Gaussian 09 GINC-KIMIK2027 CBGUSER 000195066 EM64L-G09RevD.01 2-Nov-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 289.1293031999998 0 1 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19215.inp" -scrdir="/scratch/" chk=000195066.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195066 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 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 20 20 20 16 13 20 18 31 19 32 18 19 21 33 21 10 11 12 13 14 18 22 23 19 24 25 15 16 26 17 27 17 28 21 29 30 1.3332 1.4 1.4558 1.3713 0.9965 1.3705 0.9963 1.2101 1.2102 1.3751 0.9967 1.2064 1.4382 1.4784 1.4847 1.4161 1.4113 1.5131 1.1323 1.1194 1.5123 1.1253 1.1241 1.4025 1.3936 1.0917 1.3927 1.0911 1.4003 1.0893 1.5115 1.1162 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 19 21 10 10 11 9 9 13 9 9 9 18 18 22 9 9 9 19 19 24 2 2 10 10 10 16 13 13 17 1 1 14 15 15 16 3 3 5 4 4 6 2 2 2 21 21 29 7 7 8 2 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 20 31 32 33 11 12 12 13 14 14 18 22 23 22 23 23 19 24 25 24 25 25 10 15 15 16 26 26 17 27 27 14 17 17 16 28 28 5 11 11 6 12 12 21 29 30 29 30 30 8 20 20 112.6858 113.0855 112.8906 112.8606 114.7712 116.7712 114.0717 125.7596 116.3939 117.6996 115.8752 108.6124 109.2849 109.0245 109.1523 104.2566 108.0975 114.7419 110.2826 109.03 110.0606 104.566 120.0228 117.6834 122.1232 118.8937 120.2362 120.8448 120.0188 119.2202 120.7609 118.0559 118.2881 123.6554 117.5932 121.0275 121.3789 119.7685 108.9024 131.3273 120.2826 109.6813 130.0022 105.1594 111.0748 107.8526 109.7132 112.2421 110.6676 120.2248 108.3233 131.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 31 31 32 32 33 33 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 14 14 9 9 13 13 9 9 22 22 23 23 9 9 24 24 25 25 2 2 10 10 10 10 26 26 13 13 27 27 1 1 14 14 2 2 29 29 30 30 2 2 2 2 2 3 3 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 13 13 20 20 20 18 18 19 19 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 10 15 21 29 30 5 11 6 12 8 20 13 14 13 14 18 22 23 18 22 23 19 24 25 19 24 25 2 15 2 15 16 26 16 26 3 5 3 5 3 5 4 6 4 6 4 6 17 27 17 27 1 17 1 17 16 28 16 28 15 28 15 28 7 8 7 8 7 8 -105.8433 78.8023 153.5163 34.9006 -86.5321 -1.218 179.2096 -0.3558 177.7332 -0.6077 177.8358 119.2592 -65.2683 -18.1284 157.3441 -64.8681 172.0636 58.9135 73.6763 -49.392 -162.5421 -151.5812 86.5276 -31.217 70.7405 -51.1507 -168.8953 -1.0332 174.1088 -176.4527 -1.3106 -175.5354 2.647 0.3158 178.4982 179.9674 0.4617 -57.1809 123.3134 56.1168 -123.3889 131.8346 -50.3198 -102.8212 75.0245 11.3315 -170.8229 176.6457 -3.2459 1.3953 -178.4963 -179.6615 0.6094 2.1676 -177.5616 -0.4475 179.7676 179.4424 -0.3425 179.7233 -0.4926 -0.5482 179.2359 142.8629 -38.9309 -97.6109 80.5953 25.8652 -155.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10030 LenP2D= 32568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00160 0.00397 0.00481 0.00710 0.01091 0.01159 0.01588 0.01765 0.01925 0.02013 0.02031 0.02052 0.02077 0.02096 0.02113 0.02137 0.02138 0.02163 0.03590 0.03622 0.04200 0.04454 0.05105 0.05466 0.05703 0.06399 0.06959 0.07004 0.07707 0.09817 0.10086 0.11216 0.13630 0.13779 0.14374 0.15404 0.15733 0.15923 0.16013 0.16044 0.16104 0.21494 0.21975 0.22329 0.22558 0.23271 0.23775 0.24266 0.24540 0.24671 0.24860 0.25021 0.25107 0.25379 0.25787 0.26669 0.27733 0.30461 0.30686 0.30928 0.31092 0.31251 0.31610 0.31858 0.31917 0.32973 0.33588 0.34663 0.34691 0.34896 0.36665 0.37223 0.38303 0.39703 0.41339 0.43431 0.45093 0.45325 0.45884 0.46235 0.46937 0.48109 0.48316 0.48366 0.49780 0.50557 0.51039 0.52309 0.70960 0.91856 0.99992 1.01094 RFO step: Lambda=-8.04901081D-08. 1 2 3 0.00221148 0.00000284 0.00000000 0.00000184 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.66782 2.68746 2.78963 2.63931 1.88148 2.64113 1.88205 2.35967 2.36350 2.64702 1.88164 2.35664 2.69581 2.75923 2.77324 2.70523 2.68173 2.89153 2.09115 2.09356 2.89431 2.08972 2.08477 2.65876 2.65114 2.06501 2.67018 2.06756 2.65289 2.06499 2.86846 2.09770 2.08790 1.97673 1.91708 1.91436 1.91066 2.07305 2.05722 2.04366 2.08731 2.13672 2.05905 1.94652 1.89992 2.00327 1.86191 1.90542 1.83854 1.96058 1.93651 1.92026 1.89188 1.91972 1.83030 2.09728 2.06868 2.11701 2.07813 2.12518 2.07860 2.10578 2.06570 2.11136 2.05624 2.06832 2.15840 2.04598 2.13137 2.10564 2.14118 1.92079 2.22095 2.14156 