Gaussian 09 GINC-KIMIK2023 CBGUSER 000215697 EM64L-G09RevD.01 23-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 228.1835999999999 0 1 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23377.inp" -scrdir="/scratch/" chk=000215697.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215697 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 3 4 6 14 10 7 10 11 27 28 8 17 18 9 19 20 10 21 22 12 13 15 23 16 24 15 16 25 26 1.4518 1.4498 1.7232 1.7144 1.2079 1.4976 1.4277 1.418 1.0171 1.0173 1.5437 1.1108 1.1109 1.5329 1.1049 1.105 1.5158 1.1081 1.1082 1.4135 1.4153 1.3895 1.0967 1.3923 1.0856 1.4021 1.3992 1.0971 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 10 1 1 27 5 5 5 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 2 2 5 5 5 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 14 6 14 14 10 11 11 27 28 28 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 9 9 12 13 13 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 120.8975 105.2945 109.4403 105.3333 109.9853 104.4723 111.6725 121.2291 127.098 117.9626 117.9714 108.9734 105.8919 110.0077 110.0156 111.4117 111.4259 108.0888 106.6175 110.9105 110.8832 111.176 111.1375 106.1869 107.1176 112.3166 112.3077 109.7533 109.7411 105.6091 124.4175 126.8844 108.698 120.4311 119.9856 119.5831 119.8064 120.4575 119.7359 119.5768 121.497 118.926 120.4065 120.1218 119.4705 120.716 119.3631 119.9181 120.8449 119.3438 119.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 6 6 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 5 5 13 13 5 5 12 12 11 11 23 23 11 11 24 24 1 1 16 16 1 1 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 27 28 27 28 27 28 15 16 15 16 15 16 8 17 18 8 17 18 2 9 2 9 12 13 12 13 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 2 5 2 5 2 5 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 -2.3309 131.9936 -131.1594 3.1652 112.9422 -112.7333 -160.6263 18.9738 -25.57 154.0302 87.0405 -93.3593 0.3815 -120.124 120.9083 -179.4035 60.091 -58.8766 179.7984 -0.1034 -0.4321 179.666 178.4677 -1.3719 -1.2818 178.8786 -0.4985 -121.669 120.6093 119.0894 -2.0811 -119.8029 -120.1037 118.7258 1.0041 0.4457 -120.1304 121.0014 121.4468 0.8706 -117.9976 -120.4996 118.9243 0.056 179.8793 -0.2219 -57.9285 121.9703 57.7051 -122.3961 179.9687 -0.1702 -0.191 179.6701 -179.8801 0.2292 0.2789 -179.6118 -0.2102 179.185 179.9278 -0.6771 0.033 -179.393 179.9266 0.5005 -179.8767 0.7315 0.5206 -178.8712 179.9652 -0.6113 -0.4309 178.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6816 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00667 0.00905 0.00980 0.01341 0.01437 0.01764 0.01788 0.01864 0.01944 0.02010 0.02057 0.02108 0.02118 0.02146 0.02170 0.02175 0.03233 0.03959 0.04143 0.05243 0.05575 0.05612 0.06903 0.07334 0.08363 0.08513 0.09625 0.10092 0.10649 0.10774 0.11111 0.13544 0.15916 0.15995 0.16015 0.16018 0.16105 0.16783 0.18196 0.20010 0.21617 0.21986 0.23232 0.24027 0.24809 0.24994 0.25273 0.25447 0.26704 0.27424 0.28712 0.29589 0.32332 0.32527 0.32621 0.32781 0.32861 0.33140 0.33212 0.33957 0.33999 0.34070 0.35326 0.37754 0.40876 0.41086 0.43401 0.43897 0.44786 0.44977 0.45981 0.46278 0.48184 0.49451 0.64032 0.95574 0.99324 RFO step: Lambda=-5.99368418D-07. 1 2 3 0.00151992 0.00000197 0.00000000 0.00001688 0.00001677 0.00001677 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 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 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 3.08023 3.07812 3.48888 3.54306 2.38046 2.81355 2.67607 2.68488 1.95423 1.95399 2.93029 2.09435 2.08575 2.91828 2.08193 2.08580 2.89434 2.09175 2.08104 2.69746 2.69491 2.65918 2.06148 2.66019 2.06512 2.65271 2.64908 2.06836 2.06814 2.15561 1.84299 1.88097 1.86133 1.88288 1.81112 1.95207 2.11980 2.20812 1.87457 1.88293 1.97218 1.81832 1.92107 1.92659 1.95303 1.95401 1.89050 1.81655 1.94834 1.91559 1.97724 1.92083 1.88476 1.82792 1.95905 1.99521 1.88744 1.91853 1.87326 2.20294 2.19810 1.88191 2.11722 2.08265 2.08325 2.09602 2.08335 2.10379 2.10587 2.10863 2.06864 2.07271 2.06289 2.14738 2.07140 2.10752 2.10393 2.06243 2.11761 2.10293 0.16070 2.29173 -2.16014 -0.02912 2.13721 -2.01495 -2.75947 0.36107 -0.39556 2.72498 1.57475 -1.58789 0.28413 -1.81247 2.38470 -2.93807 1.24851 -0.83750 3.12421 0.00459 0.06819 -3.05143 3.03483 -0.09417 -0.19990 2.95429 -0.44811 -2.58690 1.60716 1.62683 -0.51196 -2.60108 -2.53015 1.61425 -0.47488 0.45322 -1.59040 2.55395 2.57289 0.52927 -1.60957 -1.59843 2.64113 0.50229 2.87015 -0.29334 -1.32086 1.79884 0.71915 -2.44434 -3.13251 0.01662 -0.00351 -3.13757 3.13334 -0.01806 0.00409 3.13588 -0.00060 3.11359 3.13336 -0.03563 -0.00050 -3.11976 -3.13251 0.03141 3.12387 0.00962 0.00441 -3.10984 -3.12343 -0.00397 -0.00385 3.11561 0.00025 0.00023 -0.00001 -0.00038 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00007 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00009 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00029 0.00025 -0.00055 -0.00146 -0.00003 -0.00030 0.00018 -0.00017 0.00011 0.00010 0.00012 0.00011 -0.00008 0.00011 -0.00007 0.00005 0.00012 0.00007 -0.00006 0.00010 0.00007 -0.00013 -0.00003 -0.00014 0.00003 0.00022 0.00019 0.00002 0.00001 -0.00019 -0.00007 0.00007 0.00040 -0.00014 -0.00005 -0.00006 0.00002 -0.00004 -0.00006 0.00010 0.00022 -0.00019 -0.00016 -0.00010 0.00016 0.00005 0.00021 -0.00026 -0.00006 0.00003 0.00029 -0.00048 0.00043 -0.00039 0.00031 0.00027 -0.00031 -0.00011 0.00017 0.00004 0.00005 -0.00008 0.00037 -0.00011 -0.00026 0.00005 -0.00001 -0.00004 0.00017 -0.00008 -0.00009 0.00022 0.00031 -0.00053 0.00034 -0.00003 -0.00031 0.00023 0.00000 -0.00024 0.00151 0.00181 0.00152 0.00182 0.00154 0.00184 0.00075 0.00089 0.00046 0.00059 0.00083 0.00096 0.00123 0.00122 0.00112 0.00003 0.00003 -0.00008 0.00031 0.00031 0.00158 0.00158 0.00040 0.00069 -0.00098 -0.00069 -0.00223 -0.00239 -0.00292 -0.00245 -0.00261 -0.00313 -0.00203 -0.00219 -0.00271 0.00237 0.00281 0.00212 0.00230 0.00274 0.00205 0.00270 0.00314 0.00246 -0.00172 -0.00171 -0.00171 -0.00171 -0.00175 -0.00174 0.00002 0.00009 -0.00027 -0.00020 -0.00011 -0.00024 0.00017 0.00004 0.00031 -0.00002 0.00024 -0.00009 -0.00012 0.00009 0.00000 0.00022 -0.00013 0.00021 -0.00028 0.00006 0.00003 -0.00018 0.00018 -0.00003 0.00030 0.00029 0.00036 -0.00093 -0.00002 0.00024 0.00002 -0.00003 -0.00003 -0.00003 -0.00015 -0.00010 0.00001 -0.00004 0.00001 -0.00004 0.00011 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00007 0.00009 0.00002 0.00001 0.00000 -0.00028 0.00008 0.00021 -0.00007 0.00008 -0.00002 0.00014 -0.00008 -0.00018 0.00004 -0.00007 -0.00004 0.00029 0.00020 -0.00020 -0.00023 -0.00001 -0.00005 0.00010 -0.00034 0.00005 0.00007 0.00015 0.00006 -0.00032 -0.00008 0.00007 0.00018 0.00011 0.00003 0.00010 -0.00012 -0.00007 0.00008 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0.00002 -0.00019 -0.00035 0.00015 0.00061 -0.00021 0.00003 -0.00013 0.00018 -0.00010 -0.00023 0.00014 0.00016 -0.00031 0.00016 0.00013 -0.00002 -0.00016 0.00019 -0.00042 0.00008 -0.00028 0.00038 -0.00038 0.00056 -0.00041 0.00000 0.00022 -0.00021 0.00010 0.00027 0.00008 0.00017 -0.00025 0.00030 -0.00002 -0.00027 0.00006 -0.00004 -0.00002 0.00015 -0.00006 -0.00009 0.00026 0.00043 -0.00069 0.00042 -0.00007 -0.00036 0.00033 -0.00006 -0.00027 0.00327 0.00341 0.00334 0.00347 0.00332 0.00345 0.00149 0.00158 0.00120 0.00129 0.00182 0.00190 0.00150 0.00162 0.00120 0.00091 0.00103 0.00061 0.00029 0.00019 0.00090 0.00080 0.00035 0.00029 -0.00033 -0.00039 -0.00254 -0.00278 -0.00334 -0.00254 -0.00278 -0.00335 -0.00243 -0.00266 -0.00323 0.00264 0.00313 0.00260 0.00267 0.00316 0.00264 0.00338 0.00387 0.00334 -0.00189 -0.00179 -0.00221 -0.00211 -0.00196 -0.00185 0.00000 -0.00027 0.00006 -0.00021 0.00002 -0.00005 -0.00004 -0.00011 0.00001 -0.00016 0.00029 0.00012 -0.00006 0.00011 0.00002 0.00018 -0.00001 0.00015 -0.00012 0.00005 0.00004 -0.00012 0.00014 -0.00002 3.08082 3.07866 3.48869 3.54067 2.38041 2.81350 2.67629 2.68467 1.95430 1.95405 2.93025 2.09437 2.08567 2.91833 2.08186 2.08580 2.89458 2.09179 2.08097 2.69754 2.69501 2.65904 2.06143 2.66003 2.06517 2.65300 2.64935 2.06840 2.06816 2.15543 1.84264 1.88113 1.86194 1.88267 1.81115 1.95194 2.11998 2.20802 1.87434 1.88306 1.97234 1.81802 1.92123 1.92672 1.95301 1.95385 1.89069 1.81613 1.94842 1.91531 1.97762 1.92044 1.88532 1.82751 1.95906 1.99543 1.88723 1.91863 1.87352 2.20303 2.19827 1.88166 2.11752 2.08262 2.08298 2.09608 2.08331 2.10377 2.10603 2.10856 2.06855 2.07298 2.06332 2.14669 2.07183 2.10746 2.10357 2.06276 2.11755 2.10266 0.16398 2.29514 -2.15680 -0.02564 2.14053 -2.01150 -2.75798 0.36265 -0.39436 2.72627 1.57656 -1.58599 0.28563 -1.81085 2.38590 -2.93716 1.24954 -0.83689 3.12450 0.00478 0.06909 -3.05063 3.03517 -0.09388 -0.20023 2.95390 -0.45065 -2.58967 1.60382 1.62429 -0.51474 -2.60443 -2.53258 1.61158 -0.47811 0.45586 -1.58727 2.55655 2.57556 0.53243 -1.60693 -1.59505 2.64500 0.50563 2.86825 -0.29513 -1.32307 1.79673 0.71719 -2.44620 -3.13251 0.01635 -0.00345 -3.13778 3.13335 -0.01811 0.00405 3.13576 -0.00059 3.11344 3.13365 -0.03551 -0.00055 -3.11965 -3.13249 0.03159 3.12386 0.00977 0.00429 -3.10980 -3.12339 -0.00409 -0.00371 3.11559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000045 0.006927 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.862335e-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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 3 4 6 14 10 7 10 11 27 28 8 17 18 9 19 20 10 21 22 12 13 15 23 16 24 15 16 25 26 1.63 1.6289 1.8462 1.8749 1.2597 1.4889 1.4161 1.4208 1.0341 1.034 1.5506 1.1083 1.1037 1.5443 1.1017 1.1038 1.5316 1.1069 1.1012 1.4274 1.4261 1.4072 1.0909 1.4077 1.0928 1.4038 1.4018 1.0945 1.0944 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 3 3 3 4 4 6 7 7 10 1 1 27 5 5 5 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 2 2 5 5 5 12 11 11 15 11 11 16 1 1 15 12 12 14 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 14 6 14 14 10 11 11 27 28 28 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 9 9 12 13 13 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 123.5076 105.5955 107.7719 106.6462 107.8809 103.7695 111.8451 121.4554 126.5159 107.4049 107.8837 112.9978 104.1822 110.069 110.3855 111.9003 111.9567 108.3179 104.0805 111.6319 109.7555 113.2875 110.0554 107.9887 104.7319 112.2456 114.317 108.1424 109.9237 107.3299 126.2193 125.942 107.8256 121.3077 119.3269 119.3616 120.0933 119.3671 120.5382 120.6577 120.8155 118.5245 118.7577 118.195 123.0356 118.6827 120.7521 120.5464 118.1684 121.3301 120.