Gaussian 09 GINC-KIMIK2078 CBGUSER 000272498 EM64L-G09RevD.01 14-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 266.21499999999986 0 1 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000272498.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 000272498 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 17 18 18 18 2 3 9 10 13 19 14 19 13 27 28 14 29 30 19 31 32 11 12 13 14 16 20 17 21 16 17 18 22 23 24 25 26 1.4756 1.471 1.7281 1.6908 1.3795 1.3834 1.3766 1.386 1.3751 1.0348 1.0124 1.3802 1.0369 1.0136 1.3783 1.0086 1.0086 1.3985 1.3993 1.4273 1.426 1.3951 1.0941 1.395 1.0972 1.406 1.4054 1.4922 1.0879 1.0879 1.0988 1.0988 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 13 14 13 13 27 14 14 29 19 19 31 1 1 11 1 1 13 9 9 16 9 9 17 4 4 6 5 5 7 16 16 17 11 11 15 12 12 15 15 15 15 24 24 25 4 4 5 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 9 10 9 10 10 19 19 27 28 28 29 30 30 31 32 32 11 12 12 13 14 14 16 20 20 17 21 21 6 10 10 7 10 10 17 18 18 15 22 22 15 23 23 24 25 26 25 26 26 5 8 8 117.5296 106.8951 108.6693 108.2662 108.4171 106.547 116.488 116.4621 120.6546 118.9555 116.6407 120.0024 118.3326 115.9288 119.679 119.6719 118.1503 120.8414 119.5842 119.5688 121.627 121.9226 116.45 120.3998 120.4273 119.1727 120.4699 119.8175 119.7121 115.4305 122.2895 122.2481 115.4316 122.4254 122.0749 119.4852 120.2281 120.2813 120.0718 119.8742 120.0537 120.0011 119.8832 120.1153 112.5411 112.5319 110.5752 106.9331 106.9556 106.9692 125.3685 117.3803 117.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 9 9 19 19 13 13 19 19 14 14 27 27 28 28 29 29 30 30 31 31 32 32 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 9 9 20 20 9 9 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 19 19 14 14 19 19 13 13 13 13 14 14 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 11 12 11 12 11 12 13 14 13 14 13 14 6 10 5 8 7 10 4 8 4 10 4 10 5 10 5 10 4 5 4 5 16 20 16 20 17 21 17 21 4 6 4 6 5 7 5 7 15 22 15 22 15 23 15 23 11 22 11 22 12 23 12 23 24 25 26 24 25 26 -178.2694 0.8624 -50.7565 128.3753 65.6754 -115.1928 -26.3518 153.8895 -155.1608 25.0805 88.5082 -91.2506 -178.902 -0.9164 -5.4786 174.8119 177.4168 0.3611 5.7563 -174.5337 -164.0207 17.9928 -6.5585 175.455 161.3591 -21.5738 9.1136 -173.8193 170.6967 -9.0369 8.9515 -170.7821 179.786 -0.0643 0.6541 -179.1963 -179.7877 -0.0526 -0.6447 179.0904 -173.5151 4.3338 6.2562 -175.8949 173.8054 -3.0564 -5.9652 177.173 -0.2387 179.9502 179.6135 -0.1976 0.2192 179.9767 -179.5162 0.2413 -0.1895 179.6214 -179.3444 0.4665 0.199 -179.5579 179.3535 -0.4034 -151.2089 -30.3052 89.2485 29.643 150.5467 -89.8996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9299 LenP2D= 29850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00732 0.01169 0.01494 0.01567 0.01775 0.01816 0.01904 0.01918 0.01937 0.01957 0.01981 0.02032 0.02075 0.02083 0.02095 0.02103 0.02108 0.02126 0.02138 0.02163 0.03132 0.04166 0.04537 0.05470 0.07155 0.07308 0.09926 0.10764 0.13013 0.14473 0.15592 0.15932 0.15977 0.15993 0.15999 0.16000 0.16000 0.16003 0.16017 0.16042 0.16064 0.16264 0.16809 0.19796 0.21531 0.22006 0.23056 0.24322 0.24723 0.24967 0.24995 0.25040 0.25136 0.25344 0.26581 0.29707 0.31271 0.33417 0.33629 0.33816 0.33996 0.34039 0.34545 0.35037 0.35052 0.38535 0.40103 0.41594 0.41845 0.41940 0.43136 0.45065 0.45333 0.45544 0.45726 0.45981 0.46205 0.46233 0.46457 0.46602 0.47219 0.48395 0.48689 0.49521 0.50188 0.52851 0.54274 0.75028 0.86259 RFO step: Lambda=-4.05322753D-08. 1 2 3 0.00192510 0.00000181 0.00000000 0.00000132 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.12371 3.12055 3.58297 3.51425 2.59047 2.58908 2.58944 2.59048 2.58667 1.94628 1.92391 2.58970 1.94758 1.92431 2.59647 1.91997 1.91999 2.65345 2.65043 2.71176 2.71140 2.66835 2.06787 2.67004 2.06799 2.68522 2.68309 2.86844 2.07141 2.07128 2.08559 2.08606 2.09244 2.08784 1.84222 1.90284 1.85652 1.89832 1.86323 2.03550 2.03514 2.08106 2.04241 2.14060 2.07680 2.03919 2.13914 2.07939 2.07931 2.12396 2.07030 2.05886 2.15355 2.10554 2.10384 2.07356 2.05460 2.11100 2.11754 2.05547 2.09961 2.12790 2.03838 2.09681 2.14798 2.03810 2.09745 2.14762 2.07147 2.10449 2.10688 2.11579 2.08149 2.08589 2.11529 2.08213 2.08576 1.94791 1.94749 1.93311 1.88719 1.87291 1.87180 2.22132 2.03120 2.03044 -2.83841 0.27122 -0.60329 2.50635 1.42155 -1.75200 -0.42826 2.73694 -2.73244 0.43276 1.55403 -1.56395 3.12124 -0.02499 -0.06580 3.09945 -3.12508 0.02282 0.06692 -3.09832 -2.95432 0.19206 -0.01595 3.13044 2.93010 -0.21800 0.03416 -3.11394 3.11399 -0.00659 0.00660 -3.11399 3.13117 0.00099 0.02339 -3.10680 -3.12901 -0.00905 -0.02102 3.09894 -3.01284 0.12380 0.10554 -3.04100 3.01399 -0.12088 -0.10441 3.04390 -0.01186 3.13551 3.11827 -0.01753 0.00706 -3.13942 -3.11254 0.02417 -0.00085 3.13494 -3.11452 0.02128 0.00333 -3.13336 3.11696 -0.01973 -2.67986 -0.56623 1.51771 0.49023 2.60386 -1.59539 -0.00002 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0.00001 0.00000 -0.00131 -0.00132 -0.00132 -0.00133 -0.00130 -0.00131 0.00002 -0.00002 0.00007 0.00003 -0.00002 -0.00007 -0.00006 -0.00004 0.00017 -0.00024 -0.00001 0.00004 -0.00017 0.00024 0.00001 -0.00001 0.00002 0.00000 -0.00017 -0.00022 0.00012 0.00007 0.00011 -0.00025 0.00026 -0.00010 -0.00008 -0.00011 -0.00007 -0.00010 0.00006 0.00015 0.00005 0.00015 -0.00011 -0.00009 -0.00007 -0.00005 0.00011 0.00016 0.00007 0.00012 0.00003 0.00000 0.00006 0.00004 0.00001 0.00002 -0.00009 -0.00007 0.00002 0.00005 -0.00003 -0.00001 -0.00005 -0.00006 0.00001 0.00000 0.00024 0.00025 0.00025 0.00018 0.00019 0.00019 -0.00010 -0.00004 -0.00029 0.00008 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00005 0.00010 0.00005 0.00000 -0.00015 -0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00008 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0.00016 0.00026 0.00006 0.00028 -0.00033 -0.00011 0.00002 -0.00016 0.00041 0.00023 0.00002 -0.00002 0.00025 0.00022 -0.00011 -0.00003 -0.00020 -0.00012 0.00003 0.00006 0.00006 0.00009 0.00002 -0.00007 -0.00001 -0.00010 -0.00074 -0.00072 -0.00075 -0.00071 -0.00069 -0.00072 3.12360 3.12049 3.58277 3.51440 2.59044 2.58910 2.58943 2.59046 2.58667 1.94627 1.92391 2.58967 1.94760 1.92430 2.59648 1.91996 1.91998 2.65350 2.65044 2.71176 2.71140 2.66831 2.06789 2.67003 2.06802 2.68525 2.68307 2.86843 2.07141 2.07128 2.08558 2.08606 2.09244 2.08773 1.84224 1.90297 1.85667 1.89831 1.86303 2.03548 2.03515 2.08107 2.04241 2.14060 2.07673 2.03924 2.13931 2.07940 2.07929 2.12401 2.07039 2.05881 2.15352 2.10547 2.10388 2.07359 2.05459 2.11107 2.11746 2.05549 2.09951 2.12797 2.03839 2.09683 2.14795 2.03814 2.09743 2.14759 2.07146 2.10447 2.10691 2.11581 2.08149 2.08588 2.11529 2.08212 2.08577 1.94790 1.94745 1.93309 1.88723 1.87294 1.87181 2.22134 2.03117 2.03045 -2.84074 0.26921 -0.60566 2.50430 1.41915 -1.75408 -0.42892 2.73668 -2.73304 0.43256 1.55335 -1.56423 3.12103 -0.02500 -0.06549 3.09928 -3.12505 0.02268 0.06669 -3.09808 -2.95419 0.19198 -0.01571 3.13046 2.93066 -0.21727 0.03407 -3.11385 3.11470 -0.00631 0.00625 -3.11476 3.13139 0.00098 0.02327 -3.10715 -3.12919 -0.00913 -0.02086 3.09920 -3.01279 0.12409 0.10521 -3.04110 3.01402 -0.12104 -0.10400 3.04413 -0.01185 3.13550 3.11852 -0.01732 0.00695 -3.13945 -3.11274 0.02405 -0.00082 3.13501 -3.11446 0.02137 0.00335 -3.13343 3.11695 -0.01983 -2.68060 -0.56695 1.51696 0.48952 2.60317 -1.59611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.006812 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 17 18 18 18 2 3 9 10 13 19 14 19 13 27 28 14 29 30 19 31 32 11 12 13 14 16 20 17 21 16 17 18 22 23 24 25 26 1.653 1.6513 1.896 1.8597 1.3708 1.3701 1.3703 1.3708 1.3688 1.0299 1.0181 1.3704 1.0306 1.0183 1.374 1.016 1.016 1.4041 1.4025 1.435 1.4348 1.412 1.0943 1.4129 1.0943 1.421 1.4198 1.5179 1.0961 1.0961 1.1036 1.1039 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 13 14 13 13 27 14 14 29 19 19 31 1 1 11 1 1 13 9 9 16 9 9 17 4 4 6 5 5 7 16 16 17 11 11 15 12 12 15 15 15 15 24 24 25 4 4 5 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 9 10 9 10 10 19 19 27 28 28 29 30 30 31 32 32 11 12 12 13 14 14 16 20 20 17 21 21 6 10 10 7 10 10 17 18 18 15 22 22 15 23 23 24 25 26 25 26 26 5 8 8 119.6245 105.5513 109.025 106.3705 108.7658 106.7552 116.6254 116.6047 119.2362 117.0212 122.6473 118.9916 116.8371 122.5638 119.1405 119.1354 121.6941 118.6197 117.9639 123.3893 120.6387 120.5414 118.8063 117.7197 120.9511 121.3259 117.7695 120.299 121.9194 116.7907 120.1385 123.0703 116.7747 120.1749 123.0494 118.6865 120.5784 120.7155 121.2258 119.2606 119.5129 121.1971 119.2971 119.5053 111.6069 111.583 110.7593 108.128 107.3099 107.2462 127.2725 116.3793 116.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 9 9 19 19 13 13 19 19 14 14 27 27 28 28 29 29 30 30 31 31 32 32 1 1 12 12 1 1 11 11 1 1 14 14 1 1 13 13 9 9 20 20 9 9 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 19 19 14 14 19 19 13 13 13 13 14 14 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 11 12 11 12 11 12 13 14 13 14 13 14 6 10 5 8 7 10 4 8 4 10 4 10 5 10 5 10 4 5 4 5 16 20 16 20 17 21 17 21 4 6 4 6 5 7 5 7 15 22 15 22 15 23 15 23 11 22 11 22 12 23 12 23 24 25 26 24 25 -162.6288 15.54 -34.5658 143.603 81.4488 -100.3824 -24.5377 156.8152 -156.5573 24.7956 89.0392 -89.6079 178.834 -1.4321 -3.7701 177.5854 -179.0538 1.3076 3.8345 -177.5206 -169.2703 11.0043 -0.9138 179.3608 167.8823 -12.4905 1.957 -178.4158 178.4187 -0.3777 0.378 -178.4183 179.4028 0.0566 1.3399 -178.0063 -179.2793 -0.5183 -1.2045 177.5564 -172.6231 7.0934 6.0471 -174.2363 172.6891 -6.9259 -5.9825 174.4025 -0.6797 179.6517 178.6639 -1.0046 0.4045 -179.8757 -178.3351 1.3846 -0.0487 179.619 -178.4487 1.219 0.1909 -179.5283 178.5887 -1.1305 -153.5446 -32.4423 86.9584 28.088 149.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.21499999999986 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475631 0.000000 1.470995 2.519502 0.000000 4.009473 4.350139 5.006613 0.000000 4.009712 5.009222 4.340157 2.460615 0.000000 3.061696 2.653992 4.398083 2.328741 4.178537 0.000000 3.065270 4.403057 2.646388 4.183389 2.330663 4.898495 0.000000 5.816306 6.485959 6.478632 2.359510 2.360157 4.686334 4.687646 0.000000 1.728056 2.577948 2.596820 4.719291 4.742683 3.774619 3.818110 6.395616 0.000000 1.690755 2.575542 2.567875 2.458352 2.456396 2.454069 2.455362 4.133946 2.740264 0.000000 2.723904 3.883719 3.117045 5.202912 4.692052 4.805213 3.585053 6.433534 1.398452 3.321118 0.000000 2.707738 2.854485 3.719773 5.387300 5.893488 3.971146 5.194885 7.265937 1.399303 3.768164 2.417645 0.000000 2.725164 2.977171 3.864697 1.379472 2.805151 1.375116 3.714313 3.600326 3.564938 1.427250 4.293195 4.210526 0.000000 2.727993 3.868824 2.969549 2.804676 1.376640 3.709884 1.380205 3.598162 3.594727 1.426012 3.664926 4.832147 2.425622 0.000000 4.535306 5.152125 5.190472 6.723385 6.774680 5.905378 5.994429 8.088605 2.807333 5.280144 2.426709 2.425269 5.838409 5.893631 0.000000 4.020233 4.999175 4.444582 6.200619 5.797300 5.774735 4.841120 7.316468 2.424186 4.598221 1.395147 2.795017 5.389669 4.924100 1.405955 0.000000 4.009767 4.246142 4.888449 