Gaussian 09 GINC-KIMIK2024 CBGUSER 000216260 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.26199999999983 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19516.inp" -scrdir="/scratch/" chk=000216260.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216260 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18 19 19 19 4 5 6 10 7 9 17 18 13 20 13 14 27 28 17 11 12 15 21 16 22 17 15 16 23 24 19 25 26 29 30 31 1.4514 1.4384 1.7633 1.6923 1.7362 1.7358 1.3471 1.4844 1.3816 1.0329 1.322 1.3864 1.0046 1.0043 1.3123 1.4073 1.4067 1.387 1.0998 1.3847 1.098 1.5264 1.4185 1.422 1.086 1.0855 1.5113 1.1037 1.1033 1.0975 1.0992 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 7 17 1 1 13 2 14 14 27 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 3 3 9 3 3 3 19 19 25 18 18 18 29 29 30 1 1 1 1 1 1 2 3 6 6 6 7 8 8 8 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 19 19 19 5 6 10 6 10 10 9 18 13 20 20 13 27 28 28 17 11 12 12 15 21 21 16 22 22 7 17 17 15 16 16 14 23 23 14 24 24 9 13 13 19 25 26 25 26 26 29 30 31 30 31 31 119.8195 99.3433 110.8269 107.5933 111.9496 105.5261 96.1415 116.1234 124.2451 119.7121 115.5323 108.9594 120.7732 120.8692 116.2873 107.5861 120.5581 120.0059 119.4332 120.8114 119.6367 119.5519 121.0408 119.4455 119.5127 125.885 121.952 112.1471 120.0119 119.8668 120.0967 119.4017 120.0483 120.55 119.2157 120.3709 120.4117 128.119 116.718 115.1627 102.5338 107.6825 107.6085 113.9041 113.9804 110.4527 111.1098 111.683 111.5804 107.8205 107.7391 106.6831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 6 6 9 7 18 18 17 17 17 1 1 20 20 2 2 27 27 28 28 2 2 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 6 6 7 7 8 8 16 16 8 8 15 15 3 3 3 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 20 13 20 13 20 11 12 11 12 11 12 13 17 9 13 19 25 26 7 17 7 17 6 17 15 16 15 16 3 13 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 3 9 3 9 11 23 11 23 12 24 12 24 29 30 31 29 30 31 29 30 31 -174.0215 14.5521 60.4678 -110.9586 -59.2069 129.3666 -164.0219 15.3641 -27.3935 151.9925 89.3619 -91.2521 -0.5287 0.4694 -1.4606 178.7356 -179.0817 -58.6468 60.4294 8.703 -172.8647 -179.5471 -1.1148 178.9914 0.4275 -9.3864 172.4144 -172.4189 9.3818 179.895 -0.2986 179.5225 -0.4634 0.133 -179.8529 -179.651 -0.0272 -0.2581 179.3657 0.0658 179.9692 -179.9483 -0.0449 0.1783 179.6993 -179.4452 0.0758 1.1129 -178.7166 179.7416 -0.0879 -178.3405 1.7566 -0.1454 179.9517 178.2219 -1.2989 0.0243 -179.4965 179.5867 -59.9802 59.327 63.5539 -176.013 -56.7058 -64.433 56.0001 175.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 9101 LenP2D= 28224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00574 0.00614 0.00726 0.01410 0.01740 0.01806 0.01837 0.01871 0.01875 0.01937 0.01965 0.02011 0.02040 0.02096 0.02114 0.02159 0.02177 0.02317 0.02392 0.02640 0.04413 0.05424 0.05546 0.05867 0.05897 0.09261 0.10001 0.11260 0.11560 0.13460 0.13497 0.15044 0.15884 0.15998 0.15999 0.16000 0.16000 0.16002 0.16023 0.16120 0.16591 0.18424 0.21600 0.21794 0.22005 0.22955 0.23356 0.24400 0.24764 0.25000 0.25029 0.25507 0.25871 0.26512 0.27670 0.29648 0.30509 0.31267 0.31468 0.33283 0.33324 0.33739 0.33786 0.33886 0.33956 0.33979 0.34141 0.35306 0.35491 0.37331 0.40026 0.40996 0.42351 0.43737 0.43974 0.46084 0.46914 0.47178 0.47951 0.48827 0.49376 0.55562 0.57016 0.58914 0.63449 0.98066 RFO step: Lambda=-3.89198720D-07. 1 2 3 0.00212116 0.00000364 0.00000000 0.00002007 0.00002004 0.00002004 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 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 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 3.07357 3.06264 3.57823 3.50365 3.42853 3.41610 2.59694 2.82952 2.61668 1.94749 2.54190 2.62327 1.92017 1.92013 2.52133 2.65928 2.65905 2.65240 2.06638 2.65335 2.06853 2.79583 2.70209 2.70170 2.07073 2.07092 2.87823 2.08907 2.08906 2.08824 2.08477 2.08470 2.12481 1.75061 1.91096 1.90975 1.92032 1.81707 1.65854 2.02887 2.13153 1.91203 2.04694 1.85441 2.11033 2.11160 2.06125 1.84820 2.07780 2.05394 2.15112 2.06071 2.10274 2.11968 2.06445 2.09870 2.11987 2.16417 2.10160 2.01651 2.10078 2.10181 2.08059 2.10676 2.08616 2.09025 2.10273 2.08916 2.09130 2.18180 2.05447 2.04691 1.86280 1.88223 1.88211 1.97033 1.96995 1.89240 1.91144 1.93756 1.93778 1.89035 1.89006 1.89539 2.88978 0.39606 0.63604 -1.85767 -1.41616 2.37331 -2.90736 0.20743 -0.52843 2.58636 1.51646 -1.65194 -0.01680 0.01751 -0.02275 3.12346 -3.13063 -1.00891 1.03136 0.59097 -2.59859 3.03823 -0.15133 3.10759 0.01184 -0.00359 -3.14145 -3.14157 0.00376 3.13213 -0.01406 3.10863 -0.04348 -0.00458 3.12650 -3.10927 0.01283 0.00430 3.12640 0.00421 3.13938 -3.12676 0.00841 -0.00363 3.13478 -3.12549 0.01292 0.04140 -3.09594 3.13892 0.00158 3.14155 0.00639 -0.00374 -3.13889 3.14133 0.00293 0.00343 -3.13497 -3.14030 -1.05373 1.05654 1.07797 -3.11864 -1.00837 -1.07577 1.01081 3.12107 0.00001 0.00002 -0.00004 0.00011 -0.00010 0.00000 -0.00001 0.00006 -0.00007 -0.00001 -0.00010 0.00006 0.00003 0.00003 -0.00029 0.00000 -0.00001 0.00004 0.00000 0.00006 0.00000 0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00004 -0.00008 -0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00006 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00014 0.00013 -0.00095 0.00051 0.00020 0.00011 0.00001 0.00008 -0.00045 -0.00018 -0.00008 0.00013 -0.00002 -0.00002 -0.00045 -0.00011 -0.00020 0.00013 -0.00003 0.00016 -0.00002 0.00034 -0.00001 0.00000 -0.00008 -0.00008 -0.00003 -0.00007 -0.00006 -0.00002 0.00004 0.00005 0.00003 -0.00051 -0.00005 0.00027 0.00005 0.00021 -0.00002 0.00028 0.00012 0.00049 0.00087 -0.00001 0.00005 0.00009 -0.00017 0.00000 -0.00019 -0.00025 0.00043 -0.00020 0.00010 0.00010 -0.00021 0.00021 0.00000 0.00009 0.00003 -0.00011 -0.00013 -0.00012 0.00026 -0.00015 0.00014 0.00001 -0.00013 0.00015 -0.00002 0.00022 -0.00037 0.00015 -0.00019 0.00018 0.00006 -0.00009 -0.00011 0.00015 0.00067 -0.00010 -0.00016 -0.00009 -0.00011 -0.00021 0.00293 -0.00028 0.00306 -0.00015 0.00276 -0.00045 0.00065 0.00046 0.00069 0.00051 0.00114 0.00096 0.00011 0.00016 0.00017 0.00032 0.00041 0.00031 0.00061 -0.00455 -0.00427 -0.00129 -0.00100 -0.00007 -0.00035 0.00039 0.00025 -0.00037 -0.00051 -0.00024 -0.00040 -0.00024 -0.00015 -0.00003 0.00006 0.00022 0.00011 0.00001 -0.00010 0.00003 0.00001 -0.00006 -0.00008 0.00001 -0.00007 0.00012 0.00004 0.00013 0.00027 0.00039 0.00054 -0.00014 -0.00012 -0.00001 0.00001 0.00012 0.00021 -0.00002 0.00007 -0.00011 0.00014 -0.00030 -0.00016 0.00009 -0.00036 -0.00021 0.00004 -0.00041 -0.00005 -0.00002 0.00071 0.00022 -0.00035 0.00006 0.00000 0.00003 0.00012 0.00009 -0.00008 0.00004 0.00006 0.00006 -0.00019 0.00004 0.00006 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00005 0.00004 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00008 0.00018 0.00000 0.00020 -0.00016 -0.00011 -0.00009 -0.00010 -0.00053 -0.00073 -0.00039 0.00010 0.00000 -0.00002 0.00003 0.00009 0.00006 -0.00010 0.00004 -0.00003 -0.00005 0.00007 -0.00005 -0.00003 0.00008 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00021 -0.00011 -0.00010 0.00003 -0.00003 -0.00005 0.00007 0.00005 -0.00008 -0.00005 -0.00005 -0.00004 0.00006 0.00005 0.00004 -0.00029 0.00228 -0.00041 0.00216 -0.00026 0.00231 0.00020 0.00008 -0.00006 -0.00018 0.00004 -0.00008 0.00009 0.00001 0.00009 -0.00017 -0.00027 -0.00019 -0.00032 0.00104 0.00158 -0.00184 -0.00130 0.00036 -0.00016 0.00055 0.00058 -0.00064 -0.00062 -0.00035 -0.00010 -0.00007 -0.00027 0.00005 -0.00014 0.00006 0.00017 -0.00006 0.00005 0.00002 -0.00009 0.00021 0.00010 0.00000 0.00011 -0.00011 0.00001 -0.00008 -0.00031 0.00042 0.00019 -0.00005 0.00006 -0.00008 0.00003 0.00004 -0.00008 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 0.00009 0.00011 -0.00024 0.00073 -0.00015 0.00017 0.00001 0.00011 -0.00033 -0.00008 -0.00016 0.00017 0.00004 0.00004 -0.00064 -0.00007 -0.00014 0.00014 -0.00002 0.00018 -0.00002 0.00028 0.00005 0.00003 -0.00004 -0.00005 0.00002 -0.00007 -0.00006 -0.00003 0.00008 0.00009 -0.00005 -0.00033 -0.00005 0.00047 -0.00011 0.00010 -0.00011 0.00018 -0.00029 -0.00010 0.00064 0.00009 0.00006 0.00008 -0.00013 0.00008 -0.00013 -0.00035 0.00047 -0.00022 0.00005 0.00017 -0.00026 0.00018 0.00008 0.00010 0.00005 -0.00012 -0.00013 -0.00010 0.00024 -0.00013 0.00016 -0.00003 -0.00010 0.00014 -0.00004 0.00042 -0.00047 0.00005 -0.00015 0.00015 0.00001 -0.00002 -0.00006 0.00007 0.00061 -0.00015 -0.00020 -0.00003 -0.00005 -0.00018 0.00262 0.00202 0.00263 0.00203 0.00249 0.00188 0.00084 0.00054 0.00063 0.00033 0.00118 0.00088 0.00021 0.00017 0.00025 0.00016 0.00014 0.00012 0.00029 -0.00350 -0.00267 -0.00314 -0.00231 0.00029 -0.00051 0.00094 0.00083 -0.00102 -0.00113 -0.00059 -0.00050 -0.00031 -0.00042 0.00002 -0.00009 0.00028 0.00028 -0.00005 -0.00005 0.00005 -0.00008 0.00015 0.00002 0.00001 0.00004 0.00001 0.00004 0.00005 -0.00004 0.00082 0.00073 -0.00019 -0.00006 -0.00008 0.00005 0.00016 0.00013 0.00005 0.00002 -0.00013 0.00013 -0.00033 -0.00021 0.00005 -0.00041 -0.00025 0.00001 -0.00045 3.07366 3.06275 3.57799 3.50437 3.42838 3.41627 2.59695 2.82962 2.61635 1.94740 2.54174 2.62344 1.92020 1.92016 2.52068 2.65921 2.65891 2.65253 2.06636 2.65353 2.06851 2.79610 2.70214 2.70174 2.07068 2.07087 2.87825 2.08899 2.08901 2.08821 2.08485 2.08479 2.12476 1.75028 1.91091 1.91022 1.92020 1.81717 1.65843 2.02905 2.13124 1.91193 2.04758 1.85451 2.11039 2.11168 2.06112 1.84828 2.07767 2.05359 2.15159 2.06049 2.10279 2.11985 2.06419 2.09887 2.11995 2.16426 2.10165 2.01639 2.10065 2.10170 2.08083 2.10663 2.08632 2.09022 2.10263 2.08929 2.09126 2.18222 2.05400 2.04696 1.86265 1.88238 1.88212 1.97032 1.96989 1.89247 1.91206 1.93741 1.93758 1.89032 1.89001 1.89521 2.89240 0.39808 0.63867 -1.85565 -1.41368 2.37519 -2.90651 0.20798 -0.52780 2.58669 1.51764 -1.65106 -0.01660 0.01768 -0.02249 3.12361 -3.13049 -1.00879 1.03165 0.58746 -2.60127 3.03509 -0.15364 3.10787 0.01133 -0.00265 -3.14062 3.14060 0.00263 3.13153 -0.01456 3.10832 -0.04389 -0.00456 3.12641 -3.10900 0.01311 0.00425 3.12636 0.00426 3.13930 -3.12661 0.00844 -0.00362 3.13482 -3.12548 0.01296 0.04145 -3.09599 3.13974 0.00230 3.14136 0.00633 -0.00382 -3.13885 3.14149 0.00305 0.00348 -3.13495 -3.14043 -1.05360 1.05621 1.07777 -3.11859 -1.00878 -1.07601 1.01082 3.12063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000036 0.009134 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.205981e-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 1 1 1 1 2 2 3 3 6 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 18 18 19 19 19 4 5 6 10 7 9 17 18 13 20 13 14 27 28 17 11 12 15 21 16 22 17 15 16 23 24 19 25 26 29 30 31 1.6265 1.6207 1.8935 1.8541 1.8143 1.8077 1.3742 1.4973 1.3847 1.0306 1.3451 1.3882 1.0161 1.0161 1.3342 1.4072 1.4071 1.4036 1.0935 1.4041 1.0946 1.4795 1.4299 1.4297 1.0958 1.0959 1.5231 1.1055 1.1055 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 4 4 4 5 5 6 7 17 1 1 13 2 14 14 27 2 