3926 26.5922 43.1043 55.6234 72.2891 80.3916 121.0391 137.4449 154.4392 196.4805 222.3418 238.2830 245.8047 278.1221 291.2585 314.4697 362.6465 393.0370 404.3546 405.5464 406.6118 411.0342 435.4488 489.6985 523.4937 597.6858 630.1164 655.2812 677.4862 733.6248 808.7631 812.1319 816.9885 820.0541 834.8383 865.0971 877.1499 946.4840 970.4538 995.1154 1011.1338 1017.0592 1023.4928 1027.1037 1096.2682 1100.3022 1109.4421 1132.4449 1139.1999 1147.3225 1192.7457 1258.8323 1262.4437 1306.6674 1321.9897 1344.1777 1357.1363 1385.2512 1389.4782 1395.3837 1436.9951 1457.9486 1461.1722 1473.6377 1478.4305 1489.5195 1492.2776 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