1.93192 2.20959 1.89790 1.93823 1.91570 1.89020 1.91636 1.90524 2.14229 1.91237 2.22786 -1.28363 1.87984 2.63561 0.55743 -1.55090 -0.01469 3.10373 0.01052 3.13692 -0.04011 3.06502 2.63075 -0.49535 -1.00952 2.14757 -1.18722 3.04630 0.99122 2.44922 0.39956 -1.65553 -1.42793 2.73448 0.71698 1.22339 -0.89738 -2.91488 -0.03023 3.08887 3.09655 -0.06753 -3.12359 -0.03667 0.03325 3.12018 2.88824 -0.27785 -1.32246 1.79463 0.65612 -2.50997 3.07521 -0.08230 -1.06189 2.06378 0.93000 -2.22752 -3.11309 0.00013 0.05064 -3.11933 3.13668 0.01848 0.04827 -3.06992 0.00129 3.12143 -3.11118 0.00896 3.12890 0.00842 -0.03624 3.12647 2.66448 -0.51585 -1.51068 1.59218 0.56822 -2.61211 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00006 -0.00009 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00008 0.00004 -0.00015 0.00002 0.00001 0.00011 -0.00001 -0.00007 0.00007 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00014 0.00045 0.00015 0.00015 -0.00012 -0.00002 -0.00003 0.00015 -0.00013 0.00010 -0.00008 0.00001 -0.00001 0.00005 0.00017 -0.00014 -0.00002 -0.00006 0.00007 -0.00002 -0.00005 0.00006 0.00002 -0.00009 0.00010 -0.00002 -0.00008 -0.00005 0.00006 -0.00001 -0.00005 -0.00004 0.00009 0.00001 0.00011 -0.00012 0.00000 0.00001 -0.00001 -0.00006 0.00005 0.00003 -0.00010 -0.00003 0.00011 0.00001 0.00001 -0.00003 -0.00046 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0.00007 0.00004 0.00022 -0.00016 -0.00012 -0.00006 0.00010 -0.00010 0.00000 0.00008 0.00001 -0.00008 0.00004 0.00003 -0.00008 -0.00003 0.00005 -0.00003 -0.00002 -0.00007 0.00008 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00006 -0.00015 -0.00011 0.00020 -0.00011 0.00010 0.00006 0.00008 0.00003 -0.00012 -0.00022 -0.00013 0.00002 0.00030 0.00016 -0.00007 -0.00017 -0.00008 -0.00029 -0.00012 -0.00033 -0.00059 -0.00026 0.00022 0.00054 0.00034 0.00038 0.00047 -0.00054 -0.00050 -0.00041 0.00001 0.00014 0.00006 0.00087 0.00101 0.00093 0.00023 0.00015 -0.00008 -0.00017 -0.00026 -0.00017 0.00006 0.00015 -0.00088 -0.00098 -0.00093 -0.00103 -0.00094 -0.00104 0.00076 0.00054 0.00074 0.00052 0.00052 0.00030 0.00002 -0.00003 0.00011 0.00006 -0.00018 0.00012 -0.00027 0.00003 0.00007 -0.00002 0.00012 0.00003 0.00012 0.00021 -0.00018 -0.00009 -0.00129 -0.00150 -0.00156 -0.00178 -0.00149 -0.00171 -0.00009 -0.00003 -0.00001 -0.00015 0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00012 -0.00001 0.00004 -0.00005 0.00002 -0.00026 0.00014 -0.00001 0.00015 0.00002 -0.00015 0.00012 0.00004 -0.00002 -0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00014 0.00006 -0.00002 0.00002 0.00035 0.00070 0.00009 0.00024 -0.00013 -0.00011 0.00009 0.00008 -0.00018 0.00005 -0.00003 0.00000 0.00006 0.00009 0.00039 -0.00030 -0.00014 -0.00012 0.00017 -0.00013 -0.00005 0.00013 0.00003 -0.00017 0.00014 0.00002 -0.00016 -0.00008 0.00011 -0.00004 -0.00007 -0.00010 0.00017 -0.00001 0.00014 -0.00013 0.00006 0.00001 -0.00007 -0.00021 -0.00005 0.00022 -0.00021 0.00007 0.00017 0.00009 0.00004 -0.00014 -0.00068 -0.00060 0.00177 0.00219 0.00186 0.00005 0.00007 0.00000 -0.00036 -0.00007 -0.00052 -0.00082 -0.00067 0.00164 0.00180 -0.00165 -0.00181 -0.00176 -0.00427 -0.00443 -0.00437 -0.00147 -0.00119 -0.00133 0.00103 0.00130 0.00117 0.00028 0.00019 0.00013 0.00005 -0.00025 -0.00035 -0.00010 -0.00020 -0.00112 -0.00109 -0.00094 -0.00092 -0.00093 -0.00090 0.00053 0.00015 0.00047 0.00009 0.00009 -0.00029 -0.00007 -0.00004 0.00001 0.00004 -0.00014 0.00012 -0.00004 0.00021 0.00000 -0.00003 -0.00003 -0.00006 0.00019 0.00023 -0.00007 -0.00003 -0.00142 -0.00190 -0.00173 -0.00221 -0.00161 -0.00208 2.66773 2.68742 2.78962 2.63916 1.88149 2.64112 1.88204 2.35973 2.36348 2.64690 1.88163 2.35668 2.69575 2.75925 2.77298 2.70537 2.68172 2.89168 2.09117 2.09341 2.89443 2.08976 2.08475 2.65871 2.65119 2.06500 2.67018 2.06758 2.65284 2.06499 2.86847 2.09771 2.08790 1.97659 1.91714 1.91434 1.91068 2.07340 2.05792 2.04375 2.08755 2.13659 2.05894 1.94661 1.90000 2.00310 1.86196 1.90539 1.83854 1.96064 1.93661 1.92064 1.89158 1.91958 1.83018 2.09745 2.06855 2.11697 2.07826 2.12521 2.07844 2.10591 2.06572 2.11120 2.05616 2.06843 2.15836 2.04591 2.13126 2.10581 2.14117 1.92093 2.22081 2.14162 1.93193 2.20951 1.89769 1.93818 1.91592 1.88999 1.91643 1.90541 2.14239 1.91241 2.22771 -1.28431 1.87924 2.63739 0.55962 -1.54904 -0.01465 3.10380 0.01052 3.13656 -0.04017 