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 3 3 9 3 3 3 19 19 25 18 18 18 29 29 30 1 1 1 1 1 1 2 3 6 6 6 7 8 8 8 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 19 19 19 5 6 10 6 10 10 9 18 13 20 20 13 27 28 28 17 11 12 12 15 21 21 16 22 22 7 17 17 15 16 16 14 23 23 14 24 24 9 13 13 19 25 26 25 26 26 29 30 31 30 31 31 121.7426 100.3026 109.4899 109.4207 110.0261 104.1103 95.0275 116.2458 122.1276 109.5515 117.2811 106.2499 120.9131 120.9857 118.101 105.8938 119.0489 117.6821 123.25 118.0701 120.4783 121.4488 118.2843 120.2465 121.4594 123.9977 120.4127 115.5374 120.3658 120.4247 119.2092 120.7083 119.5281 119.7626 120.4774 119.6998 119.8225 125.0077 117.7127 117.2791 106.7306 107.8439 107.8368 112.8918 112.8696 108.4265 109.5176 111.014 111.0267 108.3093 108.2925 108.5978 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 5 10 10 4 4 5 5 6 6 9 7 18 18 17 17 17 1 1 20 20 2 2 27 27 28 28 2 2 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 6 6 7 7 8 8 16 16 8 8 15 15 3 3 3 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 7 9 17 17 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 13 20 13 20 13 20 11 12 11 12 11 12 13 17 9 13 19 25 26 7 17 7 17 6 17 15 16 15 16 3 13 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 3 9 3 9 11 23 11 23 12 24 12 24 29 30 31 29 30 31 29 30 165.5719 22.6925 36.4426 -106.4369 -81.1402 135.9804 -166.5792 11.885 -30.2768 148.1874 86.8867 -94.6491 -0.9628 1.003 -1.3032 178.9609 -179.3721 -57.8062 59.0923 33.86 -148.8885 174.0777 -8.6708 178.0516 0.6784 -0.2057 -179.9916 180.0012 0.2154 179.4576 -0.8054 178.1114 -2.4911 -0.2623 179.1353 -178.1483 0.7352 0.2462 179.1297 0.2413 179.8733 -179.15 0.4819 -0.2082 179.6094 -179.0775 0.7401 2.3721 -177.3845 179.8469 0.0902 179.9973 0.3662 -0.2142 -179.8454 179.9851 0.1676 0.1967 -179.6207 -179.926 -60.3743 60.5351 61.7634 -178.6849 -57.7755 -61.6368 57.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.26199999999983 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894829 0.000000 4.618473 3.806357 0.000000 1.451443 6.126833 5.032461 0.000000 1.438419 4.961426 5.177189 2.500424 0.000000 1.763303 3.859059 2.863503 2.459053 2.590668 0.000000 3.178056 1.736166 3.579619 4.463690 3.341899 2.407844 0.000000 5.882672 6.987407 8.657369 6.532620 6.555751 6.594280 6.028062 0.000000 5.181058 1.735796 2.391510 6.130940 5.445750 3.673686 2.583038 8.057261 0.000000 1.692338 4.882842 5.431812 2.591790 2.598633 2.751508 3.231598 4.190491 5.523085 0.000000 2.695582 4.450040 5.992157 3.875427 3.008897 3.550001 2.994103 3.688063 5.503740 1.407293 0.000000 2.687743 5.854927 6.035933 2.935358 3.839159 3.561641 4.319374 3.685810 6.348073 1.406724 2.430022 0.000000 2.785631 2.500701 2.448228 3.783825 3.239503 1.381567 1.322033 6.641994 2.399036 3.319487 3.624961 4.251063 0.000000 4.496670 6.040499 7.471676 5.188007 5.209240 5.257220 4.875376 1.386425 7.029921 2.804370 2.422337 2.421070 5.399718 0.000000 3.985492 5.100631 6.997215 5.007701 4.374488 4.750083 3.941978 2.429316 6.295369 2.429809 1.387031 2.809231 4.703331 1.418478 0.000000 3.979456 6.376374 7.032704 4.311228 4.988977 4.757175 5.034031 2.430592 7.052335 2.430038 2.812574 1.384691 5.205405 1.421992 2.461118 0.000000 4.203730 2.472132 1.347142 4.983364 4.627753 2.543770 2.366276 7.802244 1.312257 4.779973 5.065347 5.554984 1.526429 6.649677 6.019782 6.440108 0.000000 6.101205 4.528503 1.484355 6.470409 6.602061 4.347569 4.769742 9.882429 2.826922 6.878182 7.370747 7.433619 3.806367 8.766418 8.305115 8.358972 2.403956 0.000000 6.595372 5.931105 2.336855 6.642049 7.188272 4.920893 5.912559 10.725230 4.280189 7.535916 8.247238 7.950189 4.769705 9.571340 9.236176 8.965716 3.604708 1.511269 0.000000 2.445756 4.518032 2.456289 2.583294 3.302912 1.032943 3.283524 7.377765 3.943146 3.572514 4.521829 4.143706 2.050828 6.055318 5.685435 5.383689 2.659573 3.887685 4.181275 0.000000 2.855909 3.992783 5.900850 4.223711 2.665411 3.593630 2.615476 4.579117 5.191370 2.172708 1.099776 3.426270 3.454706 3.420810 2.153619 3.912306 4.869775 7.242496 8.206891 4.617404 0.000000 2.838892 6.463911 5.983347 2.530094 4.147466 3.614631 4.912302 4.576089 6.695928 2.168682 3.423398 1.098024 4.554282 3.418745 3.907171 2.149650 5.746387 7.360320 7.670625 3.935561 4.329972 0.000000 4.843000 5.200684 7.617618 5.971864 5.005500 5.532214 4.307956 2.677302 6.602954 3.412922 2.147475 3.895198 5.283081 2.181138 1.085967 3.448298 6.522410 8.860096 9.903242 6.511950 2.473286 4.993125 0.000000 4.836087 7.279660 7.681228 4.920167 5.936040 5.547167 5.994271 2.675269 7.845172 3.414214 3.898024 2.148364 6.063088 2.182430 3.446351 1.085468 7.202802 8.955716 9.460320 6.046367 4.997756 2.474476 4.349764 0.000000 6.487139 4.435751 2.101559 6.988428 6.761171 4.786142 4.897334 10.414177 2.766037 7.338807 7.695362 8.055912 4.089922 9.286142 8.674157 8.996926 2.658275 1.103655 2.203109 4.440182 7.411373 8.069036 9.135704 9.678008 0.000000 6.554716 4.454276 2.100360 6.985324 7.161895 4.797725 4.918337 9.675466 2.772188 7.085776 7.497985 7.536591 4.110266 8.664066 8.279718 8.312440 2.669780 1.103330 2.203778 4.446857 7.443451 7.517732 8.793424 8.854732 1.812843 0.000000 6.458919 7.007816 9.085058 7.254605 6.984226 7.118260 6.225093 1.004617 8.229025 4.785465 4.016659 4.501422 7.002868 2.087267 2.640719 3.343712 8.122943 10.266173 11.213709 7.964072 4.737973 5.460034 2.464336 3.672161 10.724858 10.022044 0.000000 6.456234 7.698061 9.104110 6.937460 7.264104 7.121516 