Gaussian 09 GINC-KIMIK2063 CBGUSER 000267766 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7288.inp" -scrdir="/scratch/" chk=000267766.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 000267766 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 15 8 15 14 18 14 15 16 17 7 8 12 10 14 11 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.6588 1.4208 1.3786 1.3831 1.4524 1.2108 1.3545 1.4793 1.4817 1.4077 1.4114 1.485 1.4062 1.4847 1.3906 1.3993 1.4063 1.4924 1.0939 1.0896 1.0986 1.1053 1.1034 1.1015 1.0981 1.0992 1.1037 1.1081 1.1038 1.1085 1.0999 1.108 1.0941 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 15 16 7 7 8 6 6 10 2 2 6 10 10 11 7 7 9 8 8 9 6 6 6 21 21 22 9 9 9 24 24 25 3 3 4 1 1 2 5 5 5 27 27 28 5 5 5 30 30 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 18 16 17 17 8 12 12 10 14 14 6 11 11 11 13 13 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 7 7 2 5 5 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.8873 116.3047 122.9477 119.4091 117.6282 115.8724 123.4557 120.668 121.0868 120.2359 118.6771 118.0627 117.3634 124.2907 119.1549 121.0234 119.8184 121.1384 118.7939 120.0639 118.4497 120.2861 121.26 112.3182 112.4013 110.5511 107.4089 107.1441 106.7058 110.8059 112.8301 111.6977 106.9237 107.2038 107.0745 120.532 109.6434 129.8219 122.2543 126.2255 111.5202 110.5539 111.095 110.6867 107.7438 108.9363 107.7197 110.6076 110.9818 110.7629 108.5842 107.1213 108.6662 109.3856 109.8247 102.505 110.6545 112.1832 111.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 18 18 14 14 14 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 14 14 6 6 10 10 2 2 6 6 11 11 13 13 10 10 13 13 10 10 10 11 11 11 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 15 15 14 14 18 18 18 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 11 1 5 4 7 33 34 35 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 32 10 14 10 14 2 11 2 11 21 22 23 21 22 23 9 19 9 19 3 4 3 4 9 20 9 20 7 19 7 19 8 20 8 20 24 25 26 24 25 26 95.4391 -90.4077 2.085 -177.9481 0.0095 -179.4423 65.3743 -56.2497 -175.4146 179.4572 -0.5082 0.9 -179.0653 121.9981 2.4269 -117.2014 -59.4205 -178.9917 61.3799 -58.5307 -179.1193 60.0846 122.8359 2.2473 -118.5488 0.8427 -179.0023 -178.4441 1.7108 172.6779 -1.0354 -8.0138 178.2729 -155.8809 -34.6144 84.5021 24.8651 146.1316 -94.7519 -0.3774 178.911 179.47 -1.2415 -154.6008 26.014 25.5504 -153.8348 -173.0437 7.7028 0.7099 -178.5436 0.0129 -179.2666 179.3523 0.0728 -0.1632 179.0827 -179.5108 -0.2649 -112.5102 7.3469 128.0356 66.8249 -173.318 -52.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 210 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= 53729 LenC2= 9421 LenP2D= 29783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.19D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00090 0.00162 0.00304 0.00514 0.00759 0.00853 0.01077 0.01536 0.01591 0.01836 0.01942 0.01951 0.02029 0.02069 0.02089 0.02153 0.02194 0.02367 0.02595 0.06039 0.06474 0.06793 0.07206 0.07237 0.07276 0.07293 0.07381 0.07427 0.07460 0.10111 0.10588 0.14516 0.15218 0.15586 0.15692 0.15931 0.15976 0.16001 0.16004 0.16007 0.16023 0.16025 0.16074 0.16080 0.16137 0.16146 0.16315 0.16430 0.19703 0.21401 0.23486 0.24107 0.24559 0.24945 0.25014 0.25249 0.25628 0.26483 0.27632 0.28543 0.30935 0.32660 0.32753 0.32784 0.32952 0.33215 0.33269 0.33287 0.33385 0.33552 0.33618 0.33741 0.33792 0.33927 0.34013 0.34232 0.34264 0.34325 0.34452 0.34519 0.34867 0.34986 0.36967 0.37776 0.38120 0.40642 0.41174 0.43416 0.43963 0.44803 0.45404 0.46049 0.46808 0.48509 0.53082 0.60484 0.63897 0.91823 RFO step: Lambda=-1.03647660D-07. 1 2 3 0.00256006 0.00000364 0.00000000 0.00000191 0.00000018 0.00000018 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 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 3.22695 2.70320 2.67406 2.65877 2.79483 2.37678 2.58898 2.79357 2.78955 2.70982 2.67877 2.86334 2.68755 2.82055 2.65553 2.66486 2.67371 2.86781 2.06531 2.06879 2.07922 2.08590 2.08499 2.09057 2.08454 2.08969 2.09080 2.07282 2.09005 2.08661 2.08280 2.08697 2.08500 2.08461 2.07729 2.11004 2.00894 2.16320 2.07198 2.04796 2.01869 2.16543 2.09905 2.10840 2.10049 2.07429 2.05386 2.06659 2.15960 2.05536 2.12138 2.10643 2.12802 2.06165 2.09352 2.09617 2.07906 2.10793 1.92674 1.94204 1.93633 1.90657 1.90777 1.84231 1.93792 1.94349 1.94538 1.88069 1.86993 1.88325 2.11299 1.95251 2.21768 2.17571 2.18545 1.92191 1.92356 1.91553 1.91878 1.90418 1.89669 1.90483 1.93155 1.89408 1.93191 1.91525 1.87561 1.91551 1.92711 1.92730 1.82803 1.90114 1.93954 1.94026 2.03323 -1.19023 -0.09250 3.06482 -0.00053 -3.13936 1.06691 -1.03668 -3.12695 3.14010 -0.01733 -0.01260 3.11315 2.05409 -0.04344 -2.13878 -1.07654 3.10912 1.01378 -1.02314 -3.12567 1.05444 2.10808 0.00555 -2.09753 0.01380 -3.12431 -3.12412 0.02096 3.04611 -0.00888 -0.09901 3.12919 3.10579 -1.05744 0.98816 -0.03197 2.08799 -2.14960 -0.00618 3.13614 3.13197 -0.00889 -3.10727 0.03729 0.03775 -3.10088 -3.05855 0.09180 -0.00416 -3.13698 -0.00717 3.13368 3.12926 -0.01308 0.01219 -3.13832 -3.12429 0.00839 -2.00385 0.09188 2.19594 1.13243 -3.05502 -0.95096 -0.00002 -0.00007 0.00005 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00008 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00008 -0.00016 0.00017 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00007 0.00002 0.00005 -0.00020 0.00007 0.00013 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00007 -0.00008 0.00010 -0.00003 -0.00012 -0.00001 0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00001 0.00001 0.00005 -0.00003 0.00253 0.00243 -0.00095 -0.00085 0.00018 0.00014 -0.00163 -0.00163 -0.00156 0.00019 0.00009 -0.00025 -0.00035 -0.00189 -0.00192 -0.00190 -0.00145 -0.00148 -0.00146 0.00028 0.00029 0.00028 -0.00013 -0.00013 -0.00014 0.00022 0.00034 0.00017 0.00029 -0.00032 -0.00022 -0.00027 -0.00017 -0.00191 -0.00219 -0.00199 -0.00196 -0.00224 -0.00204 -0.00009 -0.00001 -0.00020 -0.00012 -0.00011 -0.00015 0.00000 -0.00004 0.00018 0.00014 0.00007 0.00003 -0.00007 -0.00015 -0.00001 -0.00009 0.00008 0.00012 0.00002 0.00006 -0.00014 -0.00014 -0.00014 -0.00008 -0.00007 -0.00008 -0.00003 -0.00022 0.00012 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00008 0.00009 0.00004 0.00001 0.00024 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00008 0.00014 0.00008 -0.00010 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00017 -0.00012 0.00002 0.00003 -0.00005 -0.00005 0.00008 -0.00004 0.00005 0.00006 -0.00012 0.00006 0.00002 -0.00012 -0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00005 -0.00010 0.00005 0.00005 -0.00002 0.00005 -0.00003 -0.00006 0.00002 0.00006 0.00002 -0.00004 0.00000 0.00013 0.00000 -0.00008 -0.00004 -0.00002 0.00001 0.00005 0.00001 0.00006 -0.00001 -0.00002 -0.00010 0.00088 0.00130 -0.00020 -0.00008 0.00003 -0.00001 -0.00064 -0.00068 -0.00060 0.00079 0.00066 0.00015 0.00003 0.00087 0.00087 0.00082 0.00150 0.00150 0.00144 -0.00237 -0.00239 -0.00236 -0.00296 -0.00299 -0.00295 -0.00021 -0.00027 0.00001 -0.00005 0.00053 0.00008 0.00033 -0.00013 0.00033 0.00036 0.00034 0.00056 0.00058 0.00057 0.00019 0.00017 0.00025 0.00023 0.00001 -0.00004 -0.00005 -0.00010 -0.00038 -0.00033 0.00007 0.00011 -0.00003 -0.00001 -0.00021 -0.00018 -0.00009 -0.00014 0.00008 0.00003 0.00100 0.00096 0.00100 0.00082 0.00078 0.00082 -0.00002 -0.00031 0.00017 -0.00007 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00008 0.00011 0.00005 0.00001 0.00030 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00008 -0.00008 0.00015 0.00007 -0.00004 -0.00004 0.00003 0.00006 -0.00009 -0.00018 0.00034 -0.00013 0.00003 0.00004 -0.00007 -0.00006 0.00010 -0.00004 0.00006 0.00011 -0.00018 0.00000 0.00004 -0.00007 -0.00022 0.00009 0.00016 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00005 -0.00006 0.00000 0.00006 -0.00001 0.00012 -0.00011 0.00004 0.00000 -0.00006 0.00000 -0.00004 0.00006 0.00015 -0.00001 -0.00010 -0.00005 -0.00002 0.00003 0.00008 -0.00004 0.00005 0.00000 0.00003 -0.00013 0.00342 0.00373 -0.00115 -0.00093 0.00021 0.00013 -0.00228 -0.00231 -0.00217 0.00098 0.00076 -0.00010 -0.00032 -0.00102 -0.00105 -0.00108 0.00005 0.00002 -0.00002 -0.00208 -0.00211 -0.00208 -0.00309 -0.00312 -0.00309 0.00002 0.00007 0.00018 0.00024 0.00022 -0.00013 0.00006 -0.00030 -0.00158 -0.00184 -0.00165 -0.00140 -0.00166 -0.00147 0.00010 0.00016 0.00005 0.00011 -0.00010 -0.00019 -0.00005 -0.00014 -0.00019 -0.00019 0.00014 0.00014 -0.00010 -0.00016 -0.00021 -0.00027 -0.00001 -0.00002 0.00009 0.00009 0.00086 0.00082 0.00086 0.00074 0.00070 0.00074 3.22693 2.70289 2.67423 2.65870 2.79483 2.37676 2.58899 2.79353 2.78960 2.70973 2.67888 2.86339 2.68756 2.82085 2.65552 2.66486 2.67374 2.86784 2.06528 2.06881 2.07925 2.08588 2.08494 2.09059 2.08455 2.08969 2.09082 2.07281 2.09003 2.08664 2.08280 2.08692 2.08501 2.08464 2.07730 2.11008 2.00891 2.16312 2.07190 2.04811 2.01877 2.16539 2.09902 2.10844 2.10055 2.07419 2.05367 2.06692 2.15947 2.05539 2.12142 2.10636 2.12796 2.06175 2.09348 2.09623 2.07917 2.10775 1.92674 1.94209 1.93627 1.90635 1.90786 1.84248 1.93787 1.94344 1.94539 1.88071 1.86995 1.88330 2.11293 1.95252 2.21773 2.17570 2.18556 1.92180 1.92360 1.91553 1.91872 1.90419 1.89665 1.90489 1.93170 1.89407 1.93181 1.91520 1.87559 1.91554 1.92719 1.92726 1.82808 1.90115 1.93957 1.94013 2.03665 -1.18650 -0.09365 3.06389 -0.00031 -3.13922 1.06463 -1.03899 -3.12912 3.14108 -0.01657 -0.01270 3.11283 2.05307 -0.04449 -2.13986 -1.07649 3.10914 1.01376 -1.02522 -3.12778 1.05236 2.10499 0.00243 -2.10062 0.01381 -3.12424 -3.12394 0.02120 3.04633 -0.00901 -0.09895 3.12889 3.10421 -1.05928 0.98651 -0.03337 2.08633 -2.15108 -0.00608 3.13630 3.13202 -0.00878 -3.10737 0.03710 0.03770 -3.10102 -3.05875 0.09161 -0.00402 -3.13684 -0.00728 3.13351 3.12905 -0.01335 0.01217 -3.13833 -3.12420 0.00848 -2.00299 0.09270 2.19680 1.13318 -3.05432 -0.95022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.009968 0.002560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.187791e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 15 8 15 14 18 14 15 16 17 7 8 12 10 14 11 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7076 1.4305 1.4151 1.407 1.479 1.2577 1.37 1.4783 1.4762 1.434 1.4175 1.5152 1.4222 1.4926 1.4052 1.4102 1.4149 1.5176 1.0929 1.0948 1.1003 1.1038 1.1033 1.1063 1.1031 1.1058 1.1064 1.0969 1.106 1.1042 1.1022 1.1044 1.1033 1.1031 1.0993 -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 = 0.0001|-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 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 8 14 15 15 16 7 7 8 6 6 10 2 2 6 10 10 11 7 7 9 8 8 9 6 6 6 21 21 22 9 9 9 24 24 25 3 3 4 1 1 2 5 5 5 27 27 28 5 5 5 30 30 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 18 16 17 17 8 12 12 10 14 14 6 11 11 11 13 13 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 7 7 2 5 5 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.8964 115.1039 123.942 118.7157 117.3394 115.6627 124.0702 120.2668 120.8027 120.3492 118.8478 117.6772 118.4066 123.7362 117.7636 121.5461 120.6896 121.9265 118.1238 119.9497 120.1016 119.1212 120.7752 110.3942 111.271 110.9437 109.2385 109.307 105.5569 111.0345 111.3536 111.462 107.7556 107.1391 107.9021 121.0656 111.8707 127.0635 124.6592 125.2168 110.1172 110.2119 109.7518 109.9378 109.1015 108.6722 109.139 110.6698 108.5228 110.6902 109.7358 107.4647 109.7509 110.4152 110.4262 104.7386 108.9274 111.1275 111.1686 -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|-DE/DX = 0.0|-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 15 15 8 8 18 18 14 14 14 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 14 14 6 6 10 10 2 2 6 6 11 11 13 13 10 10 13 13 10 10 10 11 11 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 15 15 14 14 18 18 18 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 6 11 1 5 4 7 33 34 35 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 32 10 14 10 14 2 11 2 11 21 22 23 21 22 23 9 19 9 19 3 4 3 4 9 20 9 20 7 19 7 19 8 20 8 20 24 25 26 24 25 116.4957 -68.1951 -5.3001 175.6011 -0.0301 -179.8718 61.1295 -59.3976 -179.1612 179.9144 -0.9929 -0.722 178.3706 117.6906 -2.4891 -122.5432 -61.681 178.1392 58.0852 -58.6216 -179.0879 