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 14 14 3 3 4 4 6 6 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 5 5 13 13 5 5 12 12 11 11 23 23 11 11 24 24 1 1 16 16 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 27 28 27 28 27 28 15 16 15 16 15 16 8 17 18 8 17 18 2 9 2 9 12 13 12 13 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 2 5 2 5 2 5 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 9.2076 131.3064 -123.767 -1.6682 122.4532 -115.448 -158.1062 20.6877 -22.6639 156.13 90.2264 -90.9796 16.2796 -103.8469 136.6333 -168.3392 71.5343 -47.9855 179.004 0.2629 3.9071 -174.8339 173.8829 -5.3957 -11.4534 169.2681 -25.6746 -148.2182 92.0836 93.2106 -29.3329 -149.0311 -144.9667 92.4897 -27.2085 25.9676 -91.1232 146.3303 147.4157 30.3249 -92.2216 -91.5834 151.3258 28.7793 164.4473 -16.8072 -75.6795 103.0659 41.2041 -140.0505 -179.4796 0.9523 -0.2013 -179.7693 179.5269 -1.0347 0.2341 179.6725 -0.0344 178.3958 179.5285 -2.0413 -0.0285 -178.7493 -179.4796 1.7997 178.9847 0.5512 0.2527 -178.1809 -178.9594 -0.2274 -0.2206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1835999999999 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.819476 0.000000 1.451779 7.794064 0.000000 1.449825 7.034963 2.524149 0.000000 5.940675 2.333839 6.565702 6.581743 0.000000 1.723225 7.374917 2.529226 2.528400 6.585360 0.000000 6.834598 3.577385 7.205695 7.656143 1.497603 7.469372 0.000000 8.250031 3.627360 8.703341 8.970019 2.427297 8.851991 1.543667 0.000000 8.268001 2.440231 8.949149 8.780317 2.392345 8.846580 2.467046 1.532949 0.000000 6.899553 1.207949 7.695110 7.330804 1.427651 7.491899 2.420779 2.452636 1.515797 0.000000 4.522720 2.968755 5.188328 5.201392 1.417967 5.226715 2.540749 3.784970 3.775571 2.547730 0.000000 4.002919 2.821379 4.996152 4.349332 2.457403 4.696727 3.836104 4.870522 4.468346 2.996205 1.413466 0.000000 4.001693 4.370102 4.315477 4.989882 2.453472 4.743539 2.902412 4.404769 4.809939 3.809094 1.415264 2.444591 0.000000 1.714371 5.233858 2.589103 2.596164 4.226311 2.717567 5.161731 6.548511 6.559998 5.215374 2.808351 2.426295 2.427682 0.000000 2.708924 4.145060 3.861603 2.978256 3.723210 3.491025 4.965686 6.149254 5.848011 4.384985 2.425093 1.389493 2.802955 1.402126 0.000000 2.702654 5.311811 2.934903 3.842675 3.721727 3.548503 4.294562 5.792939 6.112008 4.971513 2.426205 2.800340 1.392250 1.399185 2.419508 0.000000 6.789465 4.257827 7.089836 7.766382 2.148268 7.218853 1.110807 2.206530 3.225648 3.165937 2.850328 4.187827 2.868999 5.186283 5.174090 4.191378 0.000000 6.777993 4.264079 6.969753 7.611069 2.148447 7.611184 1.110910 2.206787 3.233103 3.171251 2.842380 4.168536 2.871219 5.175187 5.154458 4.188518 1.798418 0.000000 8.869408 4.343474 9.300749 9.679399 3.195999 9.306447 2.195710 1.104882 2.189603 3.220759 4.489515 5.601552 4.991849 7.188834 6.850628 6.368569 2.343830 2.941797 0.000000 8.855052 4.336063 9.207637 9.549861 3.188485 9.602979 2.195476 1.105031 2.189231 3.213936 4.477703 5.577864 4.990191 7.174954 6.827404 6.363429 2.947333 2.343454 1.767081 0.000000 8.882462 2.791218 9.639946 9.396076 3.150031 9.285105 3.240051 2.206304 1.108075 2.158888 4.468558 5.050788 5.527042 7.193166 6.421622 6.800248 3.737508 4.149021 2.352891 2.944130 0.000000 8.881271 2.789874 9.562973 9.276175 3.152791 9.594836 3.246157 2.206260 1.108161 2.158796 4.468508 5.037272 5.536639 7.192156 6.409936 6.807350 4.147977 3.755206 2.939299 2.352075 1.765405 0.000000 4.864177 2.082154 5.965522 4.974018 2.701852 5.476473 4.195390 4.923026 4.184293 2.671719 2.184533 1.096702 3.442988 3.417063 2.155256 3.897009 4.677492 4.653175 5.671543 5.640172 4.664182 4.638457 0.000000 4.842485 4.926822 4.906825 5.931771 2.708078 5.529050 2.547671 4.087156 4.829685 4.135563 2.187918 3.439078 1.085622 3.401559 3.888335 2.139874 2.320699 2.337707 4.565984 4.575129 5.561192 5.578206 4.356632 0.000000 2.866057 4.552253 4.208824 2.617334 4.606219 3.531534 5.941067 7.021947 6.543811 5.036351 3.417735 2.151596 3.900000 2.168900 1.097122 3.414938 6.191733 6.164071 7.737050 7.705371 7.052783 7.031213 2.471455 4.985331 0.000000 2.854874 6.359427 2.541642 4.169163 4.604832 3.630952 4.919566 6.458865 6.962258 5.931032 3.419804 3.897810 2.154190 2.165417 3.415062 1.097523 4.679745 4.678119 6.963203 6.960933 7.661163 7.670542 4.994458 2.455207 4.322411 0.000000 2.376481 8.158544 2.631813 3.330175 7.173872 1.017103 7.908970 9.334367 9.460651 8.174635 5.842238 5.494903 5.166742 3.410949 4.363317 3.941940 7.543291 8.017232 9.717609 10.079169 9.889787 10.257473 6.337255 5.804947 4.513708 3.756100 0.000000 2.376741 7.683754 3.335475 2.632371 7.174821 1.017310 8.173306 9.489412 9.346914 7.942865 5.841834 5.113653 5.543887 3.409711 3.876372 4.419047 7.959534 8.383436 9.947675 10.277283 9.724667 10.074213 5.740554 6.395079 3.634490 4.608565 1.655973 0.000000 1.4801219 0.2069661 0.1897149 -14.00242 -10.02092 -9.97558 -9.96328 -9.93904 -9.93351 -9.92978 -9.92938 -9.92761 -9.92651 -9.91601 -7.93283 -5.95263 -5.95000 -5.94825 -1.08922 -1.00090 -0.96512 -0.89664 -0.82833 -0.81221 -0.76313 -0.71906 -0.70636 -0.67449 -0.64313 -0.59292 -0.57647 -0.55744 -0.53017 -0.52141 -0.47275 -0.47064 -0.46698 -0.45202 -0.44147 -0.42930 -0.41082 -0.40278 -0.40202 -0.39125 -0.39100 -0.38590 -0.36591 -0.36374 -0.35314 -0.34469 -0.32702 -0.31010 -0.29282 -0.28940 -0.26805 -0.26202 -0.25343 -0.25050 -0.23396 -0.22615 -0.21025 -0.07897 -0.05636 -0.02663 0.00906 0.04352 0.04685 0.05764 0.06162 0.06997 0.08503 0.09044 0.09360 0.10403 0.10763 0.11509 0.12720 0.13885 0.13922 0.14851 0.15985 0.18058 0.18340 0.19144 0.19438 0.21292 0.21366 0.23182 0.23857 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AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003408 0.000000 1.629988 8.072019 0.000000 1.628869 7.228615 2.870800 0.000000 6.091850 2.387526 6.754767 6.773103 0.000000 1.846237 7.561153 2.771920 2.790116 6.793414 0.000000 6.966125 3.622049 7.342735 7.842625 1.488868 7.666316 0.000000 8.356854 3.647043 8.810192 9.092106 2.398439 9.077415 1.550642 0.000000 8.415658 2.489499 9.137034 8.974536 2.383101 9.008781 2.440179 1.544288 0.000000 7.044749 1.259685 7.900112 7.508908 1.416117 7.661282 2.406489 2.435906 1.531620 0.000000 4.671418 3.009383 5.390329 5.395826 1.420776 5.430903 2.538318 3.756480 3.768470 2.533465 0.000000 4.143743 2.876324 5.222981 4.498913 2.482714 4.914570 3.849830 4.846672 4.499962 3.015458 1.427433 0.000000 4.133616 4.413682 4.478567 5.211409 2.457053 4.911095 2.898743 4.390118 4.790246 3.794035 1.426087 2.463233 0.000000 1.874909 5.265797 2.835092 2.836175 4.217216 2.927743 5.138838 6.499991 6.545648 5.199110 2.796653 2.418022 2.410373 0.000000 2.831655 4.211398 4.093597 3.114746 3.762432 3.699413 4.992095 6.140389 5.892670 4.418984 2.456021 1.407180 2.832362 1.403753 0.000000 2.822060 5.384409 3.091498 4.081420 3.750329 3.698416 4.304907 5.789761 6.120575 4.987153 2.462250 2.843985 1.407712 1.401831 2.466011 0.000000 7.062765 4.193318 7.385136 8.100405 2.139505 7.531641 1.108284 2.216934 2.991309 3.034417 2.927202 4.276043 2.992074 5.295541 5.304359 4.339269 0.000000 6.775763 4.393006 6.943733 7.691899 2.140043 7.665236 1.103729 2.214177 3.357638 3.246023 2.774466 4.119359 2.754196 5.037667 5.090862 4.069447 1.793158 0.000000 9.165358 4.561607 9.533754 10.005348 3.321958 9.786060 2.208573 1.101708 2.223473 3.370165 4.635278 5.803030 5.092912 7.326689 7.065962 6.497745 2.426461 2.793238 0.000000 8.642208 4.048393 9.032869 9.281686 2.917025 9.554995 2.186274 1.103759 2.184529 2.949695 4.169606 5.181301 4.791777 6.819546 6.446200 6.140424 3.070894 2.386289 1.784132 0.000000 8.841154 2.908205 9.604179 9.467782 2.983324 9.222210 2.974991 2.214575 1.106908 2.151026 4.284114 4.998630 5.243041 6.990759 6.356354 6.553336 3.144416 4.018348 2.457348 3.077803 0.000000 9.150564 2.743352 9.922496 9.564006 3.241419 9.826980 3.379686 2.235652 1.101238 2.169821 4.571375 5.116657 5.685038 7.299048 6.521903 6.980048 4.043067 4.152599 2.833885 2.429984 1.778810 0.000000 5.006510 2.137671 6.199939 5.100323 2.713543 5.702956 4.194861 4.880430 4.222810 2.695069 2.180567 1.090886 3.449087 3.414356 2.174895 3.934808 4.717882 4.619077 5.877389 5.183270 4.718248 4.660358 0.000000 4.977253 4.958106 5.048328 6.172491 2.698606 5.682633 2.531866 4.074315 4.781130 4.103126 2.196513 3.460818 1.092814 3.396633 3.925053 2.155259 2.430156 2.209521 4.596120 4.499744 5.192186 5.733707 4.362053 0.000000 2.946695 4.643490 4.423444 2.665351 4.658174 3.728972 5.975053 7.019665 6.617820 5.097775 3.453801 2.180192 3.926465 2.174921 1.094530 3.450456 6.323096 6.109119 7.980099 7.289343 7.070044 7.142564 2.521355 5.019069 0.000000 2.930117 6.432589 2.625539 4.399625 4.641121 3.724335 4.945291 6.474395 6.972552 5.949516 3.461681 3.938013 2.186670 2.172480 3.450294 1.094411 4.856743 4.567223 7.079203 6.810082 7.379164 7.868555 5.028889 2.498932 4.341924 0.000000 2.370700 8.415467 2.666034 3.463660 7.448918 1.034132 8.179632 9.648000 9.698893 8.414903 6.099382 5.750953 5.378522 3.603876 4.576802 4.101640 7.965707 8.105064 10.294102 10.132738 9.895783 10.564490 6.607550 6.010039 4.699094 3.846707 0.000000 2.377020 7.855932 3.499005 2.693063 7.376832 1.034005 8.372722 9.720242 9.517829 8.110325 6.025804 5.298168 5.692859 3.554814 4.027722 4.537789 8.286033 8.430565 10.472573 10.191015 9.719666 10.277326 5.942384 6.542106 3.772480 4.679758 1.724568 0.000000 1.3671396 0.1988290 0.1824835 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6759 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1119.69965656804 -1119.61786521195 0.081791356095 -1120.10519466179 -0.487329449840 -1120.14223448886 -0.037039827070 -1120.27926364119 -0.137029152328 -1120.28806401788 -0.008800376694 -1120.29099951696 -0.002935499082 -1120.29124374722 -0.000244230259 -1120.29126487923 -0.000021132005 -1120.29126635849 -0.000001479260 -1120.29125181133 0.000014547162 -1120.29125193823 -0.000000126902 -1120.29125201343 -0.000000075201 -1120.29125222721 -0.000000213777 -1120.29125223758 -0.000000010374 -1120.29125223820 -0.000000000622 -1120.29125223838 -0.000000000181 -1120.29125223836 0.000000000025 -1120.29125223836 -0.000000000005 -1120.29125224 19 1.117583770543e+03 -5.066117569002e+03 