Gaussian 09 GINC-KIMIK2073 CBGUSER 000231926 EM64L-G09RevD.01 20-Dec-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 198.11459999999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2965.inp" -scrdir="/scratch/" chk=000231926.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 13 14 15 7 8 13 11 14 29 12 15 30 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 31 32 1.2219 1.2259 1.2238 1.4867 1.4827 1.3954 1.4846 1.3905 1.0141 1.4819 1.3955 1.014 1.535 1.1125 1.1181 1.5359 1.1194 1.111 1.5353 1.1164 1.1074 1.5367 1.1134 1.1067 1.1171 1.1111 1.1184 1.1105 1.1002 1.1063 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 11 11 14 12 12 15 4 4 4 9 9 16 4 4 4 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 4 2 2 5 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 13 13 14 29 29 15 30 30 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 4 28 28 5 31 31 6 32 32 117.518 120.5808 121.7799 122.2974 116.421 120.5882 121.4213 116.5315 120.3172 111.1909 108.8329 108.3503 110.848 110.4284 107.0619 111.5764 108.2831 109.7465 109.8169 110.587 106.6833 112.7683 110.2725 110.0221 108.4936 109.5142 105.5026 112.6271 109.9589 110.5067 108.6811 109.4724 105.3208 112.7569 108.4339 108.6409 108.6564 110.89 107.2889 112.8985 108.2313 108.687 108.4987 111.113 107.2168 120.8421 123.6486 115.5071 122.0653 122.9145 115.0197 121.6212 123.596 114.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 14 14 14 29 29 29 11 11 29 29 15 15 15 30 30 30 12 12 30 30 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 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 12 12 12 12 12 12 12 12 12 9 16 17 9 16 17 10 18 19 10 18 19 1 28 1 28 9 24 25 9 24 25 2 31 2 31 10 26 27 10 26 27 3 32 3 32 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 64.0933 -58.2859 -174.373 -119.8404 117.7804 1.6932 75.5581 -45.4125 -161.5058 -100.458 138.5715 22.4781 1.8864 -178.6411 177.7822 -2.7453 58.8823 -61.4807 -177.7791 -111.6186 128.0184 11.7201 3.4291 -176.807 173.5432 -6.6928 68.4184 -51.6979 -167.8263 -96.6351 143.2485 27.1202 5.0494 -176.0209 169.5451 -11.5253 -164.4091 -42.9596 73.0079 -43.203 78.2466 -165.7859 75.2783 -163.2722 -47.3047 -177.4831 -56.1136 59.7324 -57.411 63.9585 179.8045 60.0616 -178.5689 -62.7229 62.1898 -177.5749 -59.8903 -60.2633 59.9719 177.6566 -174.9432 -54.708 62.9766 61.1387 -178.8985 -61.2683 -60.9552 59.0076 176.6377 -175.499 -55.5362 62.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7231 LenP2D= 24111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.16D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00250 0.00318 0.00355 0.00398 0.00616 0.00729 0.00882 0.01039 0.01094 0.01613 0.01740 0.01815 0.02363 0.03504 0.03746 0.04041 0.04184 0.04632 0.04739 0.04791 0.05308 0.05317 0.05344 0.05437 0.05633 0.07707 0.07851 0.08315 0.08388 0.09166 0.09474 0.09523 0.09617 0.09785 0.12203 0.12567 0.12804 0.12885 0.13262 0.14624 0.15598 0.15995 0.16033 0.16188 0.16549 0.21349 0.21681 0.21867 0.21938 0.22011 0.22109 0.22429 0.22828 0.24201 0.24816 0.25401 0.28790 0.28859 0.29427 0.29495 0.31667 0.31777 0.31797 0.31864 0.32081 0.32232 0.32334 0.32491 0.32556 0.32652 0.32853 0.32967 0.33038 0.33125 0.33291 0.33856 0.34234 0.34561 0.35325 0.36809 0.45008 0.45305 0.45835 0.46839 0.47744 0.74597 0.84215 0.93296 0.97938 RFO step: Lambda=-1.02005570D-06. 1 2 3 0.00264855 0.00000448 0.00000000 0.00000314 0.00000068 0.00000068 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.38949 2.39685 2.39551 2.79576 2.79114 2.61604 2.79668 2.60275 1.93070 2.79505 2.60623 1.93037 2.92029 2.08997 2.08789 2.92240 2.09246 2.09301 2.92684 2.08720 2.09008 2.92742 2.08612 2.09156 2.08879 2.08885 2.08866 2.08969 2.10732 2.10073 2.09937 2.07452 2.09132 2.11716 2.14290 2.08128 2.05860 2.13820 2.08532 2.05955 1.96864 1.89812 1.86171 1.91342 1.92616 1.89377 1.98167 1.89870 1.88626 1.90116 1.92266 1.87004 1.96669 1.93219 1.91116 1.87858 1.89587 1.87674 1.96986 1.92531 1.91939 1.87671 1.90033 1.86901 1.97822 1.89254 1.87813 1.89513 1.93237 1.88502 1.97586 1.89187 1.87947 1.89295 1.93713 1.88408 2.18675 2.13944 1.95699 2.16873 2.14555 1.96879 2.16528 2.14790 1.96989 1.30461 -0.82190 -2.86118 -1.81635 2.34033 0.30104 1.26867 -0.85127 -2.87608 -1.89387 2.26938 0.24456 -0.01071 3.12678 -3.13115 0.00634 1.19659 -0.90906 -2.94394 -1.91393 2.26361 0.22873 0.00491 -3.12060 3.11581 -0.00970 1.20971 -0.89121 -2.92535 -1.91517 2.26710 0.23296 -0.00120 -3.12679 3.12392 -0.00168 -2.97111 -0.86629 1.20000 -0.85326 1.25156 -2.96534 1.23169 -2.94667 -0.88039 -2.89545 -0.79572 1.26195 -0.77688 1.32285 -2.90266 1.26954 -2.91392 -0.85624 1.03942 -3.13959 -1.07295 -1.09586 1.00832 3.07496 -3.12298 -1.01880 1.04784 1.06197 -3.12090 -1.05395 -1.06538 1.03493 3.10188 -3.08471 -0.98441 1.08254 0.00012 -0.00007 -0.00004 0.00004 -0.00009 -0.00006 0.00002 0.00007 -0.00005 -0.00004 0.00004 -0.00002 0.00005 0.00003 -0.00006 -0.00001 -0.00003 -0.00007 0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00009 0.00003 0.00002 -0.00015 0.00007 0.00008 0.00001 -0.00001 0.00000 0.00010 -0.00001 -0.00009 -0.00004 0.00005 -0.00001 -0.00006 0.00006 0.00002 0.00003 0.00001 -0.00002 -0.00009 0.00006 0.00001 0.00014 -0.00014 0.00000 0.00004 -0.00008 0.00003 -0.00001 -0.00008 0.00008 0.00007 -0.00005 0.00000 0.00009 -0.00001 -0.00004 -0.00005 -0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00002 -0.00002 -0.00006 0.00003 0.00002 -0.00004 0.00005 0.00004 -0.00016 0.00014 -0.00017 0.00012 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00006 0.00006 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00002 0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00008 -0.00004 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00009 0.00001 -0.00007 -0.00001 0.00016 0.00004 -0.00003 -0.00013 -0.00001 -0.00004 0.00000 0.00002 -0.00006 -0.00006 -0.00007 -0.00007 0.00004 -0.00005 0.00000 0.00009 0.00006 0.00005 0.00006 -0.00006 -0.00004 -0.00003 0.00012 0.00014 0.00006 -0.00021 0.00021 0.00003 0.00023 -0.00012 -0.00006 -0.00016 0.00014 0.00000 -0.00038 -0.00001 0.00000 -0.00026 0.00049 0.00018 0.00016 -0.00019 -0.00002 -0.00018 0.00003 0.00021 0.00042 -0.00048 -0.00001 0.00012 0.00001 -0.00008 -0.00001 -0.00007 -0.00005 0.00020 -0.00005 -0.00002 0.00010 0.00039 -0.00019 -0.00010 -0.00014 -0.00006 0.00008 -0.00019 0.00015 -0.00005 -0.00010 0.00011 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0.00034 0.00032 -0.00011 -0.00018 -0.00001 0.00005 -0.00018 0.00000 -0.00006 0.00021 -0.00019 -0.00009 0.00032 -0.00046 0.00044 -0.00002 0.00032 -0.00032 -0.00007 0.00046 -0.00038 -0.00001 -0.00008 -0.00044 0.00051 0.00028 -0.00024 -0.00003 0.00016 -0.00058 0.00030 -0.00031 0.00018 0.00024 0.00004 0.00046 -0.00013 -0.00016 -0.00027 0.00009 0.00011 0.00001 -0.00012 -0.00018 0.00015 0.00002 0.00010 -0.00003 -0.00007 0.00262 0.00259 0.00242 0.00124 0.00120 0.00103 -0.00060 0.00017 0.00006 0.00080 0.00158 0.00147 0.00051 0.00113 -0.00091 -0.00029 0.00205 0.00274 0.00261 0.00253 0.00321 0.00308 -0.00042 -0.00050 -0.00089 -0.00097 -0.00307 -0.00321 -0.00348 -0.00448 -0.00461 -0.00489 -0.00008 -0.00047 0.00130 0.00092 -0.00288 -0.00231 -0.00256 -0.00282 -0.00224 -0.00250 -0.00260 -0.00203 -0.00228 0.00304 0.00304 0.00304 0.00247 0.00247 0.00247 0.00243 0.00243 0.00243 0.00034 -0.00050 -0.00029 0.00023 -0.00062 -0.00041 0.00019 -0.00065 -0.00044 -0.00360 -0.00311 -0.00326 -0.00319 -0.00270 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-0.00074 -0.00056 -0.00054 -0.00093 -0.00084 0.00018 -0.00064 0.00038 0.00026 0.00094 0.00030 -0.00013 0.00055 -0.00009 0.00045 0.00113 0.00049 0.00061 0.00080 0.00071 -0.00023 -0.00003 -0.00013 -0.00011 0.00008 -0.00001 -0.00248 -0.00283 -0.00284 -0.00236 -0.00270 -0.00271 -0.00237 -0.00271 -0.00272 -0.00344 -0.00318 -0.00328 -0.00307 -0.00281 -0.00291 -0.00312 -0.00287 -0.00297 2.38952 2.39668 2.39538 2.79588 2.79093 2.61606 2.79661 2.60288 1.93063 2.79490 2.60633 1.93035 2.92047 2.09006 2.08774 2.92237 2.09236 2.09290 2.92685 2.08727 2.09010 2.92758 2.08620 2.09162 2.08875 2.08884 2.08864 2.08965 2.10749 2.10086 2.09945 2.07424 2.09153 2.11728 2.14265 2.08130 2.05888 2.13836 2.08535 2.05936 1.96825 1.89817 1.86153 1.91316 1.92658 1.89415 1.98165 1.89842 1.88657 1.90052 1.92312 1.87023 1.96742 1.93139 1.91108 1.87916 1.89550 1.87665 1.96977 1.92480 1.91985 1.87719 1.90004 1.86896 1.97849 1.89235 1.87823 1.89473 1.93241 1.88520 1.97598 1.89214 1.87949 1.89273 