60.4147 120.7841 0.3177 -120.1796 0.7905 -179.0097 -178.999 1.2008 174.5291 -0.5088 -5.6728 179.2893 177.9487 -60.5869 56.6171 -1.8316 119.6328 -123.1632 -0.3543 179.6875 179.4488 -0.5094 -178.0332 2.1367 2.1627 -177.6674 -175.2423 5.26 -0.2383 -179.7359 -0.411 179.5464 179.2934 -0.7492 0.6983 -179.8124 -179.0088 0.4804 -114.8123 5.2644 125.8181 64.8836 -175.0397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663302 0.000000 6.340307 5.992201 0.000000 6.197410 5.343959 2.253987 0.000000 2.691082 2.259459 7.910222 7.119779 0.000000 3.550344 2.428451 3.620147 3.020846 4.392840 0.000000 4.511032 3.685676 2.344722 2.443889 5.727123 1.407691 0.000000 2.887325 1.420820 4.700010 4.401461 3.559493 1.411356 2.389023 0.000000 4.415933 3.685401 4.064652 4.843793 5.714940 2.856596 2.443399 2.403056 0.000000 4.869229 4.165839 2.684477 3.613759 6.272490 2.450093 1.406153 2.750453 1.399287 0.000000 3.414447 2.401832 4.915077 5.169275 4.364224 2.477333 2.811632 1.390605 1.406292 2.419294 0.000000 3.876755 2.842824 4.259350 2.910068 4.274292 1.485027 2.547901 2.517005 4.340696 3.832081 3.821145 0.000000 5.430834 4.907862 4.978326 6.120795 6.789229 4.348885 3.814007 3.773365 1.492365 2.517474 2.508382 5.832744 0.000000 5.621986 4.931944 1.383094 1.210790 6.846552 2.508109 1.484655 3.767567 3.785362 2.486982 4.295687 2.974548 5.002443 0.000000 1.658823 1.378613 6.672527 6.110277 1.354480 3.255834 4.511849 2.372700 4.476524 4.997593 3.189202 3.424528 5.604958 5.695286 0.000000 4.063141 2.665071 8.503135 7.470620 1.479268 4.884416 6.239891 4.083802 6.262481 6.816962 4.900466 4.671481 7.331104 7.324589 2.490441 0.000000 3.062801 3.649364 8.946455 8.222859 1.481701 5.592093 6.889187 4.819238 6.850556 7.424239 5.535604 5.374463 7.843344 7.953610 2.449701 2.533085 0.000000 7.587367 7.288351 1.452374 2.654483 9.135795 4.868982 3.697394 6.059702 5.501647 4.115531 6.356886 5.221232 6.338355 2.408877 7.942401 9.702857 10.134561 0.000000 5.829262 5.259396 2.324031 3.825723 7.358096 3.429031 2.157702 3.844221 2.165245 1.093908 3.414585 4.703209 2.736677 2.667858 6.070848 7.907920 8.483585 3.625304 0.000000 3.510757 2.617041 5.974528 6.242881 4.206053 3.452530 3.900829 2.156206 2.180617 3.417211 1.089579 4.672734 2.738007 5.385101 3.203389 4.713215 5.293287 7.422096 4.330422 0.000000 3.871188 2.430114 5.312780 3.866487 3.561048 2.156715 3.429915 2.672690 4.849108 4.587934 4.053864 1.098632 6.314213 4.001058 3.003921 3.739712 4.721515 6.283300 5.541422 4.721996 0.000000 4.969481 3.802594 4.027545 2.196793 5.268687 2.162880 2.764573 3.387419 4.896038 4.141798 4.593281 1.105304 6.368770 2.676297 4.499349 5.494437 6.380951 4.759859 4.848866 5.515436 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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 0.74101 1.22741 0.97692 1.00944 1.06225 0.85195 1.80708 1.80003 1.79057 0.21006 0.21176 0.21325 0.80378 0.70350 0.58614 0.86040 0.80852 0.30493 1.13225 0.85943 0.93787 0.89691 1.01464 1.28249 1.16955 0.21087 0.44427 0.33749 1.13234 0.85933 0.94810 0.88099 1.02649 1.20531 1.20965 0.19878 0.40848 0.40687 1.13243 0.85923 0.97031 0.84512 1.26240 1.07343 1.08053 0.42540 0.23431 0.34229 1.15915 0.83119 0.82138 0.65870 0.97260 1.16268 0.95132 0.06564 0.37810 0.03487 1.17435 0.81378 0.75781 0.39525 0.91321 0.91568 0.77216 -0.07447 -0.03971 0.17098 1.17427 0.81381 0.75061 0.45266 0.90295 0.91148 0.82515 -0.10517 -0.10655 0.20689 1.17441 0.81379 0.76978 0.33854 0.75094 0.95586 0.83822 -0.03831 -0.03652 0.18377 1.17436 0.81400 0.75831 0.35242 0.91664 0.91231 0.77289 -0.31036 -0.14138 0.19275 1.17435 0.81387 0.75013 0.59391 0.95063 0.91129 0.76599 0.21834 0.18670 0.22375 1.17433 0.81393 0.75316 0.54927 0.93740 0.92111 0.78009 0.14284 0.19110 0.22608 1.17411 0.81430 0.71872 0.73390 0.95371 0.87813 0.93252 0.23252 0.16473 0.23313 1.17415 0.81430 0.72383 0.72686 0.93684 0.88834 0.92757 0.25510 0.15981 0.22291 1.17452 0.81371 0.80090 0.25324 0.84819 0.86978 0.77075 0.09228 0.12433 0.12528 1.17449 0.81416 0.78863 0.42012 0.82406 0.79333 0.91043 0.15153 0.23460 0.10990 1.17424 0.81440 0.73225 0.71037 0.97028 0.95394 0.76515 0.23196 0.21080 0.08927 1.17427 0.81439 0.73536 0.69376 0.83671 0.95258 0.89221 0.13208 0.23136 0.14871 1.17433 0.81431 0.75400 0.65874 0.77711 0.89158 0.97998 0.10834 0.14346 0.19999 0.51267 0.21416 0.51420 0.22319 0.51166 0.24789 0.50179 0.21341 0.50587 0.24266 0.50908 0.25287 0.51338 0.25726 0.51135 0.26087 0.51162 0.25376 0.50281 0.21349 0.51165 0.25271 0.50525 0.23188 0.51350 0.26640 0.50590 0.23379 0.51439 0.24845 0.51302 0.24625 0.51550 0.25367 -1.7030 1.1153 -1.6528 2.6222 -80.8986 -108.9875 -119.2107 4.7266 13.5606 -1.4757 22.1337 -5.9552 -16.1785 4.7266 13.5606 -1.4757 38.7743 57.1295 -58.2545 23.0886 -23.2149 -22.4339 30.2882 7.9547 -1.4559 -14.0792 -4658.1841 -1609.1360 -714.8102 26.9372 109.9477 66.2521 -95.9175 -24.7973 -72.8206 -1209.1714 -1074.3549 -389.7537 -65.6580 19.0930 12.3815 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 0 250.20899999999983 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768886 0.000000 7.176305 6.115076 0.000000 6.703779 5.319325 2.321147 0.000000 2.737008 2.283182 8.297563 7.314257 0.000000 4.064173 2.437093 3.738995 2.984617 4.592831 0.000000 5.000898 3.720402 2.402468 2.464249 5.920883 1.433973 0.000000 3.128080 1.430471 4.811215 4.389427 3.630299 1.417544 2.413781 0.000000 4.474166 3.737005 4.111449 4.927594 5.720865 2.902472 2.476375 2.443546 0.000000 5.155832 4.204205 2.703962 3.698947 6.370430 2.483460 1.422191 2.776773 1.410182 0.000000 3.385845 2.435887 4.983043 5.190141 4.327239 2.489327 2.821733 1.405248 1.414867 2.418535 0.000000 4.567570 2.848852 4.431330 2.820507 4.591168 1.515213 2.605103 2.543714 4.416602 3.898747 3.861122 0.000000 5.329840 4.983337 5.019790 6.250846 6.739625 4.419953 3.871826 3.837996 1.517582 2.555575 2.548860 5.933769 0.000000 6.239192 4.972720 1.406961 1.257737 7.113278 2.539077 1.492572 3.799198 3.822556 2.509733 4.313542 3.037254 5.062639 0.000000 1.707628 1.415052 7.112472 6.335995 1.370028 3.512481 4.746650 2.475361 4.487991 5.120143 