Gaussian 09 GINC-KIMIK2069 CBGUSER 000179711 EM64L-G09RevD.01 7-Oct-2017 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 274.1641999999998 0 1 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28802.inp" -scrdir="/scratch/" chk=000179711.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 000179711 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 16 16 16 16 16 14 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 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 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 0 0 0 2 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 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 R34 R35 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 14 15 16 16 18 18 19 19 20 21 21 21 11 21 15 33 13 17 34 17 7 13 23 8 9 12 17 11 22 13 15 16 14 14 24 25 18 19 26 20 27 20 28 29 30 31 32 1.3657 1.451 1.3685 0.9918 1.2155 1.3832 0.9949 1.2216 1.4111 1.4221 1.0511 1.4352 1.4019 1.4135 1.4521 1.4001 1.0993 1.4903 1.4075 1.4081 1.4126 1.3833 1.0974 1.0832 1.4056 1.3936 1.096 1.3933 1.0856 1.4023 1.0885 1.0916 1.0936 1.0936 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 15 17 7 7 13 6 6 8 7 7 12 7 7 11 13 13 15 1 1 9 8 8 14 3 3 6 11 11 12 2 2 10 10 10 19 4 4 5 15 15 20 16 16 20 18 18 19 1 1 1 30 30 31 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 33 34 13 23 23 8 9 9 12 17 17 11 22 22 15 16 16 9 14 14 14 24 24 6 10 10 12 25 25 10 18 18 19 26 26 5 8 8 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 118.416 113.1033 111.5852 126.1265 116.4317 117.3846 119.0149 121.7895 119.1949 118.9965 122.0774 118.925 119.7068 121.2079 119.0853 125.2931 117.0706 117.6103 112.9158 124.9915 122.0927 122.0958 118.2129 119.6913 122.3504 122.2713 115.3096 117.9129 121.548 120.5391 116.1531 121.6547 122.1874 120.9504 118.6033 120.446 117.2387 112.7393 130.022 118.5739 120.6525 120.7732 120.1431 119.9367 119.9199 120.5179 119.7029 119.779 110.2888 110.2957 101.543 112.1772 111.0267 111.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 11 11 11 33 33 34 34 13 13 23 23 7 7 23 23 6 6 9 9 6 6 8 8 7 7 17 17 7 7 12 12 7 7 22 22 15 15 16 16 13 13 16 16 13 13 15 15 1 1 9 9 8 8 24 24 2 2 10 10 10 10 26 26 15 15 27 27 16 16 28 28 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 21 21 21 15 15 17 17 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 14 30 31 32 10 18 5 8 8 9 8 9 3 10 3 10 12 17 12 17 11 22 11 22 14 24 14 24 4 5 4 5 1 14 1 14 3 6 3 6 2 18 2 18 19 26 19 26 12 25 12 25 11 25 11 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 179.8954 -0.06 62.2764 -62.1815 -179.9527 -173.0554 7.7252 0.3215 -179.6512 -177.4846 2.2077 5.3509 -174.9568 1.3162 178.3646 178.4566 -4.495 179.9638 0.3513 0.2634 -179.3491 -179.8909 0.1108 -0.1992 179.8025 -0.1352 179.9171 179.4897 -0.4581 179.2984 -0.6699 -0.3144 179.7174 -179.9535 0.0034 0.0448 -179.9983 -147.7375 35.2115 30.3592 -146.6918 0.3281 179.5429 -177.7593 1.4555 -179.7205 0.0941 -1.4736 178.341 -179.9216 0.0346 0.1269 -179.9169 -0.0578 179.9856 179.8892 -0.0674 178.5731 -1.1964 -0.5989 179.6315 0.6613 -179.5644 -179.1499 0.6245 -0.2751 179.9125 179.4942 -0.3182 0.243 -179.9448 -179.5314 0.2808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9893 LenP2D= 31676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.75D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00551 0.01018 0.01306 0.01434 0.01583 0.01639 0.01660 0.01728 0.01809 0.01909 0.01991 0.02006 0.02023 0.02051 0.02075 0.02082 0.02088 0.02095 0.02104 0.02109 0.02126 0.02136 0.02146 0.02152 0.02204 0.03298 0.04594 0.06170 0.09960 0.10614 0.14637 0.15644 0.15711 0.15999 0.16000 0.16000 0.16002 0.16005 0.16009 0.16049 0.16051 0.16118 0.16662 0.21308 0.22001 0.22439 0.22808 0.23342 0.23512 0.24092 0.24589 0.24864 0.24960 0.25003 0.25534 0.25678 0.29088 0.30986 0.32864 0.33828 0.33888 0.34028 0.34144 0.34390 0.34399 0.34641 0.35001 0.35257 0.35669 0.36331 0.37600 0.38764 0.39761 0.40989 0.41183 0.41217 0.41945 0.42210 0.43879 0.44396 0.45052 0.45313 0.45669 0.45994 0.47104 0.47873 0.48350 0.48737 0.50089 0.50856 0.53324 0.61365 0.81393 0.94527 1.10864 RFO step: Lambda=-9.00488649D-08. 1 2 3 0.00220258 0.00000237 0.00000000 0.00000126 0.00000004 0.00000004 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 R34 R35 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 D71 D72 D73 2.63799 2.77247 2.64258 1.86331 2.40697 2.66330 1.87859 2.39263 2.67298 2.65084 1.96772 2.74351 2.67769 2.68525 2.77350 2.66808 2.05934 2.85977 2.69030 2.68478 2.68447 2.64668 2.06495 2.06508 2.67269 2.65986 2.06847 2.66385 2.07391 2.67486 2.06812 2.07002 2.09154 2.09155 2.07767 2.05956 1.99677 1.87938 2.20674 2.03269 2.04373 2.09242 2.12695 2.06381 2.07685 2.13820 2.06811 2.11074 2.08826 2.08418 2.21127 2.02483 2.04708 1.99881 2.16633 2.11805 2.13880 2.05217 2.09222 2.15068 2.07315 2.05918 2.05812 2.12967 2.09539 2.03901 2.12350 2.12056 2.12728 2.03510 2.12080 2.08321 1.98245 2.21753 2.09037 2.09148 2.10132 2.08810 2.09591 2.09917 2.09291 2.08787 2.10240 1.94139 1.94189 1.83150 1.91629 1.91559 1.91551 -3.14081 0.00114 1.07146 -1.07103 -3.14146 -2.99910 0.15879 -0.00123 3.14154 -3.09247 0.05122 0.05655 -3.08295 -0.00052 3.12034 3.13360 -0.02872 -3.13490 0.01419 0.00467 -3.12941 3.13495 -0.00980 -0.00459 3.13385 -0.00156 3.14152 3.13284 -0.00727 3.12766 -0.01265 -0.00646 3.13641 -3.13993 0.00132 0.00481 -3.13713 -3.04682 0.11456 0.09936 -3.02245 0.03076 -3.12710 -3.11547 0.00986 3.12723 -0.01294 -0.01023 3.13279 -3.14007 -0.00020 0.00190 -3.14142 -0.00174 3.14154 3.13834 -0.00157 3.12292 -0.01349 -0.00162 -3.13803 0.00231 -3.13723 -3.14077 0.00287 -0.00668 3.14007 3.12971 -0.00673 0.00635 -3.14044 -3.13729 -0.00090 -0.00002 -0.00001 0.00001 -0.00002 0.00007 -0.00013 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00009 -0.00004 0.00000 -0.00014 -0.00007 -0.00008 0.00014 0.00011 -0.00001 0.00005 0.00000 0.00008 0.00008 0.00003 -0.00004 -0.00014 0.00009 0.00008 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00007 -0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00028 0.00019 -0.00010 0.00003 0.00008 -0.00011 0.00006 0.00005 -0.00007 0.00013 -0.00006 -0.00002 0.00003 -0.00001 0.00005 0.00005 -0.00009 0.00003 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00007 0.00002 0.00006 -0.00001 -0.00003 0.00005 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-0.00373 -0.00033 -0.00032 0.00002 -0.00029 -0.00019 -0.00051 -0.00052 -0.00028 -0.00031 -0.00007 -0.00055 -0.00096 -0.00024 -0.00066 0.00054 0.00040 0.00023 0.00009 0.00012 0.00003 0.00052 0.00043 -0.00063 -0.00063 -0.00105 -0.00104 -0.00002 -0.00008 0.00011 0.00006 -0.00202 -0.00225 -0.00211 -0.00234 -0.00060 -0.00025 -0.00051 -0.00016 0.00025 0.00021 0.00017 0.00013 -0.00011 -0.00010 -0.00005 -0.00003 0.00003 0.00001 0.00012 0.00011 0.00038 0.00027 0.00001 -0.00009 -0.00004 -0.00012 0.00000 -0.00008 0.00013 0.00001 0.00023 0.00011 -0.00011 0.00001 -0.00003 0.00008 2.63796 2.77243 2.64255 1.86328 2.40711 2.66291 1.87853 2.39266 2.67318 2.65089 1.96772 2.74356 2.67767 2.68531 2.77358 2.66810 2.05930 2.85955 2.69033 2.68485 2.68448 2.64667 2.06495 2.06508 2.67270 2.65985 2.06847 2.66392 2.07387 2.67484 2.06813 2.07003 2.09154 2.09156 2.07768 2.05960 1.99688 1.87966 2.20656 2.03263 2.04397 2.09239 2.12693 2.06386 2.07678 2.13843 2.06795 2.11073 2.08823 2.08422 2.21133 2.02488 2.04697 1.99883 2.16629 2.11806 2.13883 2.05213 2.09222 2.15061 2.07299 2.05940 2.05811 2.12963 2.09545 2.03880 2.12356 2.12071 2.12729 2.03505 2.12084 2.08341 1.98247 2.21730 2.09027 2.09157 2.10134 2.08816 2.09590 2.09912 2.09291 2.08794 2.10232 1.94141 1.94192 1.83149 1.91634 1.91554 1.91547 -3.14098 0.00103 1.07167 -1.07092 -3.14130 -3.00248 0.15506 -0.00156 3.14122 -3.09244 0.05092 0.05636 -3.08346 -0.00105 3.12006 3.13329 -0.02879 -3.13545 0.01323 0.00443 -3.13007 3.13548 -0.00940 -0.00436 3.13394 -0.00143 3.14155 3.13336 -0.00685 3.12703 -0.01327 -0.00751 3.13538 -3.13995 0.00124 0.00493 -3.13707 -3.04884 0.11231 0.09725 -3.02479 0.03016 -3.12735 -3.11597 0.00970 3.12748 -0.01272 -0.01006 3.13292 -3.14018 -0.00030 0.00185 -3.14145 -0.00171 3.14155 3.13846 -0.00146 3.12330 -0.01322 -0.00160 -3.13813 0.00228 -3.13735 -3.14077 0.00279 -0.00655 3.14008 3.12994 -0.00661 0.00624 -3.14043 -3.13733 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000018 0.009888 0.002202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459431e-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 R34 R35 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 14 15 16 16 18 18 19 19 20 21 21 21 11 21 15 33 13 17 34 17 7 13 23 8 9 12 17 11 22 13 15 16 14 14 24 25 18 19 26 20 27 20 28 29 30 31 32 1.396 1.4671 1.3984 0.986 1.2737 1.4094 0.9941 1.2661 1.4145 1.4028 1.0413 1.4518 1.417 1.421 1.4677 1.4119 1.0898 1.5133 1.4236 1.4207 1.4206 1.4006 1.0927 1.0928 1.4143 1.4075 1.0946 1.4096 1.0975 1.4155 1.0944 1.0954 1.1068 1.1068 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 15 17 7 7 13 6 6 8 7 7 12 7 7 11 13 13 15 1 1 9 8 8 14 3 3 6 11 11 12 2 2 10 10 10 19 4 4 5 15 15 20 16 16 20 18 18 19 1 1 1 30 30 31 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 33 34 13 23 23 8 9 9 12 17 17 11 22 22 15 16 16 9 14 14 14 24 24 6 10 10 12 25 25 10 18 18 19 26 26 5 8 8 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 118.0038 114.4067 107.6808 126.4369 116.4644 117.0973 119.8866 121.8654 118.2479 118.9946 122.5099 118.4941 120.9363 119.6484 119.415 126.6964 116.0141 117.2891 114.5234 124.1215 121.3552 122.544 117.5808 119.8752 123.2247 118.7828 117.9821 117.9214 122.0213 120.0572 116.8266 121.6676 121.4991 121.8844 116.6024 121.5131 119.3592 113.5858 127.055 119.7695 119.8329 120.3969 119.6395 120.0868 120.2736 119.9148 119.6259 120.4586 111.2332 111.2622 104.9374 109.7954 109.7554 109.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 11 11 11 33 33 34 34 13 13 23 23 7 7 23 23 6 6 9 9 6 6 8 8 7 7 17 17 7 7 12 12 7 7 22 22 15 15 16 16 13 13 16 16 13 13 15 15 1 1 9 9 8 8 24 24 2 2 10 10 10 10 26 26 15 15 27 27 16 16 28 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 21 21 21 15 15 17 17 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 14 30 31 32 10 18 5 8 8 9 8 9 3 10 3 10 12 17 12 17 11 22 11 22 14 24 14 24 4 5 4 5 1 14 1 14 3 6 3 6 2 18 2 18 19 26 19 26 12 25 12 25 11 25 11 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 -179.955 0.0653 61.3903 -61.3652 -179.9922 -171.8359 9.0978 -0.0706 179.9968 -177.1852 2.9345 3.2403 -176.6399 -0.03 178.7822 179.5421 -1.6457 -179.6168 0.8132 0.2678 -179.3022 179.6192 -0.5615 -0.2629 179.5564 -0.0891 179.9959 179.4983 -0.4167 179.2017 -0.7247 -0.3704 179.7033 -179.9046 0.0757 0.2757 -179.744 -174.5699 6.5638 5.6926 -173.1737 1.7624 -179.1696 -178.503 0.565 179.1772 -0.7412 -0.586 179.4957 -179.9128 -0.0116 0.1089 -179.99 -0.0997 179.9972 179.8134 -0.0898 178.9303 -0.7732 -0.0925 -179.796 0.1325 -179.75 -179.9532 0.1643 -0.3827 179.9127 179.319 -0.3856 0.3641 -179.9338 -179.