6.357241 6.810880 5.099019 6.134957 8.061687 2.425647 4.932704 2.796846 1.395000 5.324232 5.849223 1.405438 2.428397 0.000000 6.027416 6.598433 6.637964 7.993763 8.050540 7.233200 7.328268 9.219117 4.299474 6.719828 3.793580 3.792939 7.206190 7.264762 1.492173 2.513099 2.513325 0.000000 4.445746 5.140295 5.134243 1.383386 1.386045 3.583642 3.588302 1.378310 5.128938 2.759159 5.285631 6.045822 2.349251 2.348780 7.063270 6.294791 6.948540 8.302387 0.000000 2.889418 4.274260 2.909777 5.122701 4.102920 5.131879 2.731890 6.046090 2.168503 3.188784 1.094076 3.413659 4.350313 3.104245 3.413209 2.152093 3.890862 4.663847 4.935545 0.000000 2.851735 2.408906 3.969683 5.446480 6.284391 3.631535 5.714485 7.541145 2.165382 3.970824 3.412389 1.097241 4.195515 5.224318 3.418664 3.892227 2.160387 4.672085 6.299733 4.321685 0.000000 4.878384 5.979137 5.122406 6.807450 6.113562 6.664480 5.122470 7.618620 3.408090 5.296448 2.154554 3.882942 6.137863 5.366038 2.166194 1.087939 3.416235 2.724314 6.711090 2.470378 4.980139 0.000000 4.862242 4.833060 5.796208 7.059578 7.752479 5.598498 7.175656 8.855874 3.409426 5.806599 3.884755 2.154511 6.035106 6.820191 2.166378 3.416718 1.087931 2.725971 7.774027 4.978767 2.480904 4.319190 0.000000 6.529356 6.907876 7.305887 8.243311 8.596775 7.339025 8.077825 9.564289 4.831399 7.185317 4.560166 4.062966 7.482500 7.861324 2.165896 3.396678 2.690221 1.098829 8.687343 5.505418 4.768987 3.723241 2.494656 0.000000 6.533436 7.264536 7.097716 8.150671 8.033975 7.690375 7.409784 9.111915 4.830293 7.019404 4.064238 4.557281 7.512308 7.383174 2.165785 2.691998 3.394540 1.098830 8.311717 4.760699 5.510024 2.497043 3.721527 1.765840 0.000000 6.489761 7.041787 6.923494 8.855174 8.786317 7.996718 7.815881 10.117679 4.793866 7.372296 4.281031 4.283887 7.980322 7.901958 2.143721 3.033121 3.038109 1.101621 9.144342 5.105258 5.118439 3.143042 3.152516 1.768340 1.768497 0.000000 2.714143 1.863009 4.031773 3.271444 4.814726 1.034811 5.095884 5.617900 3.522525 2.702581 4.748835 3.566045 2.100674 4.090181 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74086 1.22762 0.97468 1.00609 1.13079 0.48432 1.80074 1.80000 1.79983 0.20792 0.20701 0.20818 0.76508 0.75692 0.74717 0.47966 0.21624 0.42800 1.13248 0.85916 0.94649 1.03116 1.26050 0.99669 1.16454 0.48271 0.29626 0.44441 1.13249 0.85916 0.94717 1.03154 1.26464 1.02903 1.12594 0.47411 0.32188 0.40333 1.15968 0.83044 0.87745 0.73336 0.94791 1.04296 0.95876 0.18482 0.18880 0.20322 1.15968 0.83043 0.87699 0.73629 0.94868 1.06076 0.94015 0.18286 0.22841 0.16653 1.15910 0.83125 0.82200 0.76386 1.10572 0.95086 1.09014 0.38839 0.18016 0.35099 1.15911 0.83122 0.82229 0.76989 1.10512 0.95504 1.08164 0.39714 0.18661 0.34168 1.15907 0.83133 0.82535 0.72410 1.06429 1.00815 1.08424 0.34504 0.16464 0.36757 1.17421 0.81384 0.74365 0.52006 0.86469 0.94245 0.87400 0.04109 0.02591 0.05646 1.17391 0.81410 0.72055 0.48734 0.89746 0.91562 0.95528 0.11503 0.07872 0.14158 1.17436 0.81397 0.75578 0.52198 0.88778 0.91653 0.81839 0.10317 0.13348 0.08770 1.17438 0.81399 0.75469 0.54672 0.86579 0.91689 0.83541 0.03000 0.16816 0.17346 1.17447 0.81403 0.77888 0.24751 0.82803 0.88297 0.81692 0.06247 0.06816 0.08120 1.17447 0.81404 0.77802 0.26710 0.82850 0.88446 0.81579 0.05778 0.08423 0.07579 1.17442 0.81401 0.76466 0.36617 0.86342 0.90138 0.81629 -0.02808 -0.19421 0.03598 1.17436 0.81403 0.75267 0.54027 0.87383 0.91403 0.84308 0.09899 0.15916 0.21839 1.17436 0.81403 0.75248 0.53905 0.88316 0.91419 0.83348 0.16892 0.14745 0.15673 1.17415 0.81431 0.72443 0.72524 0.90029 0.94010 0.91273 0.17181 0.25244 0.20165 1.17449 0.81437 0.78545 0.24977 0.81914 0.87927 0.81039 0.10128 0.28067 0.09230 0.51177 0.21370 0.50786 0.21277 0.51813 0.23444 0.51817 0.23417 0.51158 0.25724 0.51162 0.25719 0.50768 0.24862 0.46659 0.15600 0.49354 0.18536 0.46534 0.15728 0.49355 0.18680 0.49373 0.17999 0.49364 0.17989 -0.8069 0.1124 4.6756 4.7460 -92.8321 -104.8830 -128.2077 2.4564 -0.2778 1.3924 15.8089 3.7579 -19.5668 2.4564 -0.2778 1.3924 41.5844 -5.5935 81.6007 19.5219 -5.9162 89.5809 36.7340 5.7856 3.0759 -6.2777 -4075.0854 -908.9011 -1439.7814 -1.0224 214.2610 -56.5991 -45.1248 74.0923 -33.5763 -922.2625 -826.1848 -424.5138 14.2477 -20.7491 -19.8583 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 0 266.21499999999986 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652994 0.000000 1.651326 2.856196 0.000000 4.142338 4.567143 5.272352 0.000000 4.141078 5.278563 4.557802 2.455833 0.000000 3.166692 2.781496 4.663210 2.333296 4.185816 0.000000 3.164074 4.666742 2.772519 4.187184 2.333997 4.919262 0.000000 5.929489 6.698565 6.690100 2.331910 2.331983 4.665127 4.665862 0.000000 1.896025 2.829810 2.843712 4.944511 4.948168 4.020618 4.027370 6.595369 0.000000 1.859663 2.862668 2.856756 2.431813 2.431627 2.465055 2.466046 4.078440 3.014335 0.000000 2.849030 4.107638 3.165205 5.644564 5.092103 5.186155 3.871447 6.896636 1.404143 3.698202 0.000000 2.838309 3.041474 4.039760 5.377536 5.912039 4.043950 5.330617 7.225642 1.402549 3.879119 2.471105 0.000000 2.870113 3.201850 4.154453 1.370818 2.818845 1.368806 3.746110 3.572760 3.819646 1.434999 4.710375 4.255481 0.000000 2.868599 4.159500 3.193459 2.818500 1.370274 3.744584 1.370409 3.572232 3.824014 1.434813 4.026936 4.916763 2.470249 0.000000 4.697872 5.373978 5.398059 6.977162 6.988078 6.205432 6.225876 8.335056 2.801981 5.542116 2.468457 2.467900 6.109341 6.121058 0.000000 4.160395 5.218835 4.534201 6.624124 6.170898 6.159862 5.126853 7.776668 2.410380 4.943682 1.412031 2.834042 