Gaussian 09 GINC-KIMIK2077 CBGUSER 000216983 EM64L-G09RevD.01 21-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 255.23156099999983 0 1 AuxInfo=1/0/N:10,16,8,6,15,13,14,11,12,7,5,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.4,15.1/rA:35SS1P4OCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17332.inp" -scrdir="/scratch/" chk=000216983.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 000216983 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 32 32 31 16 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 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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 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 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 16 3 4 5 7 9 17 18 7 8 19 20 21 22 10 23 24 11 12 25 26 27 13 28 14 29 15 30 15 31 32 33 34 35 2.1036 1.8179 1.9138 1.663 1.8793 1.4541 1.4939 1.1082 1.114 1.53 1.5323 1.11 1.1085 1.1032 1.1063 1.5265 1.1079 1.1083 1.4049 1.4047 1.0964 1.0966 1.096 1.3971 1.0904 1.3972 1.0883 1.3984 1.0892 1.3982 1.0887 1.0878 1.0978 1.0982 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 1 1 1 2 2 4 3 3 3 3 9 9 17 7 7 7 8 8 19 4 4 4 6 6 21 6 6 6 10 10 23 5 5 11 8 8 8 25 25 26 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 33 33 34 1 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 2 4 5 4 5 5 7 9 17 18 17 18 18 8 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 11 12 12 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35 103.4468 119.3195 105.0399 100.8908 105.8764 117.943 106.5772 120.0866 107.672 111.5641 108.8763 111.919 111.3767 105.4335 111.342 109.202 109.6307 110.8517 110.9253 104.6707 102.1196 110.8326 109.3956 111.8172 111.8633 110.5233 111.3554 110.0799 110.0123 109.6215 109.6012 106.0295 120.3518 120.0765 119.5658 111.6968 111.649 111.2242 107.2234 107.4172 107.39 120.0072 120.4244 119.5609 120.0606 120.381 119.5571 120.3284 119.6749 119.9962 120.2799 119.7537 119.9662 119.757 120.1065 120.1362 112.199 107.1388 112.279 108.6139 108.3742 108.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 16 16 16 3 3 3 1 2 5 1 1 1 2 2 2 4 4 4 3 3 3 3 3 17 17 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 12 12 5 5 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 16 16 16 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 4 5 33 34 35 7 7 7 9 17 18 9 17 18 9 17 18 6 21 22 11 12 11 12 11 12 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -31.4992 86.9115 -162.4456 -65.4289 175.4535 56.9226 51.4603 178.5869 -55.0452 76.138 -47.0358 -162.9828 -55.6616 -178.8355 65.2176 -174.4119 62.4142 -53.5327 172.8211 53.5844 -68.5325 84.2565 -96.6266 -152.787 26.3299 -35.041 144.0758 176.7645 -64.6954 59.883 54.0296 172.5697 -62.852 -60.1099 58.4302 -176.9915 179.8986 58.1074 -58.3821 -58.3192 179.8896 63.4 57.5166 -64.2746 179.2359 -60.0724 59.9796 179.9201 61.9845 -177.9635 -58.023 177.9699 -61.9781 57.9624 179.5211 -1.4729 0.3998 179.4058 -179.4236 0.9883 -0.2998 -179.8879 -0.3147 179.4187 -179.3293 0.4041 0.1136 -179.7369 179.7051 -0.1454 0.1263 179.9121 -179.6061 0.1796 -0.0255 -179.8112 179.8246 0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 10731 NPrTT= 51111 LenC2= 9222 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.05D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00226 0.00304 0.00315 0.00365 0.00430 0.00524 0.00701 0.00973 0.01556 0.02043 0.02071 0.02083 0.02103 0.02111 0.02116 0.02120 0.02121 0.03588 0.03605 0.04049 0.04845 0.04856 0.05457 0.05511 0.05553 0.05564 0.05692 0.06932 0.08217 0.08290 0.09066 0.09440 0.09794 0.10232 0.11071 0.11917 0.12124 0.12193 0.12972 0.13347 0.13433 0.15974 0.15988 0.16000 0.16000 0.16000 0.16002 0.16017 0.16036 0.16148 0.16878 0.17497 0.19242 0.19635 0.20850 0.21627 0.21830 0.21918 0.22001 0.22022 0.22668 0.23241 0.23649 0.24918 0.25108 0.27240 0.29286 0.29726 0.30001 0.32222 0.32622 0.32776 0.32803 0.32816 0.32837 0.32973 0.33286 0.33401 0.33591 0.33944 0.33998 0.34069 0.34111 0.34278 0.34781 0.34913 0.34974 0.35045 0.35130 0.36591 0.39453 0.41509 0.41638 0.43039 0.45094 0.45776 0.45942 0.47479 RFO step: Lambda=-5.97668012D-08. 1 2 3 0.00209450 0.00000196 0.00000000 0.00000105 0.00000064 0.00000064 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 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4.40769 3.56323 3.90152 3.32771 3.60867 2.80920 2.85123 2.08663 2.08709 2.89292 2.92453 2.09066 2.09153 2.09933 2.09392 2.91789 2.09608 2.09555 2.68214 2.68149 2.09009 2.09003 2.08859 2.66777 2.07108 2.66844 2.07154 2.67279 2.07019 2.67274 2.07048 2.07068 2.07660 2.07841 2.09314 1.72906 2.02073 1.86294 1.78749 1.92688 2.05299 1.78947 2.10364 1.99929 1.83527 1.80340 1.95672 1.96136 1.89672 1.95473 1.89799 1.90168 1.92209 1.91901 1.86601 1.85588 1.91740 1.90640 1.93349 1.94935 1.90082 1.95795 1.91237 1.91178 1.90987 1.91118 1.85801 2.09916 2.10639 2.07764 1.93727 1.93679 1.94336 1.87892 1.88252 1.88239 2.10268 2.08735 2.09310 2.10299 2.08813 2.09203 2.09697 2.09069 2.09552 2.09653 2.09117 2.09549 2.08952 2.09699 2.09668 1.91139 1.87127 1.89477 1.94423 1.92581 1.91495 -0.26482 1.88776 -2.52185 -1.86846 2.30290 