Gaussian 09 GINC-KIMIK2034 CBGUSER 000013841 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19729999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1724.inp" -scrdir="/scratch/" chk=000013841.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013841 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 5 6 14 4 7 8 15 12 13 10 11 20 12 16 17 13 18 19 21 22 23 24 25 26 27 28 29 30 1.6338 1.4488 1.4488 1.7747 1.6327 1.4488 1.4487 1.7747 1.4193 1.4216 1.4552 1.4571 1.0196 1.5204 1.0971 1.0975 1.5203 1.0973 1.0973 1.0962 1.0961 1.0962 1.0961 1.092 1.0916 1.0917 1.0916 1.0916 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 12 12 16 9 9 9 13 13 18 3 3 3 10 10 21 4 4 4 11 11 23 1 1 1 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 14 6 14 14 7 8 15 8 15 15 12 13 11 20 20 12 16 17 16 17 17 13 18 19 18 19 19 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.383 109.3998 96.7469 122.0243 108.1526 108.1551 109.4125 109.4267 96.675 122.0172 108.1516 108.1622 118.7336 118.6679 110.9946 109.9124 109.6987 110.6731 110.6652 110.9058 108.955 108.9526 106.5761 110.6748 110.8945 110.6239 109.1939 108.7717 106.5692 108.7427 109.058 109.2229 110.6029 110.5405 108.647 108.7448 109.098 109.1159 110.5606 110.6133 108.6796 108.1199 108.9101 108.9122 109.9929 109.9921 110.8539 108.919 108.9155 108.1163 110.8603 109.9924 109.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 20 20 20 10 10 10 20 20 20 9 9 9 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 25 26 27 25 26 27 25 26 27 13 13 13 28 29 30 28 29 30 28 29 30 10 21 22 11 23 24 12 16 17 12 16 17 13 18 19 13 18 19 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 68.0279 -68.016 -179.9976 -179.9953 -60.4988 60.508 -67.0105 52.486 173.4928 67.001 -173.5025 -52.4957 68.0491 -68.0343 179.9997 -60.4968 60.5251 -179.9956 52.4906 173.5125 -67.0082 -173.5025 -52.4805 66.9987 -179.9995 -59.3116 59.2895 179.9999 -59.3383 59.2632 -178.2334 60.8777 -57.1868 -56.6989 -177.5878 64.3477 -178.232 60.4229 -57.5999 60.1084 -61.2368 -179.2595 179.2616 59.5306 -60.8427 -58.8399 -178.5709 61.0557 57.0648 -62.6661 176.9605 179.2624 59.5066 -60.9277 -58.3934 -178.1493 61.4165 57.5345 -62.2214 177.3443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 6333 LenP2D= 19600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.72D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00200 0.00255 0.00302 0.00468 0.00595 0.00709 0.00839 0.01230 0.01853 0.02034 0.04590 0.05042 0.05493 0.05694 0.05785 0.05796 0.05910 0.06238 0.06554 0.06615 0.06630 0.06658 0.08040 0.08203 0.08756 0.08929 0.10285 0.10944 0.11088 0.11267 0.12211 0.12299 0.12956 0.13248 0.13557 0.14059 0.14242 0.15664 0.15900 0.16000 0.16007 0.16010 0.16105 0.17805 0.19139 0.19435 0.20196 0.21412 0.22230 0.22433 0.23936 0.24606 0.24912 0.25321 0.26034 0.28140 0.28249 0.30421 0.30878 0.33952 0.33975 0.34028 0.34083 0.34121 0.34222 0.34284 0.34525 0.34570 0.34581 0.34624 0.34632 0.34640 0.35233 0.37227 0.39157 0.42372 0.43307 0.43693 0.44667 0.45629 0.96042 0.96475 0.96518 RFO step: Lambda=-3.01299303D-08. 1 2 3 0.00207653 0.00000312 0.00000000 0.00000181 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 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 3.55911 3.06789 3.05414 3.58221 3.56027 3.05397 3.06805 3.58224 2.79491 2.79473 2.77922 2.77927 1.93946 2.91755 2.08852 2.10496 2.91761 2.10502 2.08851 2.09802 2.08522 2.08517 2.09810 2.07604 2.07298 2.07442 2.07444 2.07298 2.07603 1.88059 1.94458 1.63933 2.09187 1.93739 1.91670 1.94464 1.88024 1.63987 2.09220 1.91636 1.93718 1.98539 1.98575 2.06617 1.97885 1.97882 1.89886 1.89279 1.99759 1.89859 1.90128 1.87267 1.89864 1.99765 1.89270 1.90122 1.89882 1.87276 1.86048 1.91506 1.91988 1.92273 1.92817 1.91684 1.86147 1.91909 1.91520 1.92845 1.92223 1.91674 1.85072 1.85174 1.84604 1.97222 1.96612 1.96445 1.84600 1.85173 1.85085 1.96432 1.96611 1.97228 0.74790 -1.58027 2.72935 3.08775 -1.09398 0.99617 -1.26314 0.83831 2.92847 1.09035 -3.09138 -1.00122 1.59232 -0.73604 -2.71740 -0.99472 1.09527 -3.08633 1.00289 3.09288 -1.08872 -2.92684 -0.83685 1.26474 -2.53607 -0.45434 1.65624 2.52337 -1.66845 0.44159 2.73592 0.67349 -1.41629 -1.16551 3.05525 0.96546 -2.73739 1.41502 -0.67486 1.16403 -0.96674 -3.05663 -3.09690 1.10955 -1.01140 -1.03813 -3.11487 1.04736 0.99792 -1.07881 3.08342 3.09594 1.01064 -1.11004 -0.99899 -3.08429 1.07822 1.03728 -1.04803 3.11448 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00006 -0.00011 -0.00002 -0.00001 -0.00005 0.00012 0.00007 -0.00002 -0.00006 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 -0.00007 -0.00001 0.00004 0.00003 -0.00003 0.00001 0.00008 0.00003 -0.00011 0.00004 -0.00008 -0.00002 0.00002 -0.00002 0.00001 -0.00006 0.00000 0.00003 0.00011 -0.00001 -0.00008 0.00008 -0.00003 0.00007 0.00003 -0.00011 -0.00005 -0.00003 -0.00008 0.00001 -0.00006 0.00009 0.00008 -0.00014 0.00005 -0.00006 -0.00006 0.00013 0.00008 0.00005 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00010 -0.00007 0.00001 -0.00004 -0.00001 -0.00028 -0.00027 -0.00025 -0.00057 -0.00053 -0.00056 -0.00049 -0.00045 -0.00048 -0.00043 -0.00040 -0.00043 -0.00024 -0.00027 -0.00034 0.00049 0.00056 0.00056 0.00046 0.00053 0.00053 0.00044 0.00050 0.00051 -0.00013 -0.00027 -0.00022 0.00051 0.00038 0.00048 -0.00004 -0.00014 -0.00006 0.00000 -0.00011 -0.00003 0.00030 0.00021 0.00025 0.00028 0.00019 0.00023 -0.00090 -0.00075 -0.00086 -0.00087 -0.00072 -0.00083 -0.00090 -0.00075 -0.00086 -0.00044 -0.00038 -0.00052 -0.00040 -0.00034 -0.00048 -0.00050 -0.00044 -0.00059 0.00020 -0.00002 -0.00001 -0.00011 0.00007 0.00002 -0.00001 -0.00012 -0.00005 -0.00005 0.00010 0.00006 -0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00004 0.00001 0.00001 -0.00003 0.00009 -0.00010 -0.00002 0.00001 0.00004 0.00005 -0.00001 -0.00010 0.00000 0.00002 0.00002 -0.00009 -0.00005 0.00003 -0.00002 0.00011 0.00009 -0.00006 -0.00004 0.00002 -0.00008 0.00006 0.00005 0.00013 -0.00014 -0.00004 0.00001 -0.00001 -0.00014 0.00004 0.00007 -0.00010 0.00010 0.00002 0.00009 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00082 0.00076 0.00080 -0.00063 -0.00060 -0.00065 -0.00065 -0.00062 -0.00067 -0.00057 -0.00054 -0.00059 -0.00108 -0.00110 -0.00113 0.00067 0.00067 0.00068 0.00059 0.00060 0.00060 0.00060 0.00061 0.00062 0.00035 0.00040 0.00038 0.00160 0.00141 0.00152 0.00039 0.00040 0.00035 0.00030 0.00030 0.00025 0.00055 0.00049 0.00049 0.00065 0.00059 0.00059 0.00036 0.00020 0.00023 0.00027 0.00012 0.00015 0.00042 0.00026 0.00029 -0.00042 -0.00033 -0.00036 -0.00043 -0.00034 -0.00036 -0.00039 -0.00030 -0.00033 0.00015 -0.00003 -0.00003 -0.00017 -0.00005 0.00000 -0.00002 -0.00016 0.00006 0.00002 0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 -0.00012 -0.00016 0.00004 0.00005 0.00004 -0.00007 0.00010 -0.00002 0.00001 -0.00010 0.00008 -0.00003 -0.00003 -0.00008 -0.00002 0.00003 -0.00004 -0.00008 -0.00002 0.00014 -0.00002 0.00003 0.00017 -0.00009 0.00003 0.00005 -0.00019 0.00000 0.00001 0.00005 -0.00013 -0.00010 0.00010 0.00007 -0.00028 0.00009 0.00001 -0.00017 0.00023 0.00011 0.00014 0.00002 -0.00009 -0.00001 -0.00001 -0.00004 -0.00003 0.00011 -0.00002 0.00003 -0.00005 -0.00003 0.00054 0.00050 0.00056 -0.00120 -0.00113 -0.00121 -0.00113 -0.00107 -0.00115 -0.00100 -0.00094 -0.00102 -0.00133 -0.00137 -0.00146 0.00116 0.00123 0.00124 0.00105 0.00112 0.00114 0.00104 0.00111 0.00113 0.00022 0.00013 0.00016 0.00211 0.00179 0.00199 0.00036 0.00026 0.00029 0.00029 0.00019 0.00022 0.00084 0.00070 0.00073 0.00093 0.00079 0.00082 -0.00055 -0.00055 -0.00064 -0.00059 -0.00060 -0.00068 -0.00048 -0.00049 -0.00057 -0.00086 -0.00071 -0.00089 -0.00082 -0.00067 -0.00085 -0.00089 -0.00074 -0.00091 3.55926 3.06785 3.05411 3.58204 3.56022 3.05397 3.06803 3.58207 2.79497 2.79475 2.77930 2.77927 1.93946 2.91754 2.08851 2.10496 2.91765 2.10498 2.08851 2.09801 2.08517 2.08517 2.09805 2.07603 2.07297 2.07441 2.07443 2.07297 2.07603 1.88070 1.94445 1.63917 2.09191 1.93744 1.91674 1.94457 1.88034 1.63985 2.09221 1.91626 1.93726 1.98536 1.98572 2.06609 1.97884 1.97885 1.89881 1.89271 1.99757 1.89873 1.90126 1.87270 1.89881 1.99756 1.89273 1.90127 1.89863 1.87277 1.86049 1.91510 1.91975 1.92263 1.92827 1.91691 1.86119 1.91918 1.91521 1.92829 1.92245 1.91685 1.85085 1.85177 1.84595 1.97221 1.96611 1.96440 1.84597 1.85185 1.85083 1.96435 1.96606 1.97226 0.74844 -1.57977 2.72990 3.08655 -1.09512 0.99496 -1.26427 0.83724 2.92732 1.08935 -3.09232 -1.00224 1.59100 -0.73741 -2.71887 -0.99356 1.09650 -3.08509 1.00395 3.09400 -1.08758 -2.92580 -0.83574 1.26586 -2.53585 -0.45421 1.65640 2.52548 -1.66666 0.44359 2.73628 0.67375 -1.41600 -1.16522 3.05544 0.96568 -2.73655 1.41573 -0.67413 1.16495 -0.96595 -3.05581 -3.09744 1.10900 -1.01203 -1.03873 -3.11547 1.04668 0.99744 -1.07930 3.08285 3.09508 1.00992 -1.11092 -0.99981 -3.08496 1.07737 1.03638 -1.04877 3.11357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.009776 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057749e-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 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 5 6 14 4 7 8 15 12 13 10 11 20 12 16 17 13 18 19 21 22 23 24 25 26 27 28 29 30 1.8834 1.6235 1.6162 1.8956 1.884 1.6161 1.6235 1.8956 1.479 1.4789 1.4707 1.4707 1.0263 1.5439 1.1052 1.1139 1.5439 1.1139 1.1052 1.1102 1.1034 1.1034 1.1103 1.0986 1.097 1.0977 1.0977 1.097 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 12 12 16 9 9 9 13 13 18 3 3 3 10 10 21 4 4 4 11 11 23 1 1 1 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 14 6 14 14 7 8 15 8 15 15 12 13 11 20 20 12 16 17 16 17 17 13 18 19 18 19 19 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.7497 111.4161 93.9264 119.8555 111.004 109.8191 111.4197 107.7301 93.9575 119.8742 109.7993 110.9925 113.7545 113.7749 118.3831 113.38 113.3779 108.7964 108.4489 114.4533 108.7813 108.9355 107.2958 108.784 114.4571 108.4439 108.9316 108.7942 107.3015 106.5975 109.7248 110.0008 110.1645 110.4762 109.8268 106.6545 109.9557 109.7328 110.4923 110.1354 109.8211 106.0382 106.0971 105.77 112.9999 112.6502 112.5545 105.7679 106.0965 106.0459 112.5472 112.6497 113.