1.93677 1.88429 2.18677 2.13961 1.95680 2.16871 2.14570 1.96867 2.16535 2.14810 1.96961 1.30692 -0.81903 -2.85870 -1.81712 2.34012 0.30045 1.27077 -0.84813 -2.87318 -1.88864 2.27564 0.25059 -0.01138 3.12958 -3.13498 0.00599 1.19643 -0.90875 -2.94380 -1.91576 2.26224 0.22720 0.00493 -3.12225 3.11748 -0.00970 1.20935 -0.89155 -2.92608 -1.91573 2.26656 0.23203 -0.00203 -3.12661 3.12328 -0.00130 -2.97085 -0.86534 1.20030 -0.85339 1.25212 -2.96543 1.23214 -2.94554 -0.87990 -2.89484 -0.79492 1.26266 -0.77711 1.32281 -2.90279 1.26943 -2.91384 -0.85626 1.03693 3.14077 -1.07579 -1.09822 1.00561 3.07224 -3.12535 -1.02152 1.04511 1.05853 -3.12409 -1.05723 -1.06845 1.03211 3.09897 -3.08784 -0.98727 1.07958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000051 0.008630 0.002649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783157e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 13 14 15 7 8 13 11 14 29 12 15 30 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 31 32 1.2645 1.2684 1.2676 1.4795 1.477 1.3843 1.4799 1.3773 1.0217 1.4791 1.3792 1.0215 1.5453 1.106 1.1049 1.5465 1.1073 1.1076 1.5488 1.1045 1.106 1.5491 1.1039 1.1068 1.1053 1.1054 1.1053 1.1058 1.1151 1.1117 1.1109 -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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 11 11 14 12 12 15 4 4 4 9 9 16 4 4 4 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 4 2 2 5 3 3 6 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 13 13 14 29 29 15 30 30 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 4 28 28 5 31 31 6 32 32 118.8611 119.8239 121.3041 122.7793 119.2486 117.9491 122.5097 119.4801 118.0035 112.7945 108.7543 106.668 109.6311 110.3606 108.5048 113.5415 108.7877 108.075 108.9283 110.1602 107.1454 112.683 110.7064 109.5016 107.6347 108.6251 107.5295 112.8649 110.3124 109.973 107.5274 108.8808 107.0863 113.3438 108.4343 107.6087 108.5829 110.7164 108.0038 113.2085 108.3962 107.6854 108.4579 110.9894 107.9501 125.2915 122.5809 112.1271 124.259 122.9312 112.8031 124.0615 123.0655 112.8664 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 14 14 14 29 29 29 11 11 29 29 15 15 15 30 30 30 12 12 30 30 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 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 12 12 12 12 12 12 12 12 9 16 17 9 16 17 10 18 19 10 18 19 1 28 1 28 9 24 25 9 24 25 2 31 2 31 10 26 27 10 26 27 3 32 3 32 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 74.7488 -47.0912 -163.9338 -104.0692 134.0908 17.2482 72.6896 -48.7741 -164.7873 -108.5105 130.0257 14.0125 -0.6134 179.1515 -179.4018 0.3631 68.5596 -52.0852 -168.6753 -109.6599 129.6953 13.1052 0.2816 -178.7973 178.5229 -0.556 69.3115 -51.0623 -167.6101 -109.7309 129.8953 13.3474 -0.0686 -179.152 178.9873 -0.0961 -170.2321 -49.6345 68.7548 -48.8883 71.7093 -169.9014 70.5707 -168.8317 -50.4424 -165.8971 -45.5916 72.3046 -44.512 75.7935 -166.3103 72.7391 -166.9554 -49.0591 59.5542 180.1149 -61.4754 -62.7884 57.7724 176.182 -178.9338 -58.3731 60.0366 60.8467 -178.8146 -60.387 -61.0417 59.2971 177.7246 -176.7411 -56.4024 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.560624 0.000000 7.113915 3.199465 0.000000 2.277800 4.524176 5.004869 0.000000 5.810535 2.290418 4.012581 4.293633 0.000000 6.627307 3.524326 2.288196 4.398014 5.009806 0.000000 2.788013 3.914997 4.843922 1.486655 3.062510 4.834568 0.000000 3.631391 4.062003 4.140014 1.482714 4.530560 3.052552 2.538792 0.000000 3.882238 3.045592 4.994496 2.493195 2.514864 4.886845 1.534966 3.093070 0.000000 4.463353 4.289961 3.188397 2.496503 4.671403 2.515882 3.211878 1.535943 4.013203 0.000000 5.068994 2.843575 5.102242 3.849142 1.484614 5.567768 2.556806 4.385527 1.535282 4.980896 0.000000 5.900074 4.500323 2.820281 3.868167 5.464860 1.481888 4.580109 2.556719 5.077165 1.536722 5.948206 0.000000 1.221857 5.900096 6.270929 1.395425 5.533002 5.542304 2.503635 2.514951 3.573919 3.435745 4.934457 4.790476 0.000000 6.469473 1.225854 2.980037 4.577862 1.390490 4.003625 3.696103 4.350646 3.102666 4.322509 2.518642 4.738633 5.942564 0.000000 7.138340 2.799017 1.223792 4.898184 4.260085 1.395487 4.917763 3.809003 4.829259 3.172233 5.118907 2.509889 6.186890 3.073428 0.000000 