3.141850 3.802707 5.553165 6.001280 0.000000 4.121376 2.684176 8.636119 7.481101 1.478295 4.922564 6.291174 4.101459 6.287103 6.848509 4.911780 4.725508 7.361120 7.394788 2.514757 0.000000 3.065709 3.669432 9.511636 8.535843 1.476169 5.874127 7.166637 4.911410 6.838400 7.559555 5.470499 5.829002 7.728367 8.349044 2.449372 2.523656 0.000000 8.470840 7.396569 1.478958 2.696191 9.540791 4.968621 3.759345 6.165014 5.588298 4.182191 6.442077 5.351686 6.437184 2.435670 8.398952 9.820076 10.748297 0.000000 6.122904 5.296577 2.275254 3.936903 7.458287 3.458085 2.163896 3.869409 2.173002 1.092914 3.416572 4.766124 2.771545 2.679632 6.195365 7.935234 8.627465 3.666607 0.000000 3.213815 2.637797 6.051139 6.264118 4.044210 3.462115 3.915960 2.161150 2.187563 3.422897 1.094756 4.704659 2.773640 5.408048 3.002923 4.695253 5.052367 7.517880 4.340710 0.000000 4.128691 2.334444 5.497109 3.905259 3.682190 2.160649 3.496225 2.620479 4.881660 4.643007 4.025407 1.100275 6.366756 4.116386 3.120908 3.754658 4.897141 6.450760 5.606472 4.664561 0.000000 5.606929 3.573200 4.403289 2.560638 5.331074 2.174344 2.943084 3.274132 4.945334 4.281644 4.515916 1.103811 6.443561 3.029155 4.683550 5.191502 6.635454 5.149205 5.036792 5.385937 1.797041 0.000000 4.813637 3.668361 4.340141 2.553022 5.200862 2.169875 2.913029 3.290404 4.928696 4.251390 4.521258 1.103328 6.419530 2.989308 4.366591 5.503081 6.277112 5.088324 4.997354 5.398883 1.797411 1.757550 0.000000 5.005550 5.245461 5.681202 6.868362 6.744172 4.917810 4.489676 4.213701 2.175343 3.253834 2.903913 6.396962 1.106283 5.702980 5.539499 7.553389 7.554929 7.085386 3.489885 2.895777 6.746000 7.047396 6.788757 0.000000 6.271847 5.876511 4.673888 6.265943 7.747115 4.933758 4.084908 4.619518 2.176916 2.664700 3.464583 6.433806 1.103089 5.021004 6.529155 8.334143 8.765966 5.987576 2.421746 3.840179 7.009951 6.849229 6.837809 1.784646 0.000000 5.731561 5.147819 5.799155 6.933250 6.796834 4.937666 4.546815 4.183296 2.180347 3.320606 2.842030 6.422737 1.105816 5.783275 5.750277 7.283704 7.801563 7.208767 3.590416 2.772585 6.757488 6.857389 7.049006 1.779807 1.785932 0.000000 4.729406 3.415977 9.092506 7.690460 2.130646 5.405400 6.823017 4.810966 7.130802 7.548137 5.788743 4.897992 8.295259 7.778340 3.218676 1.106402 2.819526 10.176164 8.629322 5.681738 3.835830 5.292193 5.568882 8.495497 9.235092 8.282130 0.000000 4.323731 2.179453 7.829802 6.702608 2.117663 4.202487 5.528874 3.473160 5.647723 6.116126 4.346105 4.056601 6.785299 6.602149 2.616444 1.096888 3.446242 8.999938 7.182650 4.280156 3.200300 4.388683 4.967712 7.121920 7.697829 6.691247 1.794874 0.000000 4.743313 3.476622 9.468140 8.437458 2.126892 5.799324 7.107512 4.841300 6.816285 7.523616 5.431964 5.737077 7.735374 8.279510 3.242020 1.106004 2.788732 10.695927 8.598294 5.026399 4.810254 6.155438 6.561466 7.907497 8.746394 7.513561 1.797472 1.794966 0.000000 2.963927 4.038077 9.483708 8.419248 2.132837 5.953028 7.229152 5.161775 7.117768 7.713903 5.822651 5.777104 8.071291 8.309198 2.754956 3.264456 1.104186 10.653525 8.757507 5.538458 4.864032 6.655719 6.035143 7.838788 9.063850 8.284626 3.318010 4.113173 3.742607 0.000000 4.159312 4.384274 10.356226 9.255436 2.104181 6.653900 7.998642 5.728626 7.736413 8.447866 6.339581 6.474669 8.634627 9.146271 3.349619 2.519544 1.102168 11.565918 9.529946 5.899582 5.465088 7.172210 6.970342 8.515010 9.681384 8.625756 2.559775 3.594369 2.513572 1.804417 0.000000 2.979297 4.061925 9.801323 9.064169 2.133238 6.275132 7.458243 5.156664 6.769069 7.651649 5.437461 6.466947 7.465016 8.737788 2.767484 3.261036 1.104377 11.106490 8.687670 4.840194 5.631652 7.322074 6.925444 7.172523 8.533127 7.488812 3.772416 4.096358 3.290970 1.780682 1.804741 0.000000 8.968297 7.584616 2.131447 2.688720 9.744623 5.191363 4.111107 6.441465 6.071456 4.682145 6.827780 5.403701 6.990870 2.734140 8.695644 9.860606 11.020063 1.103334 4.267494 7.906531 6.492669 4.977923 5.236923 7.742824 6.581170 7.649125 10.165459 8.977456 10.725096 10.974176 11.763821 11.448778 0.000000 8.451709 7.589578 2.131426 2.665690 9.614706 5.165509 4.104692 6.429613 6.093264 4.702847 6.836107 5.346471 7.024555 2.721539 8.480045 9.966928 10.742289 1.103126 4.306381 7.917362 6.425927 5.224630 4.863231 7.556703 6.648463 7.875027 10.238718 9.220536 10.906860 10.535912 11.570841 11.142713 1.795501 0.000000 9.120681 8.169010 2.054968 3.765234 10.342626 5.779299 4.457054 6.862463 5.919345 4.565567 6.945757 6.324906 6.533967 3.318209 9.150598 10.669642 11.537384 1.099255 3.816312 7.983757 7.416816 6.165802 6.090090 7.164750 5.915417 7.311104 11.090322 9.845001 11.506286 11.462378 12.390180 11.820648 1.816600 1.816874 0.000000 0.6729156 0.1923026 0.1663714 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= 216 216 216 216 217 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 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 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 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= 53729 LenC2= 9333 LenP2D= 29411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.35D-04 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= 213 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.65655666062 -1182.67833156585 -0.021774905231 -1182.87001414918 -0.191682583336 -1182.17824514245 0.691769006737 -1182.91101592220 -0.732770779751 -1182.97734734815 -0.066331425949 -1182.97946001049 -0.002112662342 -1182.97958643410 -0.000126423609 -1182.97962592036 -0.000039486265 -1182.97963254302 -0.000006622659 -1182.97968271644 -0.000050173418 -1182.97968279374 -0.000000077303 -1182.97968301299 -0.000000219247 -1182.97968325877 -0.000000245779 -1182.97968328158 -0.000000022815 -1182.97968328278 -0.000000001196 -1182.97968328282 -0.000000000041 -1182.97968328282 -0.000000000005 -1182.97968328283 -0.000000000011 -1182.97968328 19 1.179025342365e+03 -5.694296021179e+03 1.874606242865e+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. -6.70012137e-01 4.38804886e-01 -6.50258737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002744255 -0.002362455 