1.611119464932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42423925e+00 -1.40997484e+00 -1.11067551e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.049498048 0.000437810 -0.098370509 -0.015075793 0.074855593 -0.002954204 -0.060942020 -0.158098559 0.060369907 -0.051196668 0.158050568 0.074355196 0.011204247 -0.012245742 0.000774479 -0.013394744 0.002447338 -0.044582341 -0.010833202 -0.000266703 0.000005950 0.009256597 -0.008118615 0.000409118 0.012818809 0.002986314 -0.000183219 0.005657815 -0.065608945 0.002554155 0.016342374 0.000641843 -0.000824875 0.004278201 0.012072008 0.000341757 0.003316091 0.001167957 0.000436873 0.062939217 -0.001739586 0.000168332 -0.010364035 0.011022160 -0.000737451 -0.010056361 -0.014195982 -0.000661218 -0.000568034 0.001520946 0.002699472 -0.000688977 0.001427163 -0.002936692 -0.001750605 0.000408037 0.000705209 -0.001847544 0.000418483 -0.000782711 -0.003235510 0.001081725 0.001334456 -0.003276431 0.000949950 -0.001465856 -0.001365181 -0.005270974 0.000061148 0.002700537 -0.003616602 0.000163860 -0.000272072 -0.001313526 0.000483105 -0.000557888 0.001755728 0.000416440 0.003148483 -0.013380600 0.003574917 0.004264646 0.012612213 0.004644702 0.158098559 0.033830564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.36368462900 -1120.36373822217 -0.000053593171 -1120.36373478485 0.000003437320 -1120.36373880444 -0.000004019592 -1120.36387340770 -0.000134603260 -1120.36387349371 -0.000000086011 -1120.36387351921 -0.000000025496 -1120.36387369802 -0.000000178814 -1120.36387373717 -0.000000039147 -1120.36387373835 -0.000000001182 -1120.36387373864 -0.000000000286 -1120.36387373867 -0.000000000035 -1120.36387373865 0.000000000020 -1120.36387374 13 1.115955003996e+03 -4.995791944282e+03 1.577231919557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 -88.308540 -18.766531 -18.766406 -18.758978 -14.068150 -14.030375 -10.022012 -9.980607 -9.966516 -9.959585 -9.939918 -9.936561 -9.935230 -9.932535 -9.928101 -9.924168 -7.899292 -5.918944 -5.917872 -5.916324 -0.980009 -0.973090 -0.899925 -0.884026 -0.817935 -0.810325 -0.759346 -0.709514 -0.704281 -0.677176 -0.640992 -0.594282 -0.580684 -0.559953 -0.526536 -0.491325 -0.478469 -0.476421 -0.467505 -0.448681 -0.439713 -0.429686 -0.409403 -0.404455 -0.402333 -0.395348 -0.389261 -0.385572 -0.365895 -0.359946 -0.351367 -0.342549 -0.333358 -0.314373 -0.289704 -0.273349 -0.254787 -0.252807 -0.243363 -0.241441 -0.235626 -0.222033 -0.216066 -0.087276 -0.080602 -0.063391 -0.042031 -0.008462 -0.000267 0.010066 0.049714 0.054616 0.058494 0.071929 0.084699 0.096196 0.102569 0.117586 0.123989 0.126044 0.134109 0.140028 0.152140 0.163624 0.174438 0.180368 0.184234 0.193218 0.202105 0.215340 0.235063 0.237420 0.257546 0.261084 0.268753 0.278537 0.285111 0.292310 0.297971 0.309525 0.316024 0.329254 0.336722 0.342361 0.349825 0.361101 0.368987 0.371468 0.376352 0.384143 0.397613 0.407639 0.412668 0.420036 0.432531 0.439085 0.444848 0.446599 0.473414 0.478539 0.506230 0.513648 0.515671 0.532341 0.550313 0.568758 0.575756 0.593247 0.610025 0.624160 0.629513 0.642592 0.685906 0.689781 0.705015 0.712484 0.757628 0.771038 0.784553 0.789224 0.811782 0.822202 0.835000 0.856756 0.881720 0.889748 0.911342 0.920664 0.931457 0.938582 0.957936 0.961233 0.981413 1.005005 1.029797 1.036382 1.056193 1.070668 1.084551 1.106035 1.122110 1.163253 1.202739 1.249390 1.283502 1.361272 1.385683 1.402158 1.443325 1.483565 1.540931 1.686670 5.038370 5.054846 5.099319 7.357088 22.265501 22.408762 22.508454 22.537905 22.551667 22.581993 22.606613 22.639040 22.704029 22.757897 31.381043 31.505927 41.430956 41.440422 41.539609 191.597810 121.098351 29.118939 29.118989 29.117051 22.045202 22.047676 15.957471 15.957034 15.958229 15.952959 15.954244 15.954319 15.954323 15.957459 15.955681 15.954049 18.407744 17.470015 17.476289 17.477280 2.554736 2.430241 2.070453 2.839578 2.080386 1.540446 1.546053 1.663801 1.789445 1.622831 2.296566 1.405868 2.004286 1.522234 1.363775 1.641386 1.287046 1.385261 1.321445 2.149383 1.628387 1.374496 1.338839 1.121809 1.305308 1.830799 2.220623 1.409975 1.642169 1.988734 1.154784 1.317858 1.411695 1.322920 1.525271 1.960404 1.232306 2.120119 2.219984 2.340864 1.939599 2.358696 1.763337 2.324349 2.903488 1.403773 2.434231 2.418833 2.810657 2.764278 1.468120 1.225923 1.179924 1.301772 1.859499 1.235935 1.255595 1.392307 1.418199 1.576610 1.900817 1.293497 1.344784 1.521401 1.660232 1.107351 1.331488 1.514089 1.322398 1.400233 1.753040 1.182793 1.509458 1.610730 1.440569 1.778037 1.268062 1.714001 1.456676 1.764774 1.483848 1.776569 2.014832 1.660345 1.616339 1.800937 2.029837 1.860633 1.732029 2.287290 2.208262 2.069115 1.658871 2.162782 1.813255 2.043908 2.283976 2.224715 2.380425 1.575448 2.636196 2.709674 2.424086 2.215473 2.082175 2.574322 2.373038 3.024817 2.765700 2.219591 2.190461 2.093061 2.408821 2.656435 2.444531 2.502679 2.382987 2.656308 2.609754 2.491331 2.604354 2.636746 2.569628 2.916285 2.982701 2.879349 2.907640 2.974223 2.757441 2.921446 3.066178 2.907420 3.146525 2.808247 2.975997 2.667215 3.021317 2.973439 2.792908 2.748919 3.491822 2.765529 2.681393 2.732793 2.787598 2.972023 2.858884 4.717564 3.194399 4.171959 