5.784789 5.255677 1.420960 0.000000 4.154092 4.438969 5.176254 6.403255 6.858111 5.247894 6.291345 8.069419 2.410417 5.080842 2.834771 1.412925 5.427280 5.959441 1.419828 2.443753 0.000000 6.215460 6.835232 6.858672 8.281358 8.292454 7.569338 7.589081 9.508180 4.319733 7.005703 3.857082 3.858043 7.506059 7.517452 1.517913 2.552975 2.553741 0.000000 4.559754 5.364326 5.356427 1.370085 1.370822 3.571403 3.572934 1.373992 5.327823 2.705554 5.717637 6.018623 2.332310 2.332214 7.289969 6.708574 6.966640 8.564154 0.000000 2.965341 4.463735 2.777621 5.716175 4.706143 5.558401 3.128759 6.724942 2.179339 3.641749 1.094269 3.456831 4.865052 3.616106 3.465048 2.190413 3.928784 4.741707 5.563727 0.000000 2.935903 2.537873 4.324941 5.241362 6.162670 3.508791 5.774017 7.306614 2.171041 3.952366 3.452441 1.094333 4.056504 5.198170 3.468353 3.927835 2.197491 4.749155 6.094475 4.345046 0.000000 5.018883 6.204085 5.146741 7.348730 6.604639 7.114676 5.456296 8.247809 3.406119 5.691186 2.169889 3.930176 6.612783 5.768463 2.180650 1.096142 3.438070 2.755921 7.262340 2.516868 5.023889 0.000000 5.009315 5.009335 6.129376 6.992563 7.716845 5.667714 7.308587 8.734341 3.405970 5.902258 3.930826 2.171033 6.050285 6.878467 2.179495 3.438134 1.096074 2.757486 7.682876 5.024781 2.528125 4.345405 0.000000 6.707910 7.146436 7.549285 8.430328 8.721667 7.634701 8.259754 9.713932 4.841768 7.404483 4.622881 4.107413 7.707918 8.026397 2.180795 3.435795 2.711619 1.103646 8.828544 5.583931 4.831183 3.763638 2.500456 0.000000 6.710252 7.525347 7.249400 8.521947 8.308424 8.097997 7.635666 9.496550 4.840986 7.319517 4.117069 4.612686 7.872280 7.638198 2.180685 2.726997 3.422602 1.103894 8.646444 4.837704 5.575384 2.530180 3.743241 1.787386 0.000000 6.671216 7.217292 7.156870 9.140062 9.092945 8.279155 8.170222 10.443476 4.813697 7.680598 4.331993 4.356734 8.268067 8.214846 2.172915 3.060745 3.093619 1.107270 9.437977 5.163538 5.204772 3.155042 3.211361 1.780812 1.780282 0.000000 2.729696 1.896660 4.230683 3.265698 4.793492 1.029929 5.072941 5.581308 3.677900 2.679620 4.973566 3.620917 2.076411 4.086406 5.974134 5.975181 4.921647 7.370665 4.397553 5.397707 2.938195 6.982513 5.323752 7.471478 8.002245 7.967161 0.000000 4.183268 3.680767 5.675338 2.469669 4.710358 1.018091 5.768148 4.694233 4.923527 3.359282 6.079475 4.786705 2.043623 4.512111 6.892682 6.960162 5.880379 8.175555 3.831890 6.491706 4.171665 7.915183 6.164530 8.125291 8.702976 8.930531 1.796828 0.000000 2.728638 4.230463 1.887741 4.791659 3.263737 5.070080 1.030613 5.579216 3.697665 2.679063 3.566673 5.051671 4.085012 2.075880 6.013048 4.898995 6.055435 7.409623 4.396015 2.779206 5.491154 5.264373 7.087853 8.138505 7.544116 7.869798 5.012739 6.004696 0.000000 4.181471 5.677689 3.671720 4.708865 2.467829 5.765775 1.018299 4.692189 4.937918 3.358936 4.603964 6.250111 4.511372 2.043270 6.928881 5.749624 7.123792 8.212801 3.830761 3.756700 6.743344 5.920207 8.155199 8.914847 8.141439 8.808588 6.005661 6.550013 1.796893 0.000000 6.484612 7.409567 7.050490 3.257233 2.500261 5.575000 4.728289 1.016002 7.122668 4.658449 7.250892 7.870402 4.393819 3.862270 8.790356 8.111370 8.666294 9.925854 2.068735 6.952966 8.050490 8.463934 9.391909 10.197970 9.816479 10.856674 6.446605 5.674851 5.712798 4.534025 0.000000 6.485552 7.060122 7.402040 2.500634 3.257480 4.728323 5.576075 1.016014 7.121177 4.658871 7.540989 7.588672 3.863225 4.393567 8.784390 8.365992 8.411375 9.919437 2.068692 7.480322 7.564617 8.896390 8.973016 10.019635 9.948126 10.885518 5.715361 4.536652 6.444678 5.672919 1.774605 0.000000 0.5276489 0.2137658 0.2066866 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9184 LenP2D= 29279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1247.32012720829 -1247.28867751603 0.031449692266 -1247.75597831535 -0.467300799323 -1247.82926973897 -0.073291423617 -1247.90695482005 -0.077685081087 -1247.91261417672 -0.005659356671 -1247.91314159936 -0.000527422636 -1247.91323286965 -0.000091270290 -1247.91323904550 -0.000006175851 -1247.91323302643 0.000006019067 -1247.91323284642 0.000000180019 -1247.91323345385 -0.000000607439 -1247.91323359293 -0.000000139074 -1247.91323362135 -0.000000028426 -1247.91323362414 -0.000000002788 -1247.91323362419 -0.000000000050 -1247.91323362418 0.000000000009 -1247.91323362424 -0.000000000055 -1247.91323362 18 1.244495197903e+03 -6.182680306723e+03 2.063351575485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17472260e-01 4.42262552e-02 1.83950746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003554091 0.001460415 0.076785052 -0.004485525 -0.138807772 -0.076222892 -0.005805290 0.133070173 -0.096212488 0.000798837 0.009057313 0.001630551 0.001447666 -0.008681589 0.003416678 -0.002884118 -0.006004239 -0.011316109 -0.001856445 0.005092216 -0.013206182 -0.002944124 -0.000638385 -0.008781539 -0.051161687 -0.002568337 0.037625476 0.058166424 0.002621188 0.042110722 0.009324978 0.015282016 -0.001350732 0.005158614 -0.015705067 -0.011219687 0.007904674 -0.013413884 0.010117610 0.006319893 0.014787666 0.008276350 -0.004655118 -0.001462038 0.004943396 0.000801115 -0.000080839 -0.000471448 -0.000544583 0.001264986 0.000499278 -0.010786088 0.000158460 0.007908403 -0.011380235 -0.000745391 -0.011071107 0.001990779 0.000845566 -0.000763905 0.001606409 0.001968022 -0.000077447 -0.000875595 0.003809977 0.002963419 -0.002986159 -0.003896153 0.000666370 -0.000508664 -0.003750472 -0.000221141 0.001146391 0.003066416 0.001994152 -0.003703612 0.001415326 -0.001439988 0.001388062 0.008528848 0.005825084 