3.06450 2.62993 -0.49602 -1.00787 2.14937 -1.18887 3.04449 0.98946 2.44495 0.39513 -1.65990 -1.42940 2.73329 0.71565 1.22442 -0.89608 -2.91372 -0.02995 3.08906 3.09668 -0.06749 -3.12384 -0.03702 0.03315 3.11998 2.88713 -0.27894 -1.32340 1.79372 0.65519 -2.51087 3.07574 -0.08215 -1.06142 2.06387 0.93009 -2.22780 -3.11316 0.00009 0.05065 -3.11929 3.13654 0.01860 0.04823 -3.06971 0.00129 3.12140 -3.11121 0.00889 3.12909 0.00865 -0.03631 3.12644 2.66306 -0.51775 -1.51241 1.58997 0.56661 -2.61419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.009035 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.008621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 20 20 20 16 13 20 18 31 19 32 18 19 21 33 21 10 11 12 13 14 18 22 23 19 24 25 15 16 26 17 27 17 28 21 29 30 1.4117 1.4221 1.4762 1.3967 0.9956 1.3976 0.9959 1.2487 1.2507 1.4007 0.9957 1.2471 1.4266 1.4601 1.4675 1.4315 1.4191 1.5301 1.1066 1.1079 1.5316 1.1058 1.1032 1.407 1.4029 1.0928 1.413 1.0941 1.4038 1.0927 1.5179 1.1101 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 18 19 21 10 10 11 9 9 13 9 9 9 18 18 22 9 9 9 19 19 24 2 2 10 10 10 16 13 13 17 1 1 14 15 15 16 3 3 5 4 4 6 2 2 2 21 21 29 7 7 8 2 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 20 31 32 33 11 12 12 13 14 14 18 22 23 22 23 23 19 24 25 24 25 25 10 15 15 16 26 26 17 27 27 14 17 17 16 28 28 5 11 11 6 12 12 21 29 30 29 30 30 8 20 20 113.2582 109.8405 109.6849 109.4725 118.7769 117.87 117.093 119.594 122.4252 117.9751 111.5274 108.8574 114.7791 106.6797 109.1726 105.3407 112.3329 110.9541 110.0225 108.3968 109.9921 104.8684 120.1654 118.5265 121.2959 119.0683 121.7638 119.0951 120.652 118.3559 120.9717 117.814 118.5057 123.6671 117.2259 122.1184 120.6441 122.6809 110.053 127.2508 122.7024 110.6911 126.6 108.7416 111.0526 109.7615 108.3005 109.7993 109.1624 122.7444 109.5707 127.6467 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 13 13 13 31 31 32 32 33 33 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 14 14 9 9 13 13 9 9 22 22 23 23 9 9 24 24 25 25 2 2 10 10 10 10 26 26 13 13 27 27 1 1 14 14 2 2 29 29 30 2 2 2 2 2 3 3 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 13 13 20 20 20 18 18 19 19 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 10 15 21 29 30 5 11 6 12 8 20 13 14 13 14 18 22 23 18 22 23 19 24 25 19 24 25 2 15 2 15 16 26 16 26 3 5 3 5 3 5 4 6 4 6 4 6 17 27 17 27 1 17 1 17 16 28 16 28 15 28 15 28 7 8 7 8 7 -73.5466 107.7068 151.0096 31.9384 -88.86 -0.8418 177.8307 0.6026 179.7321 -2.2979 175.613 150.7307 -28.3815 -57.8411 123.0466 -68.0229 174.5402 56.7926 140.3298 22.8929 -94.8547 -81.8146 156.6744 41.0799 70.095 -51.4161 -167.0105 -1.7321 176.9792 177.4194 -3.8693 -178.9687 -2.1008 1.9054 178.7733 165.4842 -15.9195 -75.7712 102.825 37.5931 -143.8107 176.1967 -4.7156 -60.842 118.2456 53.2851 -127.6273 -178.367 0.0075 2.9012 -178.7243 179.7184 1.0589 2.7659 -175.8936 0.0739 178.8448 -178.2577 0.5132 179.2726 0.4826 -2.0766 179.1334 152.6634 -29.5559 -86.5556 91.2251 32.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1293031999998 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474385 0.000000 6.544382 5.397766 0.000000 7.663902 4.539996 6.241615 0.000000 6.006053 3.439819 2.234439 5.598165 0.000000 7.441093 5.133396 4.581071 2.239525 4.699358 0.000000 8.560771 3.464958 6.415554 6.449138 4.330207 6.887208 0.000000 7.987973 2.837883 5.292282 4.345676 3.523896 4.728868 2.239744 0.000000 4.758770 2.957545 3.698315 3.466333 2.987278 2.958125 5.666917 4.099879 0.000000 3.622389 2.439178 4.317073 4.507853 3.200023 4.374885 5.575493 4.504306 1.438236 0.000000 5.214883 4.020044 2.348273 4.328478 2.484332 2.997617 6.137010 4.600765 1.478432 2.456854 0.000000 6.028207 2.668329 4.383159 2.358248 3.358897 2.470716 4.938570 3.044880 1.484666 2.489248 2.486075 0.000000 4.076245 1.400050 5.130994 4.970221 3.450311 5.278193 4.667854 4.053451 2.540555 1.416131 3.599342 2.965443 0.000000 2.338162 3.707005 4.753028 5.507845 4.096061 5.190960 6.854890 5.902182 2.421733 1.411268 3.031452 3.731548 2.419729 0.000000 3.600976 2.398245 6.160310 6.210439 4.485474 6.626355 5.315685 5.177880 3.813794 2.466695 4.790330 4.343268 1.402487 2.818715 0.000000 1.333168 4.141308 5.817001 6.627858 4.955478 6.536357 7.267004 6.683644 3.701702 2.415424 4.348534 4.865763 2.743106 1.393569 2.388965 0.000000 2.346835 