3.530626 3.709856 4.087747 2.124996 2.639233 4.523956 1.112505 2.790567 2.193004 2.898941 2.704662 4.238857 3.203545 3.213307 4.402750 0.000000 2.310001 4.876539 5.832478 2.122929 3.645728 5.928223 1.118073 3.464378 2.191859 4.117254 2.948772 5.568601 2.552647 4.544497 5.998367 1.793785 0.000000 4.332627 3.150836 3.860857 2.119629 4.024113 2.696345 2.693464 1.119387 2.655665 2.185839 3.862389 2.791991 3.320568 3.674048 3.307265 2.977826 3.742069 0.000000 3.844564 4.924387 4.946865 2.132069 5.592017 3.432084 3.453000 1.110952 3.939020 2.189371 5.336410 2.821439 2.632818 5.359522 4.468925 3.841107 4.245619 1.789207 0.000000 4.460566 2.364446 4.445033 2.634549 2.761692 4.022982 2.188565 2.661486 1.116353 3.631027 2.165788 4.421765 3.864114 2.814143 4.047275 2.665652 3.105060 1.881148 3.446600 0.000000 3.748467 3.892809 6.042771 2.858486 3.458116 5.698295 2.178644 3.625301 1.107416 4.793261 2.172403 5.865738 3.605566 4.097185 5.776074 3.097927 2.451948 3.224007 4.247913 1.770164 0.000000 4.664708 3.794595 2.575093 2.728549 3.835893 2.771006 2.895394 2.183143 3.706237 1.113354 4.376051 2.167277 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4.562738 5.704475 1.794306 0.000000 4.354148 3.793878 3.921681 2.112125 4.304464 2.625105 2.734668 1.107284 2.890051 2.174528 4.142560 2.700037 3.257321 4.137206 3.325624 2.897735 3.771099 0.000000 3.817255 5.568910 5.076369 2.103183 5.798957 3.608375 3.441706 1.107573 4.066413 2.190641 5.498270 2.939254 2.557774 5.815109 4.618608 3.771980 4.187183 1.782098 0.000000 4.404425 2.609863 4.554160 2.719878 2.783229 4.111616 2.194317 2.919388 1.104501 3.918553 2.157602 4.612453 3.816047 2.942970 4.132552 2.607926 3.102244 2.224374 3.699423 0.000000 3.468633 4.089762 6.043679 2.847030 3.461957 5.735782 2.180034 3.752637 1.106022 4.935866 2.171708 5.964422 3.384229 4.180823 5.803709 3.088187 2.463681 3.462754 4.353575 1.783001 0.000000 4.752170 4.569413 2.599515 2.700345 4.205248 2.764760 2.885390 2.189856 3.911321 1.103927 4.660208 2.156035 3.832933 4.201548 2.924537 2.181888 3.651021 2.622124 3.097195 3.786994 4.798198 0.000000 4.566158 6.073850 4.062445 2.895143 5.838725 3.462396 3.789192 2.187668 4.967667 1.106807 6.033125 2.175886 3.508372 5.880341 4.170156 3.484764 4.382370 3.084103 2.462606 4.832852 5.606116 1.778104 0.000000 5.708146 2.798424 5.735643 4.678924 2.108684 6.046789 3.514735 5.241543 2.170656 6.011157 1.105340 6.727626 5.589372 2.753111 5.582620 3.760593 3.890321 4.639467 6.093184 2.455127 2.475159 5.540497 6.895186 0.000000 4.844764 3.948182 5.850292 4.261860 2.098049 6.496612 2.850285 5.199581 2.198161 5.815039 1.105370 6.845670 4.998033 3.375977 6.029287 3.070235 2.760167 4.956496 6.110361 3.085729 2.518571 5.191218 6.499613 1.788545 0.000000 6.780215 5.701097 2.776890 4.682265 6.114771 2.107397 5.209186 3.516627 5.978228 2.169241 6.745428 1.105273 5.664699 5.623000 2.742209 4.583755 6.058444 3.735493 3.899136 5.501508 6.839719 2.461703 2.464924 7.450035 7.447845 0.000000 6.335238 5.812439 3.939616 4.276588 6.541894 2.098630 5.173720 2.850471 5.765786 2.202232 6.835109 1.105818 5.096053 6.060180 3.374990 4.903189 6.088555 3.002010 2.782094 5.135585 6.423505 3.087692 2.540449 7.412893 7.617780 1.788244 0.000000 2.088305 6.833681 6.588314 2.079159 6.420463 5.598787 3.437793 2.581987 4.337255 3.578283 5.793861 4.802256 1.115143 6.871857 6.399855 4.113985 3.605126 3.434872 2.168638 4.483453 4.251753 4.171088 3.388312 6.487660 6.048796 5.577045 4.756421 0.000000 6.022912 3.226581 4.152892 4.737191 1.021682 5.514633 3.372220 5.218479 3.223762 5.228146 2.170622 5.979226 5.835985 2.063949 4.655678 2.764142 3.657881 4.950142 6.305065 3.646217 4.129256 4.318104 5.984294 2.917358 2.329720 6.304231 6.956750 6.778073 0.000000 7.015052 4.053360 3.226282 4.707416 5.479042 1.021510 5.117996 3.386477 5.107620 3.223746 5.886750 2.172149 5.857788 4.624097 2.066039 4.813216 6.204724 2.724195 3.720059 4.192107 5.854492 3.626274 4.140698 6.190499 6.871730 2.918689 2.334402 5.826014 6.098887 0.000000 7.370633 2.092256 2.873579 5.492250 2.078363 4.344512 4.509558 5.346425 4.167799 5.120964 3.457889 5.253201 6.822804 1.111658 3.160190 3.764985 5.227245 4.782062 6.395491 3.941251 5.199971 4.324395 