0.006150471 -0.000148491 0.008739774 0.000759142 -0.007820154 0.007962622 0.006108931 0.001101863 0.008639547 -0.000459475 0.009277029 0.000426851 -0.000481575 -0.009084670 0.001823331 0.138807772 0.027092392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.98593923908 -1247.98600110271 -0.000061863636 -1247.98599987851 0.000001224203 -1247.98600135785 -0.000001479343 -1247.98600145881 -0.000000100955 -1247.98600151358 -0.000000054775 -1247.98600151550 -0.000000001914 -1247.98600151558 -0.000000000083 -1247.98600151562 -0.000000000041 -1247.98600151562 0.000000000000 -1247.98600152 10 1.242944636051e+03 -6.076083523305e+03 2.011249799455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296222 -18.760071 -18.759459 -14.017541 -14.012160 -14.012058 -13.989846 -13.989635 -10.008441 -10.001933 -10.001874 -9.956274 -9.940075 -9.939494 -9.934565 -9.932918 -9.926523 -9.926204 -9.907336 -7.887488 -5.907348 -5.905711 -5.904464 -0.963848 -0.926783 -0.879019 -0.865118 -0.858849 -0.806566 -0.805784 -0.781795 -0.737548 -0.716355 -0.700070 -0.659734 -0.623106 -0.593733 -0.590610 -0.573692 -0.541336 -0.533893 -0.512363 -0.494247 -0.479613 -0.475570 -0.448762 -0.440935 -0.427499 -0.425218 -0.418516 -0.418099 -0.409058 -0.399314 -0.395992 -0.389383 -0.388471 -0.356271 -0.340479 -0.336450 -0.333435 -0.323944 -0.321624 -0.274967 -0.251287 -0.249396 -0.243407 -0.242936 -0.237614 -0.230277 -0.219968 -0.206805 -0.206387 -0.198768 -0.077757 -0.063755 -0.060242 -0.044247 -0.033792 -0.010044 0.001537 0.007838 0.071242 0.075875 0.081156 0.085025 0.094210 0.095313 0.103872 0.111810 0.121981 0.131624 0.138981 0.141919 0.152843 0.155574 0.165458 0.172560 0.184473 0.191007 0.201885 0.205102 0.212858 0.227213 0.231036 0.239682 0.248686 0.253588 0.265026 0.268752 0.270172 0.286234 0.294314 0.296830 0.311093 0.321598 0.331753 0.332559 0.335149 0.342810 0.345338 0.364980 0.367746 0.370638 0.377359 0.380164 0.389057 0.390983 0.402507 0.404120 0.409847 0.415282 0.416468 0.432329 0.445295 0.457018 0.469459 0.476567 0.482195 0.486117 0.496326 0.510282 0.524734 0.536371 0.547900 0.561980 0.590865 0.599352 0.601395 0.608196 0.612253 0.621594 0.650771 0.655085 0.656480 0.659918 0.677712 0.701433 0.717812 0.726980 0.748538 0.763236 0.777159 0.788707 0.800999 0.804392 0.835575 0.859749 0.862023 0.880264 0.887810 0.889967 0.910547 0.927610 0.932104 0.961207 0.966532 0.987212 0.990199 1.009062 1.020697 1.025759 1.060457 1.068462 1.080480 1.083572 1.101175 1.118139 1.162960 1.184174 1.220587 1.236269 1.266211 1.288570 1.338564 1.356128 1.406237 1.435636 1.457764 1.491473 1.539517 1.563022 5.082728 5.133757 5.196129 7.477656 22.271127 22.323177 22.453681 22.519991 22.551994 22.561284 22.598802 22.637672 22.682504 22.693994 22.764379 31.447167 31.477135 31.487963 31.558749 31.572374 41.440177 41.460090 191.738807 121.098149 29.119096 29.119192 22.045863 22.045073 22.045100 22.045669 22.045671 15.958665 15.956901 15.958178 15.953337 15.953005 15.956782 15.954585 15.954552 15.954947 15.955057 15.955993 18.407276 17.469464 17.474918 17.477044 2.521936 1.848321 2.340691 2.409567 1.929149 1.683671 1.829284 2.134764 1.923289 1.760411 1.622411 1.927394 1.935173 1.752664 1.885596 1.463432 1.578711 1.373946 1.604136 1.424268 1.459080 1.527646 1.937098 1.429051 1.631057 1.757757 1.732113 1.805443 1.322069 1.184551 1.381201 1.187289 2.089784 1.196655 1.055376 1.489854 1.351668 1.368438 1.357947 1.990217 1.684757 1.570472 1.740138 1.997744 2.167985 2.119183 1.741917 1.865862 1.859495 1.617138 2.321158 2.671285 1.431916 1.962679 1.957387 2.795982 2.480327 2.597647 1.440196 1.574212 1.581114 1.259639 1.456974 1.806834 1.760886 1.341187 1.161091 1.323599 1.431747 1.328399 1.419744 1.505790 1.255858 1.252910 1.577745 1.355708 1.748918 1.659955 1.709614 1.365933 1.373836 1.284728 1.387511 1.196677 1.435954 1.393903 1.406815 1.522716 1.639508 1.355927 1.454828 2.024189 1.881766 2.397238 1.475801 1.551075 1.604353 1.929506 1.728421 1.981837 2.228493 2.302797 2.131763 2.172931 2.109615 2.134309 1.852128 1.583570 1.690446 2.493668 2.312178 1.926986 2.387660 1.893678 2.232782 2.190006 2.552010 2.073114 2.736089 3.262254 2.446208 2.051060 2.218597 2.685841 2.336750 3.184941 2.612850 2.727407 2.068885 2.227401 2.215253 2.433849 2.088186 2.443766 2.374166 2.422528 2.467832 2.342590 2.556006 2.575169 2.823976 2.561056 2.644527 3.038556 2.574620 3.087335 2.781457 2.792046 2.773672 2.956543 3.189414 2.944763 2.978436 2.891387 2.941296 2.868392 3.131156 3.070137 2.746666 2.735568 2.962986 2.848283 2.911473 3.193276 2.602397 2.667923 2.647794 2.563623 2.674579 3.507506 2.967469 3.744624 3.498210 3.909050 3.917951 4.114957 4.733535 3.889271 13.866564 13.815016 13.865269 29.826084 57.409721 57.406293 57.400963 57.411493 57.407595 57.402427 57.401865 57.384188 57.395172 57.390749 57.383446 80.070067 80.073696 80.070572 80.073966 80.071005 105.854781 105.851835 495.515670 1.242944636051D+03 PT5075.900S 2018-03-14T13:31:45.000+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 29 30 31 32 S O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 1.018889 -0.614390 -0.589306 -0.127400 -0.130789 -0.642455 -0.649736 -0.573783 -0.056354 -0.299599 -0.213127 -0.279499 0.245371 0.219825 0.485966 -0.388807 -0.383851 -0.817149 -0.007128 0.274531 0.279366 0.247426 0.247656 0.231181 0.231184 0.243697 0.377411 0.321103 0.377373 0.319648 0.326282 0.326464 0.00000 -14.01206 -13.98985 -13.98964 -10.00844 -10.00193 -10.00187 -9.95627 -9.94008 -9.93949 -9.93456 -9.93292 -9.92652 -9.92620 -9.90734 -7.88749 -5.90735 -5.90571 -5.90446 -0.96385 -0.92678 -0.87902 -0.86512 -0.85885 -0.80657 -0.80578 -0.78180 -0.73755 -0.71635 -0.70007 -0.65973 -0.62311 -0.59373 -0.59061 -0.57369 -0.54134 -0.53389 -0.51236 -0.49425 -0.47961 -0.47557 -0.44876 -0.44093 -0.42750 -0.42522 -0.41852 -0.41810 -0.40906 -0.39931 -0.39599 -0.38938 -0.38847 -0.35627 -0.34048 -0.33645 -0.33344 -0.32394 -0.32162 -0.27497 -0.25129 -0.24940 -0.24341 -0.24294 -0.23761 -0.23028 -0.21997 -0.20680 -0.20639 -0.19877 -0.07776 -0.06375 -0.06024 -0.04425 -0.03379 -0.01004 0.00154 0.00784 0.07124 0.07588 0.08116 0.08502 0.09421 0.09531 0.10387 0.11181 0.12198 0.13162 0.13898 0.14192 0.15284 0.15557 0.16546 0.17256 0.18447 0.19101 0.20189 0.20510 0.21286 0.22721 0.23104 0.23968 0.24869 0.25359 0.26503 0.26875 0.27017 0.28623 0.29431 0.29683 0.31109 0.32160 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22740 0.97788 1.00503 1.11377 0.69318 1.79801 1.79634 1.79697 0.20934 0.20823 0.20924 0.71053 0.69973 0.69745 0.51091 0.30137 0.47572 1.13282 0.85897 0.97256 1.01607 1.25972 0.88301 1.13159 0.51552 0.31870 0.47009 1.13282 0.85898 0.97265 1.01709 1.26318 0.89501 1.11482 0.51440 0.32611 0.45718 1.15964 0.83046 0.87687 0.72082 0.95632 1.04906 0.95918 0.18347 0.19961 0.19230 1.15964 0.83046 0.87677 0.72188 0.95601 1.05418 0.95413 0.18255 0.21182 0.18165 1.15908 0.83127 0.82068 0.76022 1.10735 0.95259 1.09169 0.38667 0.18730 0.34582 1.15908 0.83126 0.82061 0.76209 1.10776 0.95369 1.08898 0.39197 0.18993 0.34174 1.15906 0.83136 0.82287 0.72511 1.07308 1.00348 1.07945 0.35396 0.17838 0.36309 1.17446 0.81387 0.74757 0.56507 0.79795 0.94566 0.82175 0.07051 -0.03756 0.11566 1.17418 0.81411 0.71890 0.56668 0.84187 0.90372 0.90164 0.13499 0.06684 0.18871 1.17439 0.81404 0.75631 0.53196 0.86675 0.93495 0.81111 0.09611 0.12492 0.12240 1.17439 0.81404 0.75599 0.54291 0.85680 0.93685 0.81905 0.06390 0.14292 0.15284 1.17446 0.81408 0.78066 0.23734 0.82979 0.88670 0.81875 0.05802 0.05842 0.07256 1.17446 0.81408 0.78027 0.24532 0.82975 0.88696 0.81873 0.05557 0.06440 0.07048 1.17446 0.81405 0.76251 0.38863 0.84973 0.91166 0.79862 -0.00566 -0.21886 0.07392 1.17440 0.81405 0.75336 0.55124 0.85962 0.92850 0.82074 0.11902 0.13971 0.20471 1.17440 0.81405 0.75331 0.55149 0.86342 0.92880 0.81622 0.15238 0.13772 0.17900 1.17419 0.81433 0.72354 0.73277 0.88971 0.93848 0.90625 0.17073 0.25031 0.19960 1.17445 0.81436 0.78592 0.22907 0.82374 0.88646 0.81712 0.08695 0.27570 0.09501 0.50895 0.22385 0.50701 0.21390 0.51447 0.24366 0.51453 0.24311 0.50957 0.26107 0.50924 0.26100 0.50557 0.25100 0.46663 0.16358 0.48860 0.18611 0.46599 0.16375 0.48861 0.18672 0.48884 0.18088 0.48881 0.18082 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 S O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.827883 -0.559058 -0.552240 -0.127731 -0.129102 -0.642649 -0.647108 -0.589843 -0.014935 -0.311637 -0.232927 -0.259697 0.269224 0.259981 0.450949 -0.365345 -0.370801 -0.799907 0.011216 0.267203 0.279099 0.241870 0.242359 0.229359 0.229754 0.243431 0.369790 0.325283 0.370256 0.324674 0.330278 0.330371 0.00000 -4.81961163e-01 2.08489531e-02 2.23591381e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2250 0.0530 5.6831 5.8139 -95.0440 -104.3414 -130.4347 0.9732 -0.6996 0.9410 14.8960 5.5987 -20.4947 0.9732 -0.6996 0.9410 15.4500 -5.5754 100.1858 16.3581 -4.4104 98.9957 40.7355 0.2824 13.9609 -3.1262 -4513.2718 -965.1878 -1505.7177 2.4317 197.0772 -15.4567 -16.1591 111.3451 -12.3498 -981.8407 -887.0998 -462.9187 5.9558 -15.5207 -8.5351 0 -1247.9860015 4.709E-9 2.142E-5 11.0748173,4.1624621,-15.2372794,0.723523,-0.5201404,0.6996229 C01 [X(C11H13N5O2S1)] -0.4819612 0.020849 2.2359138 @ -0.000066598 -0.000045934 0.000025095 0.000006011 0.000023392 -0.000000189 0.000006386 0.000022446 -0.000015561 -0.000038542 -0.000004298 -0.000024891 -0.000036863 -0.000017783 -0.000015233 -0.000000365 -0.000035400 -0.000011148 0.000016849 0.000035189 -0.000023878 0.000025325 0.000001156 0.000035181 0.000051412 -0.000009673 -0.000044446 0.000029244 0.000021519 -0.000018992 -0.000027357 0.000003986 0.000025074 -0.000024696 0.000010697 0.000018191 0.000003299 0.000014356 0.000075024 0.000002422 0.000002186 0.000050328 -0.000002292 -0.000017616 0.000000718 0.000019438 -0.000006494 -0.000028428 0.000012706 0.000014322 -0.000000133 -0.000012798 -0.000006917 0.000007286 0.000046006 0.000017104 -0.000039084 0.000001255 -0.000004746 0.000003879 0.000006156 -0.000003019 -0.000005501 -0.000002835 -0.000001268 -0.000001608 0.000003299 -0.000002289 -0.000005965 0.000001256 0.000002404 -0.000018977 0.000006185 -0.000009582 -0.000007369 0.000009783 0.000004880 -0.000003969 0.000004257 0.000010783 -0.000007902 0.000005584 0.000008309 0.000007879 -0.000015512 -0.000017289 0.000008588 0.000002921 -0.000010508 0.000015595 -0.000015582 -0.000006454 0.000000680 -0.000016354 0.000006540 -0.000000243 266.21499999999986 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000272498 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21499999999986 0 1 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000272498-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 000272498 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000052 0.095050 0.030616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.9031379947 224 520 224 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 266.21499999999986 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652993 0.000000 1.651327 2.856196 0.000000 4.142338 4.567143 5.272351 0.000000 4.141078 5.278562 4.557802 2.455832 