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 20 20 20 10 10 10 20 20 20 9 9 9 16 16 16 17 17 17 9 9 9 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 25 26 27 25 26 27 25 26 27 13 13 13 28 29 30 28 29 30 28 29 30 10 21 22 11 23 24 12 16 17 12 16 17 13 18 19 13 18 19 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 42.8515 -90.5425 156.38 176.9149 -62.6807 57.0764 -72.3727 48.0318 167.7889 62.4725 -177.1231 -57.3659 91.2335 -42.1721 -155.6958 -56.9933 62.7541 -176.8338 57.4615 177.2089 -62.3789 -167.6954 -47.948 72.4642 -145.3063 -26.0319 94.8954 144.5786 -95.5952 25.3015 156.7567 38.5883 -81.1474 -66.7789 175.0527 55.3169 -156.841 81.0749 -38.6669 66.6938 -55.3903 -175.1321 -177.4391 63.5727 -57.9488 -59.4807 -178.4688 60.0096 57.1768 -61.8113 176.6671 177.3842 57.9052 -63.6005 -57.2378 -176.7168 61.7775 59.4315 -60.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.145404 0.000000 1.633774 8.689493 0.000000 8.691574 1.632673 7.181445 0.000000 1.448813 10.461032 2.517822 9.069339 0.000000 1.448807 10.470629 2.518076 9.086079 2.534614 0.000000 10.460964 1.448755 9.067121 2.517307 10.883888 10.589512 0.000000 10.470465 1.448736 9.083761 2.517513 10.589415 10.892942 2.534413 0.000000 5.073208 5.074801 3.677092 3.680910 5.467163 5.475540 5.468629 5.476914 0.000000 3.937537 6.312453 2.390149 4.791596 4.501940 4.502236 6.747019 6.769567 1.455248 0.000000 6.312697 3.937520 4.789806 2.391942 6.747386 6.770031 4.501971 4.502185 1.457128 2.400088 0.000000 2.629276 7.522555 1.419295 6.098722 3.157003 3.157208 7.856731 7.867798 2.447784 1.520414 3.750105 0.000000 7.522453 2.629334 6.096393 1.421578 7.856747 7.867913 3.157086 3.157212 2.449277 3.749559 1.520339 4.896312 0.000000 1.774701 11.176915 2.549522 9.628589 2.617392 2.617427 11.564496 11.583000 6.217354 4.868359 7.245932 3.926220 8.612955 0.000000 11.177104 1.774687 9.626972 2.547298 11.564741 11.583317 2.617319 2.617477 6.219057 7.246053 4.868260 8.613328 3.926199 12.003132 0.000000 4.185183 6.496647 2.623344 4.942613 5.038023 4.569880 6.812658 7.163320 2.109086 1.097100 2.671317 2.144513 4.067061 4.872184 7.281637 0.000000 4.174660 6.503813 2.609464 4.936963 4.567037 5.027636 7.146119 6.859943 2.112349 1.097483 2.646127 2.144766 4.071340 4.853162 7.274490 1.759290 0.000000 6.497882 4.186555 4.941284 2.624842 6.815661 7.164497 5.038862 4.573711 2.113726 2.671734 1.097317 4.069490 2.147671 7.280802 4.870931 3.051105 2.444516 0.000000 6.502378 4.174314 4.934513 2.611562 7.145244 6.857029 4.564268 5.027734 2.110367 2.645490 1.097296 4.069575 2.142236 7.274233 4.855254 2.443537 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11.064280 2.365854 9.495423 2.724487 11.380825 11.601475 3.527418 2.808381 6.226786 7.151774 4.839672 8.552857 4.091583 11.809774 1.091646 7.251705 7.016427 4.596569 4.913010 6.413406 8.707762 8.907767 4.715080 4.362491 12.880499 11.507328 11.662468 1.797722 0.000000 12.201504 2.355288 10.668886 3.518763 12.563639 12.579223 2.904913 2.905023 7.196767 8.281728 5.889454 9.616810 4.827870 13.067690 1.092062 8.333464 8.331507 5.917219 5.901997 7.396164 9.790674 9.802229 5.107111 5.107073 14.127303 12.869466 12.880175 1.788629 1.788545 0.000000 2.0263203 0.0958613 0.0954372 -18.76892 -18.76883 -18.76844 -14.00617 -9.97120 -9.97064 -9.94432 -9.94386 -9.94123 -9.94111 -7.95416 -7.95379 -5.97349 -5.97311 -5.97232 -5.97195 -5.96901 -5.96863 -1.12541 -1.12511 -0.99805 -0.99736 -0.98697 -0.98656 -0.86523 -0.76766 -0.76202 -0.72125 -0.68925 -0.62374 -0.58805 -0.56631 -0.55262 -0.52344 -0.52013 -0.48233 -0.47425 -0.47349 -0.46272 -0.44969 -0.43899 -0.43753 -0.42507 -0.41331 -0.41175 -0.40553 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5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74094 1.22754 0.97472 1.00698 1.18611 0.29699 1.79740 1.80015 1.80099 0.20923 0.20815 0.20719 0.71238 0.75163 0.76190 0.46989 0.41377 0.21286 0.74094 1.22754 0.97472 1.00699 1.18614 0.29642 1.79742 1.80015 1.80099 0.20923 0.20815 0.20719 0.71260 0.75164 0.76198 0.46956 0.41379 0.21310 1.13231 0.85938 0.93034 0.95509 0.96183 1.15334 1.34809 0.19812 0.42629 0.50241 1.13231 0.85938 0.93037 0.95571 0.96175 1.15290 1.34800 0.19869 0.42659 0.50260 1.13256 0.85903 0.96071 1.01345 1.19568 1.20759 0.99960 0.45316 0.42477 0.29828 1.13256 0.85902 0.96110 1.01377 1.19468 1.20102 1.00634 0.45140 0.41894 0.30263 1.13256 0.85903 0.96103 1.01381 1.19572 1.20747 0.99900 0.45217 0.42379 0.29725 1.13256 0.85903 0.96069 1.01337 1.19492 1.20111 1.00700 0.45265 0.41983 0.30380 1.15932 0.83100 0.83591 0.75630 0.89655 1.01688 1.14797 0.08309 0.23177 0.31745 1.17426 0.81423 0.73420 0.60337 0.81488 0.88185 0.96677 0.01410 0.11020 0.24918 1.17426 0.81423 0.73409 0.60469 0.81501 0.88179 0.96610 0.01425 0.11199 0.24980 1.17431 0.81416 0.74569 0.60695 0.75700 0.87152 0.99742 0.01640 0.10965 0.17841 1.17432 0.81416 0.74609 0.60584 0.75563 0.87069 0.99791 0.01546 0.10897 0.17971 1.17410 0.81425 0.73465 0.75911 0.93514 0.86148 0.98886 0.18272 0.11120 0.20957 1.17410 0.81425 0.73461 0.75902 0.93514 0.86165 0.98873 0.18283 0.11137 0.20960 0.51726 0.24572 0.51972 0.27752 0.51977 0.27461 0.51703 0.24735 0.51209 0.23967 0.51855 0.26238 0.51518 