6.748837 1.004256 8.644214 4.785295 4.503474 4.014713 7.244930 2.087931 3.342014 2.641466 8.343489 10.296542 11.060609 7.817351 5.462785 4.735963 3.673570 2.462333 10.907773 10.040905 1.706284 0.000000 7.689226 6.690300 3.328900 7.730202 8.252675 6.005674 6.858222 11.694780 4.977309 8.610416 9.287973 9.006908 5.776708 10.575953 10.246438 9.986204 4.505277 2.164037 1.097468 5.278655 9.228528 8.722135 10.882947 10.453458 2.585772 2.592181 12.162078 12.011217 0.000000 6.431435 6.249928 2.584061 6.318036 7.220608 4.816888 6.052638 10.326763 4.686700 7.271493 8.102486 7.498838 4.853520 9.203885 9.027172 8.479690 3.870994 2.172478 1.099189 4.000305 8.208294 7.117110 9.771354 8.868909 3.115904 2.550492 10.884023 10.574467 1.775109 0.000000 6.352376 6.231228 2.577140 6.308869 6.822588 4.794156 6.027342 10.994187 4.678679 7.500464 8.270042 7.995903 4.827175 9.766307 9.370637 9.123767 3.856094 2.171622 1.099738 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 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 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 0.74090 1.22758 0.97490 1.00626 1.15726 0.36814 1.79816 1.80011 1.80103 0.20892 0.20785 0.20713 0.72758 0.74945 0.76781 0.48208 0.32613 0.28928 0.74120 1.22712 0.97999 1.00601 1.14220 0.79341 1.78884 1.80680 1.79625 0.21268 0.20936 0.21060 0.57559 0.81034 0.68192 0.29914 0.76113 0.40005 1.13231 0.85936 0.94675 0.88618 1.05583 1.25132 1.14028 0.22405 0.41384 0.34289 1.13251 0.85907 0.95535 1.01996 1.23491 1.22367 0.95841 0.46564 0.45634 0.27157 1.13253 0.85902 0.96042 1.01827 1.22610 0.97342 1.21337 0.42867 0.26125 0.42989 1.15919 0.83105 0.80664 0.82785 0.99468 1.15277 0.95889 0.31034 0.46164 0.20532 1.15992 0.83012 0.88319 0.91775 1.04442 0.95995 0.86935 0.35759 0.35713 0.10035 1.15903 0.83137 0.81610 0.75295 1.08350 1.06816 1.01074 0.36415 0.33705 0.24842 1.15993 0.83014 0.88643 0.89314 1.00772 0.93217 0.93477 0.30398 0.34806 0.13351 1.17410 0.81398 0.74176 0.52509 0.87317 0.91855 0.92655 0.11322 0.06092 0.03857 1.17441 0.81398 0.76212 0.51349 0.84787 0.87239 0.88425 0.03371 0.20043 -0.00481 1.17439 0.81401 0.75576 0.53346 0.84182 0.83519 0.93741 0.08103 0.04588 0.19417 1.17436 0.81418 0.77451 0.21420 0.87076 0.83962 0.85379 0.12650 0.16157 -0.10462 1.17447 0.81407 0.77561 0.30895 0.80060 0.85078 0.90079 0.02446 -0.02374 -0.13736 1.17427 0.81414 0.74504 0.53421 0.87408 0.86358 0.92034 0.17034 0.12800 0.19969 1.17428 0.81415 0.74525 0.52917 0.88264 0.88719 0.88532 0.20016 0.21009 0.06848 1.17435 0.81415 0.78301 0.20733 0.86585 0.85189 0.83796 0.13157 0.17908 0.01134 1.17445 0.81416 0.75474 0.60770 0.69960 0.93455 0.94392 0.05113 0.17157 0.07052 1.17419 0.81433 0.72660 0.67966 0.92748 0.93665 0.87084 0.20664 0.22122 0.12813 0.46998 0.14814 0.50480 0.21104 0.50847 0.21532 0.51748 0.24189 0.51762 0.24416 0.51292 0.25174 0.51336 0.25333 0.50054 0.18703 0.50095 0.18866 0.51000 0.27222 0.50995 0.25617 0.50942 0.25356 -1.9276 6.2689 -2.6933 7.0900 -84.6984 -126.3321 -129.2226 -10.2710 20.4540 6.4573 28.7193 -12.9144 -15.8049 -10.2710 20.4540 6.4573 -44.7261 -12.2098 -35.3115 -25.6690 87.2473 -20.2236 -36.2319 -3.0011 -3.5737 13.8009 -5231.5553 -1030.3335 -1904.6981 -421.5143 357.8593 -234.5119 113.7425 86.0925 129.1886 -960.2019 -1212.6343 -474.7232 -9.8111 17.9067 -107.7287 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 0 288.26199999999983 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022421 0.000000 4.582409 3.880174 0.000000 1.626463 6.410983 5.045011 0.000000 1.620680 4.873813 5.074926 2.836474 0.000000 1.893519 3.905149 2.820058 2.707839 2.872763 0.000000 3.275454 1.814303 3.631526 4.723486 3.352992 2.410319 0.000000 6.037625 7.929442 9.287997 6.739276 6.762607 6.785811 6.573771 0.000000 5.235884 1.807721 2.402596 6.296506 5.306324 3.668309 2.671026 9.008373 0.000000 1.854051 5.354434 5.743768 2.845189 2.849929 2.955444 3.565567 4.184161 5.980928 0.000000 2.819841 4.932230 6.277412 4.125547 3.187336 3.692439 3.319057 3.727609 5.960760 1.407230 0.000000 2.800253 6.502403 6.476167 3.077229 4.059094 3.756730 4.743918 3.726541 6.989097 1.407108 2.476211 0.000000 2.879495 2.542998 2.443039 4.012673 3.296782 1.384688 1.345116 7.147516 2.403851 3.668367 3.926124 4.676763 0.000000 4.649542 6.902555 8.043559 5.399161 5.420341 5.457203 5.404909 1.388174 7.887186 2.795990 2.462605 2.460033 5.892088 0.000000 4.120936 5.815453 7.433292 5.241528 4.554816 4.910624 4.386769 2.445084 6.982913 2.410227 1.403589 2.839873 5.100996 1.429885 0.000000 4.109667 7.191540 7.602332 4.468784 5.201619 4.960587 5.540976 2.445625 7.876628 2.413254 2.844636 1.404092 5.698094 1.429680 2.466530 0.000000 4.191218 2.523697 1.374242 5.077974 4.499068 2.486037 2.390414 8.489313 1.334228 5.122611 5.381689 6.041882 1.479489 7.278428 6.505758 7.060673 0.000000 6.060227 4.587701 1.497315 6.459049 6.438192 4.316812 4.829225 10.669963 2.813093 7.229905 7.703966 7.949951 3.802471 9.461674 8.831248 9.046737 2.439342 0.000000 6.640807 6.040768 2.423796 6.673544 7.158832 5.001773 6.045925 11.483196 4.304072 7.933713 8.617896 8.483947 4.860741 10.251764 9.764965 9.648341 3.702920 1.523096 0.000000 2.439993 4.582481 2.430816 2.652106 3.439861 1.030566 3.304905 7.588620 3.953123 3.731756 4.637018 4.319338 2.070649 6.261959 5.839783 5.593365 2.635826 3.876983 4.286799 0.000000 2.941903 4.237541 6.022781 4.467817 2.798777 3.672605 2.760352 4.624640 5.420589 2.176459 1.093481 3.458575 3.598528 3.462403 2.183410 3.937772 4.995244 