0.000000 3.166692 2.781495 4.663210 2.333296 4.185815 0.000000 3.164075 4.666741 2.772519 4.187184 2.333997 4.919262 0.000000 5.929489 6.698565 6.690100 2.331910 2.331983 4.665128 4.665862 0.000000 1.896025 2.829810 2.843712 4.944512 4.948168 4.020618 4.027370 6.595370 0.000000 1.859663 2.862667 2.856756 2.431813 2.431627 2.465054 2.466046 4.078441 3.014335 0.000000 2.849029 4.107637 3.165204 5.644564 5.092103 5.186155 3.871447 6.896636 1.404142 3.698201 0.000000 2.838308 3.041474 4.039760 5.377535 5.912039 4.043950 5.330617 7.225642 1.402550 3.879118 2.471105 0.000000 2.870113 3.201850 4.154453 1.370818 2.818844 1.368807 3.746110 3.572760 3.819646 1.434999 4.710375 4.255480 0.000000 2.868599 4.159500 3.193458 2.818499 1.370274 3.744584 1.370410 3.572232 3.824014 1.434813 4.026936 4.916763 2.470249 0.000000 4.697872 5.373978 5.398059 6.977162 6.988078 6.205432 6.225876 8.335056 2.801981 5.542115 2.468457 2.467901 6.109341 6.121058 0.000000 4.160395 5.218835 4.534201 6.624124 6.170898 6.159862 5.126853 7.776668 2.410380 4.943681 1.412031 2.834042 5.784789 5.255678 1.420960 0.000000 4.154092 4.438969 5.176253 6.403255 6.858111 5.247894 6.291345 8.069419 2.410417 5.080841 2.834770 1.412925 5.427280 5.959441 1.419828 2.443752 0.000000 6.215460 6.835233 6.858672 8.281358 8.292454 7.569339 7.589081 9.508181 4.319734 7.005703 3.857083 3.858044 7.506060 7.517453 1.517913 2.552976 2.553741 0.000000 4.559754 5.364325 5.356426 1.370085 1.370821 3.571404 3.572934 1.373992 5.327823 2.705554 5.717636 6.018623 2.332310 2.332214 7.289969 6.708574 6.966640 8.564154 0.000000 2.965342 4.463735 2.777621 5.716175 4.706143 5.558401 3.128759 6.724942 2.179339 3.641749 1.094269 3.456831 4.865052 3.616107 3.465048 2.190413 3.928784 4.741707 5.563727 0.000000 2.935903 2.537874 4.324942 5.241362 6.162670 3.508791 5.774018 7.306615 2.171041 3.952365 3.452441 1.094333 4.056504 5.198171 3.468353 3.927835 2.197491 4.749156 6.094475 4.345047 0.000000 5.018883 6.204085 5.146741 7.348730 6.604639 7.114677 5.456296 8.247809 3.406119 5.691186 2.169890 3.930176 6.612783 5.768464 2.180650 1.096142 3.438070 2.755921 7.262341 2.516868 5.023889 0.000000 5.009314 5.009335 6.129376 6.992563 7.716844 5.667714 7.308586 8.734341 3.405970 5.902257 3.930826 2.171032 6.050285 6.878466 2.179494 3.438133 1.096074 2.757486 7.682875 5.024780 2.528125 4.345404 0.000000 6.707910 7.146437 7.549285 8.430328 8.721667 7.634701 8.259754 9.713933 4.841768 7.404483 4.622881 4.107414 7.707918 8.026397 2.180794 3.435795 2.711620 1.103646 8.828544 5.583931 4.831183 3.763638 2.500456 0.000000 6.710252 7.525347 7.249400 8.521947 8.308424 8.097997 7.635666 9.496550 4.840987 7.319517 4.117070 4.612686 7.872280 7.638199 2.180685 2.726997 3.422602 1.103894 8.646445 4.837704 5.575384 2.530180 3.743241 1.787386 0.000000 6.671215 7.217292 7.156869 9.140062 9.092944 8.279155 8.170221 10.443475 4.813697 7.680597 4.331993 4.356734 8.268067 8.214846 2.172914 3.060745 3.093618 1.107270 9.437976 5.163537 5.204771 3.155042 3.211360 1.780812 1.780282 0.000000 2.729696 1.896660 4.230683 3.265699 4.793492 1.029929 5.072941 5.581309 3.677900 2.679620 4.973565 3.620917 2.076412 4.086407 5.974134 5.975181 4.921647 7.370665 4.397553 5.397708 2.938194 6.982514 5.323751 7.471478 8.002245 7.967161 0.000000 4.183267 3.680767 5.675338 2.469669 4.710358 1.018091 5.768148 4.694233 4.923527 3.359281 6.079474 4.786704 2.043623 4.512111 6.892682 6.960161 5.880379 8.175555 3.831890 6.491706 4.171664 7.915183 6.164529 8.125290 8.702976 8.930530 1.796827 0.000000 2.728638 4.230462 1.887740 4.791658 3.263737 5.070080 1.030613 5.579216 3.697664 2.679063 3.566673 5.051671 4.085011 2.075880 6.013048 4.898995 6.055434 7.409623 4.396015 2.779206 5.491154 5.264374 7.087852 8.138505 7.544117 7.869797 5.012739 6.004695 0.000000 4.181471 5.677689 3.671719 4.708864 2.467829 5.765775 1.018299 4.692189 4.937919 3.358937 4.603964 6.250111 4.511371 2.043270 6.928881 5.749624 7.123792 8.212801 3.830761 3.756700 6.743344 5.920207 8.155199 8.914847 8.141440 8.808588 6.005662 6.550012 1.796893 0.000000 6.484612 7.409567 7.050490 3.257233 2.500262 5.575000 4.728290 1.016001 7.122669 4.658449 7.250892 7.870402 4.393819 3.862271 8.790357 8.111371 8.666295 9.925855 2.068735 6.952966 8.050491 8.463935 9.391909 10.197970 9.816480 10.856674 6.446606 5.674851 5.712798 4.534026 0.000000 6.485552 7.060122 7.402040 2.500634 3.257479 4.728323 5.576075 1.016014 7.121177 4.658871 7.540988 7.588672 3.863225 4.393567 8.784390 8.365992 8.411375 9.919438 2.068693 7.480322 7.564617 8.896390 8.973016 10.019635 9.948126 10.885517 5.715361 4.536652 6.444678 5.672919 1.774605 0.000000 C11H13N5O2S 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 0 266.21499999999986 AuxInfo=1/0/N:18,16,17,11,12,15,9,10,13,14,19,6,7,8,4,5,2,3,1/E:(2,3)(4,5)(9,10)(12,13)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.1,18.1/rA:32SO1O1N2N2NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s9;s9;s4s6s10;s5s7s10;;s11s15;s12s15;s15;s4s5s8;s11;s12;s16;s17;s18;s18;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5276489 0.2137658 0.2066866 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= 10440 NPrTT= 53087 LenC2= 9184 LenP2D= 29279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1247.34209316485 -1246.88229005573 0.459803109129 -1247.51823917020 -0.635949114473 -1247.48234223535 0.035896934846 -1247.94710004535 -0.464757809998 -1247.97040077980 -0.023300734452 -1247.98054991046 -0.010149130660 -1247.98531297526 -0.004763064802 -1247.98590231552 -0.000589340258 -1247.98596531877 -0.000063003253 -1247.98596705761 -0.000001738837 -1247.98595068524 0.000016372375 -1247.98595070387 -0.000000018636 -1247.98595093821 -0.000000234340 -1247.98595104273 -0.000000104521 -1247.98595112496 -0.000000082224 -1247.98595112725 -0.000000002291 -1247.98595112796 -0.000000000712 -1247.98595112796 0.000000000006 -1247.98595112796 -0.000000000005 -1247.98595113 20 1.242944832431e+03 -6.076083789469e+03 2.011249867915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.81D+02 8.