0.22963 0.51494 0.22977 0.51855 0.26104 0.50171 0.21799 0.50201 0.21979 0.50190 0.21884 0.50196 0.21894 0.50202 0.21988 0.50173 0.21827 0.0564 6.6294 -1.0381 6.7104 -108.8528 -105.8237 -116.6969 -0.0159 0.5449 1.8833 1.6050 4.6340 -6.2391 -0.0159 0.5449 1.8833 1.3119 4.8789 1.3246 0.0974 248.9639 3.2817 0.0630 15.6157 -0.0568 0.7596 -11382.7417 -466.7663 -385.5722 0.9277 13.6939 -0.0134 1.1946 4.9420 0.3945 -2157.0455 -2511.5365 -138.8040 -0.8216 -1.9798 -0.0032 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 0 246.19729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.362393 0.000000 1.883398 8.848966 0.000000 8.850035 1.884014 7.215081 0.000000 1.623456 10.184599 2.836738 8.858759 0.000000 1.616184 11.112479 2.895193 9.618037 2.803568 0.000000 11.124301 1.616093 9.631615 2.895709 11.040281 11.677491 0.000000 10.175188 1.623543 8.846325 2.836970 9.746253 11.020759 2.803830 0.000000 5.197173 5.194707 3.720878 3.721300 5.144097 6.116398 6.124581 5.132237 0.000000 4.065738 6.533003 2.423960 4.910133 4.272425 5.114917 7.467520 6.538047 1.470698 0.000000 6.535463 4.062560 4.909318 2.424807 6.550992 7.457799 5.120333 4.261844 1.470726 2.526343 0.000000 2.824672 7.567603 1.479001 6.042190 3.162194 3.681774 8.320902 7.500813 2.451489 1.543901 3.794754 0.000000 7.568032 2.825459 6.042078 1.478906 7.511775 8.307886 3.689209 3.157434 2.451344 3.794915 1.543930 4.756715 0.000000 1.895626 11.447335 2.762161 9.818777 2.904332 2.878009 12.330291 11.322515 6.280327 4.921178 7.436454 4.111812 8.685139 0.000000 11.441166 1.895638 9.809999 2.763318 11.325972 12.313142 2.877601 2.904212 6.271985 7.426947 4.912592 8.678000 4.109848 12.292284 0.000000 4.493559 6.625392 2.643884 4.848262 5.023735 5.405101 7.488267 6.886546 2.100755 1.105199 2.645936 2.168828 3.948505 5.116527 7.363358 0.000000 4.075128 7.018544 2.630387 5.451244 4.096191 5.384097 8.118244 6.883656 2.181743 1.113899 3.036507 2.177276 4.445497 4.625493 7.748622 1.787246 0.000000 7.023935 4.067013 5.449783 2.631931 6.900021 8.112414 5.382779 4.081591 2.181837 3.036039 1.113930 4.445431 2.177274 7.761901 4.610386 3.227247 3.157984 0.000000 6.625971 4.493046 4.847314 2.644733 6.897372 7.475831 5.413808 5.015986 2.100708 2.646295 1.105190 3.947813 2.169015 7.371068 5.110934 2.288080 3.228792 1.787328 0.000000 5.285694 5.280693 4.095102 4.095072 4.917739 6.260171 6.264635 4.903190 1.026317 2.101006 2.101006 2.753276 2.752377 6.483929 6.473296 2.986178 2.509930 2.510401 2.986166 0.000000 2.765996 7.758440 2.128009 6.413195 2.523962 3.713732 8.551329 7.463085 2.737754 2.190428 4.196914 1.110227 5.035884 4.266069 8.969853 3.093656 2.528667 4.734683 4.601778 2.610119 0.000000 3.345221 7.424050 2.126367 5.922154 3.861643 3.733946 7.974523 7.492202 2.693996 2.189324 3.935751 1.103448 4.621981 4.776869 8.652542 2.511313 3.098988 4.793324 3.998771 3.101762 1.811419 0.000000 7.421426 3.351927 5.922757 2.125699 7.499248 7.957480 3.750385 3.861352 2.693692 3.936357 2.189537 4.621825 1.103425 8.656055 4.781348 4.000811 4.793765 3.099139 2.512010 3.100170 4.975599 4.234944 0.000000 7.760180 2.763360 6.412904 2.128060 7.475210 8.540875 3.716380 2.515930 2.737381 4.196470 2.190112 5.036098 1.110268 8.977973 4.261136 4.601864 4.733461 2.528008 3.093564 2.608818 5.072526 4.976890 1.811370 0.000000 2.439470 12.430338 3.745324 10.840298 3.190115 3.080469 13.305312 12.239358 7.242836 5.932030 8.451125 5.021620 9.666222 1.098592 13.317428 6.187886 5.617754 8.766365 8.432534 7.363731 5.028877 5.644146 9.622602 9.901142 0.000000 2.439236 11.072341 2.871702 9.462371 3.001534 3.764799 12.072433 10.890882 5.976793 4.609883 7.050601 4.097930 8.389068 1.096974 11.810228 4.858117 4.085784 7.229550 7.027246 6.144223 4.211013 4.949675 8.497595 8.652393 1.830850 0.000000 2.435055 11.517047 2.807993 9.804571 3.774675 3.035392 12.335078 11.546298 6.435533 5.021228 7.490502 4.278066 8.745125 1.097733 12.305930 4.981535 4.853715 7.885021 7.266256 6.799301 4.685753 4.792445 8.646951 9.164581 1.827776 1.825412 0.000000 11.515245 2.435045 9.801338 2.808245 11.554047 12.321366 3.035647 3.774460 6.431422 7.486094 5.016152 8.742840 4.277878 12.310514 1.097748 7.263583 7.877492 4.842537 4.979344 6.792949 9.161241 8.647542 4.798783 4.682613 13.363982 11.871263 12.226149 0.000000 11.059233 2.439238 9.444688 2.873613 10.888151 12.048887 3.764498 3.000756 5.962155 7.033493 4.596089 8.373998 4.092719 11.803533 1.096974 7.011349 7.208810 4.065838 4.846801 6.128121 8.637124 8.485980 4.949448 4.203930 12.821190 11.242751 11.859521 1.825346 0.000000 12.423886 2.439588 10.831376 3.746431 12.241848 13.288798 3.079384 3.190838 7.234232 8.441074 5.923267 9.659190 5.020207 13.316536 1.098590 8.424793 8.751371 5.601425 6.182546 7.352186 9.892614 9.620336 5.650228 5.023902 14.328919 12.826304 13.358909 1.827780 1.830886 0.000000 1.6147001 0.0923383 0.0916915 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 6235 LenP2D= 19119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.13D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1537.42372902447 -1537.73129174651 -0.307562722042 -1537.98812661084 -0.256834864331 -1536.73244958568 1.255677025162 -1538.18177812018 -1.449328534499 -1538.29846569397 -0.116687573790 -1538.30421640345 -0.005750709487 -1538.30541612490 -0.001199721446 -1538.30559019320 -0.000174068304 -1538.30559399128 -0.000003798076 -1538.30576794455 -0.000173953273 -1538.30576799083 -0.000000046276 -1538.30576807819 -0.000000087365 -1538.30576820808 -0.000000129882 -1538.30576823997 -0.000000031891 -1538.30576824095 -0.000000000986 -1538.30576824106 -0.000000000111 -1538.30576824109 -0.000000000024 -1538.30576824 18 1.536314638711e+03 -6.219594447055e+03 1.850553667206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22051036e-02 2.60821098e+00 -4.08403825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017289379 0.104665640 0.002323653 -0.017753219 0.104698625 -0.000689292 -0.056211317 0.063581367 0.000151218 0.057799767 0.063003221 -0.002583396 0.024014218 -0.088087414 -0.156297615 0.025741752 -0.092562377 0.152746067 -0.024269446 -0.088051405 0.155788721 -0.025504382 -0.092808477 -0.153477121 -0.001172567 -0.008501361 0.009943398 0.011395408 0.005193276 0.001239878 -0.010747831 0.004739715 0.001709992 -0.021593293 -0.022618219 0.003024051 0.020810184 -0.022069557 0.003312717 0.016668754 0.036956920 0.000431124 -0.016933752 0.036875126 -0.000602016 -0.001746428 0.001183856 0.005647369 0.004095209 0.009903537 -0.009301513 -0.004022996 0.009486600 -0.009570643 0.001877203 0.001304903 0.005520427 0.000236070 -0.009046785 -0.006053266 -0.001907789 -0.006118194 -0.007431125 -0.003576745 -0.004968213 0.005600654 0.003852326 -0.004627843 0.005610541 0.001600346 -0.006285879 -0.007135472 0.004182133 -0.003075869 -0.000052410 -0.001116258 0.002637651 -0.003183003 -0.001102275 0.002488492 0.003260083 0.001153789 0.002614901 0.003229332 0.001098380 0.002523053 -0.003248843 -0.004156621 -0.003035290 0.000086491 0.156297615 0.044037454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1538.45714121663 -1538.45714943782 -0.000008221191 -1538.45714915057 0.000000287258 -1538.45714949851 -0.000000347944 -1538.45714952142 -0.000000022914 -1538.45714952926 -0.000000007836 -1538.45714953107 -0.000000001810 -1538.45714953114 -0.000000000070 -1538.45714953118 -0.000000000044 -1538.45714953 9 1.533057035924e+03 -6.080676043498e+03 1.784456246349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -88.317989 -88.317972 -18.808770 -18.808708 -18.790348 -18.790240 -18.788695 -18.788637 -14.004172 -9.969374 -9.969331 -9.958714 -9.958649 -9.942296 -9.942243 -7.909050 -7.909037 -5.928780 -5.928772 -5.927533 -5.927515 -5.926142 -5.926127 -1.003355 -1.003342 -0.925569 -0.925113 -0.902734 -0.902650 -0.842598 -0.741098 -0.738859 -0.700953 -0.651621 -0.608864 -0.593894 -0.563966 -0.556417 -0.489522 -0.482890 -0.468341 -0.453667 -0.452274 -0.447711 -0.446017 -0.430959 -0.427874 -0.424731 -0.406411 -0.404943 -0.400330 -0.399978 -0.380254 -0.357999 -0.355035 -0.344519 -0.330780 -0.326223 -0.276396 -0.273263 -0.267979 -0.267180 -0.267068 -0.266913 -0.260626 -0.259495 -0.246386 -0.243990 -0.190245 -0.129852 -0.128366 -0.068569 -0.068138 -0.022138 -0.021850 0.008392 0.009045 0.031497 0.064194 0.069376 0.085164 0.089865 0.097220 0.102314 0.110653 0.128029 0.133800 0.135487 0.135920 0.142167 0.150234 0.151895 0.166108 0.175592 0.187919 0.200661 0.208855 0.215679 0.215882 0.219390 0.221214 0.221504 0.226532 0.234819 0.238303 0.267090 0.277200 0.292818 0.307403 0.327427 0.340952 0.351119 0.372830 0.409867 0.412503 0.445767 0.453022 0.477544 0.489783 0.495964 0.527314 0.557376 0.571188 0.580610 0.610214 0.613175 0.622036 0.632775 0.640981 0.672862 0.673104 0.684636 0.702822 0.727855 0.729780 0.746615 0.764113 0.766806 0.767188 0.795569 0.817705 0.826478 0.830499 0.840924 0.863472 0.893218 0.914492 0.934843 0.950539 0.982755 0.998590 1.011919 1.014875 1.023613 1.023718 1.031825 1.046640 1.055549 1.078175 1.081345 1.095805 1.099929 1.130766 1.152409 1.201024 1.279531 1.342592 1.354196 1.397939 1.410763 1.471610 1.643110 1.645450 5.019276 5.019535 5.039334 5.042616 5.089440 5.096104 7.195145 7.200454 22.464527 22.489168 22.489300 22.515064 22.578341 22.608630 31.469768 41.378197 41.378982 41.389442 41.391324 41.467158 41.469176 191.411058 191.416900 121.098384 121.098382 29.118818 29.118824 29.119018 29.119016 29.118726 29.118730 22.049543 15.953804 15.953802 15.958472 15.958541 15.958695 15.958983 18.406905 18.406900 17.469747 17.469730 17.475056 17.475053 17.476812 17.476824 2.580209 2.580627 2.651918 2.667529 2.875760 2.875763 1.809628 1.870644 1.884520 1.594333 1.818905 2.466708 2.565987 1.419449 1.836410 1.730647 1.780364 1.148042 1.936888 1.961940 1.619945 1.567208 1.060836 1.272326 1.275145 1.598852 1.559516 2.115357 1.945005 1.388689 1.654918 1.827234 1.834526 1.526385 1.473186 2.298396 2.267211 2.194524 2.209532 2.157880 2.146781 2.323234 2.320012 2.395790 2.376389 1.704606 3.364387 3.393444 3.013410 3.012330 2.645553 2.642833 2.877791 2.922444 1.708286 1.547591 1.115259 1.134351 1.637455 1.357129 1.345344 1.332521 1.176229 1.186029 1.191727 1.290893 1.272145 1.167191 1.798923 1.340268 1.465219 