0.23525 0.58938 2.79919 -1.28278 1.31456 -0.84153 -2.82936 -0.92224 -3.07833 1.21703 -3.03917 1.08793 -0.89990 -2.97973 1.21028 -0.87363 1.49647 -1.64583 -2.69717 0.44371 -0.55472 2.58617 -3.12810 -1.04540 1.07689 1.02683 3.10953 -1.05136 -1.00118 1.08152 -3.07938 3.13421 1.00931 -1.02284 -1.03458 3.12371 1.09156 1.01725 -1.10764 -3.13980 -1.05216 1.03645 3.13349 1.07416 -3.12041 -1.02337 3.10454 -1.09002 1.00701 3.13213 -0.02035 -0.00877 3.12194 -3.13147 0.01886 0.00943 -3.12343 0.00218 -3.14112 -3.12849 0.01139 -0.00350 3.13854 3.12934 -0.01181 0.00386 -3.13956 -3.13601 0.00376 -0.00321 3.14021 3.13794 -0.00183 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 -0.00032 -0.00020 -0.00021 -0.00004 -0.00004 0.00007 0.00010 -0.00002 0.00000 0.00001 -0.00007 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 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-0.00029 -0.00031 -0.00030 -0.00030 -0.00005 0.00003 -0.00002 0.00006 0.00007 -0.00004 0.00004 -0.00007 0.00000 0.00003 -0.00007 -0.00005 -0.00004 -0.00009 0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00007 0.00007 -0.00001 0.00005 0.00018 0.00016 -0.00002 0.00007 -0.00002 0.00001 -0.00001 -0.00007 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00017 0.00003 -0.00008 0.00001 0.00001 -0.00001 0.00003 -0.00026 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00006 -0.00011 0.00012 -0.00004 0.00007 0.00003 -0.00003 0.00009 0.00006 -0.00003 0.00000 -0.00008 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00009 -0.00009 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00000 0.00002 -0.00001 0.00002 0.00004 0.00005 0.00003 -0.00015 -0.00006 -0.00003 0.00018 -0.00038 -0.00006 0.00011 0.00003 -0.00013 0.00002 0.00005 -0.00010 -0.00004 0.00003 0.00000 0.00009 0.00002 0.00003 0.00014 -0.00006 -0.00015 0.00008 -0.00005 0.00004 0.00006 -0.00008 0.00002 0.00001 -0.00005 0.00004 -0.00006 0.00002 0.00012 -0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00011 -0.00001 -0.00001 -0.00006 -0.00006 0.00025 0.00023 0.00038 -0.00081 -0.00089 -0.00088 0.00121 0.00126 0.00130 -0.00081 -0.00070 -0.00080 -0.00073 -0.00061 -0.00072 -0.00077 -0.00065 -0.00076 -0.00244 -0.00236 -0.00236 -0.00136 -0.00131 -0.00136 -0.00131 -0.00138 -0.00133 -0.00098 -0.00087 -0.00098 -0.00090 -0.00079 -0.00090 -0.00092 -0.00081 -0.00092 0.00091 0.00082 0.00089 0.00080 0.00071 0.00079 0.00088 0.00079 0.00087 -0.00031 -0.00033 -0.00038 -0.00020 -0.00021 -0.00027 -0.00025 -0.00026 -0.00031 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00000 0.00007 0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 4.40737 3.56307 3.90149 3.32783 3.60860 2.80933 2.85131 2.08662 2.08707 2.89286 2.92451 2.09066 2.09152 2.09935 2.09393 2.91789 2.09608 2.09554 2.68215 2.68147 2.09009 2.09004 2.08859 2.66777 2.07107 2.66845 2.07155 2.67280 2.07019 2.67273 2.07048 2.07069 2.07662 2.07841 2.09316 1.72910 2.02077 1.86297 1.78734 1.92682 2.05295 1.78966 2.10327 1.99923 1.83538 1.80343 1.95659 1.96138 1.89676 1.95463 1.89795 1.90171 1.92209 1.91910 1.86603 1.85592 1.91754 1.90634 1.93334 1.94944 1.90077 1.95798 1.91244 1.91170 1.90989 1.91119 1.85796 2.09920 2.10633 2.07766 1.93738 1.93671 1.94333 1.87890 1.88253 1.88240 2.10265 2.08738 2.09310 2.10300 2.08814 2.09202 2.09699 2.09068 2.09552 2.09651 2.09116 2.09551 2.08952 2.09699 2.09667 1.91142 1.87139 1.89476 1.94422 1.92575 1.91490 -0.26457 1.88799 -2.52146 -1.86927 2.30202 0.23437 0.59060 2.80044 -1.28148 1.31375 -0.84223 -2.83016 -0.92297 -3.07894 1.21631 -3.03994 1.08728 -0.90066 -2.98217 1.20792 -0.87598 1.49511 -1.64714 -2.69853 0.44241 -0.55610 2.58484 -3.12908 -1.04627 1.07591 1.02593 3.10875 -1.05226 -1.00210 1.08071 -3.08030 3.13512 1.01014 -1.02195 -1.03378 3.12443 1.09234 1.01813 -1.10685 -3.13893 -1.05248 1.03613 3.13311 1.07396 -3.12062 -1.02364 3.10430 -1.09028 1.00670 3.13212 -0.02035 -0.00883 3.12188 -3.13145 0.01886 0.00949 -3.12338 0.00221 -3.14113 -3.12846 0.01138 -0.00354 3.13849 3.12931 -0.01184 0.00386 -3.13957 -3.13598 0.00378 -0.00320 3.14023 3.13795 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.007771 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993199e-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 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 3 16 3 4 5 7 9 17 18 7 8 19 20 21 22 10 23 24 11 12 25 26 27 13 28 14 29 15 30 15 31 32 33 34 35 2.3325 1.8856 2.0646 1.7609 1.9096 1.4866 1.5088 1.1042 1.1044 1.5309 1.5476 1.1063 1.1068 1.1109 1.1081 1.5441 1.1092 1.1089 1.4193 1.419 1.106 1.106 1.1052 1.4117 1.096 1.4121 1.0962 1.4144 1.0955 1.4144 1.0956 1.0958 1.0989 1.0998 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 1 1 1 2 2 4 3 3 3 3 9 9 17 7 7 7 8 8 19 4 4 4 6 6 21 6 6 6 10 10 23 5 5 11 8 8 8 25 25 26 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 33 33 34 1 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 2 4 5 4 5 5 7 9 17 18 17 18 18 8 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 11 12 12 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35 99.0677 115.779 106.7386 102.4157 110.402 117.6275 102.5293 120.5298 114.5509 105.1531 103.327 112.1118 112.3778 