3.679255 6.473891 6.966238 5.161962 7.188479 6.636722 6.422659 4.285878 2.852410 5.111529 5.154502 2.420941 2.462897 1.392705 1.400312 0.000000 5.791188 4.035275 1.371344 5.280202 1.210088 3.996297 5.390307 4.206240 2.535285 3.092536 1.513080 3.191371 3.813957 3.787568 4.927968 4.869797 5.391880 0.000000 6.977989 4.133721 4.888832 1.370496 4.444953 1.210175 6.090483 3.958677 2.426141 3.705904 3.024731 1.512292 4.400750 4.703961 5.741720 5.953367 6.428156 3.988020 0.000000 6.222676 1.455764 5.196380 5.530293 2.989943 5.836923 2.341434 2.480545 3.806213 3.366871 4.457131 3.529906 2.377293 4.568144 3.086544 4.925865 4.362161 3.949369 4.978439 0.000000 7.560790 2.356833 5.453476 5.199728 3.378982 5.589690 1.375095 1.206398 4.321825 4.343627 4.870087 3.567308 3.589885 5.683518 4.492591 6.248538 5.790746 4.307528 4.765407 1.511487 0.000000 6.171109 4.758734 2.595370 3.962231 3.198327 2.168197 6.623693 4.831776 2.129887 3.405606 1.132291 2.659956 4.531068 3.992021 5.794962 5.358625 6.158277 2.165279 2.605584 5.212688 5.347399 0.000000 4.633463 4.745665 2.583707 5.109716 3.190786 3.712305 7.078502 5.669243 2.128879 2.720874 1.119449 3.421609 4.025796 2.730321 5.007986 4.015256 5.019721 2.157312 3.858963 5.234053 5.838349 1.777513 0.000000 6.669467 2.582984 4.103057 2.980819 2.809513 2.922609 4.039091 2.056328 2.206563 3.051603 2.771747 1.125275 3.234286 4.390536 4.614916 5.450735 5.586469 2.925517 2.159404 2.988706 2.698262 2.936672 3.849317 0.000000 6.000251 2.188972 5.379281 2.382247 4.063714 3.326689 4.781405 3.088868 2.150567 2.608856 3.444497 1.124113 2.665581 3.869302 3.915212 4.783669 4.844888 4.104434 2.171841 3.350223 3.464691 3.739043 4.266460 1.779361 0.000000 2.591687 4.605910 4.615394 5.610674 4.481727 4.982256 7.671945 6.519998 2.623648 2.176014 2.887191 4.051557 3.418552 1.091668 3.909776 2.166512 3.445185 3.882834 4.725255 5.453918 6.445993 3.688146 2.251504 4.794018 4.378464 0.000000 4.503442 2.602225 6.931570 6.755941 5.055545 7.375957 5.002881 5.259753 4.691728 3.443038 5.691626 4.979251 2.156717 3.909404 1.091077 3.391590 2.164357 5.680876 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4.327561 2.557067 0.000000 5.918091 2.142127 4.494060 5.764547 2.325081 5.486073 2.853236 3.006261 2.677719 2.768775 3.433224 3.416459 2.533720 3.916390 3.614822 4.638383 4.572930 3.142386 4.871295 1.110053 2.143475 3.934287 4.389034 3.599907 3.292148 4.581326 4.027090 5.514494 0.000000 6.584172 2.121990 6.219672 6.722853 3.968789 6.757140 2.466954 3.297062 4.163763 3.865033 5.155933 4.624787 2.923835 4.963023 3.497294 5.265744 4.700419 4.898747 6.037808 1.104871 2.158935 5.671782 6.048690 4.879621 4.090192 5.846477 3.387754 5.418959 1.805027 0.000000 6.291008 6.425597 0.995637 7.658919 2.411584 6.228961 6.874351 6.899849 4.421997 4.886745 3.276846 5.646963 5.909440 4.851067 6.776578 5.850997 6.771994 1.971265 6.401807 5.836570 6.463201 3.621572 3.467911 5.643013 6.416380 4.445570 7.656191 7.644808 4.731506 6.360348 0.000000 7.486191 5.693671 7.290342 0.995938 7.200344 2.411587 7.910423 5.706294 4.450867 5.088370 5.016232 3.285080 5.660041 5.685162 6.600685 6.633171 7.063835 6.519521 1.970534 6.629107 6.565383 4.779970 5.000141 3.577197 3.563161 5.676922 7.214227 7.957896 6.670121 7.645177 8.236793 0.000000 9.520448 4.359066 7.282350 7.087753 5.308525 7.877633 0.995719 2.410053 5.562491 6.104364 6.254869 5.395033 5.593849 7.440178 6.592034 8.171091 7.854348 6.091820 6.844687 3.259900 1.970641 6.146993 7.349533 4.921061 4.971249 8.068106 6.529605 8.696829 3.690342 3.441986 7.411479 8.080305 0.000000 0.3043177 0.2315668 0.2165655 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10007 LenP2D= 32416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.85548035851 -1143.77781838602 0.077661972490 -1144.13864329957 -0.360824913556 -1144.13859648178 0.000046817790 -1144.26299772545 -0.124401243667 -1144.26604565635 -0.003047930895 -1144.26645703827 -0.000411381923 -1144.26655702714 -0.000099988871 -1144.26657062075 -0.000013593607 -1144.26652177105 0.000048849695 -1144.26652163505 0.000000135997 -1144.26652206357 -0.000000428515 -1144.26652213223 -0.000000068657 -1144.26652215819 -0.000000025961 -1144.26652215989 -0.000000001702 -1144.26652216005 -0.000000000160 -1144.26652216005 0.000000000005 -1144.26652216 17 1.140368633060e+03 -6.245948737312e+03 