4.521696 5.056386 13.820469 13.869384 13.880530 29.744923 57.408206 57.406927 57.411307 57.409941 57.407429 57.396883 57.393556 57.374036 57.398334 57.384250 80.077829 80.071898 105.855632 105.853827 105.844614 495.373699 1.115955003996D+03 PT4201.500S 2017-11-23T13:28:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.125303 -0.201831 -0.570989 -0.562516 -0.257104 -0.817081 -0.387465 -0.463654 -0.538252 0.180620 0.453212 -0.313281 -0.335459 -0.136839 -0.231777 -0.237647 0.238511 0.240959 0.243642 0.244373 0.258482 0.258984 0.315696 0.258652 0.272674 0.274460 0.343975 0.344351 0.00000 -14.03038 -10.02201 -9.98061 -9.96652 -9.95958 -9.93992 -9.93656 -9.93523 -9.93254 -9.92810 -9.92417 -7.89929 -5.91894 -5.91787 -5.91632 -0.98001 -0.97309 -0.89993 -0.88403 -0.81794 -0.81032 -0.75935 -0.70951 -0.70428 -0.67718 -0.64099 -0.59428 -0.58068 -0.55995 -0.52654 -0.49133 -0.47847 -0.47642 -0.46751 -0.44868 -0.43971 -0.42969 -0.40940 -0.40445 -0.40233 -0.39535 -0.38926 -0.38557 -0.36589 -0.35995 -0.35137 -0.34255 -0.33336 -0.31437 -0.28970 -0.27335 -0.25479 -0.25281 -0.24336 -0.24144 -0.23563 -0.22203 -0.21607 -0.08728 -0.08060 -0.06339 -0.04203 -0.00846 -0.00027 0.01007 0.04971 0.05462 0.05849 0.07193 0.08470 0.09620 0.10257 0.11759 0.12399 0.12604 0.13411 0.14003 0.15214 0.16362 0.17444 0.18037 0.18423 0.19322 0.20211 0.21534 0.23506 0.23742 0.25755 0.26108 0.26875 0.27854 0.28511 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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 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 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 N 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 0.74104 1.22736 0.97786 1.00504 1.14648 0.58640 1.79840 1.79700 1.79519 0.20918 0.20754 0.21011 0.71551 0.71567 0.66922 0.52345 0.25809 0.47230 1.13252 0.85918 0.97431 0.85954 1.30730 1.04972 1.02256 0.42699 0.22796 0.37851 1.13287 0.85890 0.97926 1.01388 1.20819 0.86199 1.19201 0.49318 0.31639 0.48939 1.13287 0.85890 0.97983 1.01383 1.21978 0.90967 1.13155 0.49672 0.34605 0.45061 1.15920 0.83100 0.82229 0.72700 0.96333 0.96278 1.15197 0.10959 0.07789 0.43218 1.15966 0.83075 0.85818 0.86637 1.12409 0.96781 0.88144 0.50362 0.20974 0.31495 1.17432 0.81425 0.73362 0.64584 0.86285 0.81172 0.95820 0.08356 0.08410 0.22180 1.17426 0.81426 0.72229 0.64060 0.86486 0.87412 0.93154 0.10734 0.10025 0.22508 1.17423 0.81420 0.72429 0.65750 0.88437 0.87386 0.93213 0.14757 0.08420 0.23348 1.17460 0.81407 0.79388 0.25504 0.89113 0.84858 0.72691 0.08318 0.06748 0.16478 1.17440 0.81409 0.76755 0.31114 0.81628 0.95420 0.79735 -0.10058 -0.17965 0.19550 1.17435 0.81405 0.75235 0.56486 0.92108 0.94128 0.76164 0.02530 0.13394 0.22990 1.17433 0.81408 0.74830 0.55271 0.91688 0.92285 0.79190 0.01298 0.13987 0.26420 1.17442 0.81391 0.74973 0.58700 0.77065 0.95013 0.86067 -0.07860 -0.01230 0.24465 1.17438 0.81401 0.75415 0.56063 0.92522 0.94091 0.74816 -0.00686 0.11208 0.21521 1.17437 0.81401 0.75251 0.56158 0.92575 0.94046 0.75114 0.01466 0.10156 0.21044 0.51348 0.24763 0.51484 0.23989 0.51301 0.24976 0.51376 0.24456 0.50698 0.24243 0.50883 0.22873 0.50284 0.18020 0.51697 0.22983 0.50718 0.21162 0.50718 0.21071 0.48610 0.17940 0.48644 0.18132 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.944149 -0.238578 -0.546056 -0.539814 -0.237228 -0.716629 -0.390269 -0.454605 -0.525843 0.180345 0.449714 -0.318744 -0.338099 -0.060266 -0.237904 -0.246471 0.238885 0.245277 0.237233 0.241671 0.250589 0.262443 0.316958 0.253195 0.281199 0.282112 0.334502 0.332233 0.00000 2.20397568e+00 -1.41194168e+00 -1.06256254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6019 -3.5888 -2.7008 7.1802 -96.6475 -104.9079 -103.7401 -14.5523 17.0087 0.6561 5.1177 -3.1427 -1.9750 -14.5523 17.0087 0.6561 193.9020 -10.7566 14.4751 30.3203 -16.4336 -87.7845 31.5155 2.1055 -3.2068 5.9786 -5960.9590 -859.4090 -301.2113 -131.4601 429.9534 -67.9732 11.0825 -35.2168 0.6561 -1316.7494 -1025.2333 -189.3121 -8.2121 33.2019 9.1205 0 -1120.3638737 5.277E-9 1.012E-4 3.8048822,-2.3365314,-1.4683508,-10.81925,12.6455593,0.4878174 C01 [X(C10H12N2O3S1)] 2.2039757 -1.4119417 -1.0625625 @ 0.000511941 0.000054608 -0.000213998 0.000008045 0.000000933 0.000024092 -0.000080130 -0.000231631 0.000059766 -0.000056535 0.000174994 0.000133830 -0.000026414 -0.000066143 0.000010573 -0.000038537 -0.000041509 0.000003706 -0.000045349 -0.000010764 -0.000023502 0.000064772 -0.000062201 0.000023983 0.000065965 0.000010688 0.000006074 -0.000032387 0.000051794 -0.000023245 0.000112273 0.000027715 0.000009487 -0.000068607 0.000037955 -0.000004270 -0.000064824 -0.000007923 0.000000958 -0.000577848 0.000021779 0.000020665 0.000137362 0.000002081 0.000012105 0.000137192 -0.000021616 -0.000027079 0.000007859 0.000015574 -0.000003315 0.000015579 0.000007187 -0.000004462 -0.000019993 0.000007250 -0.000015333 -0.000034261 0.000027002 -0.000003401 -0.000024026 0.000006828 0.000000596 -0.000011893 -0.000001636 0.000007014 -0.000005513 -0.000013036 0.000012015 0.000004171 -0.000009673 -0.000008993 -0.000012335 -0.000003456 0.000008678 -0.000007961 0.000001149 -0.000004783 -0.000000030 -0.000010443 0.000005656 0.000041481 0.000032492 -0.000006817 