0.037701336 0.006284212 0.003435182 -0.014977125 0.000878039 0.016246592 0.011347078 -0.000422740 -0.059276203 -0.037241616 -0.018548667 -0.004172969 -0.009045616 -0.005770857 0.008570744 -0.005420319 0.004084217 -0.005247467 0.000931020 0.002960544 -0.002012019 -0.008045693 0.000756427 0.003442902 0.000788789 0.006149816 0.003601487 0.002215456 0.003386208 -0.000361969 -0.001166158 -0.002032212 -0.019951462 -0.008531400 0.002898791 0.011969591 0.004147805 -0.002842015 0.048455092 0.026959601 -0.011372864 -0.003109810 -0.006783929 0.004718795 0.001235649 -0.005557783 0.003206301 -0.000097646 0.005478618 0.003343219 0.002645064 0.004131416 -0.000903179 0.000128536 -0.000497686 -0.002574564 0.001759828 -0.000990995 -0.003349072 0.002154284 0.000482393 -0.001355032 0.002885801 0.002755417 -0.001064277 -0.001178595 0.002525192 -0.001813731 0.001901044 0.002824605 0.003735774 -0.001175094 0.000044996 -0.002220097 0.003043736 -0.002551049 -0.001701211 -0.001511609 0.000829511 -0.003772515 -0.001275448 0.006398440 -0.002201819 0.000583190 0.000768351 0.000563568 0.002324885 -0.001326246 0.001239725 0.000702298 -0.005050678 0.001431736 -0.001087281 -0.001164256 0.005470286 -0.003334029 -0.003929797 0.001850709 -0.005975490 0.000662184 0.006242229 -0.002956358 0.001288137 0.059276203 0.010774296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.99306361244 -1182.99314843675 -0.000084824305 -1182.99314854959 -0.000000112844 -1182.99334532200 -0.000196772413 -1182.99334315789 0.000002164110 -1182.99334650692 -0.000003349026 -1182.99334650073 0.000000006190 -1182.99334666174 -0.000000161012 -1182.99334666625 -0.000000004513 -1182.99334666742 -0.000000001167 -1182.99334666755 -0.000000000127 -1182.99334666759 -0.000000000045 -1182.99334666756 0.000000000029 -1182.99334667 13 1.178151439228e+03 -5.633714086331e+03 1.844832704158e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.031291 -18.814194 -18.800686 -18.753689 -14.055673 -10.024742 -10.024376 -9.969369 -9.946669 -9.939349 -9.935203 -9.929033 -9.925902 -9.920567 -9.912714 -9.906695 -9.893663 -9.880393 -7.633345 -5.657356 -5.649220 -5.644178 -1.001132 -0.999293 -0.922162 -0.886236 -0.791424 -0.722984 -0.712199 -0.692050 -0.669409 -0.655258 -0.643664 -0.621354 -0.596935 -0.580599 -0.556025 -0.501356 -0.497934 -0.482159 -0.447582 -0.442642 -0.434562 -0.431222 -0.425314 -0.419033 -0.398826 -0.392533 -0.382074 -0.372310 -0.371660 -0.370170 -0.365009 -0.359953 -0.357761 -0.353221 -0.344786 -0.342933 -0.329253 -0.323691 -0.318329 -0.311945 -0.297170 -0.291394 -0.252183 -0.246824 -0.225135 -0.220178 -0.212445 -0.192414 -0.178589 -0.081753 -0.045781 -0.031429 0.004878 0.043248 0.054546 0.064251 0.075240 0.091509 0.093159 0.094526 0.102447 0.105850 0.117067 0.120109 0.134986 0.142258 0.146698 0.151026 0.154701 0.159026 0.160966 0.164640 0.174356 0.177504 0.179156 0.181029 0.193277 0.195496 0.205517 0.212690 0.215404 0.224156 0.228246 0.231379 0.248261 0.248686 0.258064 0.260221 0.264986 0.265980 0.273456 0.281347 0.286765 0.290929 0.298909 0.306764 0.314771 0.320854 0.326434 0.333292 0.344389 0.362202 0.372376 0.374208 0.375992 0.381673 0.392652 0.397530 0.408611 0.416720 0.424185 0.427153 0.434812 0.448016 0.455742 0.473112 0.485928 0.494110 0.508943 0.517189 0.549856 0.559307 0.573033 0.593710 0.606792 0.618566 0.640687 0.653269 0.657223 0.675700 0.684450 0.713491 0.726684 0.731524 0.750449 0.767552 0.777868 0.787292 0.832271 0.836237 0.857728 0.859561 0.875437 0.888671 0.896310 0.914691 0.927975 0.939334 0.973100 0.988465 1.016012 1.028627 1.034648 1.043727 1.055363 1.065515 1.070757 1.071913 1.087624 1.093816 1.099227 1.116168 1.123931 1.133915 1.172322 1.183273 1.213373 1.222313 1.245154 1.280594 1.293012 1.324818 1.360775 1.404627 1.436717 1.696717 1.740279 1.752403 5.157890 5.206645 5.227974 7.423288 22.288842 22.386655 22.510865 22.516072 22.520683 22.550437 22.560821 22.622759 22.631987 22.657838 22.691456 22.724521 22.804802 31.465458 41.518682 41.538554 41.566741 191.662904 121.096110 29.115528 29.116091 29.116829 22.047230 15.960427 15.955899 15.955705 15.958541 15.957443 15.957561 15.954778 15.953599 15.955687 15.953071 15.953189 15.955901 15.955384 18.391120 17.449397 17.463753 17.469234 2.478841 2.491285 2.816625 1.982531 1.555806 1.569820 1.764370 1.722786 1.560162 1.546295 1.609349 1.943036 1.557866 1.627512 1.674116 1.682774 1.719659 1.567821 1.443184 1.358028 1.366792 1.360006 1.266255 1.277184 2.033713 1.903699 1.033391 1.306183 1.062144 1.237252 1.217214 1.290927 1.408035 1.279769 1.399584 1.410849 1.334646 1.600560 1.471518 1.500443 1.980579 1.707625 2.263953 1.950358 1.501415 2.454210 1.409465 1.795134 1.888470 1.808554 1.945531 1.724865 1.957652 2.158950 2.030617 1.957296 1.884024 1.370529 1.314694 1.213257 1.540009 1.340465 1.120667 1.348930 1.022515 1.280518 1.370933 1.314049 1.279878 1.172041 1.227119 1.436127 1.228676 1.360701 1.086127 1.212742 1.606022 1.303049 1.406410 1.757323 1.837424 1.368897 1.483636 1.376576 1.400055 1.269384 1.433840 1.416926 1.635810 1.430337 1.644210 1.768176 1.590746 1.489848 1.918526 1.537380 1.433843 1.873357 1.582545 1.611645 1.886727 2.279529 1.976877 2.193445 2.377870 2.325160 1.952068 1.940651 2.626004 1.679395 1.743760 1.716890 2.120179 2.206237 1.790877 2.346751 2.262134 2.198865 2.020359 1.710858 2.383812 2.234140 2.314877 2.982623 2.577233 3.080662 2.636712 2.309903 2.449221 2.454003 2.395427 2.655424 2.346482 2.450608 2.395528 2.630773 2.506393 2.478890 2.694399 2.746753 2.687563 3.058737 2.976271 2.936120 3.050417 2.674432 2.875259 2.933416 2.883605 2.925369 2.927908 2.731836 2.653936 2.515851 2.874161 2.612913 2.669588 2.612293 2.640676 2.690049 2.732742 2.586957 2.678190 2.848652 2.966704 2.688123 2.860485 3.079955 2.947341 2.741922 3.072093 2.842338 3.121627 3.618606 3.057080 5.086633 5.408156 5.422701 13.855516 13.925816 13.844371 29.729358 57.409589 57.392065 57.390833 57.395584 57.405967 57.399621 57.404320 57.400478 57.398423 57.395050 57.394353 57.395390 57.386034 80.071890 105.847740 105.843413 105.840095 495.146428 1.178151439228D+03 