2.181753521077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16907835e+00 -4.53864831e-02 -3.24648120e-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 9 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045916096 0.028668163 -0.029318647 -0.001212320 -0.003992635 0.002909741 0.010263980 -0.017824373 -0.022525652 0.000083485 0.005226954 0.029767305 -0.050205021 0.033811750 0.024633241 0.023015722 -0.047455155 -0.046978707 -0.026925125 0.013028749 -0.000393635 0.031810288 -0.055655828 0.016669100 -0.020220200 0.006535294 -0.006410970 0.010887495 -0.009123642 0.001535323 0.025729904 -0.010890645 0.006265074 -0.004618189 0.003937670 0.008645733 0.004268562 0.001825827 0.006521557 -0.001912529 0.000757818 -0.000788347 -0.001423738 -0.000296855 0.001238922 -0.030981165 -0.019880203 0.016990944 -0.000593886 0.008026196 -0.000772636 0.036528214 -0.022375079 -0.016393618 -0.020520444 0.036372822 0.033101987 0.000806832 0.004799109 -0.001045618 -0.030838310 0.045056127 -0.016536123 -0.005434827 0.014451542 -0.002502935 -0.009453071 -0.002826912 0.002463786 0.011164298 0.001037395 0.001473111 0.005102182 -0.013033602 -0.013054707 0.002131034 0.001294728 0.000099923 -0.001599893 0.000486282 0.001722926 0.002460681 0.002459004 -0.001672096 -0.002482554 -0.000739823 0.007807799 -0.006186531 -0.005195362 -0.001988125 0.000703905 0.002479820 0.004086541 -0.000766883 -0.000377990 -0.004255228 0.004502008 -0.000587145 -0.001295970 0.055655828 0.018230923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.29933170206 -1144.29947069316 -0.000138991101 -1144.29946902266 0.000001670492 -1144.29947184943 -0.000002826767 -1144.29945777163 0.000014077797 -1144.29945703811 0.000000733528 -1144.29945812128 -0.000001083176 -1144.29945812984 -0.000000008554 -1144.29945816709 -0.000000037255 -1144.29945816759 -0.000000000500 -1144.29945816776 -0.000000000171 -1144.29945816782 -0.000000000052 -1144.29945816778 0.000000000038 -1144.29945817 13 1.139291738997e+03 -6.196336090230e+03 2.157527049722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.271156 -18.831111 -18.823135 -18.819506 -18.793481 -18.789258 -18.780295 -18.777836 -14.036295 -10.058714 -10.050485 -10.045142 -9.991904 -9.968969 -9.967934 -9.966076 -9.964068 -9.952514 -9.922049 -9.920442 -9.919374 -1.098915 -1.038262 -1.030020 -1.026343 -0.970327 -0.958563 -0.949108 -0.947297 -0.884917 -0.790499 -0.718905 -0.708186 -0.707518 -0.671948 -0.647534 -0.593994 -0.580328 -0.570197 -0.554991 -0.530321 -0.494619 -0.481401 -0.473445 -0.470199 -0.459469 -0.453304 -0.447990 -0.442258 -0.432086 -0.425086 -0.422870 -0.418310 -0.412498 -0.404236 -0.401106 -0.390696 -0.381451 -0.375069 -0.365857 -0.359592 -0.355687 -0.350498 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13098 0.86133 1.02547 0.91752 1.21507 1.39267 1.30862 0.41191 0.48405 0.46015 1.13233 0.85940 0.93912 0.92899 0.97360 1.33031 1.12303 0.18706 0.45674 0.36893 1.13237 0.85937 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0.83405 0.12142 0.08068 0.19723 1.17453 0.81392 0.77930 0.33947 0.74231 0.93942 0.80421 0.06831 -0.08821 0.09355 1.17432 0.81416 0.74737 0.55556 0.86729 0.93649 0.83405 0.12919 0.15017 0.17701 1.17472 0.81390 0.81395 0.23450 0.82148 0.74779 0.84227 0.11433 0.13761 0.09333 1.17473 0.81389 0.81520 0.23590 0.91431 0.72259 0.77294 0.10865 0.16423 0.07557 1.17434 0.81407 0.74362 0.66952 0.78941 0.92949 0.89580 0.06435 0.14745 0.13311 1.17470 0.81398 0.81538 0.22266 0.80333 0.83987 0.77658 0.07577 0.13650 0.13593 0.50668 0.22575 0.50560 0.21468 0.50555 0.22470 0.49707 0.15942 0.50902 0.22452 0.51065 0.23434 0.50910 0.23228 0.49530 0.19210 0.50848 0.24154 0.47097 0.14239 0.47208 0.14765 0.47198 0.14574 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 F O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.207785 -0.299528 -0.406456 -0.402035 -0.232403 -0.240492 -0.415338 -0.226258 -0.199402 0.408648 -0.482400 -0.523480 0.181220 -0.495198 -0.311277 0.333181 -0.385613 0.206119 0.201984 -0.361183 0.205308 0.267571 0.279712 0.269753 0.343507 0.266453 0.255013 0.258613 0.312600 0.249975 0.386641 0.380272 0.382277 0.00000 -8.97039463e-01 -8.24853255e-01 -3.53208919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2800 -2.0966 -0.8978 3.2249 -120.3302 -110.3302 -115.0927 -2.3511 7.2165 5.1963 -5.0792 4.9208 0.1583 -2.3511 7.2165 5.1963 -90.7245 -2.4557 -68.1003 -6.4291 -49.6722 48.0388 18.5614 -35.3303 20.1080 -15.4086 -2633.4665 -2177.2650 -1670.9154 -50.7510 116.1165 -188.1398 125.1890 387.8203 174.4382 -881.9246 -774.9540 -726.5187 -4.5908 178.6063 -121.8489 0 -1144.2994582 3.319E-9 2.246E-5 -3.7762475,3.6585269,0.1177206,-1.7479969,5.3653007,3.863323 C01 [X(C12H12F1N1O7)] -0.8970395 -0.8248533 -0.3532089 @ -0.000026328 -0.000015962 0.000016044 0.000000266 0.000004374 0.000033327 -0.000006934 0.000014703 0.000024517 -0.000002500 -0.000005505 0.000011475 -0.000044919 0.000016193 0.000011873 0.000000170 0.000002902 -0.000001833 0.000026400 0.000001226 0.000009829 0.000028268 -0.000025887 0.000004220 0.000069366 0.000029297 0.000039778 0.000003820 -0.000027006 -0.000025919 0.000001960 -0.000021446 -0.000009749 -0.000041189 0.000026879 -0.000085027 -0.000017133 0.000031680 -0.000002708 -0.000017331 -0.000009800 0.000016234 -0.000019758 -0.000028476 -0.000001853 0.000020457 0.000048011 -0.000030485 0.000017184 -0.000005389 -0.000017024 0.000044677 -0.000051319 -0.000032335 0.000029810 0.000010356 0.000036366 -0.000005476 0.000013858 -0.000028685 -0.000053565 0.000022574 -0.000001471 -0.000001550 -0.000010395 0.000008729 -0.000021114 0.000008230 0.000013254 0.000005547 -0.000003487 0.000016559 0.000009177 -0.000017897 0.000009130 0.000002816 0.000007451 0.000001943 -0.000001151 0.000010183 -0.000007412 -0.000014854 0.000005540 0.000000402 0.000013854 -0.000017241 0.000004786 -0.000008313 -0.000008576 -0.000012189 0.000003369 -0.000007626 0.000000285 0.000001201 0.000006758 0.000001160 0.000003774 -0.000004202 -0.000003221 289.1293031999998 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000195066 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12FNO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1293031999998 0 1 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20384.inp" -scrdir="/scratch/" chk=000195066-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 000195066 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 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000202 0.000057 0.061372 0.016724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.591283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.2178811513 234 552 234 78 78 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 33 33 33 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 0 289.1293031999998 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.605945 0.000000 5.857690 5.968718 0.000000 7.222542 4.827224 6.752260 0.000000 5.664274 4.158487 2.322333 6.434159 0.000000 5.433768 4.940790 5.264947 2.325179 5.471103 0.000000 8.657181 3.610094 6.761331 6.915667 4.645685 7.479703 0.000000 8.093249 2.848145 6.461441 4.713675 4.766967 5.682618 2.325293 0.000000 4.904060 2.850944 3.673232 3.710299 2.863317 2.858502 4.996127 3.796033 0.000000 3.709962 2.473428 4.253592 4.436597 3.237878 3.375811 5.369941 4.455711 1.426559 0.000000 5.201278 4.210524 2.399488 4.412610 2.492702 3.125979 5.754578 4.761534 1.460123 2.484451 0.000000 5.946124 2.982102 4.851078 2.410778 4.094449 2.488838 5.021080 3.217150 1.467534 2.479119 2.497482 0.000000 4.184476 1.422140 5.412631 4.930807 3.891327 4.409936 4.783834 4.080407 2.470116 1.431548 3.743284 3.076250 0.000000 2.410295 3.750722 4.231215 5.232089 3.774349 3.611205 6.665834 5.871110 2.493982 1.419110 2.954586 3.615217 2.443180 0.000000 3.695327 2.431690 6.359440 5.978106 4.883344 5.338735 5.717883 5.272837 3.765873 2.474139 4.923609 4.390124 1.406956 2.829765 0.000000 1.411748 4.194394 5.369277 6.231789 4.749050 4.713200 7.316251 6.718209 3.757404 2.432416 4.336813 4.767095 2.772816 1.402926 2.404657 0.000000 2.419817 3.735199 6.363349 6.584831 5.276496 5.490480 6.960577 6.518065 4.297415 2.871638 5.189859 5.122152 2.450135 2.474396 1.412997 1.403848 0.000000 5.410662 4.590975 1.396663 5.859954 1.248681 4.627545 5.517964 5.160573 2.472431 3.097180 1.530133 3.719113 4.144063 3.431581 5.200340 4.623372 5.425219 0.000000 6.019099 4.192338 5.485515 1.397627 5.261571 1.250707 6.520527 4.565796 2.491514 3.235351 3.132325 1.531603 4.008257 3.938686 5.104223 5.051073 5.575715 4.610725 0.000000 6.316489 1.476207 5.560020 5.693939 3.433869 5.770247 2.385502 2.484296 3.188526 3.137322 4.234613 3.552698 2.420673 4.397636 3.399035 4.953137 4.603438 4.184221 5.002923 