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240936 0.000000 4.521156 3.992979 0.000000 6.272075 5.284849 6.459237 0.000000 6.463845 3.215591 5.074740 2.225333 0.000000 4.762376 2.710545 2.312981 4.261748 2.769472 0.000000 3.609325 3.917669 2.906791 3.710166 3.012937 1.411098 0.000000 4.156624 4.450550 4.328291 2.361009 2.425281 2.452702 1.435234 0.000000 2.305319 4.996207 2.766458 4.803762 4.404931 2.457771 1.401869 2.447035 0.000000 6.603424 2.356214 2.373380 6.394956 4.411851 2.460829 3.813546 4.893703 4.463830 0.000000 1.365668 6.219228 4.103422 4.922252 5.137939 3.727631 2.423013 2.796048 1.400134 5.857457 0.000000 3.683121 5.812410 5.272173 2.670636 3.640588 3.737579 2.454502 1.413463 2.804260 6.197445 2.395489 0.000000 5.114815 2.871775 1.215508 5.680317 4.046890 1.422135 2.525853 3.801643 2.988699 1.490320 4.387465 4.977485 0.000000 2.464347 6.590158 5.213588 4.051658 4.854820 4.256119 2.845419 2.447270 2.461175 6.625921 1.412592 1.383288 5.240398 0.000000 7.542645 1.368457 3.618049 6.257790 4.108095 3.006002 4.395754 5.192568 5.307911 1.407518 6.651100 6.574720 2.574109 7.220810 0.000000 7.307956 3.636168 2.851942 7.636755 5.663245 3.663589 4.918918 6.079584 5.352220 1.408086 6.736837 7.328686 2.472603 7.635738 2.408498 0.000000 5.608632 4.076375 5.129152 1.383191 1.221555 2.890814 2.526234 1.452050 3.791538 5.025980 4.247406 2.468135 4.305017 3.754182 4.970281 6.275831 0.000000 8.913721 2.422273 4.799616 7.359416 5.147744 4.379919 5.778694 6.516847 6.691118 2.462659 8.043862 7.916005 3.859151 8.607240 1.405627 2.809638 6.144273 0.000000 8.698529 4.145115 4.227295 8.558605 6.452866 4.840295 6.172188 7.233509 6.709592 2.437902 8.099333 8.542371 3.770779 8.945488 2.777809 1.393629 7.235054 2.427331 0.000000 9.413966 3.672737 5.028669 8.432967 6.230003 5.125639 6.530494 7.417864 7.282097 2.822011 8.671586 8.796918 4.310169 9.372512 2.406338 2.423076 7.174992 1.393290 1.402279 0.000000 1.450978 8.558257 5.971054 6.919181 7.491928 6.094996 4.838214 5.085189 3.653789 8.036912 2.419981 4.248813 6.546783 2.868668 8.939135 8.751319 6.503192 10.321441 10.142575 10.852142 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13229 0.85937 0.94557 0.88831 1.03668 1.12864 1.28587 0.18689 0.31719 0.45972 1.13223 0.85950 0.94267 0.89412 1.19442 1.16278 1.12392 0.42334 0.37184 0.34304 1.13241 0.85927 0.96817 0.84379 1.29926 1.09153 1.03183 0.39908 0.23813 0.35940 1.13228 0.85947 0.94639 0.88168 1.20767 1.00414 1.25883 0.42678 0.23283 0.50495 1.13241 0.85928 0.96406 0.85081 1.08216 1.27221 1.06834 0.21390 0.44592 0.39747 1.15916 0.83106 0.82044 0.78884 0.96008 1.02593 1.12268 0.12785 0.23890 0.43493 1.17439 0.81389 0.76597 0.32945 0.83379 0.94329 0.79523 -0.08221 -0.11462 0.17227 1.17417 0.81395 0.74210 0.45044 0.91819 0.87844 0.87163 -0.07460 -0.02210 0.24220 1.17424 0.81399 0.74394 0.58569 0.90943 0.94445 0.81157 0.07468 0.19423 0.23278 1.17424 0.81383 0.74836 0.46031 0.90277 0.86526 0.88031 -0.04416 0.08136 0.01758 1.17445 0.81386 0.78238 0.29980 0.94341 0.81099 0.78872 -0.13398 -0.01932 0.18173 1.17438 0.81393 0.75359 0.57927 0.92307 0.94655 0.74478 0.02843 0.11345 0.20922 1.17446 0.81393 0.79040 0.23956 0.91424 0.84248 0.76297 0.06705 0.07703 0.16302 1.17424 0.81410 0.74278 0.52168 0.94174 0.90099 0.82824 0.16319 0.03416 0.26832 1.17440 0.81382 0.77550 0.31771 0.90786 0.83514 0.80997 -0.00620 0.10057 0.05720 1.17439 0.81397 0.75625 0.54883 0.92762 0.82557 0.85968 0.04162 0.19306 0.19137 1.17453 0.81379 0.80509 0.18139 0.85137 0.87955 0.75641 0.11526 0.11669 0.16563 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AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.491234 0.000000 4.567988 4.222198 0.000000 6.367936 5.066362 6.572556 0.000000 6.545941 2.771117 5.123360 2.310652 0.000000 4.835506 2.671987 2.355431 4.342691 2.775236 0.000000 3.684343 3.923763 2.941667 3.773075 3.018499 1.414482 0.000000 4.223091 4.366306 4.383294 2.407413 2.448803 2.480927 1.451803 0.000000 2.361839 5.133182 2.788935 4.864144 4.425279 2.474832 1.416972 2.462276 0.000000 6.683706 2.403986 2.401810 6.528735 4.463682 2.499991 3.852481 4.964045 4.502946 0.000000 1.395964 6.369029 4.127058 4.992637 5.187536 3.764144 2.461342 2.830743 1.411889 5.911083 0.000000 3.728771 5.783236 5.316063 2.709838 3.682907 3.767418 2.475248 1.420973 2.811233 6.265913 2.417199 0.000000 5.177256 2.959497 1.273713 5.741900 4.031624 1.402762 2.515047 3.810873 2.997221 1.513327 4.408188 4.987959 0.000000 2.488269 6.665282 5.248590 4.106898 4.909081 4.293868 2.879511 2.474255 2.469553 6.691495 1.420560 1.400562 5.259397 0.000000 7.700048 1.398395 3.735102 6.295524 4.031665 3.026860 4.434867 5.226992 5.394732 1.423645 6.754165 6.626957 2.625224 7.306459 0.000000 7.320001 3.691141 2.756953 7.916750 5.874551 3.757057 4.997073 6.231961 5.368692 1.420724 6.767762 7.462125 2.488891 7.721493 2.428965 0.000000 5.690472 3.844823 5.218613 1.409359 1.266126 2.945485 2.559714 1.467671 3.828155 5.132497 4.297151 2.482558 4.340577 3.790332 4.987782 6.515223 0.000000 9.056362 2.456107 4.874907 7.492870 5.186577 4.437698 5.847246 6.608317 6.778036 2.476111 8.150913 8.017378 3.906268 8.719176 1.414326 2.814580 6.251719 0.000000 8.727529 4.215529 4.163293 8.903396 6.725958 4.963745 6.282358 7.429280 6.751839 2.472275 8.156651 8.719852 3.811261 9.066599 2.817806 1.407535 7.530881 2.445581 0.000000 9.510546 3.733522 5.044713 8.715356 6.433415 5.237063 6.639665 7.589562 7.360576 2.858084 8.768547 8.962862 4.366966 9.509352 2.442790 2.440350 7.416056 1.409648 1.415476 0.000000 1.467127 8.803076 6.034641 6.990903 7.570044 6.171654 4.912769 5.141914 3.713381 8.129667 2.454471 4.282613 6.618685 2.884157 9.102409 8.786330 6.568827 10.475117 10.193846 10.965917 0.000000 2.546804 5.301398 2.042371 5.860393 5.132850 2.714741 2.173268 3.455618 1.089757 4.167447 2.166178 3.900781 2.683709 3.448466 5.279373 4.781822 4.724154 6.588385 6.188769 6.972463 4.011929 0.000000 5.734307 1.847309 3.255814 3.913067 1.957458 1.041272 2.097080 2.623058 3.384631 2.619506 4.557016 4.034567 2.093481 4.839641 2.610971 4.019614 2.520194 3.985705 5.025430 5.010081 7.005034 3.741925 0.000000 4.639140 6.341556 6.356247 2.270500 3.912452 4.633673 3.454070 2.156625 3.903751 7.120581 3.415302 1.092724 5.932173 2.163393 7.326480 8.377211 2.646675 8.680145 9.584460 9.717633 4.955508 4.993384 4.717074 0.000000 2.792475 7.729237 6.254653 4.701773 5.835379 5.386525 3.972243 3.457172 