7.387316 8.415143 4.663578 0.000000 2.904543 7.045773 6.395151 2.580290 4.341192 3.795146 5.281352 4.626269 7.277493 2.174823 3.458005 1.094619 4.939372 3.461698 3.934032 2.184929 6.193321 7.846018 8.186622 4.102864 4.346584 0.000000 4.984453 5.905680 8.044467 6.225498 5.171602 5.683118 4.723293 2.686926 7.283504 3.407197 2.164908 3.935643 5.651970 2.191093 1.095781 3.460226 6.992392 9.381850 10.425771 6.662490 2.514250 5.029802 0.000000 4.967244 8.162658 8.322916 5.045194 6.156200 5.761548 6.529645 2.688960 8.754035 3.410650 3.940505 2.167294 6.587888 2.191641 3.460753 1.095881 7.891713 9.742455 10.235277 6.278961 5.033647 2.518424 4.368147 0.000000 6.370105 4.472651 2.116242 6.893524 6.471800 4.762523 4.950421 11.160603 2.734560 7.630171 7.988328 8.494632 4.079457 9.932652 9.168563 9.612129 2.686367 1.105487 2.202695 4.419957 7.529916 8.459098 9.642993 10.383061 0.000000 6.603449 4.491071 2.116148 7.103014 7.063707 4.761169 4.967525 10.668370 2.735852 7.546939 7.922393 8.224505 4.096012 9.542130 8.934618 9.203379 2.695474 1.105485 2.202420 4.455238 7.629663 8.189067 9.425486 9.877455 1.793539 0.000000 6.619473 8.001258 9.758011 7.479360 7.169869 7.330557 6.795317 1.016109 9.236871 4.785435 4.053539 4.554376 7.530551 2.099712 2.657785 3.371671 8.850348 11.107172 12.019293 8.199932 4.783400 5.521033 2.465455 3.702517 11.536496 11.062725 0.000000 6.616127 8.757180 9.851097 7.117732 7.475934 7.355831 7.368344 1.016087 9.732897 4.787988 4.557244 4.055650 7.828671 2.100425 3.371765 2.659990 9.147361 11.230511 11.954074 8.079215 5.521111 4.788844 3.700590 2.469515 11.790346 11.218686 1.742853 0.000000 7.725745 6.730565 3.394975 7.768319 8.179558 6.074596 6.949106 12.507682 4.935573 9.012740 9.653654 9.572312 5.832706 11.295441 10.788657 10.717058 4.564724 2.159998 1.105051 5.386545 9.412450 9.279841 11.413694 11.297426 2.551756 2.550621 13.021852 12.981507 0.000000 6.593568 6.387378 2.679182 6.483155 7.348204 4.930431 6.212608 11.135028 4.730808 7.752654 8.533894 8.131894 4.977246 9.944378 9.602781 9.249699 3.984974 2.177612 1.103213 4.158237 8.468401 7.758901 10.324280 9.740727 3.116304 2.549189 11.726628 11.525807 1.790020 0.000000 6.362405 6.375484 2.680703 6.255601 6.783915 4.933891 6.200565 11.609090 4.730823 7.835847 8.597157 8.407002 4.965411 10.321433 9.822650 9.658295 3.980140 2.177745 1.103176 4.122743 8.380704 8.045433 10.524970 10.254784 2.548852 3.116215 12.176151 12.084487 1.789801 1.791748 0.000000 0.5051404 0.1623448 0.1418353 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8891 LenP2D= 27372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.96486807143 -1626.93136744410 0.033500627331 -1627.40234950394 -0.470982059839 -1627.46220482558 -0.059855321641 -1627.56479602389 -0.102591198315 -1627.58350747318 -0.018711449284 -1627.58759319239 -0.004085719213 -1627.58796246800 -0.000369275606 -1627.58805270431 -0.000090236309 -1627.58805663797 -0.000003933664 -1627.58812129817 -0.000064660198 -1627.58812121386 0.000000084309 -1627.58812151648 -0.000000302616 -1627.58812175362 -0.000000237148 -1627.58812181679 -0.000000063167 -1627.58812182486 -0.000000008068 -1627.58812182515 -0.000000000288 -1627.58812182526 -0.000000000111 -1627.58812182520 0.000000000060 -1627.58812182523 -0.000000000029 -1627.58812183 20 1.623602667315e+03 -7.307612500698e+03 2.319657588753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58375037e-01 2.46637055e+00 -1.05962531e+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 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020123244 0.092887815 -0.057328165 -0.004387329 -0.004201283 -0.037425366 0.003207520 0.001795393 0.006481342 -0.014162824 0.038088710 0.175142871 0.016447142 -0.183120240 -0.060126938 0.040431289 0.024064796 -0.018647487 -0.024619680 -0.012259407 0.008015320 0.006382419 -0.000995801 0.001624359 0.025287375 0.011234480 -0.000889584 -0.051203104 0.031674841 -0.038632351 0.010381336 -0.016048461 -0.006051837 0.009399434 0.003278716 0.018052065 0.025278701 0.012395969 0.002252842 -0.011201994 0.005480342 -0.004605032 -0.001970483 0.003138451 0.003340026 -0.001863423 -0.002048888 -0.006952203 -0.037547733 -0.015995852 0.013699038 -0.002665724 -0.000793355 0.006521474 0.008807967 0.003724821 0.006332705 -0.009341830 -0.004557117 0.000016346 -0.001156107 0.003263156 0.002902326 0.000295948 -0.001465231 -0.001022183 -0.001976116 -0.001530824 -0.005392434 -0.003616921 0.004721316 0.002495205 0.001893380 0.001667649 -0.001409301 0.002730549 0.000310760 -0.001488219 -0.002123668 -0.004848346 -0.010722337 -0.005532171 0.008738433 0.006600681 0.004751696 0.002039658 -0.000747491 -0.002505705 0.003067463 -0.001104568 0.000456812 -0.003707965 -0.000931104 0.183120240 0.032356408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1627.66532533129 -1627.66536989347 -0.000044562187 -1627.66534182109 0.000028072378 -1627.66537189615 -0.000030075054 -1627.66537308171 -0.000001185560 -1627.66537322681 -0.000000145105 -1627.66537325355 -0.000000026742 -1627.66537325610 -0.000000002547 -1627.66537325625 -0.000000000147 -1627.66537325627 -0.000000000025 -1627.66537325631 -0.000000000032 -1627.66537326 11 1.621728812718e+03 -7.176744959638e+03 2.255779703054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V -88.307982 -88.149879 -18.822942 -18.769814 -18.767406 -14.044041 -14.038151 -14.033640 -14.033268 -10.014160 -9.999323 -9.979082 -9.968485 -9.952183 -9.934553 -9.931556 -9.925025 -9.923442 -9.903358 -7.898393 -7.748251 -5.918103 -5.916929 -5.915511 -5.772746 -5.766897 -5.756983 -1.006962 -0.981142 -0.916371 -0.885284 -0.867520 -0.855882 -0.799076 -0.794252 -0.720548 -0.707614 -0.701867 -0.672237 -0.637545 -0.605511 -0.583902 -0.568407 -0.545025 -0.533133 -0.503228 -0.501184 -0.497715 -0.476757 -0.447771 -0.446201 -0.443542 -0.420956 -0.413668 -0.401882 -0.398994 -0.390330 -0.381000 -0.370357 -0.365860 -0.360515 -0.351395 -0.343984 -0.328057 -0.316763 -0.312270 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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|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|V -88.30798 -88.14988 -18.82294 -18.76981 -18.76741 -14.04404 -14.03815 -14.03364 -14.03327 -10.01416 -9.99932 -9.97908 -9.96849 -9.95218 -9.93455 -9.93156 -9.92503 -9.92344 -9.90336 -7.89839 -7.74825 -5.91810 -5.91693 -5.91551 -5.77275 -5.76690 -5.75698 -1.00696 -0.98114 -0.91637 -0.88528 -0.86752 -0.85588 -0.79908 -0.79425 -0.72055 -0.70761 -0.70187 -0.67224 -0.63755 -0.60551 -0.58390 -0.56841 -0.54503 -0.53313 -0.50323 -0.50118 -0.49771 -0.47676 -0.44777 -0.44620 -0.44354 -0.42096 -0.41367 -0.40188 -0.39899 -0.39033 -0.38100 -0.37036 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 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 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 0.74105 1.22735 0.97816 1.00467 1.14794 0.58421 1.79685 1.79608 1.79719 0.20997 0.20882 0.20814 0.68933 0.69198 0.71155 0.52102 0.37474 0.34071 0.74123 1.22707 0.98069 1.00568 1.14583 0.81194 1.78553 1.80843 1.79596 0.21329 0.20933 0.21091 0.52915 0.82713 0.67241 0.25457 0.83130 0.46746 1.13234 0.85935 0.94687 0.89713 1.03551 1.26741 1.12573 0.22677 0.43795 0.34400 1.13286 0.85888 0.98029 1.01320 1.22912 1.20484 0.82950 0.50543 0.49220 0.29304 1.13288 0.85886 0.98349 1.01690 1.22038 0.85735 1.17785 0.47988 0.29591 0.46731 1.15944 0.83082 0.83089 0.84654 0.99274 1.06822 0.95493 0.30861 0.44510 0.16899 1.16014 0.82991 0.89994 0.94624 1.00196 0.93476 0.85441 0.32475 0.34144 0.12713 1.15903 0.83141 0.81195 0.75862 1.03198 1.11328 1.01101 0.29732 0.40801 0.26432 1.16012 0.82997 0.89979 0.91613 1.00805 0.90099 0.89530 0.31901 0.34242 0.13893 1.17437 0.81398 0.74562 0.56780 0.80293 0.89238 0.90332 0.05679 0.11830 0.01624 1.17441 0.81403 0.76083 0.52839 0.88437 0.83761 0.88582 0.04420 0.20234 0.01042 1.17440 0.81406 0.75661 0.54015 0.86062 0.81049 0.93956 0.03560 0.10204 0.19380 1.17436 0.81416 0.77754 0.22497 0.87608 0.84284 0.85171 0.11494 0.17594 -0.09187 1.17447 0.81412 0.77378 0.30591 0.81751 0.82778 0.90240 -0.00202 0.02089 -0.15284 1.17431 0.81416 0.74559 0.54433 0.87650 0.84639 0.91240 0.13815 0.16802 0.18738 1.17431 0.81417 0.74543 0.53890 0.88904 0.86287 0.88256 0.18782 0.22558 0.06885 1.17440 0.81413 0.78773 0.20266 0.87565 0.84248 0.82191 0.10861 0.18075 0.00485 1.17446 0.81419 0.75275 0.61033 0.65867 0.96554 0.94505 0.03966 0.17691 0.07984 1.17421 0.81436 0.72562 0.68714 0.92067 0.93180 0.87166 0.19852 0.21895 0.13247 0.47667 0.16429 0.50492 0.20454 0.50702 0.20905 0.51337 0.25401 0.51338 0.25503 0.51230 0.25244 0.51252 0.25423 0.49371 0.18974 0.49389 0.19086 0.50643 0.27652 0.50831 0.25934 0.50813 0.25697 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 S S O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.970253 0.482087 -0.273057 -0.539352 -0.490812 -0.606280 -0.420687 -0.686916 -0.410693 -0.091743 -0.142415 -0.227329 0.239329 0.517998 -0.407237 -0.389525 0.186831 -0.217386 -0.675400 0.359042 0.290542 0.283929 0.232617 0.231597 0.235257 0.233248 0.316552 0.315247 0.217045 0.232353 0.234903 0.00000 -1.11488898e+00 2.02091451e+00 -8.95904139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8338 5.1367 -2.2772 6.2929 -71.9915 -129.4516 -129.2192 -8.1215 20.0441 6.6914 38.2293 -19.2309 -18.9984 -8.1215 20.0441 6.6914 -142.7959 -45.7279 -18.8987 -22.3373 90.3273 -10.4335 -43.6906 -15.7151 8.9676 6.4680 -5538.4363 -875.8546 -1945.5595 -445.3381 519.6980 -125.1497 25.8030 75.3560 42.0175 -1175.1384 -1388.9382 -457.4062 -3.7556 -9.1462 -65.6612 0 -1627.6653733 3.947E-9 6.803E-5 28.4225588,-14.2976809,-14.1248779,-6.0381396,14.9023215,4.9748697 C01 [X(C10H12N4O3S2)] -1.114889 2.0209145 -0.8959041 @ 0.000158674 -0.000024981 0.000017767 -0.000055586 -0.000018325 0.000069280 -0.000091800 -0.000033659 0.000013992 -0.000006757 0.000002036 0.000005302 -0.000030441 -0.000024030 0.000004095 0.000050605 0.000109056 -0.000020614 0.000107118 -0.000011903 0.000024947 0.000017719 0.000050413 -0.000027935 -0.000158147 0.000049462 0.000248219 -0.000154405 0.000066529 -0.000117171 0.000056284 -0.000048154 0.000010806 0.000094746 -0.000017239 0.000074727 -0.000165146 0.000000235 -0.000022777 0.000042270 -0.000033655 0.000045497 -0.000030871 -0.000006348 -0.000043996 -0.000050090 0.000031931 -0.000003218 0.000228939 -0.000016192 -0.000298287 0.000009915 -0.000015601 -0.000010385 0.000071538 0.000009267 -0.000053040 -0.000015775 -0.000080025 0.000021875 0.000007188 0.000008161 0.000003736 0.000001613 -0.000000446 -0.000001976 -0.000007924 0.000010108 0.000003124 -0.000002669 -0.000001161 -0.000006314 0.000004127 0.000020382 0.000005566 0.000005163 -0.000010076 0.000013231 -0.000022945 -0.000011312 -0.000018001 -0.000032300 0.000006530 0.000015171 -0.000000926 0.000001547 0.000032469 -0.000018634 0.000012872 0.000003571 -0.000011483 -0.000025422 0.000010337 288.26199999999983 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216260 