1.328476 1.562252 1.468088 1.342591 1.389556 1.374006 1.396213 1.356347 1.351732 1.718876 1.504979 1.178728 1.408881 1.299040 2.103940 1.875074 1.940095 2.418955 1.968130 2.384019 2.698044 2.636556 2.577518 2.214237 2.942365 2.863875 2.312838 2.527707 2.713248 2.640791 2.525569 2.470480 2.557235 2.551095 2.404512 2.682223 2.685401 2.508821 2.626358 2.710149 2.651218 2.562514 2.592358 2.698258 2.702033 2.682069 2.858920 2.838150 2.813707 2.764885 2.988639 3.035927 2.871037 2.955660 2.965167 3.066717 2.883331 2.803091 2.625727 2.754076 2.778401 2.682995 2.703046 2.578634 2.732604 2.776612 2.930579 2.601380 2.644552 2.664618 3.059020 3.240594 4.809647 4.588497 4.778998 4.730059 3.685669 4.896798 4.969473 13.845890 13.845529 13.875190 13.875099 13.809939 13.808290 29.668911 29.671316 57.406943 57.395116 57.395134 57.409689 57.379408 57.381558 80.073590 105.857882 105.857810 105.857244 105.857030 105.848222 105.847985 495.178319 495.184751 1.533057035924D+03 PT5183.900S 2017-04-20T17:06:59.000+02:00 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 S S O O O O O O N C C C 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22730 0.97805 1.00542 1.17470 0.51330 1.79668 1.79680 1.79614 0.21013 0.20918 0.20832 0.68132 0.69616 0.69723 0.51187 0.41766 0.28581 0.74109 1.22730 0.97805 1.00542 1.17466 0.51355 1.79668 1.79681 1.79613 0.21011 0.20918 0.20835 0.68155 0.69629 0.69686 0.50934 0.41793 0.28795 1.13268 0.85909 0.96325 0.96013 0.92037 1.11508 1.27359 0.26490 0.43445 0.49223 1.13268 0.85909 0.96331 0.95996 0.92111 1.11805 1.26975 0.26509 0.43544 0.49094 1.13289 0.85888 0.98230 1.01975 1.17577 1.21908 0.85789 0.48580 0.48645 0.30731 1.13290 0.85886 0.98445 1.01749 1.11195 1.10894 1.03028 0.44611 0.42101 0.39026 1.13290 0.85886 0.98447 1.01747 1.10804 1.10926 1.03386 0.44384 0.42114 0.39216 1.13289 0.85888 0.98229 1.01978 1.17458 1.21971 0.85845 0.48486 0.48696 0.30790 1.15923 0.83123 0.82228 0.72843 0.89258 1.07815 1.10265 0.08834 0.32889 0.28654 1.17434 0.81428 0.73579 0.61395 0.80323 0.87907 0.94676 0.03218 0.11501 0.23705 1.17434 0.81428 0.73585 0.61366 0.80301 0.87915 0.94682 0.03204 0.11511 0.23715 1.17445 0.81412 0.74981 0.62230 0.72653 0.88103 0.96952 0.00803 0.11071 0.20685 1.17445 0.81412 0.74978 0.62256 0.72598 0.88140 0.96977 0.00806 0.11102 0.20693 1.17431 0.81424 0.73991 0.79206 0.91440 0.79090 0.98530 0.19048 0.11457 0.21446 1.17431 0.81424 0.73992 0.79203 0.91554 0.78983 0.98518 0.19087 0.11420 0.21453 0.51398 0.26050 0.51273 0.27867 0.51273 0.27893 0.51399 0.26050 0.50368 0.23157 0.50840 0.26291 0.51289 0.24711 0.51288 0.24711 0.50829 0.26276 0.50038 0.21620 0.50028 0.21450 0.49942 0.20819 0.49941 0.20815 0.50029 0.21462 0.50038 0.21615 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 S S O O O O O O N C C C C C C H H H H H H H H H H H H H H H 1.052831 1.052737 -0.415786 -0.415429 -0.526121 -0.502231 -0.501995 -0.526303 -0.318319 -0.351671 -0.351411 -0.263354 -0.264064 -0.730635 -0.730650 0.225521 0.208605 0.208341 0.225510 0.264752 0.228687 0.240004 0.240011 0.228953 0.283416 0.285222 0.292385 0.292441 0.285091 0.283463 0.00000 6.15922100e-03 3.03937663e+00 -3.61422083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0157 7.7253 -0.9186 7.7798 -98.7762 -108.2304 -116.0543 -0.0409 0.1217 -0.7198 8.9108 -0.5435 -8.3673 -0.0409 0.1217 -0.7198 2.6896 32.8439 17.9742 -0.3015 298.0546 -40.0626 -0.3730 20.4354 -0.8995 0.8288 -11353.2517 -568.3894 -441.6546 -1.9265 -5.4737 1.3882 -0.1870 -18.9767 -8.5996 -2343.2102 -2532.2304 -166.0965 29.4418 -5.8012 1.1280 0 -1538.4571495 6.949E-9 1.722E-5 6.6249463,-0.4040498,-6.2208965,-0.0304295,0.0904883,-0.5351343 C01 [X(C6H15N1O6S2)] 0.0061592 3.0393766 -0.3614221 @ 0.000032077 -0.000048694 -0.000012222 0.000003751 -0.000008181 -0.000003265 0.000001141 0.000010784 0.000040710 -0.000016921 0.000026114 0.000000163 -0.000003503 0.000008667 0.000022333 -0.000009678 0.000027637 -0.000014643 0.000005157 0.000002204 -0.000005749 -0.000003683 -0.000005313 0.000017314 -0.000018805 -0.000021450 -0.000041232 0.000055599 0.000052732 0.000029630 -0.000030758 0.000021860 0.000022551 -0.000022261 -0.000024139 -0.000032726 0.000010180 -0.000028198 -0.000016507 0.000008174 0.000004989 -0.000008015 0.000001102 0.000010850 0.000003161 -0.000008882 -0.000005245 -0.000008833 -0.000011039 -0.000022001 -0.000006263 0.000012948 -0.000017971 -0.000005883 -0.000001799 -0.000000068 -0.000002146 0.000000927 -0.000007240 0.000000760 -0.000008878 0.000007265 0.000012712 0.000018161 0.000018186 0.000006795 -0.000007090 0.000008628 0.000006926 -0.000001287 0.000007347 0.000015166 0.000000153 0.000002107 0.000004666 0.000001468 -0.000008537 -0.000007540 -0.000008042 0.000000835 -0.000005862 0.000006311 -0.000002699 -0.000006490 -0.000003719 -0.000009306 -0.000009442 -0.000000806 -0.000001162 0.000003929 246.19729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000013841 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H15NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19729999999993 