3.467669 7.778127 2.204185 2.165397 6.334673 1.092793 8.396926 8.784399 4.647932 9.809465 10.139671 10.600565 2.593580 4.360247 5.912356 2.492205 0.000000 6.808832 4.547510 2.330313 8.305069 6.433344 3.995450 5.031440 6.387810 5.107540 2.146934 6.450702 7.489983 2.602735 7.549409 3.406909 1.094588 6.899569 3.908755 2.188578 3.443994 8.264208 4.342949 4.503202 8.477328 8.569478 0.000000 9.862699 2.704971 5.857728 7.599865 5.304342 5.107912 6.479527 7.052192 7.537288 3.464586 8.868671 8.472615 4.799785 9.304307 2.179238 3.911992 6.477286 1.097466 3.443467 2.181079 11.249667 7.458204 4.472564 9.027769 10.382162 5.006052 0.000000 9.321960 5.309775 4.782855 9.945309 7.794753 5.907004 7.168271 8.381354 7.496471 3.458675 8.879403 9.629167 4.662032 9.878670 3.912189 2.173318 8.562998 3.438870 1.094400 2.182470 10.781917 6.823300 6.055722 10.531099 10.933381 2.528343 4.350946 0.000000 10.599124 4.622352 6.110626 9.643540 7.341276 6.313451 7.720646 8.633155 8.455892 3.953473 9.863733 10.018519 5.462045 10.594174 3.433989 3.436642 8.382192 2.171097 2.185280 1.095405 12.056291 8.058253 6.032893 10.745963 11.686046 4.358765 2.506463 2.522474 0.000000 2.133923 9.066603 6.509202 6.852687 7.620906 6.458268 5.152422 5.199770 4.087879 8.510450 2.780886 4.214499 7.007798 2.873425 9.427891 9.216370 6.562068 10.806799 10.615548 11.343489 1.106795 4.511975 7.231699 4.756101 2.390552 8.733685 11.547905 11.229009 12.432562 0.000000 2.134287 8.997320 6.538843 6.861685 7.624219 6.456412 5.152416 5.200615 4.088696 8.522368 2.781155 4.214826 7.019610 2.872586 9.406280 9.267501 6.566445 10.795737 10.668310 11.367318 1.106802 4.514947 7.216117 4.757088 2.388575 8.812247 11.516082 11.305123 12.459677 1.811002 0.000000 2.047642 9.535789 6.392995 8.054517 8.508946 6.880486 5.720134 6.114420 4.408670 8.631421 3.324895 5.345091 7.143603 3.954788 9.708199 9.138171 7.563752 11.044108 10.537139 11.417349 1.099457 4.464390 7.780729 6.050090 3.687649 8.503740 11.879271 11.031474 12.494894 1.804555 1.804510 0.000000 8.367502 0.986024 5.200203 5.227968 2.962806 3.573590 4.734138 4.963367 6.013138 3.266921 7.191404 6.359688 3.937112 7.361117 2.016746 4.438991 4.178622 2.571917 4.728186 3.969693 9.640430 6.248446 2.645433 6.788329 8.397559 5.376033 2.399731 5.809653 4.689989 9.860021 9.799079 10.413636 0.000000 7.325344 5.030331 7.148124 0.994109 2.337279 4.831269 4.502295 3.246151 5.701792 6.785734 5.940409 3.698809 6.197141 5.097811 6.344920 8.193251 1.955911 7.421355 9.059148 8.716529 7.981211 6.649210 4.212292 3.236129 5.690015 8.693893 7.385316 10.127394 9.576221 7.838819 7.848524 9.041088 5.001162 0.000000 0.5096765 0.1762664 0.1313613 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9832 LenP2D= 31435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.64640775270 -1008.59618560062 0.050222152081 -1008.89570175643 -0.299516155812 -1008.95921078536 -0.063509028931 -1009.03020941776 -0.070998632398 -1009.03322227085 -0.003012853087 -1009.03373286470 -0.000510593855 -1009.03382943167 -0.000096566967 -1009.03385103802 -0.000021606354 -1009.03378446426 0.000066573764 -1009.03378419016 0.000000274094 -1009.03378480886 -0.000000618691 -1009.03378485836 -0.000000049499 -1009.03378489164 -0.000000033282 -1009.03378489412 -0.000000002480 -1009.03378489413 -0.000000000013 -1009.03378489419 -0.000000000061 -1009.03378489 17 1.005328342160e+03 -5.550315131977e+03 1.940876971094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61947668e-01 -1.08087638e+00 -5.17223481e-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 33 34 8 8 8 8 8 7 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 -0.001404659 0.013050859 0.003458886 -0.012022071 -0.017546392 -0.023051742 -0.018705772 0.068953390 0.024600999 -0.024939388 -0.017060450 -0.004953470 0.073002966 -0.001592672 0.001222726 0.010267453 -0.005304118 -0.001157612 0.015871072 -0.002152477 0.000493184 -0.003338509 0.002090951 0.000235002 0.005316468 0.008628802 0.002295864 0.004072450 0.003095048 0.005113744 0.006282504 -0.004599272 -0.001152400 -0.001178943 -0.014288151 -0.004032781 0.003878450 -0.070211532 -0.025606343 -0.005569220 0.007720931 0.001919073 0.005690164 0.000660055 0.005136377 -0.006317844 0.007029426 0.005552606 -0.045470897 0.000360809 -0.001145689 -0.003127366 0.000825816 -0.000258384 0.007681703 0.004876091 0.007033157 0.013055916 -0.001003581 0.002789521 0.005864783 0.012204697 0.003500087 -0.003422010 -0.006901545 -0.001822977 -0.007591925 0.010951721 0.002261517 0.002684933 0.002322337 0.000778590 -0.006718765 -0.000415766 -0.000286414 -0.000959536 -0.000626527 -0.001384832 0.002709363 -0.004632564 -0.005498835 0.002384772 0.001732155 0.002927044 0.002740796 -0.000562266 -0.000039552 -0.006788594 -0.004126388 0.003809081 -0.006435788 -0.001549356 -0.005756533 -0.008150770 -0.000136217 -0.000285066 -0.002014618 0.002730922 0.001848399 0.002652881 0.005475262 0.001456775 0.073002966 0.015057827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1009.05066961702 -1009.05075950547 -0.000089888445 -1009.05075887282 0.000000632647 -1009.05081957567 -0.000060702850 -1009.05081761972 0.000001955948 -1009.05082008927 -0.000002469546 -1009.05082008601 0.000000003264 -1009.05082009145 -0.000000005445 -1009.05082009219 -0.000000000743 -1009.05082009233 -0.000000000136 -1009.05082009231 0.000000000019 -1009.05082009 11 1.004342762329e+03 -5.518362520110e+03 1.925525436324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808411 -18.806194 -18.800147 -18.762446 -18.731883 -14.027571 -10.035652 -10.005642 -9.985098 -9.974703 -9.966404 -9.955360 -9.925651 -9.924913 -9.921525 -9.920185 -9.917822 -9.910557 -9.910320 -9.908810 -9.895285 -1.012351 -0.989300 -0.976754 -0.945400 -0.929707 -0.852883 -0.786317 -0.778546 -0.708686 -0.704721 -0.682908 -0.678878 -0.652796 -0.602620 -0.581601 -0.579222 -0.565832 -0.538006 -0.521493 -0.508053 -0.487243 -0.469544 -0.467729 -0.445173 -0.436666 -0.423507 -0.418690 -0.414224 -0.405606 -0.399706 -0.390244 -0.385372 -0.384188 -0.373480 -0.366359 -0.361121 -0.357471 -0.345647 -0.337493 -0.336257 -0.330368 -0.319569 -0.307023 -0.300050 -0.292726 -0.284672 -0.272046 -0.263412 -0.235861 -0.233182 -0.211281 -0.204356 -0.201219 -0.199133 -0.088121 -0.071052 -0.037579 -0.032058 0.011169 0.017920 0.023531 0.039117 0.041719 0.084891 0.088050 0.101498 0.109072 0.121200 0.125858 0.132628 0.134774 0.146144 0.149056 0.161047 0.164563 0.165005 0.171768 0.176646 0.180269 0.190473 0.200020 0.209574 0.221953 0.225810 0.227324 0.240902 0.248252 0.250777 0.257192 0.264709 0.266035 0.271942 0.277625 0.287799 0.291306 0.296367 0.302856 0.308630 0.310164 0.326863 0.333005 0.338408 0.340397 0.349786 0.356533 0.361335 0.365541 0.370299 0.376338 0.382062 0.384087 0.392554 0.398399 0.402544 0.403300 0.405487 0.409499 0.412785 0.418415 0.434984 0.438157 0.447309 0.453799 0.464605 0.470381 0.474806 0.509306 0.519575 0.530127 0.533200 0.539169 0.555502 0.577492 0.587053 0.595837 0.604883 0.612346 0.619184 0.626097 0.639538 0.660863 0.665669 0.683114 0.690895 0.697087 0.707303 0.716831 0.745056 0.776692 0.781049 0.789459 0.791222 0.819338 0.830068 0.831217 0.853344 0.870924 0.881465 0.909406 0.911485 0.922378 0.946727 0.961101 0.964002 0.979983 0.999953 1.027146 1.034539 1.042052 1.047193 1.056246 1.075723 1.111375 1.120119 1.123792 1.126416 1.148944 1.194335 1.203288 1.214139 1.233746 1.243031 1.269672 1.313885 1.363692 1.375123 1.437449 1.465603 1.509519 1.645369 1.731346 1.749802 1.766631 1.794691 22.242819 22.319510 22.488652 22.506957 22.510034 22.564389 22.566625 22.582720 22.609188 22.658943 22.680452 22.688115 22.727758 22.768654 22.783396 31.540448 41.469985 41.514666 41.551560 41.558692 41.578366 29.116232 29.116329 29.116207 29.116868 29.117116 22.043806 15.956594 15.957444 15.955846 15.956209 15.956798 15.958204 15.953368 15.953184 15.956086 15.954655 15.954030 15.953939 15.954290 15.955655 15.952177 2.489291 2.574926 2.544021 2.451659 2.832417 2.098522 1.583458 1.614252 1.723485 1.638130 1.697958 1.741398 1.655099 1.720874 1.825942 1.688716 1.508022 1.672670 1.613790 1.487082 1.601226 1.510651 1.684438 1.536092 1.653393 1.449072 1.169335 1.602686 1.984296 1.381575 1.326008 1.344820 1.386823 1.446725 1.721392 1.462138 2.061734 1.730820 1.574495 1.681743 1.786682 1.626624 1.604092 1.892645 1.579093 2.123998 2.317329 1.513397 2.456111 1.381404 1.668744 1.779684 2.355965 1.659401 1.894180 1.751367 1.575207 1.562739 2.000886 1.899277 1.575086 1.871380 1.669874 1.587061 1.189308 1.574228 1.918254 1.986671 1.619087 1.472051 1.333080 2.292885 1.653927 1.911903 1.935113 1.193935 2.085331 1.831527 1.582951 1.607499 1.750519 1.372780 1.394329 1.763571 1.107877 1.482724 1.606865 1.271270 1.556847 1.797587 1.461586 1.527324 1.606834 1.662859 1.294033 1.694502 1.745331 1.431226 2.056237 1.389222 1.927943 1.848758 1.494852 1.790996 1.727902 2.194619 1.572165 1.913877 1.414327 1.943040 1.859689 1.803196 1.836341 1.571243 1.479864 1.927518 1.956305 2.215859 1.536321 2.212614 2.269956 2.204129 2.224345 2.256582 2.448773 1.673273 1.601345 2.527278 2.484203 2.079363 1.830588 2.675978 2.136458 2.147020 2.136948 2.582847 3.334485 2.801683 2.756940 2.159998 2.327280 2.492253 2.304083 2.385149 2.590796 2.712233 2.622418 2.608515 2.547376 2.733681 2.529712 2.473546 2.979400 2.966023 2.740251 2.971873 2.722459 2.649940 2.900145 2.834058 2.839689 2.860491 2.717663 2.898280 2.893654 2.986678 2.850401 2.724417 2.502312 2.833191 2.877279 2.702469 2.958532 2.958224 2.959881 2.680156 2.891625 3.183945 2.877187 2.864794 2.958468 3.052959 2.800109 2.884453 3.027219 2.892296 3.369521 3.399947 3.262805 4.768216 5.076052 5.145773 5.090830 5.352682 57.411287 57.409854 57.404656 57.397604 57.399496 57.403039 57.405162 57.401091 57.407343 57.395979 57.393792 57.397115 57.400059 57.382317 57.383183 80.071185 105.852456 105.845536 105.841930 105.841402 105.843493 1.004342762329D+03 PT5009.600S Sat Oct 7 09:45:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N 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 -0.240501 -0.447856 -0.222844 -0.455031 -0.286554 -0.509870 0.368536 0.005587 -0.484994 0.100140 0.357967 -0.286668 0.154851 -0.389454 0.214041 -0.332360 0.140278 -0.410815 -0.254629 -0.189707 -0.537865 0.336100 0.422609 0.276568 0.250537 0.270339 0.229635 0.236181 0.232081 0.226348 0.226228 0.248622 0.371047 0.381457 0.00000 -14.02757 -10.03565 -10.00564 -9.98510 -9.97470 -9.96640 -9.95536 -9.92565 -9.92491 -9.92153 -9.92019 -9.91782 -9.91056 -9.91032 -9.90881 -9.89528 -1.01235 -0.98930 -0.97675 -0.94540 -0.92971 -0.85288 -0.78632 -0.77855 -0.70869 -0.70472 -0.68291 -0.67888 -0.65280 -0.60262 -0.58160 -0.57922 -0.56583 -0.53801 -0.52149 -0.50805 -0.48724 -0.46954 -0.46773 -0.44517 -0.43667 -0.42351 -0.41869 -0.41422 -0.40561 -0.39971 -0.39024 -0.38537 -0.38419 -0.37348 -0.36636 -0.36112 -0.35747 -0.34565 -0.33749 -0.33626 -0.33037 -0.31957 -0.30702 -0.30005 -0.29273 -0.28467 -0.27205 -0.26341 -0.23586 -0.23318 -0.21128 -0.20436 -0.20122 -0.19913 -0.08812 -0.07105 -0.03758 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0.88844 0.82524 0.15456 0.05625 0.24884 1.17446 0.81383 0.77290 0.34361 0.90160 0.82347 0.80062 -0.03050 0.03452 0.12576 1.17441 0.81399 0.75677 0.56276 0.92792 0.89252 0.78100 0.00088 0.18315 0.20267 1.17463 0.81380 0.80240 0.24118 0.83536 0.85668 0.75035 0.10447 0.12379 0.17208 1.17432 0.81414 0.74564 0.52559 0.89451 0.90031 0.84280 0.04056 0.20446 0.24621 1.17438 0.81417 0.75089 0.53409 0.91990 0.88474 0.81354 0.03781 0.11560 0.21189 1.17444 0.81414 0.75977 0.51690 0.94137 0.86801 0.78467 0.13690 