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.07D+02 2.18D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 6.86D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 4.56D-04 2.24D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 1.61D-07 3.32D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.56D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 3.33D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.824 -12.269 156.386 1.055 -11.617 187.734 371.030 -44.636 323.936 4.039 -46.755 470.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.700S 2018-03-14T13:41:11.000+01:00 -88.29623 -18.76009 -18.75945 -14.01754 -14.01216 -14.01205 -13.98984 -13.98963 -10.00843 -10.00193 -10.00187 -9.95627 -9.94008 -9.93949 -9.93456 -9.93292 -9.92652 -9.92620 -9.90734 -7.88749 -5.90735 -5.90571 -5.90447 -0.96385 -0.92678 -0.87902 -0.86512 -0.85885 -0.80656 -0.80578 -0.78179 -0.73755 -0.71636 -0.70007 -0.65973 -0.62311 -0.59373 -0.59061 -0.57369 -0.54134 -0.53389 -0.51236 -0.49424 -0.47961 -0.47557 -0.44876 -0.44093 -0.42750 -0.42522 -0.41852 -0.41810 -0.40906 -0.39931 -0.39599 -0.38939 -0.38847 -0.35628 -0.34048 -0.33645 -0.33343 -0.32394 -0.32162 -0.27497 -0.25129 -0.24940 -0.24341 -0.24294 -0.23762 -0.23028 -0.21996 -0.20680 -0.20638 -0.19877 -0.07776 -0.06376 -0.06024 -0.04425 -0.03380 -0.01003 0.00153 0.00784 0.07125 0.07587 0.08116 0.08503 0.09421 0.09532 0.10387 0.11181 0.12198 0.13162 0.13898 0.14192 0.15285 0.15557 0.16546 0.17255 0.18448 0.19099 0.20190 0.20512 0.21287 0.22724 0.23106 0.23973 0.24872 0.25360 0.26506 0.26877 0.27020 0.28629 0.29435 0.29685 0.31108 0.32160 0.33179 0.33256 0.33515 0.34277 0.34534 0.36499 0.36774 0.37065 0.37736 0.38018 0.38908 0.39099 0.40249 0.40410 0.40985 0.41536 0.41652 0.43234 0.44534 0.45702 0.46944 0.47661 0.48219 0.48613 0.49633 0.51029 0.52472 0.53638 0.54788 0.56194 0.59086 0.59934 0.60138 0.60820 0.61226 0.62159 0.65078 0.65499 0.65647 0.65991 0.67773 0.70146 0.71781 0.72701 0.74857 0.76325 0.77717 0.78871 0.80100 0.80441 0.83558 0.85976 0.86201 0.88026 0.88783 0.88997 0.91055 0.92763 0.93211 0.96124 0.96657 0.98723 0.99023 1.00908 1.02068 1.02573 1.06046 1.06845 1.08047 1.08359 1.10116 1.11812 1.16296 1.18417 1.22058 1.23627 1.26622 1.28860 1.33859 1.35616 1.40626 1.43563 1.45778 1.49156 1.53953 1.56307 5.08272 5.13378 5.19616 7.47766 22.27113 22.32318 22.45369 22.51999 22.55199 22.56129 22.59880 22.63767 22.68250 22.69399 22.76438 31.44717 31.47714 31.48797 31.55876 31.57238 41.44017 41.46008 191.73881 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 S O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.828160 -0.559023 -0.552316 -0.127874 -0.129194 -0.642675 -0.647177 -0.589905 -0.014873 -0.311985 -0.232928 -0.259770 0.269309 0.260162 0.451027 -0.365381 -0.370816 -0.799943 0.011541 0.267140 0.279078 0.241864 0.242365 0.229359 0.229761 0.243433 0.369792 0.325282 0.370256 0.324683 0.330278 0.330370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N N N N C C C C C C C C C C C 0.828160 -0.559023 -0.552316 -0.127874 -0.129194 0.052399 0.047761 0.070742 -0.014873 -0.311985 0.034212 0.019309 0.269309 0.260162 0.451027 -0.123517 -0.128451 -0.097389 0.011541 0.00000 -5.16078612e-01 -2.17937395e+00 -4.65900114e-01 2.34824004e+02 -1.22693844e+01 1.56386074e+02 1.05522193e+00 -1.16174520e+01 1.87734236e+02 -12.2280 -8.0168 -4.8627 -0.0007 0.0010 0.0018 3.0300 31.4045 33.6428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.4334 31.3816 33.6423 36.7199 78.8310 118.2264 135.1121 205.1813 205.5506 219.2165 223.4663 240.8770 258.5932 269.0713 300.3520 315.2950 329.6565 360.1257 382.7423 403.8210 416.5985 461.0418 468.6695 508.2859 523.7874 534.7202 535.2402 558.0774 566.9072 570.9321 592.2381 621.9186 660.5789 667.4700 704.4905 705.9790 731.3564 735.9301 743.7197 772.7145 782.1791 825.3851 845.5555 873.6184 912.9295 954.5148 960.3287 976.3873 989.5034 993.6568 998.6107 1048.7968 1051.0979 1119.7908 1140.6790 1160.6627 1177.6782 1184.8666 1218.2972 1295.4423 1342.3856 1380.6752 1389.0729 1398.3298 1436.8838 1443.9062 1470.8910 1473.0583 1474.6119 1502.5434 1530.5731 1541.0798 1594.3961 1596.1806 1597.4388 1609.5211 1623.9675 2980.3790 3062.9977 3091.9705 3134.2263 3136.3500 3165.1469 3167.9906 3346.2550 3360.4823 3562.6806 3632.1361 3635.6185 3722.1881 3.7805 5.4862 5.8487 1.0136 5.5184 4.7274 6.1366 5.6841 7.7336 6.7165 7.9427 10.3114 9.0958 6.6588 5.9442 4.0747 2.9450 3.6679 3.9583 2.8445 6.2878 4.6302 1.2982 3.3402 5.5528 2.8861 1.1107 1.1205 1.4068 3.9269 6.0038 6.8634 6.3539 6.3176 9.7819 3.1691 1.1562 1.3620 12.0028 3.9721 4.8139 1.3906 1.2585 11.2930 6.2832 1.3224 2.1059 1.3839 1.4420 4.6931 3.1156 1.5953 2.4697 1.2843 3.0211 1.8678 2.6196 1.1440 3.0174 1.2662 5.1646 6.1764 2.9870 1.2216 5.0043 3.6135 1.0984 2.2891 1.0747 2.2475 5.8335 2.3560 3.6417 6.3097 1.5832 1.8096 1.7710 1.0389 1.0948 1.1000 1.0895 1.0896 1.0947 1.0958 1.0597 1.0594 1.0442 1.0919 1.0924 1.1059 0.0001 0.0032 0.0039 0.0008 0.0202 0.0389 0.0660 0.1410 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