6.073585 3.780358 4.171715 5.496165 6.228883 7.538752 2.290290 4.836038 0.000000 7.762205 2.764293 2.092328 5.452342 4.289033 2.080148 5.224309 4.542305 5.014202 4.167911 5.167171 3.456433 6.806071 3.104795 1.110941 4.616038 6.260400 3.809801 5.295807 4.226941 5.976077 3.917272 5.192822 5.408716 6.149435 3.770706 4.173115 7.114489 4.806384 2.293709 2.952813 0.000000 0.6014081 0.4593002 0.2890723 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7199 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -741.804944635969 -741.582156477469 0.222788158500 -742.059800026422 -0.477643548953 -742.112553431985 -0.052753405563 -742.146142668757 -0.033589236772 -742.152464940400 -0.006322271643 -742.153668775616 -0.001203835216 -742.153757838956 -0.000089063341 -742.153763218824 -0.000005379868 -742.154057961288 -0.000294742464 -742.154056231536 0.000001729753 -742.154058437226 -0.000002205690 -742.154058432661 0.000000004565 -742.154058451844 -0.000000019183 -742.154058453096 -0.000000001252 -742.154058453263 -0.000000000167 -742.154058453310 -0.000000000047 -742.154058453292 0.000000000019 -742.154058453 18 7.390949464964e+02 -3.872500407640e+03 1.322385729674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27631552e-01 -4.49232195e-01 -4.92373300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043702931 0.043371568 0.025777335 -0.014117726 -0.001809552 -0.059940991 0.004523648 -0.007260523 0.063150944 -0.010218111 -0.000339566 -0.007263347 -0.001167357 0.003081567 -0.000979234 0.002109839 0.000897742 0.002352646 0.000511203 0.008212460 0.004233751 0.006456129 0.000165653 -0.001861903 -0.004207254 0.000329901 -0.010333577 0.002507908 -0.002572853 0.007294844 0.005713452 -0.008573646 -0.006655615 -0.008698278 -0.007126453 0.008046502 -0.021075101 -0.043275556 -0.013655241 0.025460839 0.003382271 0.052058315 -0.015324856 0.012617310 -0.055101584 0.000996877 0.000178513 -0.003148029 -0.008055302 -0.002511839 -0.004789805 -0.005843528 0.006109981 0.004329426 0.001853619 0.001129853 0.002447488 0.007818165 0.000815714 0.006246205 0.001124722 0.000647187 0.002320191 -0.003305603 0.001232804 -0.004700552 -0.001082041 0.002167299 -0.002251982 -0.002898971 0.003192685 0.004703680 -0.003326356 -0.002682066 -0.000417342 0.004586808 0.001583938 -0.006309145 0.002219674 -0.002442653 0.000149802 -0.008682446 -0.000915696 -0.005296282 -0.001983158 -0.005266120 0.006925729 0.000584034 -0.005312573 -0.007318101 0.000430304 0.000707028 0.005052983 -0.000614066 0.000265620 -0.005067111 0.063150944 0.015569009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.169930270119 -742.170290053872 -0.000359783753 -742.170286040258 0.000004013614 -742.170291732557 -0.000005692299 -742.170397359476 -0.000105626919 -742.170397422195 -0.000000062719 -742.170397606813 -0.000000184619 -742.170397676721 -0.000000069907 -742.170397722653 -0.000000045932 -742.170397723551 -0.000000000899 -742.170397723569 -0.000000000018 -742.170397723633 -0.000000000064 -742.170397723650 -0.000000000017 -742.170397724 13 7.386924535190e+02 -3.831624821711e+03 1.302068372620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|31 H 1S|2S|32 H 1S|2S 1.13253 0.85920 0.97307 0.86118 1.07800 1.23853 1.05645 0.29375 0.40597 0.37633 1.13252 0.85924 0.97052 0.86975 1.13544 1.19973 1.03987 0.42114 0.43631 0.23143 1.13253 0.85923 0.97103 0.86925 1.08130 1.25691 1.03625 0.41022 0.44698 0.22815 1.15923 0.83110 0.82718 0.66286 0.99074 0.96588 1.11485 0.14729 0.03494 0.34032 1.15921 0.83122 0.83234 0.66801 1.08365 1.04127 0.97777 0.30812 0.25321 0.15119 1.15921 0.83122 0.83195 0.66828 1.12470 1.00056 0.97801 0.39570 0.17032 0.14852 1.17429 0.81425 0.73080 0.64103 0.86019 0.89257 0.89142 0.10270 0.12015 0.13830 1.17431 0.81425 0.73178 0.63313 0.81576 0.92993 0.89120 0.06581 0.18409 0.13510 1.17428 0.81426 0.72688 0.60866 0.89421 0.88310 0.88824 0.13566 0.10887 0.13883 1.17428 0.81425 0.72631 0.60826 0.87412 0.90113 0.89014 0.10124 0.13944 0.13554 1.17433 0.81429 0.73269 0.63246 0.87547 0.84091 0.91196 0.13490 0.09730 0.18447 1.17433 0.81430 0.73263 0.63106 0.89626 0.80955 0.92329 0.13742 0.08344 0.19332 1.17455 0.81433 0.79505 0.36440 0.87873 0.85358 0.77915 0.11249 0.11904 0.17509 