PT12928.500S Fri Mar 2 06:02:06 2018 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.031000 -0.285763 -0.276344 -0.225458 -0.035626 0.200967 0.173902 0.249518 0.558051 -0.588963 -0.489305 -0.835766 -0.829698 0.127034 -0.221261 -0.652670 -0.611428 -0.501840 0.273171 0.262607 0.240460 0.284807 0.251476 0.238044 0.229353 0.227783 0.234617 0.283697 0.235634 0.262870 0.220103 0.260302 0.237159 0.240727 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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 0.74104 1.22737 0.97743 1.00924 1.06802 0.85443 1.80862 1.79926 1.78812 0.20982 0.21208 0.21366 0.82323 0.69009 0.55414 0.90948 0.79906 0.30006 1.13227 0.85944 0.93772 0.90220 0.98537 1.28841 1.17494 0.20366 0.46671 0.36862 1.13240 0.85929 0.94979 0.89654 0.97572 1.18595 1.25335 0.17156 0.40305 0.46764 1.13252 0.85915 0.97362 0.86538 1.30496 1.04586 1.02682 0.44446 0.22148 0.38090 1.15918 0.83118 0.82361 0.65828 0.96001 1.15908 0.95822 0.06473 0.38446 0.03662 1.17441 0.81381 0.75551 0.44966 0.90214 0.90627 0.76356 -0.07156 -0.05814 0.18134 1.17432 0.81386 0.74763 0.48684 0.88929 0.90489 0.82108 -0.09086 -0.10823 0.21130 1.17443 0.81385 0.76939 0.33705 0.74811 0.94207 0.84230 -0.05872 -0.03494 0.19641 1.17440 0.81402 0.75642 0.38356 0.90979 0.90149 0.77063 -0.29846 -0.13367 0.18861 1.17438 0.81389 0.75045 0.60321 0.95194 0.90251 0.75933 0.19679 0.18936 0.23116 1.17437 0.81393 0.75394 0.55742 0.93720 0.91129 0.77274 0.14559 0.17045 0.23373 1.17416 0.81429 0.72309 0.72597 0.94635 0.86401 0.92986 0.21898 0.15211 0.23320 1.17419 0.81432 0.72287 0.73469 0.93503 0.87513 0.92415 0.25308 0.15840 0.22279 1.17462 0.81373 0.80032 0.28196 0.83936 0.86586 0.73816 0.07179 0.09213 0.17220 1.17463 0.81420 0.78545 0.46046 0.78417 0.78557 0.89584 0.15445 0.23776 0.10086 1.17425 0.81439 0.73405 0.70929 0.98701 0.94404 0.75939 0.24089 0.20146 0.08203 1.17427 0.81438 0.73700 0.69212 0.79714 0.96890 0.91860 0.10402 0.23876 0.16140 1.17437 0.81431 0.75151 0.66826 0.76359 0.88659 0.97790 0.11237 0.14647 0.20500 0.51227 0.20698 0.51166 0.22200 0.51133 0.25033 0.50509 0.24798 0.50494 0.24426 0.50688 0.25376 0.51112 0.26127 0.50842 0.26407 0.51030 0.25376 0.50677 0.20597 0.51069 0.25469 0.50660 0.22831 0.51349 0.26957 0.50681 0.23072 0.51000 0.25023 0.50977 0.24845 0.51335 0.25630 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014868 -0.319346 -0.295298 -0.255170 -0.035367 0.182998 0.149872 0.270046 0.533197 -0.573036 -0.470669 -0.782034 -0.814650 0.149869 -0.193393 -0.646797 -0.606596 -0.500367 0.280746 0.266342 0.238343 0.246937 0.250805 0.239353 0.227607 0.227508 0.235942 0.287261 0.234625 0.265091 0.216945 0.262468 0.239775 0.241783 0.230346 0.00000 -5.52922001e-01 4.62163343e-01 -1.01663285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4054 1.1747 -2.5840 3.1674 -80.4680 -111.7105 -118.2513 5.3521 13.8580 0.3753 23.0086 -8.2339 -14.7747 5.3521 13.8580 0.3753 68.2828 57.6772 -80.5434 24.4840 -29.3634 -48.4506 40.1532 1.5026 -12.5111 -5.2537 -5030.0221 -1613.6157 -715.5549 86.0957 173.1969 196.2293 -166.5751 15.6831 -158.8584 -1319.9798 -1186.6733 -376.6673 -66.5546 21.7786 46.3963 0 -1182.9933467 2.727E-9 2.46E-5 17.1063252,-6.1216884,-10.9846367,3.9791693,10.3030895,0.2789938 C01 [X(C13H17N1O3S1)] -0.552922 0.4621633 -1.0166329 @ 0.000012409 -0.000000615 -0.000025888 0.000093226 0.000029722 -0.000027609 0.000006035 -0.000030767 0.000036487 0.000025472 0.000029713 0.000015350 -0.000054975 0.000039601 -0.000044739 0.000057270 0.000028968 0.000018058 -0.000053522 0.000021381 -0.000001477 -0.000102375 -0.000021864 -0.000028810 0.000014278 0.000008744 0.000003097 0.000002306 -0.000007538 0.000011439 0.000004785 -0.000028360 -0.000005704 -0.000056249 -0.000006259 -0.000026381 -0.000006517 0.000008866 -0.000006145 0.000004732 -0.000057029 -0.000023452 -0.000028376 0.000021236 0.000065591 0.000033363 -0.000019285 0.000009668 0.000007934 0.000009051 0.000014126 -0.000016883 0.000021066 -0.000029085 -0.000008057 0.000003142 -0.000001823 -0.000006278 0.000006886 0.000005480 0.000020121 0.000004402 -0.000002231 0.000010112 -0.000004986 0.000015322 0.000019923 -0.000005283 0.000000141 0.000002689 -0.000003713 0.000009289 0.000003617 -0.000003025 0.000000938 -0.000005667 -0.000002976 0.000006143 0.000000070 -0.000002520 -0.000009292 0.000004538 -0.000001797 -0.000003755 0.000004696 -0.000004197 -0.000001226 -0.000013899 -0.000014090 -0.000003511 -0.000005078 0.000009980 -0.000009386 0.000014745 -0.000013679 -0.000005006 -0.000001167 -0.000009299 0.000012310 0.000007922 0.000001412 0.000021672 0.000008797 -0.000006886 0.000010406 250.20899999999983 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000267766 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21633.inp" -scrdir="/scratch/" chk=000267766-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 000267766 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000371 0.000064 0.108023 0.029252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.7366038124 222 512 222 71 71 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 0 250.20899999999983 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768885 0.000000 7.176305 6.115076 0.000000 6.703779 5.319325 2.321147 0.000000 2.737009 2.283182 8.297564 7.314258 0.000000 4.064173 2.437094 3.738995 2.984617 4.592831 0.000000 5.000898 3.720402 2.402469 2.464250 5.920883 1.433973 0.000000 3.128079 1.430471 4.811215 4.389428 3.630299 1.417545 2.413781 0.000000 4.474166 3.737006 4.111449 4.927595 5.720865 2.902472 2.476375 2.443546 0.000000 5.155831 4.204206 2.703962 3.698948 6.370430 2.483460 1.422192 2.776773 1.410181 0.000000 3.385844 2.435887 4.983043 5.190142 4.327239 2.489327 2.821733 1.405248 1.414868 2.418535 0.000000 4.567570 2.848852 4.431330 2.820507 4.591168 1.515212 2.605102 2.543714 4.416602 3.898747 3.861122 0.000000 5.329839 4.983337 5.019790 6.250846 6.739625 4.419953 3.871826 3.837995 1.517581 2.555574 2.548860 5.933769 0.000000 6.239191 4.972720 1.406961 1.257737 7.113278 2.539077 1.492572 3.799198 3.822557 2.509734 4.313542 3.037253 5.062639 0.000000 