0.03461 0.16500 1.17435 0.81431 0.74894 0.68876 0.69030 0.97678 0.96849 0.05704 0.22459 0.19187 0.49687 0.15816 0.45642 0.07059 0.51181 0.21223 0.51487 0.23874 0.50788 0.20845 0.51256 0.26592 0.51515 0.25112 0.51527 0.25336 0.51154 0.26447 0.51155 0.26464 0.51255 0.23770 0.47524 0.14515 0.47324 0.14566 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 33 34 O O O O O N 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 -0.250126 -0.488013 -0.285445 -0.448255 -0.306724 -0.509983 0.365354 0.031095 -0.477407 0.084623 0.352783 -0.295039 0.145646 -0.379492 0.239754 -0.296062 0.125261 -0.388530 -0.257028 -0.195814 -0.535443 0.344968 0.472986 0.275959 0.246386 0.283666 0.221522 0.233723 0.231371 0.223986 0.223809 0.249757 0.379614 0.381098 0.00000 -1.39114525e-01 -1.19440150e+00 -4.95108985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3536 -3.0359 -1.2584 3.3053 -75.6951 -113.1124 -123.2389 -10.5278 -2.1258 6.1556 28.3204 -9.0969 -19.2234 -10.5278 -2.1258 6.1556 -29.8868 -51.1967 -2.3341 3.2746 37.9275 15.6854 4.8492 -6.1757 -23.8473 11.4118 -5939.6027 -1775.7227 -533.4787 -338.9930 -209.5603 33.2225 -277.8463 -167.0270 -405.9635 -1404.2130 -1383.5612 -376.4013 4.9934 -40.3756 22.1207 0 -1009.0508201 6.463E-9 3.522E-5 21.05549,-6.7633557,-14.2921343,-7.8271425,-1.5804485,4.5765719 C01 [X(C15H13N1O5)] -0.1391145 -1.1944015 -0.495109 @ -0.000004415 -0.000015647 -0.000004294 -0.000024237 -0.000020003 -0.000001804 -0.000019871 0.000056919 0.000026204 0.000108553 0.000081228 0.000050060 0.000048594 0.000025201 0.000000209 0.000060042 -0.000036767 0.000000893 -0.000058686 0.000035476 0.000006717 0.000037408 0.000011170 0.000021061 0.000041036 0.000015308 -0.000007557 -0.000093092 -0.000008649 -0.000003621 -0.000006076 0.000040499 0.000025521 -0.000017900 0.000001917 -0.000005922 0.000064268 -0.000047666 -0.000019845 -0.000001498 -0.000017541 -0.000011777 0.000033254 0.000002496 0.000007794 0.000014678 0.000015640 0.000004699 -0.000148595 -0.000171274 -0.000071766 -0.000002381 -0.000039014 -0.000024754 0.000002826 -0.000010227 -0.000000514 0.000011465 0.000011497 0.000005916 0.000018267 -0.000003380 -0.000002455 -0.000002772 -0.000008048 0.000000979 -0.000025646 0.000017802 -0.000013726 -0.000001165 0.000000156 0.000002334 -0.000005513 0.000008994 0.000006017 0.000000526 -0.000001700 -0.000000687 -0.000004052 0.000001620 0.000001338 0.000008366 0.000001112 -0.000002686 0.000006282 0.000002897 0.000003287 -0.000002144 0.000003039 0.000011270 -0.000002070 0.000007447 -0.000003828 0.000003064 0.000003848 0.000002884 -0.000004788 0.000020548 -0.000000341 -0.000033728 0.000015100 -0.000001608 274.1641999999998 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000179711 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19820.inp" -scrdir="/scratch/" chk=000179711-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179711 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 16 16 16 16 16 14 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 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 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 0 0 0 2 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 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| 0.000215 0.000053 0.104996 0.029647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.623950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.4435358322 236 556 236 75 75 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 34 34 34 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 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.491235 0.000000 4.567988 4.222198 0.000000 6.367936 5.066361 6.572555 0.000000 6.545941 2.771117 5.123359 2.310652 0.000000 4.835506 2.671987 2.355431 4.342691 2.775236 0.000000 3.684343 3.923763 2.941668 3.773075 3.018499 1.414483 0.000000 4.223091 4.366305 4.383293 2.407413 2.448802 2.480927 1.451803 0.000000 2.361840 5.133182 2.788935 4.864144 4.425278 2.474831 1.416971 2.462275 0.000000 6.683707 2.403986 2.401810 6.528735 4.463682 2.499991 3.852482 4.964045 4.502946 0.000000 1.395963 6.369029 4.127059 4.992637 5.187536 3.764145 2.461342 2.830743 1.411890 5.911084 0.000000 3.728772 5.783236 5.316063 2.709838 3.682907 3.767419 2.475248 1.420973 2.811233 6.265913 2.417199 0.000000 5.177255 2.959497 1.273712 5.741899 4.031623 1.402761 2.515047 3.810872 2.997221 1.513328 4.408188 4.987958 0.000000 2.488269 6.665282 5.248590 4.106898 4.909081 4.293868 2.879511 2.474255 2.469553 6.691496 1.420560 1.400563 5.259396 0.000000 7.700049 1.398394 3.735102 6.295524 4.031665 3.026860 4.434868 5.226991 5.394732 1.423645 6.754165 6.626957 2.625225 7.306460 0.000000 7.320002 3.691141 2.756952 7.916750 5.874551 3.757057 4.997074 6.231961 5.368692 1.420725 6.767762 7.462125 2.488892 7.721493 2.428966 0.000000 5.690473 3.844823 5.218613 1.409359 1.266126 2.945486 2.559714 1.467671 3.828155 5.132498 4.297152 2.482558 4.340577 3.790332 4.987783 6.515224 0.000000 9.056362 2.456107 4.874906 7.492870 5.186577 4.437697 5.847246 6.608316 6.778035 2.476111 8.150913 8.017377 3.906268 8.719176 1.414326 2.814579 6.251720 0.000000 8.727530 4.215529 4.163292 8.903396 6.725958 4.963744 6.282358 7.429280 6.751839 2.472275 8.156651 8.719852 3.811262 9.066600 2.817806 1.407535 7.530881 2.445580 0.000000 9.510546 3.733521 5.044713 8.715355 6.433414 5.237063 6.639665 7.589561 7.360575 2.858083 8.768547 8.962862 4.366966 9.509351 2.442790 2.440349 7.416056 1.409648 1.415476 0.000000 1.467127 8.803075 6.034641 6.990903 7.570043 6.171654 4.912768 5.141914 3.713381 8.129668 2.454470 4.282613 6.618684 2.884157 9.102410 8.786330 6.568827 10.475116 10.193846 10.965917 0.000000 2.546804 5.301397 2.042371 5.860392 5.132849 2.714740 2.173267 3.455617 1.089757 4.167447 2.166177 3.900781 2.683708 3.448466 5.279373 