1.17457 0.81432 0.79927 0.36517 0.79153 0.82898 0.88197 0.14126 0.15760 0.08427 1.17457 0.81431 0.79988 0.36684 0.75551 0.87221 0.87370 0.15125 0.15201 0.07902 0.51440 0.26586 0.50783 0.24126 0.51323 0.26171 0.51397 0.27740 0.51178 0.24660 0.51154 0.25528 0.51054 0.23490 0.51220 0.26870 0.51057 0.23332 0.51466 0.26888 0.51021 0.23107 0.51502 0.27659 0.51268 0.32938 0.49540 0.19112 0.49547 0.19181 0.51011 0.29640 0.50954 0.29115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274999 -0.295948 -0.291847 -0.074406 -0.305982 -0.308464 -0.365712 -0.375367 -0.372998 -0.364709 -0.398780 -0.395600 -0.066404 -0.038926 -0.039297 0.219738 0.250907 0.225064 0.208634 0.241622 0.233185 0.254565 0.219095 0.256110 0.216460 0.258721 0.208392 0.157943 0.313480 0.312724 0.193491 0.199309 0.00000 -8.53349671e-01 -4.10700807e-01 -4.51946091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1690 -1.0439 -1.1487 2.6672 -79.7697 -116.7566 -87.8321 -14.2882 13.5895 -6.0804 15.0164 -21.9705 6.9540 -14.2882 13.5895 -6.0804 -2.6737 -94.9756 0.3751 -53.7451 -11.8025 -9.2998 1.1562 -1.3934 -12.2608 -29.9074 -1970.8552 -2897.7323 -317.0203 -128.3065 -9.9124 -300.1160 -101.8454 1.5931 -0.7868 -841.3123 -368.9330 -480.2724 7.0230 29.1865 -36.9354 0 -742.1703977 4.121E-9 7.347E-5 11.1643447,-16.3345099,5.1701652,-10.6229226,10.1034512,-4.520598 C01 [X(C9H17N3O3)] -0.8533497 -0.4107008 -0.4519461 @ 0.000036063 0.000037727 0.000206757 0.000044308 -0.000043538 0.000063420 0.000029516 0.000015976 -0.000043439 -0.000054087 0.000138538 -0.000067342 0.000073960 0.000000191 0.000116786 -0.000040463 0.000144353 -0.000003748 -0.000039291 0.000063966 0.000088358 0.000046409 0.000083309 0.000051952 0.000089899 -0.000142105 -0.000022508 0.000001474 0.000004063 -0.000003169 0.000059196 0.000010696 -0.000022885 -0.000085986 -0.000127621 -0.000065002 0.000125279 -0.000131910 -0.000349409 -0.000153413 0.000094578 -0.000117683 -0.000007723 -0.000074954 0.000056084 -0.000000135 -0.000073934 -0.000028924 -0.000052291 0.000003333 -0.000048618 -0.000036724 -0.000034930 0.000072379 0.000071024 -0.000044250 0.000009689 -0.000081263 0.000074827 0.000010837 0.000031814 0.000000076 0.000032097 0.000066598 0.000043025 0.000003292 -0.000068135 -0.000014731 0.000004244 -0.000044729 0.000004907 -0.000003595 -0.000009316 0.000007195 -0.000005304 0.000013865 0.000019879 0.000018829 0.000051104 0.000020715 0.000014637 -0.000145725 0.000025933 0.000072766 0.000025094 -0.000014428 -0.000050709 0.000006564 -0.000045382 0.000023169 0.000031239 -0.000053446 0.000020418 0.000015873 0.000007942 -0.000033380 198.11459999999994 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231926 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3880.inp" -scrdir="/scratch/" chk=000231926-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000372 0.000093 0.100164 0.030374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6935852706 184 428 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.834632 0.000000 7.087753 3.713924 0.000000 2.353273 4.915566 4.893372 0.000000 5.808776 2.339349 4.042142 4.361068 0.000000 6.672434 3.972489 2.338244 4.333089 5.030494 0.000000 2.861752 4.146962 4.601483 1.479451 3.061889 4.654295 0.000000 3.683784 4.674195 4.176182 1.477007 4.745016 3.075682 2.545550 0.000000 3.767426 3.244127 4.971980 2.519602 2.530925 4.876148 1.545348 3.244008 0.000000 4.626682 4.997382 3.241678 2.529375 4.968818 2.528503 3.238059 1.546465 4.195970 0.000000 4.955019 2.899202 5.113840 3.888382 1.479938 5.585810 2.575448 4.568077 1.548819 5.217462 0.000000 6.077973 5.084599 2.890794 3.888257 5.639652 1.479075 4.527938 2.579352 5.172009 1.549124 6.084479 0.000000 1.264464 6.206919 6.207619 1.384347 5.522228 5.544712 2.478377 2.494540 3.458070 3.520266 4.837722 4.905515 0.000000 6.642572 1.268359 3.321511 4.825655 1.377317 4.261727 3.807605 4.789897 3.197051 4.882078 2.508855 5.169113 6.126639 0.000000 7.118011 3.261842 1.267650 4.795207 4.263873 1.379159 4.690553 3.837204 4.805481 3.197345 5.130528 2.506467 6.127495 3.329868 0.000000 3.739179 3.860083 3.685432 2.112833 2.642969 4.177099 1.105967 2.723512 2.181664 2.869458 2.736926 4.075457 3.264588 3.285111 3.995274 0.000000 2.386058 