108.6739 111.9978 108.7468 108.9583 110.1275 109.9513 106.9147 106.3343 109.8589 109.2287 110.7807 111.6898 108.9088 112.1821 109.571 109.5367 109.4274 109.5024 106.4561 120.273 120.6872 119.0398 110.9973 110.9702 111.3461 107.6544 107.8607 107.853 120.4749 119.5962 119.926 120.4926 119.6409 119.8646 120.1476 119.7878 120.0645 120.1221 119.815 120.063 119.7207 120.1485 120.1307 109.5149 107.2161 108.5625 111.396 110.3407 109.7187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 16 16 16 3 3 3 1 2 5 1 1 1 2 2 2 4 4 4 3 3 3 3 3 17 17 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 12 12 5 5 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 16 16 16 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 4 5 33 34 35 7 7 7 9 17 18 9 17 18 9 17 18 6 21 22 11 12 11 12 11 12 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 -15.1729 108.1607 -144.4913 -107.0546 131.9466 13.4787 33.7692 160.3816 -73.498 75.3187 -48.2161 -162.1102 -52.8407 -176.3755 69.7304 -174.1314 62.3338 -51.5604 -170.7259 69.344 -50.0552 85.7415 -94.299 -154.5366 25.4229 -31.7831 148.1764 -179.2269 -59.8969 61.7012 58.8332 178.1632 -60.2387 -57.3636 61.9664 -176.4355 179.5767 57.8294 -58.6046 -59.2771 178.9756 62.5415 58.2841 -63.4631 -179.8972 -60.2846 59.3844 179.5359 61.5448 -178.7862 -58.6347 177.8772 -62.4538 57.6977 179.4577 -1.1659 -0.5025 178.8739 -179.42 1.0806 0.54 -178.9594 0.1252 -179.9731 -179.2492 0.6526 -0.2002 179.825 179.298 -0.6767 0.2212 -179.8833 -179.6803 0.2152 -0.1838 179.9206 179.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.23156099999983 AuxInfo=1/0/N:10,16,8,6,15,13,14,11,12,7,5,9,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.4,15.1/rA:35SS1P4OCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.468589 0.000000 2.103647 1.913848 0.000000 3.001062 2.858255 1.662974 0.000000 3.074230 3.250423 1.879280 2.842613 0.000000 4.752867 5.098938 3.922524 2.321517 4.565739 0.000000 3.340020 4.254673 2.702616 1.454054 3.286957 1.530029 0.000000 5.675438 6.561598 5.204062 3.719660 5.594721 1.532300 2.528912 0.000000 3.512653 3.549639 2.732763 4.118611 1.493914 6.025654 4.700701 7.064457 0.000000 7.070699 7.570082 6.443300 4.845028 6.905172 2.526207 3.885920 1.526508 8.393256 0.000000 4.584872 3.538505 3.455192 4.839058 2.515280 6.842561 5.669583 8.012718 1.404906 9.230670 0.000000 3.540040 4.558322 3.584709 5.004242 2.511642 6.821372 5.369517 7.700063 1.404707 9.127535 2.427857 0.000000 5.453863 4.528801 4.654054 6.145347 3.796778 8.203869 6.979700 9.359376 2.426661 10.606630 1.397054 2.796740 0.000000 4.615285 5.362112 4.751823 6.276665 3.794845 8.186818 6.739771 9.094502 2.427224 10.517663 2.797811 1.397151 2.418947 0.000000 5.471365 5.353413 5.198371 6.768095 4.299677 8.801772 7.444225 9.845143 2.805811 11.193314 2.424923 2.424251 1.398391 1.398199 0.000000 1.817907 3.588261 3.083619 3.761465 4.588713 5.486990 4.372620 6.499380 4.896753 7.719384 5.670429 4.977880 6.399164 5.798601 6.460609 0.000000 3.103481 4.187960 2.508115 3.115211 1.108184 4.399636 3.047584 5.163183 2.166992 6.562412 3.405131 2.667351 4.562323 4.043851 4.820180 4.828992 0.000000 4.061643 3.509002 2.475306 3.003469 1.113951 4.461518 3.465766 5.514348 2.164676 6.681415 2.701461 3.372871 4.064902 4.537388 4.816623 5.465973 1.768047 0.000000 4.890045 5.006588 4.126149 2.492171 5.157620 1.109965 2.165673 2.188782 6.543204 2.777558 7.282731 7.353521 8.616725 8.677194 9.243638 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1.03292 1.25699 1.14063 0.27901 0.45313 0.38210 1.17421 0.81412 0.70324 0.84132 0.89422 0.86689 0.94481 0.12179 0.17541 0.28787 1.17428 0.81421 0.72661 0.60713 0.85490 0.92432 0.88614 0.04713 0.19074 0.12944 1.17441 0.81413 0.74753 0.61592 0.84824 0.91066 0.82965 0.05105 0.15483 0.09896 1.17427 0.81432 0.72437 0.59772 0.86782 0.91027 0.88644 0.06638 0.16757 0.14352 1.17435 0.81397 0.75237 0.36318 0.87886 0.79517 0.92984 -0.18853 0.18895 -0.17967 1.17422 0.81436 0.72676 0.67356 0.88450 0.92337 0.91171 0.15233 0.23008 0.20609 1.17438 0.81402 0.75565 0.52884 0.92520 0.76536 0.93228 0.03240 0.24059 0.17658 1.17438 0.81401 0.75500 0.52843 0.92940 0.76855 0.92646 0.06336 0.23649 0.16309 1.17438 0.81412 0.75645 0.50683 0.92595 0.76205 0.93421 0.03667 0.23093 0.08494 1.17438 0.81412 0.75620 0.50519 0.92183 0.76483 0.93619 0.01205 0.24065 0.10621 1.17439 0.81414 0.75608 0.52258 0.94177 0.76296 0.91543 0.14804 0.23482 -0.02892 1.17421 0.81439 0.72505 0.81531 0.97018 0.79690 0.95818 0.25068 0.11257 0.21949 0.50401 0.22406 0.49931 0.20442 0.50944 0.27403 0.51109 0.27764 0.52023 0.28195 0.51288 0.26526 0.51461 0.29217 0.51416 0.28984 0.51446 0.26932 0.51426 0.26912 0.51505 0.26545 0.51689 0.23231 0.51925 0.24251 0.51907 0.24943 0.51954 0.25054 0.51955 0.24730 0.50699 0.21434 0.50541 0.22682 0.50151 0.20360 1.0130 -1.2161 3.1363 3.5131 -109.6843 -114.8918 -123.7660 -1.0303 3.2110 6.9564 6.4297 1.2223 -7.6520 -1.0303 3.2110 6.9564 -90.9139 -43.1000 24.2929 0.8991 -25.1868 8.7373 -39.2335 -39.5182 16.8543 -3.0978 -6264.8128 -1291.9261 -1004.4525 112.8346 11.2965 123.1677 47.8818 -13.2509 14.3492 -1402.9258 -1226.0731 -402.1099 14.9554 