228.1835999999999 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000215697 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11659.inp" -scrdir="/scratch/" chk=000215697-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215697 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000573 0.000101 0.136784 0.032506 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.515743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.2411417592 192 444 192 63 63 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 28 28 28 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 0 228.1835999999999 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003408 0.000000 1.629988 8.072020 0.000000 1.628870 7.228615 2.870800 0.000000 6.091850 2.387526 6.754767 6.773103 0.000000 1.846238 7.561154 2.771921 2.790116 6.793414 0.000000 6.966125 3.622048 7.342735 7.842625 1.488867 7.666316 0.000000 8.356854 3.647042 8.810192 9.092107 2.398439 9.077416 1.550642 0.000000 8.415657 2.489498 9.137033 8.974536 2.383101 9.008781 2.440179 1.544288 0.000000 7.044748 1.259684 7.900111 7.508907 1.416117 7.661281 2.406488 2.435907 1.531621 0.000000 4.671418 3.009384 5.390328 5.395825 1.420777 5.430903 2.538318 3.756481 3.768470 2.533465 0.000000 4.143742 2.876325 5.222981 4.498913 2.482715 4.914570 3.849830 4.846673 4.499962 3.015458 1.427433 0.000000 4.133615 4.413682 4.478566 5.211409 2.457053 4.911095 2.898743 4.390118 4.790246 3.794035 1.426086 2.463233 0.000000 1.874909 5.265797 2.835092 2.836174 4.217216 2.927744 5.138838 6.499992 6.545647 5.199110 2.796653 2.418022 2.410374 0.000000 2.831654 4.211399 4.093597 3.114745 3.762433 3.699414 4.992095 6.140389 5.892669 4.418983 2.456021 1.407179 2.832362 1.403753 0.000000 2.822059 5.384410 3.091497 4.081420 3.750330 3.698415 4.304908 5.789762 6.120575 4.987153 2.462250 2.843986 1.407712 1.401831 2.466011 0.000000 7.062765 4.193318 7.385137 8.100405 2.139505 7.531642 1.108284 2.216934 2.991309 3.034417 2.927202 4.276043 2.992074 5.295542 5.304360 4.339270 0.000000 6.775763 4.393006 6.943733 7.691900 2.140043 7.665236 1.103729 2.214177 3.357637 3.246023 2.774466 4.119359 2.754197 5.037668 5.090862 4.069448 1.793158 0.000000 9.165358 4.561606 9.533754 10.005348 3.321958 9.786061 2.208573 1.101708 2.223473 3.370165 4.635279 5.803030 5.092913 7.326689 7.065962 6.497746 2.426461 2.793238 0.000000 8.642207 4.048393 9.032870 9.281686 2.917025 9.554995 2.186274 1.103759 2.184529 2.949696 4.169606 5.181302 4.791778 6.819546 6.446200 6.140425 3.070895 2.386289 1.784133 0.000000 8.841154 2.908205 9.604179 9.467782 2.983324 9.222211 2.974992 2.214575 1.106908 2.151026 4.284114 4.998630 5.243042 6.990759 6.356354 6.553337 3.144416 4.018349 2.457348 3.077803 0.000000 9.150564 2.743352 9.922496 9.564006 3.241418 9.826980 3.379686 2.235652 1.101239 2.169821 4.571375 5.116657 5.685037 7.299047 6.521903 6.980048 4.043067 4.152599 2.833885 2.429983 1.778810 0.000000 5.006510 2.137671 6.199940 5.100323 2.713543 5.702956 4.194861 4.880430 4.222810 2.695068 2.180568 1.090886 3.449088 3.414356 2.174895 3.934809 4.717882 4.619078 5.877389 5.183270 4.718248 4.660357 0.000000 4.977253 4.958106 5.048328 6.172491 2.698606 5.682633 2.531866 4.074315 4.781130 4.103125 2.196513 3.460818 1.092814 3.396633 3.925054 2.155260 2.430156 2.209521 4.596120 4.499744 5.192187 5.733707 4.362053 0.000000 2.946695 4.643490 4.423444 2.665351 4.658174 3.728973 5.975052 7.019665 6.617819 5.097774 3.453800 2.180191 3.926465 2.174920 1.094530 3.450456 6.323096 6.109120 7.980099 7.289343 7.070044 7.142564 2.521355 5.019069 0.000000 2.930117 6.432589 2.625539 4.399625 4.641121 3.724335 4.945291 6.474396 6.972551 5.949516 3.461681 3.938014 2.186671 2.172481 3.450295 1.094411 4.856744 4.567223 7.079203 6.810082 7.379164 7.868554 5.028889 2.498933 4.341924 0.000000 2.370700 8.415468 2.666034 3.463660 7.448919 1.034131 8.179633 9.648001 9.698893 8.414902 6.099381 5.750952 5.378522 3.603876 4.576802 4.101639 7.965707 8.105065 10.294102 10.132738 9.895783 10.564490 6.607550 6.010040 4.699095 3.846707 0.000000 2.377021 7.855932 3.499005 2.693064 7.376833 1.034005 8.372722 9.720242 9.517829 8.110325 6.025804 5.298167 5.692859 3.554814 4.027722 4.537789 8.286033 8.430565 10.472573 10.191015 9.719666 10.277326 5.942385 6.542107 3.772480 4.679759 1.724568 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:8,9,12,13,15,16,7,11,14,10,6,5,2,3,4,1/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s8;s2s5s9;s5;s11;s11;s1;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3671396 0.1988290 0.1824835 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= 7750 NPrTT= 39152 LenC2= 6759 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1119.72120740215 -1119.21906882699 0.502138575160 -1119.89915695849 -0.680088131499 -1119.93710147090 -0.037944512419 -1120.32763298546 -0.390531514556 -1120.32411335752 0.003519627944 -1120.34870428479 -0.024590927275 -1120.36324645654 -0.014542171753 -1120.36363440195 -0.000387945405 -1120.36373695322 -0.000102551275 -1120.36375289725 -0.000015944030 -1120.36375532155 -0.000002424295 -1120.36387901197 -0.000123690421 -1120.36387904318 -0.000000031215 -1120.36387909535 -0.000000052164 -1120.36387934907 -0.000000253726 -1120.36387935753 -0.000000008454 -1120.36387935907 -0.000000001543 -1120.36387935925 -0.000000000179 -1120.36387935928 -0.000000000025 -1120.36387935928 -0.000000000003 -1120.36387936 21 1.115954957188e+03 -4.995791848520e+03 1.577231870214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 4.49D+02 1.26D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 2.30D+02 3.97D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 6.65D-01 1.40D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 3.58D-04 1.95D-03. 