5.036648 5.477014 2.084990 3.560426 5.705532 1.104863 3.423658 2.190187 4.050074 2.918249 5.456585 2.511789 4.562737 5.704475 1.794306 0.000000 4.354148 3.793879 3.921681 2.112124 4.304465 2.625105 2.734668 1.107284 2.890051 2.174528 4.142560 2.700037 3.257321 4.137206 3.325624 2.897735 3.771099 0.000000 3.817255 5.568911 5.076369 2.103182 5.798958 3.608375 3.441706 1.107573 4.066412 2.190640 5.498270 2.939255 2.557774 5.815109 4.618608 3.771979 4.187183 1.782098 0.000000 4.404425 2.609863 4.554160 2.719877 2.783230 4.111616 2.194317 2.919387 1.104500 3.918553 2.157602 4.612453 3.816047 2.942969 4.132552 2.607925 3.102243 2.224374 3.699423 0.000000 3.468633 4.089761 6.043679 2.847031 3.461958 5.735782 2.180035 3.752637 1.106021 4.935866 2.171707 5.964422 3.384229 4.180823 5.803709 3.088186 2.463681 3.462755 4.353575 1.783000 0.000000 4.752170 4.569413 2.599515 2.700345 4.205249 2.764760 2.885390 2.189856 3.911321 1.103927 4.660208 2.156035 3.832933 4.201548 2.924537 2.181888 3.651021 2.622124 3.097195 3.786994 4.798199 0.000000 4.566158 6.073850 4.062445 2.895143 5.838725 3.462396 3.789192 2.187668 4.967666 1.106806 6.033125 2.175886 3.508372 5.880341 4.170155 3.484764 4.382371 3.084103 2.462606 4.832851 5.606117 1.778104 0.000000 5.708147 2.798424 5.735643 4.678924 2.108684 6.046789 3.514735 5.241543 2.170656 6.011157 1.105340 6.727626 5.589372 2.753111 5.582620 3.760593 3.890320 4.639468 6.093185 2.455127 2.475159 5.540498 6.895186 0.000000 4.844764 3.948182 5.850293 4.261860 2.098050 6.496612 2.850285 5.199581 2.198161 5.815039 1.105370 6.845671 4.998033 3.375977 6.029288 3.070235 2.760167 4.956496 6.110361 3.085729 2.518571 5.191219 6.499613 1.788544 0.000000 6.780215 5.701097 2.776889 4.682264 6.114771 2.107397 5.209186 3.516627 5.978227 2.169241 6.745427 1.105273 5.664699 5.623000 2.742208 4.583755 6.058444 3.735492 3.899136 5.501507 6.839718 2.461703 2.464924 7.450034 7.447845 0.000000 6.335238 5.812439 3.939616 4.276587 6.541894 2.098630 5.173720 2.850471 5.765785 2.202232 6.835108 1.105817 5.096053 6.060180 3.374989 4.903189 6.088555 3.002009 2.782094 5.135585 6.423505 3.087692 2.540449 7.412892 7.617780 1.788244 0.000000 2.088305 6.833681 6.588314 2.079159 6.420463 5.598786 3.437793 2.581987 4.337254 3.578282 5.793860 4.802256 1.115143 6.871856 6.399854 4.113985 3.605126 3.434871 2.168638 4.483452 4.251753 4.171088 3.388312 6.487659 6.048796 5.577044 4.756421 0.000000 6.022912 3.226581 4.152892 4.737191 1.021682 5.514633 3.372220 5.218479 3.223763 5.228146 2.170622 5.979226 5.835985 2.063949 4.655678 2.764142 3.657880 4.950142 6.305065 3.646217 4.129256 4.318104 5.984294 2.917358 2.329721 6.304230 6.956749 6.778072 0.000000 7.015052 4.053361 3.226282 4.707415 5.479042 1.021509 5.117997 3.386477 5.107620 3.223746 5.886750 2.172148 5.857788 4.624097 2.066039 4.813216 6.204724 2.724195 3.720059 4.192107 5.854493 3.626274 4.140697 6.190499 6.871730 2.918689 2.334402 5.826013 6.098887 0.000000 7.370633 2.092256 2.873579 5.492249 2.078362 4.344512 4.509557 5.346425 4.167799 5.120963 3.457890 5.253200 6.822804 1.111658 3.160190 3.764985 5.227244 4.782062 6.395491 3.941251 5.199971 4.324395 6.073585 3.780358 4.171715 5.496165 6.228883 7.538751 2.290290 4.836038 0.000000 7.762205 2.764294 2.092329 5.452341 4.289034 2.080148 5.224310 4.542305 5.014203 4.167912 5.167172 3.456433 6.806071 3.104795 1.110941 4.616039 6.260400 3.809802 5.295807 4.226942 5.976077 3.917273 5.192822 5.408717 6.149435 3.770705 4.173114 7.114489 4.806384 2.293709 2.952813 0.000000 C9H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:9,10,11,12,7,8,14,15,13,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:32O1O1O1NNNCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s8;s5s9;s6s10;s1s4;s2s5;s3s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6014080 0.4593002 0.2890723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7199 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -741.808948130899 -741.451611637306 0.357336493593 -742.065884393451 -0.614272756146 -742.146463291575 -0.080578898123 -742.164166905351 -0.017703613777 -742.169693063389 -0.005526158038 -742.170286684463 -0.000593621073 -742.170369212986 -0.000082528524 -742.170374287668 -0.000005074681 -742.170366430537 0.000007857130 -742.170365646689 0.000000783848 -742.170366809307 -0.000001162618 -742.170366835773 -0.000000026467 -742.170366878101 -0.000000042328 -742.170366879409 -0.000000001308 -742.170366879609 -0.000000000200 -742.170366879619 -0.000000000010 -742.170366879627 -0.000000000009 -742.170366880 18 7.386925771346e+02 -3.831624987661e+03 1.302068458376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023825. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.38D-15 1.01D-09 XBig12= 1.93D+02 6.42D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 9.24D+01 2.19D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 2.43D-01 4.52D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 1.12D-04 7.36D-04. 51 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 6.18D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 6.68D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 2.27D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.401 1.263 122.108 -3.016 8.625 105.156 241.695 -6.050 182.796 -17.013 33.691 222.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.200S 2017-12-20T21:14:36.000+01:00 -18.74120 -18.73931 -18.73136 -14.03970 -14.03699 -14.03555 -9.99751 -9.99600 -9.98754 -9.95233 -9.94731 -9.94676 -9.93349 -9.90980 -9.90312 -0.94864 -0.94574 -0.94040 -0.86113 -0.85326 -0.85035 -0.72661 -0.71197 -0.65677 -0.64228 -0.58485 -0.58081 -0.53673 -0.53504 -0.50302 -0.50034 -0.49525 -0.47192 -0.44310 -0.42675 -0.42290 -0.40920 -0.40237 -0.39212 -0.38113 -0.37241 -0.36384 -0.35282 -0.35156 -0.34351 -0.34186 -0.33758 -0.32430 -0.32121 -0.32034 -0.31019 -0.30256 -0.23230 -0.22660 -0.21276 -0.20389 -0.20311 -0.20094 -0.03488 -0.03026 -0.02231 0.03924 0.04351 0.06912 0.07530 0.08028 0.08972 0.09868 0.10223 0.10773 0.11527 0.12129 0.13076 0.13673 0.14987 0.15847 0.15909 0.16341 0.16731 0.17500 0.17802 0.18415 0.18586 0.19886 0.20790 0.21280 0.22128 0.23166 0.23839 0.24951 0.25855 0.26670 0.29568 0.30179 0.30630 0.31167 0.31988 0.32366 0.33470 0.33919 0.34679 0.35266 0.35736 0.36026 0.37923 0.37986 0.38671 0.40225 0.41236 0.42232 0.43248 0.43677 0.47104 0.47453 0.48273 0.50401 0.50975 0.51409 0.54885 0.55980 0.60056 0.60911 0.62853 0.63108 0.67347 0.69029 0.69870 0.70563 0.73409 0.74492 0.76648 0.79084 0.80101 0.81843 0.82857 0.83760 0.84866 0.85806 0.87189 0.89555 0.90597 0.91670 0.92319 0.94123 0.96115 0.98456 1.00085 1.00721 1.04852 1.06521 1.09370 1.10969 1.12263 1.12778 1.14803 1.15541 1.15940 1.18223 1.22377 1.25348 1.28411 1.30609 1.36545 1.38021 1.45569 1.46266 1.62501 1.66169 1.67391 22.36780 22.40401 22.42460 22.47002 22.50579 22.57197 22.59967 22.64473 22.65377 31.41329 31.43614 31.47383 41.51386 41.52967 41.54327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274989 -0.295959 -0.291831 -0.074278 -0.305842 -0.308437 -0.366000 -0.375456 -0.372799 -0.364738 -0.398793 -0.395529 -0.066405 -0.039089 -0.039311 0.219797 0.250948 0.225070 0.208650 0.241560 0.233163 0.254594 0.219089 0.256107 0.216448 0.258702 0.208376 0.157932 0.313469 0.312730 0.193539 0.199281 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 O O O N N N C C C C C C C C C -0.274989 -0.295959 -0.291831 -0.074278 0.007627 0.004293 0.104745 0.058264 0.101925 0.108945 0.073762 0.071549 0.091527 0.154449 0.159970 0.00000 7.08066436e-01 -6.62787436e-01 -4.00667950e-01 1.45400567e+02 1.26324499e+00 1.22108367e+02 -3.01599398e+00 8.62528758e+00 1.05155502e+02 -13.5454 -9.3841 -7.2427 -0.0009 -0.0005 -0.0003 23.0245 33.0765 35.1519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5700 32.9819 34.5169 54.3578 58.6504 73.5449 122.1332 128.4488 142.4602 177.1462 202.2988 232.7902 264.5280 274.6915 292.9822 301.9113 308.8254 336.2394 390.9801 451.2066 499.0957 544.5378 552.1110 557.7420 668.7532 732.0653 739.1212 749.0502 766.9429 835.6499 875.4546 876.3372 887.6195 922.9108 957.3338 959.8759 962.4744 1023.6280 1026.6909 1068.7759 1074.8873 1083.5972 1092.9182 1163.4512 1177.9392 1198.6541 1203.2526 1242.0286 1256.0435 1257.8399 1275.2593 1295.2539 1319.9860 1330.6002 1350.5485 1351.9867 1368.8969 1370.0081 1374.5694 1380.1851 1382.7567 1408.8966 1445.9185 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