6.4302 45.0022 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 0 255.23156099999983 AuxInfo=1/0/N:10,8,6,15,13,14,11,12,7,5,9,4,3,2;16,1/E:(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.1;2.1/rA:35S1S1POCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727127 0.000000 2.332452 2.064595 0.000000 3.302596 3.146156 1.760949 0.000000 3.316971 3.400847 1.909626 2.864723 0.000000 4.854905 5.457733 4.094225 2.415261 4.856701 0.000000 3.469303 4.530201 2.823187 1.486563 3.513648 1.530869 0.000000 5.667463 6.900519 5.360298 3.818604 5.917212 1.547595 2.552146 0.000000 3.836309 3.795295 2.884005 4.248534 1.508804 6.340684 4.951983 7.377872 0.000000 7.095419 7.972967 6.646523 4.980225 7.272370 2.565861 3.928037 1.544081 8.762782 0.000000 4.951495 3.836940 3.648335 5.013208 2.539708 7.235169 5.966163 8.407357 1.419327 9.701516 0.000000 3.832610 4.793924 3.739420 5.153624 2.544659 7.079791 5.592803 7.932904 1.418983 9.405925 2.446070 0.000000 5.850489 4.856366 4.886138 6.365981 3.838663 8.606682 7.291923 9.748499 2.457610 11.074995 1.411723 2.824217 0.000000 4.940290 5.643811 4.955174 6.477688 3.842346 8.476930 6.990198 9.342777 2.457833 10.817378 2.824599 1.412075 2.446300 0.000000 5.850298 5.674608 5.435748 7.000282 4.350666 9.160325 7.737877 10.169670 2.841894 11.584612 2.449294 2.449265 1.414378 1.414355 0.000000 1.885578 3.561564 3.222113 4.255304 4.673496 5.874955 4.740645 6.814184 4.964461 8.075440 5.738070 5.026654 6.466956 5.845755 6.519541 0.000000 3.221491 4.281517 2.443009 3.007889 1.104197 4.555289 3.154449 5.373351 2.179443 6.803610 3.432589 2.701089 4.608739 4.093406 4.874934 4.886549 0.000000 4.255480 3.589325 2.416354 2.880313 1.104439 4.752607 3.648886 5.887578 2.182910 7.109190 2.722530 3.419163 4.106513 4.598359 4.875125 5.511420 1.794428 0.000000 4.962606 5.296021 4.256002 2.626113 5.387110 1.106330 2.157813 2.190287 6.818399 2.812873 7.635597 7.586411 8.991565 8.950369 9.583328 5.636056 5.235150 5.325987 0.000000 5.545289 5.557145 4.350830 2.617138 4.894040 1.106791 2.160895 2.188371 6.397243 2.802480 7.144534 7.293608 8.548764 8.674144 9.233556 6.579504 4.701576 4.539753 1.778052 0.000000 3.782264 5.039134 3.143815 2.136823 3.180756 2.187341 1.110916 2.813589 4.615201 4.245619 5.708126 5.186618 7.014939 6.597883 7.398992 5.337880 2.565538 3.277691 3.090707 2.524255 0.000000 2.830082 4.715092 2.982987 2.126645 3.888548 2.196627 1.108052 2.840608 5.172102 4.273638 6.297845 5.581913 7.533440 6.946551 7.817878 4.079205 3.448641 4.296443 2.521532 3.097884 1.805471 0.000000 5.870176 7.265176 5.552038 4.127570 5.745003 2.185267 2.782121 1.109196 7.177080 2.180326 8.250986 7.669428 9.568310 9.071872 9.936911 7.249558 5.064716 5.687039 3.103467 2.545270 2.584588 3.170393 0.000000 5.335901 7.073539 5.486621 4.138849 6.179928 2.184614 2.787597 1.108915 7.565286 2.181087 8.688730 7.960678 9.975679 9.348796 10.274066 6.416242 5.574376 6.339693 2.540877 3.101784 3.149214 2.621927 1.776761 0.000000 7.622611 8.092398 6.853280 5.127280 7.337719 2.833188 4.251163 2.198037 8.844338 1.106026 9.677685 9.604876 11.073386 11.010154 11.683338 8.643602 6.937281 7.009796 3.180508 2.617649 4.459525 4.832931 2.542465 3.107247 0.000000 7.214331 7.911100 6.793845 5.129003 7.680122 2.825656 4.250391 2.197671 9.159439 1.105996 10.049677 9.837532 11.423635 11.237908 11.968877 7.949616 7.316767 7.545916 2.620842 3.155094 4.808187 4.487941 3.106695 2.548981 1.785635 0.000000 7.775881 8.966299 7.537132 5.931534 8.070245 3.531009 4.747172 2.201844 9.539036 1.105235 10.548570 10.080478 11.901572 11.489072 12.333464 8.815881 7.494254 7.955142 3.826259 3.821695 4.938360 4.967446 2.528567 2.523668 1.787366 1.787255 0.000000 5.365957 3.506204 3.633724 4.782654 2.743747 7.004885 5.893636 8.279497 2.179940 9.462974 1.095967 3.439567 2.176659 3.920498 3.441500 6.051592 3.764484 2.530409 7.355490 6.779722 5.714091 6.371664 8.179172 8.669803 9.343057 9.770645 10.370882 0.000000 3.368042 5.194580 3.796219 5.042169 2.752900 6.717990 5.203810 7.402016 2.180315 8.917931 3.440162 1.096210 3.920368 2.176516 3.441340 4.799250 2.490783 3.742970 7.265763 7.057080 4.750251 5.049805 7.103480 7.324206 9.209430 9.380278 9.508663 4.346262 0.000000 6.787235 5.297380 5.653884 7.084433 4.713143 9.359666 8.118704 10.570012 3.447619 11.838221 2.174784 3.919704 1.095497 3.440308 2.180148 7.244896 5.561293 4.810641 9.701080 9.221329 7.881807 8.421956 10.416328 10.852296 11.774023 12.157190 12.704527 2.502735 5.015841 0.000000 5.349897 6.539831 5.760348 7.262624 4.718607 9.147076 7.632796 9.897592 3.448049 11.407175 3.920242 2.175518 3.440445 1.095648 2.180236 6.237956 4.791396 5.545353 9.633603 9.427283 7.213454 7.472163 9.594439 9.810605 11.668213 11.845862 12.010797 5.016131 2.502718 4.347755 0.000000 6.788051 6.587529 6.485205 8.078461 5.446412 10.251022 8.821864 11.252887 3.937650 12.675092 3.442427 3.442395 2.181266 2.181055 1.095759 7.330115 5.950505 5.950208 10.660742 10.328038 8.482571 8.870977 11.011982 11.336157 12.778237 13.056166 13.416224 4.346665 4.346333 2.513533 2.513266 0.000000 2.479376 4.174096 3.826637 4.459723 5.431121 5.700969 4.776037 