65 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 9.29D-08 3.04D-05. 9 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 6.48D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 1.93D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.280 -3.168 151.672 1.587 -2.834 94.350 377.401 -20.050 382.696 -10.304 -15.160 182.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1464.800S 2017-11-23T13:34:27.000+01:00 -88.30854 -18.76653 -18.76641 -18.75898 -14.06815 -14.03038 -10.02201 -9.98061 -9.96652 -9.95959 -9.93992 -9.93656 -9.93523 -9.93254 -9.92810 -9.92417 -7.89929 -5.91894 -5.91787 -5.91632 -0.98001 -0.97309 -0.89993 -0.88403 -0.81794 -0.81032 -0.75935 -0.70951 -0.70428 -0.67718 -0.64099 -0.59428 -0.58068 -0.55995 -0.52654 -0.49132 -0.47847 -0.47642 -0.46751 -0.44868 -0.43971 -0.42969 -0.40940 -0.40445 -0.40233 -0.39535 -0.38926 -0.38557 -0.36590 -0.35995 -0.35137 -0.34255 -0.33336 -0.31437 -0.28970 -0.27335 -0.25479 -0.25281 -0.24336 -0.24144 -0.23563 -0.22203 -0.21607 -0.08728 -0.08060 -0.06339 -0.04203 -0.00846 -0.00027 0.01006 0.04971 0.05462 0.05849 0.07193 0.08470 0.09619 0.10257 0.11759 0.12399 0.12604 0.13411 0.14003 0.15214 0.16362 0.17443 0.18037 0.18423 0.19322 0.20210 0.21534 0.23505 0.23742 0.25755 0.26108 0.26875 0.27853 0.28510 0.29231 0.29797 0.30952 0.31602 0.32925 0.33672 0.34236 0.34983 0.36110 0.36899 0.37147 0.37635 0.38415 0.39761 0.40764 0.41266 0.42004 0.43253 0.43909 0.44485 0.44660 0.47341 0.47853 0.50623 0.51365 0.51567 0.53235 0.55031 0.56876 0.57577 0.59325 0.61003 0.62416 0.62952 0.64259 0.68591 0.68978 0.70502 0.71249 0.75763 0.77104 0.78455 0.78922 0.81179 0.82220 0.83500 0.85676 0.88172 0.88974 0.91134 0.92066 0.93146 0.93858 0.95793 0.96123 0.98140 1.00501 1.02980 1.03638 1.05619 1.07065 1.08455 1.10603 1.12211 1.16325 1.20274 1.24939 1.28350 1.36127 1.38568 1.40215 1.44333 1.48357 1.54093 1.68667 5.03837 5.05484 5.09932 7.35708 22.26550 22.40876 22.50845 22.53790 22.55167 22.58199 22.60661 22.63904 22.70403 22.75790 31.38104 31.50593 41.43096 41.44042 41.53961 191.59781 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.944160 -0.238578 -0.546058 -0.539810 -0.237232 -0.716624 -0.390253 -0.454640 -0.525825 0.180347 0.449710 -0.318751 -0.338110 -0.060293 -0.237930 -0.246430 0.238887 0.245275 0.237239 0.241682 0.250585 0.262443 0.316960 0.253199 0.281204 0.282107 0.334502 0.332233 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 O O O N N C C C C C C C C C C 0.944160 -0.238578 -0.546058 -0.539810 -0.237232 -0.049890 0.093909 0.024281 -0.012797 0.180347 0.449710 -0.001790 -0.084911 -0.060293 0.043274 0.035677 0.00000 -2.19595260e+00 -1.38812731e+00 1.10954107e+00 2.42280093e+02 -3.16799103e+00 1.51672154e+02 1.58717342e+00 -2.83439501e+00 9.43501967e+01 -15.2040 -6.7517 -1.7612 -0.0018 0.0003 0.0021 21.2995 44.1586 57.2490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7242 44.0147 57.2433 97.4650 108.6270 112.0939 145.7988 174.7944 184.9461 196.1130 239.9271 268.3679 303.4408 323.6521 356.7673 382.9960 394.2110 415.9471 453.6478 476.4520 527.6639 538.8633 560.2080 618.6526 630.7542 664.0630 715.0295 736.7372 795.3860 810.7613 827.2775 839.1790 864.1395 898.2309 908.0403 917.2851 950.5074 964.1338 987.1511 997.2570 1035.5902 1061.1636 1070.4851 1073.1618 1101.2377 1131.6982 1161.5663 1193.6903 1196.2018 1210.7641 1231.1142 1285.3921 1300.1359 1315.2012 1323.9467 1361.3857 1390.6618 1415.5846 1452.2807 1477.5383 1482.9439 1494.7650 1533.8121 1586.6479 1597.1481 1635.7196 2978.1436 3008.4251 3026.2627 3054.8407 3090.4294 3102.5252 3156.0366 3159.2320 3176.3993 3194.8977 3361.9784 3529.4537 5.5031 4.6770 3.5493 6.7651 3.5504 1.5855 2.6616 2.8736 8.9268 5.9442 4.2428 2.4949 8.1120 7.9626 6.8924 5.9404 5.3068 2.9839 8.8837 3.7775 2.9350 4.5768 2.7968 6.4645 3.6771 5.4384 3.7121 3.4085 2.9752 2.6110 1.4163 1.7848 1.4514 1.5377 4.0323 4.3692 2.2230 1.4281 5.0824 1.3352 2.1876 2.3911 1.5419 1.7059 3.4413 1.4392 1.2993 1.2853 2.1086 1.7226 1.2056 1.3378 1.5846 1.8774 1.3620 2.2448 5.0489 3.3554 1.0831 1.1509 2.1759 1.1063 1.0852 7.7456 5.8065 11.0845 1.0637 1.0664 1.0652 1.0982 1.0982 1.1025 1.0887 1.0912 1.0957 1.0951 1.0414 1.0999 0.0014 0.0053 0.0069 0.0379 0.0247 0.0117 0.0333 0.0517 0.1799 0.1347 0.1439 0.1059 0.4401 0.4914 0.5169 0.5134 0.4859 0.3042 1.0772 0.5052 0.4815 0.7830 0.5171 1.4577 0.8619 1.4130 1.1182 1.0900 1.1090 1.0112 0.5711 0.7405 0.6385 0.7310 1.9589 2.1660 1.1833 0.7821 2.9180 0.7823 1.3823 1.5864 1.0410 1.1575 2.4588 1.0860 1.0329 1.0791 1.7777 1.4878 1.0766 1.3023 1.5781 1.9134 1.4066 2.4512 5.7529 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