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27892.inp" -scrdir="/scratch/" chk=000013841-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 000013841 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000030 0.033441 0.011167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.7055859421 196 444 196 69 69 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 30 30 30 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 0 246.19729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.362393 0.000000 1.883398 8.848966 0.000000 8.850035 1.884014 7.215081 0.000000 1.623456 10.184599 2.836738 8.858759 0.000000 1.616184 11.112479 2.895192 9.618037 2.803568 0.000000 11.124301 1.616093 9.631615 2.895708 11.040282 11.677491 0.000000 10.175188 1.623543 8.846325 2.836970 9.746254 11.020759 2.803830 0.000000 5.197174 5.194707 3.720878 3.721300 5.144098 6.116398 6.124581 5.132237 0.000000 4.065738 6.533004 2.423960 4.910133 4.272426 5.114917 7.467521 6.538048 1.470699 0.000000 6.535463 4.062560 4.909318 2.424807 6.550992 7.457800 5.120333 4.261844 1.470726 2.526343 0.000000 2.824672 7.567603 1.479001 6.042191 3.162195 3.681774 8.320902 7.500813 2.451489 1.543901 3.794754 0.000000 7.568032 2.825458 6.042078 1.478906 7.511776 8.307886 3.689208 3.157433 2.451345 3.794915 1.543931 4.756715 0.000000 1.895626 11.447336 2.762161 9.818777 2.904332 2.878009 12.330292 11.322515 6.280327 4.921178 7.436454 4.111813 8.685140 0.000000 11.441166 1.895637 9.809999 2.763317 11.325972 12.313141 2.877601 2.904212 6.271985 7.426946 4.912591 8.678000 4.109847 12.292284 0.000000 4.493558 6.625393 2.643884 4.848262 5.023735 5.405101 7.488267 6.886546 2.100756 1.105198 2.645937 2.168828 3.948506 5.116527 7.363358 0.000000 4.075129 7.018544 2.630387 5.451244 4.096192 5.384097 8.118244 6.883656 2.181743 1.113899 3.036507 2.177277 4.445497 4.625493 7.748621 1.787246 0.000000 7.023936 4.067013 5.449784 2.631931 6.900021 8.112414 5.382779 4.081591 2.181837 3.036039 1.113930 4.445431 2.177275 7.761901 4.610386 3.227248 3.157984 0.000000 6.625970 4.493047 4.847314 2.644734 6.897372 7.475831 5.413809 5.015987 2.100708 2.646294 1.105190 3.947813 2.169016 7.371067 5.110935 2.288080 3.228791 1.787329 0.000000 5.285694 5.280693 4.095102 4.095072 4.917740 6.260171 6.264635 4.903190 1.026317 2.101006 2.101006 2.753276 2.752377 6.483930 6.473295 2.986178 2.509930 2.510401 2.986165 0.000000 2.765996 7.758440 2.128009 6.413196 2.523962 3.713731 8.551329 7.463086 2.737755 2.190429 4.196914 1.110226 5.035885 4.266069 8.969854 3.093656 2.528668 4.734684 4.601779 2.610120 0.000000 3.345222 7.424050 2.126367 5.922154 3.861644 3.733946 7.974523 7.492202 2.693996 2.189324 3.935751 1.103449 4.621981 4.776870 8.652541 2.511313 3.098989 4.793324 3.998771 3.101763 1.811420 0.000000 7.421425 3.351928 5.922756 2.125700 7.499249 7.957479 3.750386 3.861353 2.693692 3.936356 2.189536 4.621825 1.103425 8.656055 4.781348 4.000810 4.793765 3.099139 2.512010 3.100170 4.975599 4.234943 0.000000 7.760180 2.763360 6.412903 2.128059 7.475210 8.540875 3.716381 2.515931 2.737380 4.196470 2.190112 5.036098 1.110267 8.977973 4.261136 4.601864 4.733461 2.528009 3.093564 2.608818 5.072526 4.976889 1.811370 0.000000 2.439469 12.430338 3.745324 10.840298 3.190114 3.080469 13.305312 12.239358 7.242836 5.932030 8.451125 5.021620 9.666222 1.098591 13.317428 6.187885 5.617754 8.766366 8.432534 7.363731 5.028877 5.644146 9.622601 9.901141 0.000000 2.439236 11.072341 2.871703 9.462372 3.001534 3.764800 12.072434 10.890882 5.976793 4.609883 7.050602 4.097930 8.389069 1.096974 11.810227 4.858118 4.085784 7.229550 7.027246 6.144223 4.211013 4.949675 8.497595 8.652393 1.830850 0.000000 2.435054 11.517047 2.807993 9.804570 3.774674 3.035391 12.335078 11.546298 6.435533 5.021228 7.490502 4.278066 8.745125 1.097733 12.305929 4.981534 4.853714 7.885021 7.266255 6.799301 4.685752 4.792445 8.646950 9.164581 1.827775 1.825412 0.000000 11.515246 2.435045 9.801338 2.808246 11.554048 12.321366 3.035646 3.774460 6.431423 7.486094 5.016153 8.742840 4.277878 12.310514 1.097747 7.263584 7.877492 4.842538 4.979345 6.792949 9.161242 8.647542 4.798784 4.682614 13.363982 11.871263 12.226149 0.000000 11.059232 2.439238 9.444688 2.873613 10.888151 12.048886 3.764498 3.000756 5.962155 7.033492 4.596088 8.373998 4.092719 11.803533 1.096973 7.011349 7.208810 4.065837 4.846801 6.128121 8.637125 8.485979 4.949448 4.203930 12.821189 11.242751 11.859520 1.825345 0.000000 12.423886 2.439588 10.831375 3.746430 12.241848 13.288797 3.079383 3.190838 7.234231 8.441073 5.923266 9.659189 5.020206 13.316536 1.098590 8.424793 8.751370 5.601425 6.182546 7.352186 9.892614 9.620336 5.650228 5.023901 14.328919 12.826304 13.358909 1.827780 1.830886 0.000000 C6H15NO6S2 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 0 246.19729999999993 AuxInfo=1/0/N:14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)/CRV:8.1,9.1,10.1,11.1/rA:30SSOOO1O1O1O1NCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s10;s10;s11;s11;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6147001 0.0923383 0.0916915 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= 8256 NPrTT= 40261 LenC2= 