6.538347 5.912020 7.692295 6.721139 6.013691 7.521057 6.896959 7.604809 1.098891 5.551005 6.198504 5.309807 6.506568 5.520705 4.000367 7.103297 6.035995 8.347098 7.450916 8.396053 6.957761 5.694199 8.289535 7.262485 8.426110 0.000000 2.447999 4.291491 4.036531 5.244070 5.226079 6.886040 5.681089 7.751406 5.235381 9.055330 5.978905 5.039411 6.490269 5.637476 6.339851 1.099850 5.419254 6.156296 6.696084 7.602595 6.169556 4.973700 8.123497 7.293724 9.652302 8.957982 9.746894 6.438603 4.804212 7.270735 5.873720 7.033161 1.816333 0.000000 2.472248 2.649634 2.914455 4.070964 4.492979 5.958926 4.883910 7.092644 4.737257 8.288580 5.271385 5.045829 6.013325 5.817472 6.264628 1.107644 4.944730 5.201530 5.662525 6.516541 5.522677 4.441262 7.558346 6.844873 8.744117 8.125997 9.126062 5.441931 5.049557 6.674777 6.360198 7.075713 1.811249 1.805165 0.000000 0.5950922 0.1732706 0.1665359 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= 211 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 51111 LenC2= 9096 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.15D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1679.83428752234 -1679.87314381997 -0.038856297626 -1680.17687489653 -0.303731076565 -1680.21609436661 -0.039219470078 -1680.26247039141 -0.046376024804 -1680.26402153400 -0.001551142588 -1680.26426292511 -0.000241391114 -1680.26429988743 -0.000036962314 -1680.26430126092 -0.000001373496 -1680.26426074323 0.000040517692 -1680.26426101840 -0.000000275164 -1680.26426119116 -0.000000172761 -1680.26426164484 -0.000000453681 -1680.26426166019 -0.000000015346 -1680.26426166114 -0.000000000954 -1680.26426166130 -0.000000000161 -1680.26426166134 -0.000000000041 -1680.26426166130 0.000000000040 -1680.26426166 18 1.675363211896e+03 -6.964066698954e+03 2.109382597086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98561095e-01 -4.78460743e-01 1.23391208e+00 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 16 16 15 8 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 1 1 1 1 1 1 -0.008203643 0.005587072 0.055049540 -0.030776947 0.037051720 -0.065461078 -0.005265806 -0.038420791 0.015185693 0.029935338 -0.008288442 -0.007233626 0.003413014 -0.014263566 0.000013869 0.001360260 -0.001374947 0.003037862 0.016593322 0.001895024 -0.008251589 0.000800012 -0.000567977 0.002219029 -0.000167373 -0.009425303 0.003472020 0.005679382 -0.002246694 0.001493735 0.002050965 -0.001309252 -0.006325785 0.001548721 0.000294223 0.003939539 -0.005889764 -0.000346743 -0.009086457 -0.004262517 0.002298669 0.009823138 -0.009424194 0.001636622 0.000126126 0.003069852 0.024349165 -0.010129326 0.000396645 0.007041862 -0.000813366 0.001649499 0.009232503 -0.000483911 -0.001277241 -0.000097918 0.003954920 -0.001487109 -0.001503354 0.002749302 0.000092903 -0.003222957 0.003034531 -0.000122802 -0.001932518 0.002384664 -0.000697913 -0.000896043 -0.000057258 -0.000288037 0.000852962 0.000054348 -0.001719786 -0.004068932 -0.004563405 0.001509311 0.005777410 -0.001952984 0.004821891 -0.002586810 0.003673962 0.002640557 -0.000695832 -0.002317281 0.003689373 0.000016582 0.003712789 -0.002497695 -0.000409808 -0.003595120 -0.002145378 0.000709514 0.004308060 -0.005406962 0.000646412 0.000345470 0.002251768 -0.001259245 -0.000638976 -0.000534099 -0.000972453 0.003368954 -0.001335548 -0.003500153 -0.001037388 0.065461078 0.011862295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1680.30035960746 -1680.30043085652 -0.000071249061 -1680.30039311966 0.000037736854 -1680.30039068332 0.000002436342 -1680.30039428001 -0.000003596689 -1680.30039423302 0.000000046985 -1680.30039434345 -0.000000110424 -1680.30039434490 -0.000000001452 -1680.30039434536 -0.000000000457 -1680.30039434537 -0.000000000009 -1680.30039434537 -0.000000000007 -1680.30039435 11 1.674107353595e+03 -6.847476057137e+03 2.051871875468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 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 -88.095173 -88.055905 -76.460682 -18.786765 -9.954060 -9.938653 -9.928633 -9.921182 -9.911578 -9.911001 -9.910570 -9.910399 -9.909867 -9.900428 -9.897470 -9.886181 -7.695154 -7.656457 -6.433178 -5.718076 -5.714328 -5.704536 -5.682642 -5.669842 -5.668348 -4.650292 -4.649581 -4.647373 -0.932438 -0.786226 -0.737845 -0.721093 -0.708563 -0.679137 -0.677167 -0.648480 -0.633569 -0.585096 -0.571048 -0.551503 -0.539229 -0.525860 -0.502276 -0.464594 -0.437513 -0.436719 -0.429119 -0.415450 -0.399621 -0.393444 -0.387570 -0.383257 -0.379224 -0.378421 -0.370901 -0.356285 -0.350753 -0.340226 -0.325539 -0.319313 -0.315400 -0.311659 -0.303505 -0.299355 -0.295322 -0.286938 -0.273072 -0.245442 -0.231101 -0.223191 -0.217586 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10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74110 1.22727 0.97866 1.00835 1.07469 0.88573 1.81056 1.79028 1.79252 0.20975 0.21225 0.21317 0.84445 0.59223 0.59986 0.99181 0.40946 0.64191 0.74113 1.22722 0.97891 1.00878 1.08189 0.92663 1.80331 1.79896 1.79080 0.21105 0.21161 0.21322 0.74819 0.69427 0.58679 0.86639 0.75960 0.56752 0.74240 1.22706 0.95728 1.02431 0.99769 0.68054 1.82660 1.83098 1.82925 