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.26199999999983 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32690.inp" -scrdir="/scratch/" chk=000216260-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 000216260 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000075 0.069186 0.025748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.643820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.5711651342 230 528 230 78 78 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 31 31 31 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 0 288.26199999999983 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022421 0.000000 4.582409 3.880174 0.000000 1.626463 6.410983 5.045011 0.000000 1.620679 4.873812 5.074925 2.836473 0.000000 1.893519 3.905148 2.820058 2.707840 2.872762 0.000000 3.275454 1.814302 3.631525 4.723485 3.352992 2.410318 0.000000 6.037625 7.929441 9.287996 6.739275 6.762606 6.785811 6.573771 0.000000 5.235884 1.807721 2.402596 6.296506 5.306324 3.668309 2.671026 9.008373 0.000000 1.854050 5.354434 5.743768 2.845188 2.849929 2.955444 3.565567 4.184161 5.980928 0.000000 2.819840 4.932229 6.277411 4.125546 3.187336 3.692438 3.319057 3.727609 5.960759 1.407230 0.000000 2.800253 6.502403 6.476167 3.077228 4.059093 3.756730 4.743917 3.726540 6.989097 1.407107 2.476210 0.000000 2.879496 2.542998 2.443038 4.012673 3.296781 1.384688 1.345115 7.147516 2.403850 3.668367 3.926124 4.676763 0.000000 4.649542 6.902554 8.043558 5.399160 5.420341 5.457203 5.404909 1.388174 7.887185 2.795990 2.462605 2.460032 5.892088 0.000000 4.120936 5.815453 7.433291 5.241527 4.554816 4.910624 4.386769 2.445084 6.982913 2.410228 1.403589 2.839873 5.100996 1.429885 0.000000 4.109667 7.191540 7.602331 4.468784 5.201618 4.960587 5.540976 2.445626 7.876627 2.413253 2.844636 1.404091 5.698094 1.429680 2.466530 0.000000 4.191218 2.523697 1.374241 5.077974 4.499067 2.486037 2.390413 8.489313 1.334228 5.122611 5.381689 6.041882 1.479489 7.278428 6.505758 7.060673 0.000000 6.060228 4.587701 1.497316 6.459049 6.438191 4.316812 4.829225 10.669963 2.813093 7.229905 7.703966 7.949951 3.802471 9.461674 8.831248 9.046737 2.439343 0.000000 6.640807 6.040768 2.423796 6.673544 7.158831 5.001772 6.045924 11.483196 4.304072 7.933712 8.617895 8.483946 4.860740 10.251763 9.764964 9.648340 3.702920 1.523096 0.000000 2.439993 4.582481 2.430815 2.652107 3.439860 1.030566 3.304904 7.588620 3.953122 3.731756 4.637018 4.319338 2.070649 6.261959 5.839782 5.593365 2.635825 3.876983 4.286799 0.000000 2.941903 4.237541 6.022780 4.467817 2.798777 3.672605 2.760352 4.624640 5.420589 2.176459 1.093481 3.458574 3.598528 3.462402 2.183410 3.937772 4.995245 7.387317 8.415143 4.663578 0.000000 2.904543 7.045772 6.395150 2.580290 4.341192 3.795147 5.281352 4.626269 7.277493 2.174823 3.458005 1.094620 4.939373 3.461698 3.934032 2.184928 6.193321 7.846018 8.186621 4.102864 4.346584 0.000000 4.984452 5.905680 8.044467 6.225497 5.171602 5.683118 4.723294 2.686926 7.283505 3.407197 2.164909 3.935642 5.651970 2.191093 1.095781 3.460226 6.992392 9.381851 10.425771 6.662490 2.514250 5.029802 0.000000 4.967244 8.162658 8.322916 5.045194 6.156200 5.761549 6.529645 2.688960 8.754035 3.410650 3.940505 2.167295 6.587888 2.191641 3.460753 1.095882 7.891714 9.742455 10.235277 6.278962 5.033647 2.518424 4.368146 0.000000 6.370105 4.472650 2.116242 6.893524 6.471799 4.762523 4.950420 11.160602 2.734559 7.630170 7.988327 8.494631 4.079457 9.932652 9.168563 9.612129 2.686367 1.105487 2.202695 4.419956 7.529915 8.459098 9.642993 10.383061 0.000000 6.603450 4.491072 2.116149 7.103015 7.063707 4.761169 4.967524 10.668370 2.735852 7.546939 7.922393 8.224505 4.096012 9.542130 8.934618 9.203379 2.695474 1.105485 2.202420 4.455238 7.629664 8.189067 9.425486 9.877455 1.793539 0.000000 6.619473 8.001258 9.758010 7.479360 7.169869 7.330557 6.795317 1.016109 9.236871 4.785435 4.053539 4.554376 7.530551 2.099713 2.657785 3.371671 8.850348 11.107172 12.019292 8.199932 4.783400 5.521034 2.465455 3.702517 11.536496 11.062725 0.000000 6.616127 8.757180 9.851097 7.117732 7.475934 7.355832 7.368344 1.016087 9.732897 4.787988 4.557244 4.055650 7.828672 2.100425 3.371765 2.659991 9.147361 11.230512 11.954074 8.079215 5.521111 4.788844 3.700590 2.469514 11.790346 11.218686 1.742853 0.000000 7.725746 6.730565 3.394976 7.768320 8.179558 6.074596 6.949106 12.507682 4.935573 9.012741 9.653654 9.572312 5.832707 11.295441 10.788657 10.717059 4.564725 2.159999 1.105051 5.386546 9.412451 9.279841 11.413695 11.297426 2.551757 2.550621 13.021852 12.981508 0.000000 6.593568 6.387378 2.679183 6.483155 7.348204 4.930431 6.212608 11.135029 4.730809 7.752654 8.533894 8.131894 4.977246 9.944378 9.602781 9.249699 3.984974 2.177613 1.103213 4.158237 8.468401 7.758901 10.324280 9.740727 3.116304 2.549189 11.726628 11.525807 1.790020 0.000000 6.362405 6.375484 2.680703 6.255601 6.783915 4.933891 6.200564 11.609090 4.730823 7.835847 8.597156 8.407002 4.965411 10.321432 9.822649 9.658295 3.980140 2.177746 1.103177 4.122743 8.380704 8.045433 10.524970 10.254785 2.548852 3.116215 12.176150 12.084487 1.789802 1.791749 0.000000 C10H12N4O3S2 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 0 288.26199999999983 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,13,17,8,7,9,6,4,5,3,2,1/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:31SSOO1O1NN2NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s2;s1;s10;s10;s6s7;s8;s11s14;s12s14;s3s9s13;s3;s18;s6;s11;s12;s15;s16;s18;s18;s8;s8;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5051405 