1.707627 1.415052 7.112472 6.335996 1.370028 3.512481 4.746650 2.475361 4.487992 5.120143 3.141850 3.802707 5.553164 6.001280 0.000000 4.121376 2.684175 8.636119 7.481102 1.478295 4.922564 6.291174 4.101459 6.287103 6.848509 4.911780 4.725508 7.361120 7.394788 2.514757 0.000000 3.065709 3.669431 9.511635 8.535843 1.476168 5.874127 7.166636 4.911410 6.838400 7.559554 5.470498 5.829002 7.728366 8.349044 2.449371 2.523656 0.000000 8.470840 7.396570 1.478958 2.696191 9.540791 4.968621 3.759344 6.165013 5.588297 4.182191 6.442077 5.351685 6.437183 2.435670 8.398952 9.820076 10.748296 0.000000 6.122903 5.296577 2.275254 3.936903 7.458288 3.458085 2.163896 3.869409 2.173002 1.092914 3.416573 4.766124 2.771545 2.679633 6.195365 7.935234 8.627465 3.666606 0.000000 3.213815 2.637797 6.051139 6.264118 4.044210 3.462114 3.915959 2.161149 2.187563 3.422896 1.094755 4.704658 2.773640 5.408048 3.002923 4.695253 5.052367 7.517879 4.340710 0.000000 4.128691 2.334444 5.497109 3.905259 3.682190 2.160649 3.496225 2.620479 4.881660 4.643006 4.025406 1.100275 6.366756 4.116386 3.120908 3.754658 4.897141 6.450760 5.606472 4.664560 0.000000 5.606929 3.573200 4.403289 2.560638 5.331075 2.174344 2.943084 3.274132 4.945334 4.281644 4.515916 1.103811 6.443561 3.029155 4.683550 5.191502 6.635454 5.149205 5.036793 5.385936 1.797041 0.000000 4.813637 3.668362 4.340141 2.553022 5.200862 2.169875 2.913028 3.290405 4.928697 4.251390 4.521258 1.103329 6.419530 2.989308 4.366591 5.503082 6.277112 5.088324 4.997353 5.398883 1.797412 1.757550 0.000000 5.005549 5.245461 5.681202 6.868363 6.744172 4.917810 4.489676 4.213701 2.175342 3.253834 2.903913 6.396962 1.106282 5.702980 5.539499 7.553388 7.554928 7.085386 3.489885 2.895777 6.746000 7.047396 6.788757 0.000000 6.271846 5.876512 4.673887 6.265943 7.747115 4.933757 4.084908 4.619517 2.176915 2.664700 3.464583 6.433805 1.103089 5.021004 6.529155 8.334143 8.765965 5.987575 2.421746 3.840179 7.009951 6.849229 6.837808 1.784646 0.000000 5.731560 5.147819 5.799155 6.933250 6.796834 4.937666 4.546815 4.183295 2.180347 3.320606 2.842029 6.422736 1.105816 5.783275 5.750277 7.283704 7.801562 7.208766 3.590416 2.772584 6.757487 6.857389 7.049005 1.779807 1.785932 0.000000 4.729406 3.415977 9.092506 7.690461 2.130646 5.405400 6.823017 4.810966 7.130802 7.548137 5.788743 4.897992 8.295259 7.778340 3.218676 1.106402 2.819526 10.176164 8.629322 5.681738 3.835830 5.292193 5.568882 8.495497 9.235092 8.282129 0.000000 4.323731 2.179453 7.829802 6.702608 2.117663 4.202487 5.528873 3.473161 5.647723 6.116126 4.346105 4.056601 6.785299 6.602149 2.616444 1.096888 3.446241 8.999937 7.182650 4.280156 3.200300 4.388683 4.967712 7.121920 7.697828 6.691247 1.794874 0.000000 4.743313 3.476621 9.468140 8.437458 2.126892 5.799324 7.107512 4.841300 6.816286 7.523616 5.431964 5.737076 7.735373 8.279510 3.242020 1.106004 2.788732 10.695927 8.598294 5.026399 4.810254 6.155438 6.561467 7.907497 8.746394 7.513560 1.797472 1.794966 0.000000 2.963927 4.038077 9.483709 8.419249 2.132838 5.953029 7.229152 5.161775 7.117769 7.713903 5.822652 5.777105 8.071291 8.309198 2.754956 3.264456 1.104186 10.653526 8.757507 5.538459 4.864032 6.655720 6.035144 7.838789 9.063851 8.284627 3.318010 4.113174 3.742607 0.000000 4.159312 4.384273 10.356226 9.255436 2.104180 6.653900 7.998642 5.728626 7.736413 8.447866 6.339581 6.474669 8.634627 9.146271 3.349618 2.519544 1.102168 11.565917 9.529946 5.899582 5.465087 7.172209 6.970342 8.515010 9.681384 8.625756 2.559774 3.594369 2.513572 1.804417 0.000000 2.979297 4.061925 9.801323 9.064169 2.133238 6.275132 7.458243 5.156664 6.769069 7.651649 5.437460 6.466947 7.465016 8.737788 2.767484 3.261036 1.104377 11.106490 8.687670 4.840195 5.631652 7.322075 6.925445 7.172523 8.533127 7.488811 3.772416 4.096359 3.290970 1.780682 1.804742 0.000000 8.968297 7.584617 2.131448 2.688720 9.744624 5.191363 4.111107 6.441465 6.071456 4.682145 6.827780 5.403702 6.990870 2.734140 8.695644 9.860606 11.020063 1.103335 4.267494 7.906530 6.492669 4.977923 5.236923 7.742824 6.581170 7.649125 10.165459 8.977456 10.725096 10.974177 11.763821 11.448778 0.000000 8.451708 7.589578 2.131426 2.665690 9.614706 5.165508 4.104692 6.429613 6.093264 4.702847 6.836107 5.346471 7.024555 2.721539 8.480045 9.966928 10.742289 1.103126 4.306380 7.917361 6.425927 5.224630 4.863230 7.556703 6.648462 7.875027 10.238718 9.220536 10.906860 10.535912 11.570841 11.142713 1.795501 0.000000 9.120681 8.169011 2.054968 3.765235 10.342626 5.779300 4.457055 6.862464 5.919346 4.565568 6.945758 6.324906 6.533967 3.318210 9.150599 10.669642 11.537384 1.099255 3.816312 7.983758 7.416816 6.165802 6.090090 7.164750 5.915417 7.311104 11.090323 9.845002 11.506287 11.462379 12.390180 11.820648 1.816600 1.816874 0.000000 C13H17NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:13,12,16,17,18,10,11,9,6,7,8,14,15,5,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,18.1/rA:35S1OOO1NC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;;s7s9;s8s9;s6;s9;s3s4s7;s1s2s5;s5;s5;s3;s10;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6729156 0.1923026 0.1663714 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= 53729 LenC2= 9333 LenP2D= 29411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.35D-04 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= 213 213 213 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1182.66869020003 -1182.63613663454 0.032553565498 -1182.84622329831 -0.210086663770 -1182.86715739481 -0.020934096502 -1182.98564929246 -0.118491897652 -1182.99073316565 -0.005083873192 -1182.99251941043 -0.001786244773 -1182.99296613192 -0.000446721491 -1182.99298428586 -0.000018153945 -1182.99298674714 -0.000002461277 -1182.99321163890 -0.000224891764 -1182.99321214328 -0.000000504378 -1182.99321203844 0.000000104838 -1182.99321236680 -0.000000328360 -1182.99321238461 -0.000000017811 -1182.99321238597 -0.000000001352 -1182.99321238625 -0.000000000286 -1182.99321238631 -0.000000000053 -1182.99321238629 0.000000000017 -1182.99321239 19 1.178152122456e+03 -5.633715436360e+03 1.844833497705e+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=311922946. 