0.16695 0.16481 0.16482 0.50661 0.57595 0.55240 0.38837 0.41518 0.53214 1.13252 0.85930 0.94370 0.96488 1.01730 1.25195 1.10263 0.32575 0.46303 0.39306 1.17426 0.81411 0.70818 0.85786 0.88739 0.84825 0.94863 0.12465 0.17839 0.30220 1.17429 0.81423 0.72731 0.60721 0.84724 0.92837 0.88771 0.04077 0.19634 0.12740 1.17446 0.81414 0.74774 0.61930 0.82743 0.93332 0.80779 0.05563 0.16289 0.09997 1.17430 0.81433 0.72433 0.60741 0.85733 0.91219 0.88102 0.06591 0.16805 0.14410 1.17439 0.81404 0.75403 0.37767 0.87191 0.78838 0.92233 -0.19661 0.19588 -0.22163 1.17426 0.81438 0.72552 0.68396 0.87251 0.91847 0.90939 0.14628 0.22780 0.20955 1.17441 0.81405 0.75547 0.55023 0.91755 0.75703 0.93088 0.03553 0.24348 0.17675 1.17441 0.81404 0.75508 0.54752 0.92550 0.75829 0.92165 0.08699 0.24137 0.14300 1.17442 0.81415 0.75653 0.51784 0.92052 0.75552 0.92800 0.04627 0.23790 0.07065 1.17442 0.81415 0.75630 0.51725 0.91288 0.75774 0.93354 0.00040 0.24382 0.11438 1.17443 0.81417 0.75651 0.53355 0.93682 0.75356 0.90899 0.14279 0.24025 -0.02639 1.17429 0.81437 0.72602 0.82598 0.95874 0.77419 0.95380 0.24274 0.12557 0.22263 0.50623 0.21990 0.50315 0.19170 0.51103 0.27341 0.51137 0.28005 0.51637 0.29353 0.51057 0.26323 0.51377 0.29395 0.51357 0.28951 0.51060 0.27676 0.51051 0.27548 0.51099 0.27155 0.51460 0.24191 0.51509 0.24788 0.51572 0.25523 0.51586 0.25639 0.51571 0.25415 0.50805 0.22404 0.50617 0.22458 0.49437 0.21333 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 35 S S P O 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 H H H H H H -0.024060 -0.216286 0.416658 -0.454110 -0.843921 -0.350873 -0.242662 -0.348977 0.519621 -0.682127 -0.355381 -0.367867 -0.221805 -0.224875 -0.234695 -0.818332 0.273863 0.305160 0.215567 0.208582 0.190100 0.226202 0.192283 0.196916 0.212642 0.214010 0.217459 0.243491 0.237025 0.229051 0.227746 0.230143 0.267909 0.269249 0.292293 0.00000 1.78991262e-01 -6.62650798e-01 1.13048510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4550 -1.6843 2.8734 3.3616 -106.5580 -117.4370 -124.4385 -1.9901 3.0639 6.0932 9.5865 -1.2925 -8.2940 -1.9901 3.0639 6.0932 -94.9395 -60.1767 27.5312 -1.4173 -33.0362 13.5129 -46.6238 -45.4138 17.9100 -4.9619 -6650.8381 -1437.3332 -1101.9805 141.1183 10.7283 153.4994 68.4793 -16.3970 28.1755 -1509.9290 -1323.0077 -446.7488 19.8489 0.9750 53.0397 0 -1680.3003943 8.375E-9 1.391E-5 7.1273441,-0.9609557,-6.1663884,-1.479573,2.2779607,4.5301553 C01 [X(C12H19O1P1S2)] 0.1789913 -0.6626508 1.1304851 @ -0.000009869 0.000017966 -0.000021067 0.000008584 -0.000005745 0.000015212 -0.000021060 0.000011531 0.000018435 0.000020680 0.000042295 -0.000052672 0.000006930 0.000018275 -0.000011341 -0.000010872 -0.000015581 -0.000018804 0.000049016 -0.000010721 0.000027791 -0.000004398 0.000005407 0.000014871 -0.000013096 -0.000009343 0.000008609 0.000003848 -0.000010317 0.000000625 0.000002482 0.000016267 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AuxInfo=1/0/N:10,8,6,15,13,14,11,12,7,5,9,4,3,2;16,1/E:(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.1;2.1/rA:35S1S1POCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216983 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19OPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.23156099999983 0 1 AuxInfo=1/0/N:10,8,6,15,13,14,11,12,7,5,9,4,3,2;16,1/E:(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.1;2.1/rA:35S1S1POCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18126.inp" -scrdir="/scratch/" chk=000216983-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 000216983 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 32 32 31 16 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 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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 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| 0.000106 0.000036 0.107362 0.029199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.697382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.1964450488 222 496 222 73 73 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 35 35 35 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 0 255.23156099999983 AuxInfo=1/0/N:10,8,6,15,13,14,11,12,7,5,9,4,3,2;16,1/E:(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.1;2.1/rA:35S1S1POCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.727128 0.000000 2.332451 2.064595 0.000000 3.302596 3.146156 1.760949 0.000000 3.316971 3.400847 1.909626 2.864722 0.000000 4.854905 5.457733 4.094225 2.415261 4.856701 0.000000 3.469303 4.530201 2.823188 1.486563 3.513648 1.530869 0.000000 5.667464 6.900519 5.360298 3.818604 5.917212 1.547595 2.552146 0.000000 3.836309 3.795295 2.884004 4.248533 1.508804 6.340684 4.951983 7.377871 0.000000 7.095419 7.972966 6.646522 4.980225 7.272369 2.565861 3.928037 1.544080 8.762781 0.000000 4.951495 3.836940 3.648335 5.013208 2.539707 7.235169 5.966163 8.407357 1.419326 9.701515 0.000000 3.832610 4.793924 3.739420 5.153624 2.544660 7.079791 5.592804 7.932905 1.418983 9.405925 2.446069 0.000000 5.850489 4.856365 4.886138 6.365980 3.838662 8.606681 7.291922 9.748499 2.457609 11.074994 1.411723 2.824216 