6235 LenP2D= 19119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.13D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1537.48590722795 -1537.73446687215 -0.248559644201 -1537.22751390389 0.506952968264 -1536.84540161618 0.382112287706 -1536.84553273865 -0.000131122473 -1533.89392714301 2.951605595640 -1536.70845309874 -2.814525955727 -1537.55632792105 -0.847874822308 -1538.31670603640 -0.760378115354 -1538.11227110854 0.204434927856 -1538.33094122678 -0.218670118232 -1538.45604578131 -0.125104554538 -1538.45690968437 -0.000863903057 -1538.45704435537 -0.000134670997 -1538.45714095368 -0.000096598311 -1538.45714791701 -0.000006963331 -1538.45714820693 -0.000000289920 -1538.45714953761 -0.000001330684 -1538.45714968545 -0.000000147831 -1538.45714968835 -0.000000002909 -1538.45714968877 -0.000000000416 -1538.45714968886 -0.000000000085 -1538.45714968887 -0.000000000009 -1538.45714969 23 1.533057027461e+03 -6.080675944490e+03 1.784456181398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202127. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.42D-15 1.08D-09 XBig12= 6.58D+02 1.76D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.42D-15 1.08D-09 XBig12= 4.08D+02 3.71D+00. 90 vectors produced by pass 2 Test12= 9.42D-15 1.08D-09 XBig12= 1.53D+00 1.94D-01. 90 vectors produced by pass 3 Test12= 9.42D-15 1.08D-09 XBig12= 1.16D-03 3.85D-03. 60 vectors produced by pass 4 Test12= 9.42D-15 1.08D-09 XBig12= 1.53D-07 3.41D-05. 10 vectors produced by pass 5 Test12= 9.42D-15 1.08D-09 XBig12= 1.01D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.08D-09 XBig12= 1.40D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.987 -0.022 126.994 -0.015 1.549 122.530 399.671 -0.120 277.290 -0.253 -7.643 335.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238.900S 2017-04-20T17:12:23.000+02:00 -88.31799 -88.31797 -18.80877 -18.80871 -18.79035 -18.79024 -18.78870 -18.78864 -14.00418 -9.96937 -9.96933 -9.95871 -9.95865 -9.94230 -9.94224 -7.90905 -7.90904 -5.92878 -5.92877 -5.92753 -5.92752 -5.92614 -5.92613 -1.00336 -1.00334 -0.92557 -0.92511 -0.90273 -0.90265 -0.84260 -0.74110 -0.73886 -0.70095 -0.65162 -0.60886 -0.59389 -0.56397 -0.55642 -0.48952 -0.48289 -0.46834 -0.45367 -0.45227 -0.44771 -0.44602 -0.43096 -0.42787 -0.42473 -0.40641 -0.40494 -0.40033 -0.39998 -0.38025 -0.35800 -0.35503 -0.34452 -0.33078 -0.32622 -0.27640 -0.27326 -0.26798 -0.26718 -0.26707 -0.26691 -0.26063 -0.25950 -0.24639 -0.24399 -0.19025 -0.12985 -0.12837 -0.06857 -0.06814 -0.02214 -0.02185 0.00839 0.00904 0.03150 0.06419 0.06938 0.08517 0.08986 0.09722 0.10231 0.11066 0.12803 0.13380 0.13549 0.13592 0.14217 0.15023 0.15190 0.16611 0.17560 0.18793 0.20066 0.20886 0.21567 0.21588 0.21939 0.22121 0.22150 0.22653 0.23482 0.23830 0.26713 0.27722 0.29284 0.30740 0.32744 0.34095 0.35112 0.37283 0.40987 0.41251 0.44577 0.45302 0.47754 0.48978 0.49596 0.52730 0.55737 0.57119 0.58061 0.61021 0.61317 0.62204 0.63278 0.64098 0.67287 0.67311 0.68463 0.70282 0.72786 0.72978 0.74661 0.76410 0.76681 0.76719 0.79557 0.81771 0.82647 0.83049 0.84093 0.86347 0.89321 0.91449 0.93484 0.95054 0.98275 0.99859 1.01192 1.01488 1.02362 1.02372 1.03183 1.04664 1.05556 1.07818 1.08135 1.09580 1.09993 1.13076 1.15241 1.20103 1.27954 1.34259 1.35419 1.39793 1.41076 1.47161 1.64311 1.64545 5.01927 5.01953 5.03935 5.04263 5.08943 5.09610 7.19515 7.20045 22.46452 22.48917 22.48930 22.51506 22.57834 22.60863 31.46976 41.37820 41.37898 41.38944 41.39133 41.46716 41.46918 191.41106 191.41690 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 S S O O O O O O N C C C C C C H H H H H H H H H H H H H H H 1.052813 1.052721 -0.415793 -0.415435 -0.526118 -0.502225 -0.501991 -0.526300 -0.318395 -0.351614 -0.351350 -0.263287 -0.263997 -0.730649 -0.730664 0.225497 0.208592 0.208327 0.225485 0.264759 0.228671 0.239988 0.239993 0.228935 0.283421 0.285222 0.292389 0.292445 0.285092 0.283469 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 S S O O O O O O N C C C C C C 1.052813 1.052721 -0.415793 -0.415435 -0.526118 -0.502225 -0.501991 -0.526300 -0.053636 0.082475 0.082462 0.205372 0.204931 0.130384 0.130341 0.00000 -4.57226635e-03 3.01826981e+00 5.08654949e-01 2.63986799e+02 -2.21943389e-02 1.26994388e+02 -1.54324301e-02 1.54923588e+00 1.22530153e+02 -2.6649 -0.0017 -0.0012 0.0007 5.8072 12.1025 18.1167 19.3506 25.2441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7176 19.3248 25.1584 25.6252 33.7480 48.1189 58.0738 101.5656 128.9500 143.1341 148.0091 159.8985 163.1803 187.7821 191.0527 217.4193 219.6599 231.6973 262.4984 285.2303 311.0286 338.2617 341.8748 359.3033 387.4104 428.8081 453.1795 509.8040 553.8323 601.0904 602.8241 636.0774 808.3272 819.0604 835.1029 837.2847 912.3218 912.5229 918.3719 921.1268 994.4710 994.4988 997.7977 1031.3521 1037.6707 1042.1583 1062.5911 1072.7390 1145.5671 1167.5482 1179.5792 1226.3958 1271.2139 1285.0197 1302.1249 1316.4701 1316.5416 1332.0025 1359.8236 1386.4422 1415.8635 1415.9079 1417.9618 1418.0269 1464.6223 1471.5061 1471.8538 1482.6767 1492.7381 2916.9490 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