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= 1.07D-14 1.00D-09 XBig12= 4.09D+02 8.33D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.86D+02 3.57D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 8.18D-01 7.34D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.81D-04 1.51D-03. 71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.03D-08 1.58D-05. 11 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.93D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.06D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.288 5.340 184.347 9.142 6.707 123.884 384.742 12.705 370.286 31.200 33.364 238.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.100S Fri Mar 2 06:13:28 2018 -88.03124 -18.81418 -18.80068 -18.75368 -14.05567 -10.02472 -10.02437 -9.96936 -9.94667 -9.93935 -9.93520 -9.92903 -9.92590 -9.92057 -9.91271 -9.90669 -9.89366 -9.88040 -7.63330 -5.65732 -5.64918 -5.64414 -1.00113 -0.99929 -0.92216 -0.88623 -0.79142 -0.72298 -0.71220 -0.69204 -0.66941 -0.65526 -0.64366 -0.62134 -0.59694 -0.58060 -0.55602 -0.50136 -0.49793 -0.48215 -0.44758 -0.44264 -0.43456 -0.43122 -0.42531 -0.41903 -0.39882 -0.39253 -0.38207 -0.37231 -0.37166 -0.37017 -0.36501 -0.35995 -0.35776 -0.35321 -0.34478 -0.34293 -0.32925 -0.32369 -0.31833 -0.31194 -0.29717 -0.29139 -0.25218 -0.24682 -0.22513 -0.22018 -0.21245 -0.19239 -0.17855 -0.08175 -0.04578 -0.03143 0.00488 0.04325 0.05456 0.06426 0.07525 0.09151 0.09317 0.09454 0.10245 0.10586 0.11709 0.12012 0.13498 0.14226 0.14670 0.15103 0.15470 0.15903 0.16097 0.16465 0.17436 0.17751 0.17914 0.18104 0.19328 0.19550 0.20551 0.21270 0.21542 0.22416 0.22825 0.23138 0.24826 0.24869 0.25808 0.26021 0.26500 0.26598 0.27346 0.28138 0.28679 0.29094 0.29895 0.30681 0.31478 0.32086 0.32644 0.33336 0.34441 0.36221 0.37245 0.37422 0.37603 0.38170 0.39266 0.39757 0.40861 0.41674 0.42420 0.42719 0.43483 0.44805 0.45579 0.47313 0.48595 0.49413 0.50899 0.51721 0.54988 0.55936 0.57306 0.59372 0.60681 0.61857 0.64069 0.65328 0.65724 0.67569 0.68448 0.71349 0.72667 0.73152 0.75043 0.76755 0.77788 0.78729 0.83230 0.83624 0.85775 0.85956 0.87544 0.88869 0.89632 0.91472 0.92797 0.93933 0.97309 0.98846 1.01602 1.02862 1.03466 1.04373 1.05540 1.06552 1.07076 1.07191 1.08763 1.09382 1.09924 1.11616 1.12395 1.13392 1.17230 1.18329 1.21338 1.22229 1.24516 1.28060 1.29301 1.32483 1.36078 1.40464 1.43673 1.69672 1.74031 1.75242 5.15790 5.20668 5.22804 7.42332 22.28885 22.38668 22.51087 22.51608 22.52068 22.55044 22.56083 22.62276 22.63198 22.65783 22.69146 22.72452 22.80481 31.46546 41.51869 41.53856 41.56675 191.66295 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.014638 -0.319475 -0.295300 -0.255216 -0.035499 0.183018 0.149747 0.270345 0.533140 -0.572780 -0.470842 -0.782052 -0.814650 0.149980 -0.193018 -0.646739 -0.606587 -0.500394 0.280670 0.266322 0.238329 0.246911 0.250786 0.239349 0.227615 0.227508 0.235928 0.287261 0.234610 0.265081 0.216927 0.262466 0.239780 0.241780 0.230358 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 S O O O N C C C C C C C C C C C C C 0.014638 -0.319475 -0.295300 -0.255216 -0.035499 0.183018 0.149747 0.270345 0.533140 -0.292110 -0.204519 -0.046025 -0.120178 0.149980 -0.193018 0.111060 0.137888 0.211525 0.00000 -5.99549344e-01 8.25704340e-02 -1.08896549e+00 2.47288423e+02 5.33974221e+00 1.84347154e+02 9.14193746e+00 6.70708148e+00 1.23883983e+02 -12.4468 -6.7070 -2.6741 -0.0019 -0.0018 -0.0015 13.5435 26.0699 28.9936 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 13.4387 25.9556 28.8467 31.6961 54.7961 55.5553 89.6512 101.0027 112.1848 117.7490 129.1752 144.5171 149.3764 190.0292 196.7907 227.9293 238.3709 270.4154 287.9812 309.9468 326.9715 331.4352 376.4857 389.8567 428.5590 463.9593 476.3062 507.4053 545.7608 565.1024 581.8731 631.7465 666.2864 703.7394 719.0045 755.7161 757.8542 836.9963 883.8520 908.9703 934.9976 946.6312 975.1593 1012.2858 1026.7530 1039.2528 1050.4584 1053.7660 1070.7179 1090.9733 1101.3631 1113.5653 1137.8851 1145.4852 1161.6197 1176.1959 1215.7994 1241.0027 1254.0808 1290.4828 1369.6144 1396.4974 1398.4967 1399.6445 1405.9716 1423.9591 1425.8280 1447.7046 1449.3495 1451.4653 1462.1263 1463.4995 1464.6567 1471.2470 1477.8378 1478.8810 1481.3956 1486.8753 1520.4696 1573.5612 1610.0038 1628.6986 2977.1152 2979.8329 2990.1186 3001.6076 3004.3404 3052.5341 3058.6915 3075.9472 3080.5940 3089.3173 3101.7989 3107.6464 3119.5102 3144.6471 3152.6275 3152.9665 3175.0517 4.9540 5.2749 2.1119 1.7837 3.7881 1.0370 3.8428 1.7926 1.2845 1.3644 2.1612 3.4456 1.1078 4.2373 4.8565 4.4886 2.8078 3.2708 5.3035 4.6126 3.5238 3.9398 3.9332 7.0902 3.4783 5.0065 4.8936 4.2708 4.3885 3.8465 9.9051 6.3709 6.8482 4.7008 5.9626 4.2555 4.3476 6.0133 1.5125 4.1940 1.3961 2.6990 4.9452 1.4883 2.4171 1.5448 1.5220 1.5542 6.3973 1.2256 4.0032 1.2634 1.3640 1.4601 1.8888 3.1737 2.1491 1.6328 3.8026 7.6157 4.4867 2.0015 1.7092 1.2243 1.7788 1.2029 1.1320 1.2440 1.0426 1.0501 1.0719 1.1132 1.0528 1.0461 1.3669 1.0684 2.0204 1.0475 1.9194 6.0995 8.2014 7.6375 1.0372 1.0373 1.0339 1.0296 1.0370 1.1019 1.0977 1.1013 1.0960 1.0988 1.1043 1.1018 1.1000 1.1045 1.0958 1.0927 1.0916 0.0005 0.0021 0.0010 0.0011 0.0067 0.0019 0.0182 0.0108 0.0095 0.0111 0.0212 0.0424 0.0146 0.0902 0.1108 0.1374 0.0940 0.1409 0.2591 0.2611 0.2220 0.2550 0.3285 0.6349 0.3764 0.6350 0.6541 0.6478 0.7701 0.7237 1.9759 1.4981 1.7912 1.3717 1.8161 1.4319 1.4712 2.4820 0.6961 2.0416 0.7191 1.4250 2.7707 0.8986 1.5013 0.9830 0.9895 1.0168 4.3211 0.8595 2.8610 0.9231 1.0406 1.1288 1.5017 2.5869 1.8717 1.4816 3.5236 7.4725 4.9588 2.2997 1.9696 1.4132 2.0717 1.4370 1.3559 1.5361 1.2904 1.3034 1.3501 1.4048 1.3307 1.3341 1.7589 1.3767 2.6123 1.3645 2.6143 8.8983 12.5254 11.9367 5.4162 5.4268 5.4461 5.4655 5.5150 6.0496 6.0508 6.1394 6.1283 6.1788 6.2596 6.2693 6.3069 6.4352 6.4168 6.4001 6.4839 0.3854 2.4810 1.3507 1.6251 1.7416 0.6747 0.6732 0.2056 2.3222 0.0633 4.3093 1.6185 0.5871 3.2819 0.2594 2.0419 5.8322 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