0.000000 4.940291 5.643811 4.955174 6.477687 3.842347 8.476930 6.990198 9.342777 2.457833 10.817377 2.824598 1.412075 2.446299 0.000000 5.850298 5.674607 5.435748 7.000282 4.350666 9.160325 7.737877 10.169670 2.841894 11.584612 2.449294 2.449264 1.414378 1.414355 0.000000 1.885578 3.561564 3.222112 4.255304 4.673497 5.874955 4.740645 6.814185 4.964461 8.075439 5.738070 5.026654 6.466955 5.845755 6.519541 0.000000 3.221492 4.281516 2.443008 3.007888 1.104197 4.555288 3.154449 5.373351 2.179443 6.803609 3.432589 2.701090 4.608739 4.093406 4.874934 4.886548 0.000000 4.255480 3.589325 2.416355 2.880313 1.104438 4.752606 3.648886 5.887577 2.182910 7.109189 2.722530 3.419163 4.106513 4.598359 4.875126 5.511420 1.794427 0.000000 4.962606 5.296021 4.256003 2.626113 5.387110 1.106330 2.157813 2.190287 6.818399 2.812873 7.635597 7.586412 8.991565 8.950370 9.583328 5.636056 5.235150 5.325987 0.000000 5.545290 5.557146 4.350831 2.617138 4.894040 1.106791 2.160895 2.188371 6.397243 2.802480 7.144534 7.293608 8.548764 8.674145 9.233556 6.579504 4.701576 4.539753 1.778053 0.000000 3.782265 5.039134 3.143815 2.136823 3.180756 2.187340 1.110916 2.813589 4.615201 4.245618 5.708126 5.186618 7.014938 6.597883 7.398992 5.337880 2.565538 3.277691 3.090707 2.524255 0.000000 2.830082 4.715093 2.982988 2.126645 3.888549 2.196627 1.108053 2.840608 5.172102 4.273637 6.297845 5.581914 7.533440 6.946552 7.817878 4.079205 3.448641 4.296443 2.521532 3.097884 1.805472 0.000000 5.870176 7.265176 5.552038 4.127570 5.745003 2.185267 2.782121 1.109196 7.177079 2.180326 8.250986 7.669428 9.568309 9.071872 9.936910 7.249558 5.064716 5.687038 3.103467 2.545270 2.584588 3.170393 0.000000 5.335901 7.073539 5.486621 4.138849 6.179928 2.184614 2.787597 1.108915 7.565286 2.181087 8.688730 7.960678 9.975679 9.348797 10.274066 6.416242 5.574376 6.339693 2.540878 3.101784 3.149214 2.621927 1.776761 0.000000 7.622612 8.092399 6.853281 5.127281 7.337719 2.833189 4.251164 2.198037 8.844338 1.106027 9.677686 9.604877 11.073385 11.010154 11.683339 8.643603 6.937281 7.009796 3.180509 2.617649 4.459525 4.832931 2.542466 3.107247 0.000000 7.214331 7.911100 6.793845 5.129003 7.680122 2.825656 4.250390 2.197671 9.159439 1.105996 10.049677 9.837533 11.423635 11.237909 11.968877 7.949616 7.316767 7.545916 2.620842 3.155094 4.808187 4.487941 3.106695 2.548981 1.785635 0.000000 7.775882 8.966299 7.537132 5.931534 8.070245 3.531009 4.747172 2.201844 9.539036 1.105236 10.548570 10.080478 11.901572 11.489073 12.333465 8.815881 7.494254 7.955142 3.826260 3.821696 4.938360 4.967446 2.528568 2.523668 1.787367 1.787255 0.000000 5.365957 3.506204 3.633724 4.782653 2.743747 7.004885 5.893635 8.279497 2.179940 9.462973 1.095968 3.439567 2.176659 3.920498 3.441501 6.051592 3.764484 2.530409 7.355490 6.779722 5.714091 6.371664 8.179172 8.669803 9.343057 9.770644 10.370882 0.000000 3.368043 5.194580 3.796219 5.042169 2.752901 6.717990 5.203811 7.402016 2.180315 8.917931 3.440162 1.096210 3.920368 2.176516 3.441339 4.799250 2.490784 3.742970 7.265763 7.057081 4.750252 5.049805 7.103480 7.324207 9.209431 9.380278 9.508664 4.346263 0.000000 6.787236 5.297380 5.653885 7.084434 4.713143 9.359666 8.118705 10.570013 3.447620 11.838221 2.174785 3.919704 1.095498 3.440308 2.180149 7.244896 5.561293 4.810642 9.701080 9.221330 7.881808 8.421957 10.416329 10.852297 11.774024 12.157190 12.704528 2.502736 5.015842 0.000000 5.349897 6.539831 5.760347 7.262624 4.718607 9.147076 7.632797 9.897593 3.448050 11.407175 3.920241 2.175518 3.440445 1.095648 2.180236 6.237956 4.791396 5.545354 9.633604 9.427283 7.213455 7.472164 9.594439 9.810605 11.668214 11.845863 12.010798 5.016131 2.502718 4.347755 0.000000 6.788051 6.587529 6.485205 8.078461 5.446413 10.251022 8.821865 11.252887 3.937650 12.675092 3.442428 3.442395 2.181266 2.181055 1.095759 7.330115 5.950505 5.950208 10.660742 10.328039 8.482571 8.870978 11.011982 11.336158 12.778237 13.056166 13.416225 4.346666 4.346334 2.513534 2.513266 0.000000 2.479375 4.174096 3.826637 4.459723 5.431121 5.700968 4.776036 6.538347 5.912019 7.692294 6.721139 6.013691 7.521057 6.896959 7.604809 1.098891 5.551004 6.198504 5.309807 6.506569 5.520705 4.000366 7.103296 6.035994 8.347099 7.450916 8.396053 6.957761 5.694199 8.289535 7.262484 8.426110 0.000000 2.447999 4.291492 4.036531 5.244070 5.226080 6.886040 5.681089 7.751407 5.235381 9.055330 5.978905 5.039411 6.490270 5.637477 6.339852 1.099850 5.419254 6.156296 6.696084 7.602596 6.169556 4.973700 8.123497 7.293724 9.652302 8.957983 9.746894 6.438603 4.804213 7.270736 5.873720 7.033161 1.816333 0.000000 2.472248 2.649634 2.914454 4.070963 4.492980 5.958925 4.883909 7.092644 4.737257 8.288579 5.271386 5.045829 6.013325 5.817473 6.264628 1.107643 4.944730 5.201530 5.662524 6.516541 5.522677 4.441262 7.558346 6.844872 8.744117 8.125996 9.126062 5.441931 5.049558 6.674778 6.360198 7.075713 1.811249 1.805166 0.000000 C12H19OPS2 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 0 255.23156099999983 