4.781822 4.724154 6.588385 6.188769 6.972462 4.011929 0.000000 5.734307 1.847309 3.255814 3.913067 1.957458 1.041273 2.097081 2.623058 3.384631 2.619506 4.557017 4.034567 2.093480 4.839641 2.610971 4.019614 2.520194 3.985705 5.025429 5.010080 7.005034 3.741925 0.000000 4.639140 6.341556 6.356247 2.270500 3.912452 4.633673 3.454069 2.156625 3.903750 7.120581 3.415302 1.092723 5.932172 2.163393 7.326480 8.377211 2.646674 8.680145 9.584459 9.717632 4.955508 4.993384 4.717074 0.000000 2.792476 7.729236 6.254653 4.701772 5.835378 5.386525 3.972242 3.457172 3.467669 7.778127 2.204185 2.165397 6.334672 1.092792 8.396926 8.784398 4.647931 9.809465 10.139671 10.600564 2.593580 4.360246 5.912356 2.492204 0.000000 6.808832 4.547510 2.330313 8.305069 6.433344 3.995450 5.031440 6.387810 5.107540 2.146935 6.450702 7.489983 2.602736 7.549409 3.406910 1.094588 6.899570 3.908755 2.188578 3.443994 8.264208 4.342949 4.503202 8.477328 8.569478 0.000000 9.862700 2.704971 5.857728 7.599865 5.304342 5.107912 6.479527 7.052192 7.537287 3.464585 8.868671 8.472615 4.799785 9.304307 2.179237 3.911992 6.477286 1.097466 3.443466 2.181079 11.249666 7.458203 4.472564 9.027769 10.382162 5.006053 0.000000 9.321960 5.309775 4.782855 9.945308 7.794753 5.907004 7.168272 8.381354 7.496471 3.458675 8.879403 9.629167 4.662032 9.878670 3.912189 2.173318 8.562998 3.438869 1.094400 2.182470 10.781917 6.823300 6.055722 10.531099 10.933381 2.528343 4.350945 0.000000 10.599124 4.622351 6.110626 9.643540 7.341276 6.313450 7.720646 8.633154 8.455891 3.953473 9.863733 10.018518 5.462045 10.594174 3.433989 3.436642 8.382192 2.171096 2.185280 1.095405 12.056290 8.058253 6.032892 10.745962 11.686045 4.358765 2.506463 2.522474 0.000000 2.133924 9.066603 6.509202 6.852687 7.620906 6.458269 5.152422 5.199770 4.087879 8.510450 2.780886 4.214500 7.007798 2.873424 9.427892 9.216371 6.562068 10.806798 10.615549 11.343489 1.106795 4.511976 7.231700 4.756101 2.390553 8.733685 11.547905 11.229010 12.432562 0.000000 2.134287 8.997320 6.538844 6.861685 7.624219 6.456413 5.152415 5.200616 4.088696 8.522369 2.781155 4.214826 7.019610 2.872587 9.406280 9.267501 6.566445 10.795736 10.668310 11.367318 1.106802 4.514947 7.216117 4.757088 2.388575 8.812247 11.516082 11.305124 12.459677 1.811003 0.000000 2.047641 9.535789 6.392995 8.054516 8.508946 6.880486 5.720133 6.114419 4.408671 8.631422 3.324894 5.345091 7.143602 3.954788 9.708200 9.138171 7.563751 11.044107 10.537139 11.417348 1.099456 4.464390 7.780729 6.050090 3.687649 8.503740 11.879270 11.031474 12.494893 1.804555 1.804510 0.000000 8.367502 0.986024 5.200203 5.227967 2.962806 3.573590 4.734139 4.963367 6.013137 3.266921 7.191404 6.359687 3.937112 7.361117 2.016745 4.438992 4.178622 2.571917 4.728186 3.969693 9.640430 6.248446 2.645433 6.788329 8.397559 5.376034 2.399731 5.809653 4.689989 9.860021 9.799079 10.413636 0.000000 7.325344 5.030332 7.148124 0.994109 2.337280 4.831270 4.502295 3.246151 5.701792 6.785734 5.940410 3.698809 6.197141 5.097811 6.344921 8.193252 1.955910 7.421355 9.059148 8.716529 7.981211 6.649210 4.212292 3.236129 5.690015 8.693894 7.385316 10.127395 9.576220 7.838819 7.848524 9.041088 5.001162 0.000000 C15H13NO5 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 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,16,18,14,12,9,11,8,10,7,15,13,17,6,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,20.1/rA:34OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s1s9;s8;s3s6s10;s11s12;s2s10;s10;s4s5s8;s15;s16;s18s19;s1;s9;s6;s12;s14;s16;s18;s19;s20;s21;s21;s21;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5096766 0.1762664 0.1313613 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= 11628 NPrTT= 60511 LenC2= 9832 LenP2D= 31435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.96D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.66364974576 -1008.52886550949 0.134784236271 -1008.89967575059 -0.370810241094 -1008.95961949552 -0.059943744935 -1009.04477386503 -0.085154369504 -1009.05003788402 -0.005264018998 -1009.05072723390 -0.000689349872 -1009.05081591445 -0.000088680551 -1009.05085519541 -0.000039280961 -1009.05085822571 -0.000003030302 -1009.05088232426 -0.000024098548 -1009.05088257298 -0.000000248725 -1009.05088253664 0.000000036338 -1009.05088272299 -0.000000186344 -1009.05088274311 -0.000000020124 -1009.05088274432 -0.000000001211 -1009.05088274442 -0.000000000094 -1009.05088274443 -0.000000000012 -1009.05088274445 -0.000000000017 -1009.05088274 19 1.004342417263e+03 -5.518361817737e+03 1.925524981897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 7.54D+02 1.32D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.21D+02 3.37D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.07D+00 7.40D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.94D-04 2.29D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.62D-07 3.38D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.91D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.78D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.088 9.252 232.065 -2.462 2.756 78.246 562.861 36.972 524.541 -5.680 9.502 118.