0.1623448 0.1418353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8891 LenP2D= 27372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1626.99398594219 -1626.07769805451 0.916287887679 -1626.24831592369 -0.170617869179 -1626.98265470852 -0.734338784831 -1627.50106942132 -0.518414712804 -1627.53403088902 -0.032961467694 -1627.64520218505 -0.111171296036 -1627.65807457538 -0.012872390330 -1627.66361485726 -0.005540281878 -1627.66499919834 -0.001384341077 -1627.66519955064 -0.000200352305 -1627.66521948541 -0.000019934765 -1627.66522644431 -0.000006958903 -1627.66539675006 -0.000170305748 -1627.66539494723 0.000001802830 -1627.66539711105 -0.000002163819 -1627.66539702255 0.000000088492 -1627.66539734475 -0.000000322199 -1627.66539735842 -0.000000013662 -1627.66539735934 -0.000000000925 -1627.66539735938 -0.000000000041 -1627.66539735937 0.000000000015 -1627.66539735938 -0.000000000016 -1627.66539736 23 1.621728658178e+03 -7.176744911482e+03 2.255779690810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035416. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 6.78D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 3.18D+02 3.47D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 2.20D+00 1.83D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 3.51D-03 1.38D-02. 78 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 2.72D-06 1.87D-04. 20 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 2.90D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 4.30D-14 2.48D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.04D-09 XBig12= 1.17D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.601 13.335 208.119 -20.130 13.795 131.465 436.064 35.066 526.935 -45.740 67.340 290.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2058.699S 2017-11-22T19:14:02.000+01:00 -88.30799 -88.14988 -18.82294 -18.76982 -18.76741 -14.04404 -14.03815 -14.03364 -14.03327 -10.01416 -9.99933 -9.97908 -9.96849 -9.95218 -9.93455 -9.93155 -9.92503 -9.92344 -9.90336 -7.89840 -7.74825 -5.91811 -5.91693 -5.91551 -5.77275 -5.76690 -5.75699 -1.00696 -0.98114 -0.91637 -0.88529 -0.86752 -0.85588 -0.79908 -0.79426 -0.72055 -0.70761 -0.70186 -0.67224 -0.63754 -0.60551 -0.58390 -0.56841 -0.54503 -0.53313 -0.50323 -0.50119 -0.49771 -0.47676 -0.44777 -0.44620 -0.44354 -0.42095 -0.41366 -0.40188 -0.39899 -0.39033 -0.38100 -0.37036 -0.36586 -0.36052 -0.35140 -0.34399 -0.32806 -0.31676 -0.31227 -0.30521 -0.29549 -0.28689 -0.26042 -0.25408 -0.25148 -0.24695 -0.24318 -0.23897 -0.23777 -0.20366 -0.19833 -0.10421 -0.07463 -0.06780 -0.05938 -0.05579 -0.02413 -0.01721 0.00591 0.01626 0.03396 0.04266 0.04367 0.08299 0.08569 0.08804 0.09774 0.09922 0.10472 0.14165 0.14392 0.15242 0.15563 0.16019 0.16500 0.17224 0.18161 0.19401 0.20023 0.20490 0.21752 0.22568 0.24268 0.24828 0.25968 0.26377 0.26563 0.27682 0.28636 0.28974 0.30103 0.30968 0.31766 0.32377 0.33062 0.33269 0.33885 0.35524 0.37069 0.37528 0.37991 0.38338 0.38966 0.39192 0.39678 0.40443 0.41683 0.41961 0.42899 0.43307 0.44018 0.44833 0.45831 0.46313 0.47300 0.47924 0.48354 0.49666 0.50525 0.51116 0.53361 0.55752 0.55939 0.56640 0.58002 0.60154 0.60675 0.61074 0.62539 0.63769 0.64735 0.66013 0.67253 0.69768 0.71150 0.72474 0.75337 0.76144 0.77613 0.78318 0.79595 0.80300 0.81022 0.83315 0.84221 0.86220 0.87186 0.88603 0.90176 0.91176 0.92697 0.95914 0.96904 0.98386 1.01405 1.02437 1.02951 1.04431 1.05824 1.06666 1.07536 1.10883 1.12419 1.16867 1.19042 1.20170 1.25479 1.28565 1.32463 1.34141 1.38131 1.42734 1.43739 1.45990 1.58564 1.73167 5.04765 5.05815 5.08626 5.09763 5.12539 5.14784 7.23772 7.38483 22.25633 22.30866 22.48468 22.51681 22.55388 22.60651 22.61117 22.61564 22.68737 22.75655 31.44833 31.46818 31.46969 31.52452 41.42977 41.45128 41.51396 191.45396 191.62740 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 S S O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.970140 0.482107 -0.273062 -0.539342 -0.490786 -0.606234 -0.420683 -0.686922 -0.410679 -0.091705 -0.142384 -0.227329 0.239291 0.518020 -0.407319 -0.389512 0.186808 -0.217385 -0.675383 0.359037 0.290544 0.283949 0.232629 0.231603 0.235262 0.233243 0.316554 0.315250 0.217040 0.232351 0.234898 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 S O O O N N N N C C C C C C C C C C 0.970140 0.482107 -0.273062 -0.539342 -0.490786 -0.247197 -0.420683 -0.055119 -0.410679 -0.091705 0.148160 0.056619 0.239291 0.518020 -0.174689 -0.157909 0.186808 0.251120 0.008906 0.00000 1.08818529e+00 8.73540299e-01 -2.04511844e+00 2.64600981e+02 1.33346064e+01 2.08118915e+02 -2.01295546e+01 1.37953021e+01 1.31464548e+02 -4.5170 -3.1673 -0.0029 -0.0028 -0.0022 2.9056 14.6824 20.9411 40.5882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4812 20.3946 40.5755 53.9641 66.2129 68.5530 105.9648 106.6176 136.7682 164.3137 191.0676 202.6951 227.8576 233.7184 252.0565 284.7022 310.3878 313.5617 330.3657 382.6790 404.0261 406.9255 411.3309 413.5957 434.2078 453.0168 460.2077 489.4960 519.8404 553.8314 564.2134 600.6038 622.5204 660.0420 686.5545 719.0189 720.5120 754.2406 802.4860 803.2400 810.1175 816.9561 825.6054 834.0219 906.1414 944.8965 955.8357 966.2381 980.7025 1022.5211 1024.0310 1051.1055 1114.4614 1134.7538 1137.1128 1161.6444 1187.6162 1250.6873 1252.4476 1304.5282 1325.2509 1352.3321 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