0.000000 7.676088 2.433765 6.164856 5.574993 4.165476 6.155130 1.400743 1.247079 3.807469 4.211790 4.756516 3.693703 3.665655 5.581458 4.748296 6.300921 6.006299 4.827722 5.173240 1.517926 0.000000 6.264276 4.745338 2.752199 4.175966 3.059077 3.250126 5.812996 4.645358 2.097848 3.397007 1.106589 2.542390 4.541691 4.004097 5.820245 5.396772 6.203800 2.130217 3.095479 4.673758 4.853569 0.000000 4.771356 4.954011 2.504234 4.592028 3.283780 2.800091 6.830549 5.762194 2.171470 2.831245 1.107866 3.108675 4.239478 2.793419 5.244802 4.159252 5.236782 2.163821 3.246645 5.167546 5.792737 1.760845 0.000000 6.924535 3.562324 4.887388 2.666749 4.169401 3.162903 4.723328 2.837171 2.130079 3.383613 2.733597 1.105831 3.933850 4.541855 5.307758 5.754555 6.115136 3.817398 2.153534 3.775270 3.512532 2.348323 3.501688 0.000000 6.136382 2.255006 5.699046 2.633645 4.565877 3.224959 4.574195 2.675495 2.116457 2.646675 3.419261 1.103212 2.689461 3.927776 3.935552 4.845327 4.892286 4.449062 2.172154 3.078338 3.178360 3.568308 4.069218 1.751006 0.000000 2.610137 4.664115 3.739502 5.338489 3.920540 3.367267 7.349527 6.472464 2.773222 2.200152 2.712773 3.899471 3.452132 1.092757 3.920778 2.157139 3.443882 3.261018 3.976739 5.204321 6.273101 3.721675 2.168089 4.731400 4.462104 0.000000 4.599512 2.621483 7.294936 6.562069 5.620601 6.218690 5.657540 5.396764 4.622413 3.450868 5.858549 5.073352 2.153792 3.923370 1.094107 3.410993 2.187415 6.082972 5.852566 3.545689 4.810695 6.692323 6.266703 5.922151 4.425615 5.014709 0.000000 2.651670 4.627467 7.295629 7.530387 6.228155 6.442631 7.780204 7.459912 5.389977 3.964070 6.253319 6.184333 3.451454 3.455737 2.198296 2.174559 1.092746 6.423682 6.575483 5.479075 6.900281 7.281263 6.246075 7.187084 5.898868 4.327561 2.557066 0.000000 5.918091 2.142127 4.494060 5.764548 2.325081 5.486073 2.853236 3.006262 2.677720 2.768775 3.433224 3.416459 2.533721 3.916390 3.614822 4.638383 4.572931 3.142385 4.871295 1.110054 2.143475 3.934287 4.389033 3.599907 3.292148 4.581326 4.027091 5.514494 0.000000 6.584172 2.121989 6.219671 6.722853 3.968790 6.757141 2.466954 3.297063 4.163764 3.865033 5.155934 4.624787 2.923835 4.963023 3.497294 5.265744 4.700419 4.898746 6.037808 1.104871 2.158936 5.671783 6.048689 4.879622 4.090192 5.846477 3.387755 5.418959 1.805028 0.000000 6.291008 6.425597 0.995637 7.658919 2.411584 6.228962 6.874351 6.899848 4.421997 4.886746 3.276846 5.646963 5.909440 4.851066 6.776579 5.850997 6.771995 1.971266 6.401807 5.836570 6.463201 3.621572 3.467912 5.643013 6.416380 4.445570 7.656191 7.644808 4.731506 6.360348 0.000000 7.486190 5.693671 7.290342 0.995937 7.200344 2.411586 7.910422 5.706294 4.450867 5.088369 5.016232 3.285080 5.660040 5.685161 6.600685 6.633171 7.063835 6.519521 1.970534 6.629106 6.565382 4.779970 5.000141 3.577196 3.563161 5.676922 7.214227 7.957895 6.670121 7.645177 8.236793 0.000000 9.520448 4.359065 7.282350 7.087754 5.308526 7.877633 0.995719 2.410053 5.562491 6.104364 6.254870 5.395034 5.593849 7.440177 6.592033 8.171091 7.854348 6.091820 6.844688 3.259900 1.970641 6.146993 7.349532 4.921061 4.971250 8.068107 6.529605 8.696828 3.690342 3.441986 7.411479 8.080305 0.000000 C12H12FNO7 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 0 289.1293031999998 AuxInfo=1/0/N:17,15,14,11,12,20,16,10,13,18,19,21,1,9,3,5,4,6,7,8,2/E:(4,5)(10,11)(15,17)(16,18)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1,20.1/rA:33FOOOO1O1OO1NC3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s2s10;s10;s13;s1s14;s15s16;s3s5s11;s4s6s12;s2;s7s8s20;s11;s11;s12;s12;s14;s15;s17;s20;s20;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043177 0.2315668 0.2165655 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= 11325 NPrTT= 59130 LenC2= 10007 LenP2D= 32416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.87116259270 -1143.68103354307 0.190129049626 -1144.12951795790 -0.448484414827 -1144.14621155612 -0.016693598221 -1144.29301150604 -0.146799949915 -1144.29848129163 -0.005469785590 -1144.29926146514 -0.000780173510 -1144.29935898470 -0.000097519561 -1144.29938238100 -0.000023396300 -1144.29947576099 -0.000093379991 -1144.29947463457 0.000001126417 -1144.29947623298 -0.000001598410 -1144.29947623131 0.000000001673 -1144.29947627595 -0.000000044637 -1144.29947628001 -0.000000004066 -1144.29947628021 -0.000000000201 -1144.29947628021 -0.000000000002 -1144.29947628025 -0.000000000033 -1144.29947628 18 1.139291640901e+03 -6.196336057478e+03 2.157527059146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499999. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.21D+02 8.01D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.66D+02 3.42D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.02D-01 7.72D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.60D-04 1.50D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D-07 3.32D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.41D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.31D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.541 -7.415 159.714 2.052 11.545 133.332 345.774 -6.451 300.523 25.959 35.506 225.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909S Thu Nov 2 06:15:31 2017 -24.27116 -18.83112 -18.82313 -18.81950 -18.79349 -18.78927 -18.78029 -18.77784 -14.03630 -10.05873 -10.05047 -10.04514 -9.99190 -9.96896 -9.96794 -9.96607 -9.96407 -9.95251 -9.92205 -9.92043 -9.91938 -1.09891 -1.03827 -1.03002 -1.02634 -0.97033 -0.95857 -0.94910 -0.94730 -0.88492 -0.79050 -0.71891 -0.70818 -0.70752 -0.67195 -0.64753 -0.59400 -0.58033 -0.57020 -0.55499 -0.53032 -0.49462 -0.48140 -0.47345 -0.47020 -0.45947 -0.45330 -0.44799 -0.44226 -0.43209 -0.42509 -0.42287 -0.41831 -0.41250 -0.40423 -0.40111 -0.39070 -0.38145 -0.37507 -0.36586 -0.35959 -0.35569 -0.35050 -0.34502 -0.34449 -0.33121 -0.31232 -0.30449 -0.29688 -0.28838 -0.28584 -0.26055 -0.25804 -0.24859 -0.24601 -0.24000 -0.21900 -0.19048 -0.07324 -0.06551 -0.06002 -0.04969 -0.04097 0.01934 0.02299 0.03027 0.04549 0.05080 0.06980 0.08325 0.09633 0.10992 0.11314 0.11869 0.12288 0.13114 0.13754 0.14149 0.14420 0.15187 0.15779 0.16300 0.17002 0.17629 0.18773 0.18977 0.20200 0.21489 0.22883 0.23337 0.24315 0.24732 0.25079 0.26387 0.26749 0.28492 0.29305 0.29369 0.29642 0.31194 0.32290 0.32378 0.33393 0.34277 0.34433 0.34894 0.36080 0.36633 0.37384 0.37835 0.38590 0.39151 0.39994 0.40823 0.41247 0.42022 0.43232 0.44221 0.45244 0.45574 0.46534 0.47162 0.47813 0.48644 0.49654 0.51492 0.52325 0.54850 0.55885 0.58565 0.59416 0.59614 0.59918 0.61282 0.61823 0.62236 0.63783 0.64769 0.65450 0.66516 0.67143 0.69425 0.70211 0.73723 0.75180 0.75746 0.76400 0.79203 0.79815 0.82818 0.83314 0.83867 0.85484 0.85976 0.86480 0.88250 0.89396 0.89894 0.91000 0.91582 0.92053 0.94328 0.94617 0.95609 0.96850 0.98924 1.00307 1.00985 1.02197 1.03532 1.06483 1.07682 1.09673 1.10813 1.14475 1.16645 1.18142 1.22175 1.26305 1.29039 1.31361 1.35156 1.40082 1.43583 1.51926 1.55683 1.56249 1.60794 1.68150 1.69193 1.70650 1.76003 1.94836 22.26961 22.35582 22.38072 22.40106 22.50176 22.56532 22.57960 22.58835 22.61005 22.64933 22.67200 22.76366 31.55263 41.43373 41.43597 41.44220 41.51384 41.51773 41.52563 41.55840 52.99600 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 F O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.207786 -0.299536 -0.406421 -0.402047 -0.232353 -0.240529 -0.415358 -0.226340 -0.199388 0.408422 -0.482178 -0.523409 0.181223 -0.495176 -0.311197 0.333172 -0.385573 0.205957 0.202071 -0.361184 0.205449 0.267520 0.279668 0.269711 0.343493 0.266402 0.255040 0.258612 0.312594 0.249967 0.386650 0.380261 0.382263 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 F O O O O O O O N C C C C C C C C C C C C -0.207786 -0.299536 -0.019771 -0.021785 -0.232353 -0.240529 -0.033096 -0.226340 -0.199388 0.408422 0.065011 0.089795 0.181223 -0.228774 -0.056157 0.333172 -0.126961 0.205957 0.202071 0.201377 0.205449 0.00000 -9.37744346e-01 2.19585062e-01 8.26093341e-01 1.81540642e+02 -7.41456062e+00 1.59713546e+02 2.05241435e+00 1.15449210e+01 1.33331714e+02 -3.9398 -0.0007 0.0002 0.0003 5.4424 8.8944 26.0678 36.8301 39.7035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0645 36.8084 39.6984 46.1249 49.8630 55.5981 58.5763 64.6386 77.3443 130.9444 159.8027 177.0759 187.4496 199.9552 222.3033 288.8945 294.1621 320.1257 348.4486 369.2251 397.6850 424.0356 459.4607 469.9310 479.5643 488.4548 497.7825 508.3092 530.1848 564.0973 589.0343 596.8415 604.0605 636.8624 642.9973 646.8944 665.5780 700.5961 736.9802 755.0696 808.7121 828.4995 846.2972 854.7091 871.8810 903.8504 935.0139 959.2114 967.6884 968.5185 990.7592 1044.3312 1047.8911 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