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3298.300S Sat Oct 7 09:59:23 2017 -18.80842 -18.80620 -18.80015 -18.76246 -18.73189 -14.02756 -10.03566 -10.00565 -9.98510 -9.97471 -9.96641 -9.95536 -9.92566 -9.92492 -9.92153 -9.92019 -9.91783 -9.91057 -9.91032 -9.90881 -9.89529 -1.01236 -0.98930 -0.97676 -0.94540 -0.92971 -0.85288 -0.78632 -0.77855 -0.70869 -0.70472 -0.68291 -0.67888 -0.65280 -0.60262 -0.58160 -0.57922 -0.56584 -0.53801 -0.52150 -0.50806 -0.48725 -0.46955 -0.46773 -0.44517 -0.43667 -0.42351 -0.41869 -0.41423 -0.40561 -0.39971 -0.39025 -0.38538 -0.38419 -0.37348 -0.36636 -0.36112 -0.35747 -0.34565 -0.33750 -0.33626 -0.33037 -0.31957 -0.30702 -0.30005 -0.29273 -0.28468 -0.27205 -0.26341 -0.23587 -0.23318 -0.21128 -0.20436 -0.20123 -0.19913 -0.08813 -0.07106 -0.03758 -0.03206 0.01116 0.01792 0.02352 0.03911 0.04171 0.08488 0.08804 0.10150 0.10907 0.12120 0.12585 0.13262 0.13477 0.14614 0.14905 0.16104 0.16455 0.16499 0.17175 0.17664 0.18026 0.19043 0.19999 0.20958 0.22194 0.22580 0.22729 0.24088 0.24822 0.25076 0.25719 0.26470 0.26605 0.27192 0.27763 0.28779 0.29128 0.29632 0.30285 0.30863 0.31014 0.32686 0.33301 0.33842 0.34038 0.34978 0.35652 0.36132 0.36552 0.37029 0.37633 0.38204 0.38407 0.39254 0.39840 0.40252 0.40328 0.40547 0.40948 0.41276 0.41838 0.43500 0.43814 0.44728 0.45376 0.46460 0.47037 0.47482 0.50931 0.51958 0.53012 0.53323 0.53921 0.55550 0.57750 0.58703 0.59587 0.60488 0.61234 0.61918 0.62608 0.63951 0.66086 0.66566 0.68312 0.69088 0.69708 0.70729 0.71681 0.74502 0.77670 0.78105 0.78946 0.79122 0.81933 0.83007 0.83121 0.85334 0.87091 0.88146 0.90941 0.91151 0.92239 0.94671 0.96108 0.96399 0.97997 0.99997 1.02716 1.03455 1.04205 1.04717 1.05624 1.07573 1.11138 1.12012 1.12380 1.12640 1.14894 1.19433 1.20329 1.21413 1.23376 1.24305 1.26968 1.31389 1.36369 1.37512 1.43742 1.46561 1.50952 1.64537 1.73135 1.74981 1.76664 1.79468 22.24281 22.31950 22.48865 22.50695 22.51003 22.56438 22.56662 22.58271 22.60918 22.65894 22.68045 22.68811 22.72775 22.76865 22.78339 31.54046 41.46998 41.51466 41.55155 41.55868 41.57835 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 33 34 O O O O O N 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 -0.250089 -0.487964 -0.285367 -0.448244 -0.306703 -0.509791 0.365352 0.031091 -0.477329 0.084631 0.352627 -0.295262 0.145445 -0.379316 0.239619 -0.296044 0.125212 -0.388537 -0.257002 -0.195813 -0.535438 0.344992 0.472948 0.276030 0.246405 0.283651 0.221525 0.233719 0.231373 0.223993 0.223816 0.249759 0.379614 0.381097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.250089 -0.108350 -0.285367 -0.067147 -0.306703 -0.036844 0.365352 0.031091 -0.132337 0.084631 0.352627 -0.019233 0.145445 -0.132912 0.239619 -0.012394 0.125212 -0.167012 -0.023283 0.035561 0.162130 0.00000 -1.25790896e-01 1.29396649e+00 -3.20769986e-02 3.22088452e+02 9.25213010e+00 2.32064759e+02 -2.46174058e+00 2.75595038e+00 7.82463415e+01 -0.0006 0.0004 0.0006 1.0718 4.1476 7.3227 14.1808 30.4114 58.7251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8205 30.4065 58.7187 76.5166 89.6813 97.0089 121.5174 148.1947 157.3789 173.4337 215.8712 234.6002 238.4419 281.6516 295.2168 305.6380 333.1551 336.0785 338.9889 378.1410 436.4819 456.4841 459.0872 511.8108 524.8576 528.7629 546.5773 559.8297 572.6604 591.0292 631.7599 651.7651 680.0153 683.1861 688.1001 744.7307 755.4406 765.0108 771.2208 811.0758 815.7157 857.5389 869.7881 917.0963 941.7315 960.5185 963.5054 968.2560 994.2387 1001.0379 1017.6576 1032.1889 1060.0096 1079.4629 1110.7003 1123.6637 1139.3370 1148.4127 1169.6992 1170.6983 1197.6950 1222.1458 1245.8978 1259.7229 1286.4284 1289.8665 1319.9329 1391.5909 1394.1518 1425.5903 1435.8565 1440.7984 1468.3300 1468.4047 1471.3601 1486.2904 1512.7376 1549.8720 1576.5951 1606.8363 1611.5512 1619.8215 1643.6599 2966.1393 3057.2886 3119.9592 3130.5808 3142.5214 3157.4477 3164.0456 3172.8667 3185.6371 3199.9095 3216.0862 3537.0303 3625.2537 6.1947 6.1981 10.7906 3.9337 5.4270 4.3101 5.8929 5.9301 5.6592 7.0844 1.1606 4.8702 5.1558 4.9816 5.5274 4.3424 5.6714 1.3600 4.4631 6.2907 3.4801 2.9365 5.9879 5.6037 4.9431 3.9722 6.0269 1.2074 5.9074 5.5834 5.0052 6.2228 4.2988 3.9374 5.2819 6.3084 2.2397 3.7956 1.9638 6.3587 1.6357 1.4567 6.9763 6.5228 1.4099 1.3502 1.1388 1.3431 5.2215 1.3348 3.5019 2.6262 2.2429 2.2272 1.2590 1.7035 1.3464 1.4610 1.1657 1.4957 1.8063 2.5814 2.8479 2.1915 1.5724 2.0372 2.7040 8.9143 7.7750 2.2202 2.5641 1.6250 1.5875 1.0937 1.4145 2.8745 2.5099 8.4125 4.0464 6.7206 6.9254 5.6851 3.8871 1.0327 1.1042 1.0883 1.0999 1.0890 1.0933 1.0878 1.0997 1.0963 1.0922 1.0832 1.0641 1.0669 0.0007 0.0034 0.0219 0.0136 0.0257 0.0239 0.0513 0.0767 0.0826 0.1256 0.0319 0.1579 0.1727 0.2328 0.2838 0.2390 0.3709 0.0905 0.3022 0.5300 0.3906 0.3605 0.7436 0.8649 0.8023 0.6543 1.0608 0.2230 1.1414 1.1491 1.1770 1.5575 1.1712 1.0828 1.4735 2.0614 0.7531 1.3088 0.6882 2.4646 0.6413 0.6312 3.1096 3.2323 0.7367 0.7339 0.6229 0.7419 3.0411 0.7881 2.1368 1.6485 1.4849 1.5291 0.9151 1.2673 1.0298 1.1353 0.9397 1.2078 1.5266 2.2717 2.6046 2.0490 1.5331 1.9970 2.7756 10.1710 8.9037 2.6585 3.1146 1.9875 2.0166 1.3895 1.8042 3.7413 3.3841 11.9060 5.9260 10.2236 10.5970 8.7887 6.1873 5.3529 6.0811 6.2415 6.3509 6.3362 6.4217 6.4166 6.5227 6.5547 6.5893 6.6013 7.8437 8.2613 0.1349 7.5399 0.2714 1.1702 2.6929 1.5823 0.3738 2.6844 1.0104 3.4806 0.2374 3.0692 0.6421 2.5479 6.3623 3.2022 7.7835 104.4933 14.5111 11.6969 0.7395 35.3238 13.3263 4.5762 33.1919 17.9353 22.8631 108.7787 24.8185 12.2812 4.6595 3.2935 10.3777 51.3283 5.9209 9.9019 56.0098 3.2864 39.3436 6.1381 29.5227 0.2751 14.4982 13.6065 33.4488 2.6078 127.6947 0.8104 273.1046 1.0290 108.6820 31.8230 53.8934 141.3958 0.3042 133.3928 54.5715 10.2566 62.4380 73.6315 80.3827 23.3832 198.9026 16.3903 94.3796 120.4600 196.8607 15.0490 13.8368 65.0383 63.8952 45.2746 117.7749 21.6528 23.1979 49.2415 733.0471 267.1033 265.5896 136.9631 24.0632 124.8251 256.0328 77.9146 44.2252 7.7584 21.0486 11.2999 6.9859 5.5056 28.1001 5.3536 29.1192 169.1840 54.6345 58.5739 8 8 8 8 8 7 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 -0.01 0.01 0.08 -0.02 -0.05 0.40 0.00 -0.01 -0.03 0.03 -0.01 -0.18 0.02 -0.02 -0.08 0.00 -0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.17 0.00 0.03 -0.20 0.02 -0.01 -0.10 -0.02 0.01 0.13 0.00 0.06 -0.24 -0.01 0.05 -0.08 -0.02 0.02 0.07 -0.01 -0.01 0.08 0.00 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