AuxInfo=1/0/N:10,8,6,15,13,14,11,12,7,5,9,4,3,2;16,1/E:(5,6)(7,8);/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.1;2.1/rA:35S1S1POCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s6;s5;s8;s9;s9;s11;s12;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5950922 0.1732706 0.1665359 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= 10731 NPrTT= 51111 LenC2= 9096 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.15D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1679.86809799197 -1679.79700828335 0.071089708614 -1680.14104248083 -0.344034197477 -1680.20361608365 -0.062573602821 -1680.29773212299 -0.094116039339 -1680.29933721689 -0.001605093895 -1680.30020229166 -0.000865074776 -1680.30039345515 -0.000191163492 -1680.30041810830 -0.000024653148 -1680.30041141341 0.000006694892 -1680.30040966986 0.000001743548 -1680.30041203680 -0.000002366943 -1680.30041221011 -0.000000173302 -1680.30041231622 -0.000000106116 -1680.30041232240 -0.000000006179 -1680.30041232259 -0.000000000190 -1680.30041232258 0.000000000006 -1680.30041232258 0.000000000000 -1680.30041232 18 1.674107201132e+03 -6.847475732847e+03 2.051871674343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922981. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.37D+02 1.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.26D+02 2.69D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.44D+00 1.48D-01. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.51D-04 1.83D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.68D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.02D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.45D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.960 2.634 160.385 6.994 -3.116 191.528 386.601 25.756 280.556 38.020 5.143 483.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198.200S 2017-11-21T17:12:05.000+01:00 -88.09518 -88.05592 -76.46070 -18.78676 -9.95405 -9.93866 -9.92863 -9.92118 -9.91157 -9.91100 -9.91057 -9.91040 -9.90987 -9.90043 -9.89747 -9.88618 -7.69516 -7.65647 -6.43319 -5.71808 -5.71433 -5.70454 -5.68266 -5.66986 -5.66836 -4.65030 -4.64959 -4.64738 -0.93243 -0.78622 -0.73785 -0.72109 -0.70856 -0.67914 -0.67717 -0.64848 -0.63357 -0.58510 -0.57104 -0.55150 -0.53923 -0.52586 -0.50228 -0.46459 -0.43751 -0.43672 -0.42912 -0.41545 -0.39962 -0.39344 -0.38757 -0.38326 -0.37923 -0.37842 -0.37090 -0.35628 -0.35075 -0.34023 -0.32554 -0.31931 -0.31540 -0.31166 -0.30351 -0.29935 -0.29532 -0.28694 -0.27307 -0.24544 -0.23110 -0.22319 -0.21759 -0.20761 -0.20081 -0.09380 -0.05003 -0.04190 -0.02539 -0.02094 0.00105 0.04699 0.07078 0.07406 0.08877 0.09352 0.09991 0.11313 0.12250 0.12653 0.13145 0.13426 0.13776 0.14543 0.15212 0.15274 0.15937 0.16259 0.16359 0.16566 0.17310 0.17477 0.18922 0.19603 0.20412 0.20655 0.22697 0.23263 0.24032 0.24669 0.24936 0.25112 0.25964 0.26458 0.26573 0.27325 0.27896 0.29145 0.29507 0.29949 0.30616 0.32001 0.32971 0.33452 0.34031 0.34744 0.35546 0.35772 0.36571 0.37082 0.38571 0.39099 0.39814 0.40331 0.41492 0.42594 0.43283 0.44487 0.44515 0.46331 0.47439 0.48290 0.49372 0.50147 0.50732 0.52850 0.55297 0.56757 0.58502 0.59881 0.61674 0.62337 0.63628 0.64553 0.66073 0.67356 0.69178 0.71031 0.71471 0.72667 0.76146 0.77109 0.82366 0.83904 0.85759 0.89422 0.90101 0.90695 0.91225 0.94145 0.95171 0.97234 0.98649 0.99004 1.01341 1.02032 1.03171 1.04191 1.06089 1.07776 1.08188 1.09335 1.10686 1.11799 1.13538 1.14267 1.15697 1.17417 1.19070 1.22457 1.22687 1.31157 1.31963 1.39185 1.48393 1.59731 4.65537 4.69475 4.74167 5.12805 5.15125 5.16430 5.17494 5.21356 5.23919 6.30293 7.31724 7.36676 22.30863 22.47310 22.52292 22.53714 22.54789 22.57476 22.61039 22.63333 22.65471 22.65910 22.67106 22.76999 41.47299 166.67760 191.51250 191.58930 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 35 S S P O 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 H H H H H H -0.023999 -0.216186 0.416308 -0.454049 -0.843901 -0.350814 -0.242620 -0.348914 0.519598 -0.682169 -0.355410 -0.367747 -0.221824 -0.224866 -0.234727 -0.818304 0.273875 0.305162 0.215550 0.208552 0.190075 0.226212 0.192263 0.196894 0.212648 0.214017 0.217466 0.243493 0.237008 0.229058 0.227736 0.230158 0.267913 0.269237 0.292306 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 S S P O C C C C C C C C C C C C -0.023999 -0.216186 0.416308 -0.454049 -0.264863 0.073288 0.173666 0.040244 0.519598 -0.038038 -0.111917 -0.130739 0.007233 0.002870 -0.004569 0.011151 0.00000 -2.31705572e-01 -6.50198290e-01 -1.12820939e+00 2.47959636e+02 2.63384916e+00 1.60385382e+02 6.99448707e+00 -3.11622890e+00 1.91528066e+02 -10.0480 -2.3779 -0.0025 -0.0024 0.0017 3.8621 12.8310 14.4561 21.2002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6871 13.5529 21.0739 29.8557 39.2188 63.1949 65.3136 98.1484 109.1680 122.6218 128.3992 148.7882 151.2873 175.2657 200.9852 213.5752 240.8936 284.6752 293.1030 332.0353 334.4293 373.8327 401.8998 426.1960 467.3821 550.1632 565.6884 616.7047 647.7597 660.8241 678.9592 698.6457 741.6655 776.5213 805.2679 809.8950 847.0730 870.6066 899.1961 921.7863 930.1709 935.0734 973.5811 974.8271 989.7778 994.8222 996.8234 1027.3422 1036.0155 1077.4984 1079.4408 1115.5834 1139.8506 1146.8406 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