Gaussian 09 GINC-KIMIK2028 CBGUSER 000284932 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11459999999994 0 1 AuxInfo=1/0/N:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-452.inp" -scrdir="/scratch/" chk=000284932.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 000284932 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 R32 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 14 15 15 15 9 10 12 13 7 8 11 12 13 26 13 14 29 9 16 17 10 18 19 20 21 22 23 12 24 25 15 27 28 30 31 32 1.4419 1.4408 1.2223 1.2205 1.5012 1.5003 1.4929 1.4006 1.4524 1.0372 1.3857 1.4856 1.0321 1.537 1.1114 1.1117 1.5383 1.1115 1.111 1.1044 1.1046 1.1046 1.1044 1.5277 1.1164 1.1157 1.526 1.1142 1.1175 1.0979 1.0964 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 9 7 7 8 12 12 13 13 13 14 4 4 4 9 9 16 4 4 4 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 4 4 4 12 12 24 2 2 5 3 3 5 6 6 6 15 15 27 14 14 14 30 30 31 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 8 11 11 13 26 26 14 29 29 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 5 11 11 5 6 6 15 27 28 27 28 28 30 31 32 31 32 32 112.2691 110.2436 110.7266 110.9017 127.1328 118.7549 114.0053 119.3221 120.6417 117.2003 108.4131 108.5458 112.9294 109.9173 109.7812 107.2252 108.2892 112.9212 108.6235 109.7296 109.7337 107.5112 110.3843 102.4655 109.152 112.1778 111.8952 110.3431 110.4966 109.1533 102.5003 111.7961 112.1121 110.3747 110.7751 110.0829 114.3699 107.4067 108.0712 105.8 121.6394 121.0436 117.283 116.7415 125.5826 117.5638 111.7471 107.2793 109.3283 110.7608 110.3804 107.1902 111.5761 112.2469 110.9094 107.3028 107.1544 107.394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 13 13 26 26 12 12 26 26 14 14 29 29 13 13 13 29 29 29 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 24 24 25 25 6 6 6 27 27 27 28 28 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 12 24 25 12 24 25 2 11 2 11 3 6 3 6 3 5 3 5 15 27 28 15 27 28 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 5 2 5 2 5 30 31 32 30 31 32 30 31 32 -59.1429 -178.784 64.2366 59.1938 -64.1364 178.8301 -58.9064 -178.2732 62.972 177.9925 58.6258 -60.1291 58.8181 -62.9025 177.9383 -178.183 60.0963 -59.0629 -79.4716 161.8842 42.945 157.809 39.1648 -79.7744 -0.6218 -178.522 -176.6175 5.4823 -174.2462 9.3846 1.9111 -174.458 11.9374 -172.0501 172.3422 -11.6453 98.9599 -139.4559 -23.5364 -62.1096 59.4747 175.3941 57.8985 171.4855 -63.8736 176.3997 -70.0133 54.6276 -65.8879 47.6991 172.34 -57.9159 63.8687 -171.5755 65.7465 -172.4689 -47.913 -176.3327 -54.5481 70.0077 147.8891 -34.1974 -91.8579 86.0556 21.8735 -160.213 -62.7589 57.7259 177.8603 177.6892 -61.826 58.3084 59.134 179.6189 -60.2468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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= 6924 LenP2D= 22651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.92D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00420 0.00554 0.00567 0.00667 0.00728 0.00798 0.01058 0.01103 0.01344 0.01771 0.01819 0.02906 0.03115 0.04172 0.04248 0.04410 0.04888 0.04986 0.05061 0.05233 0.05376 0.05470 0.05563 0.05676 0.05753 0.06213 0.06249 0.06410 0.08472 0.08613 0.08850 0.09080 0.09411 0.09924 0.10769 0.11596 0.11705 0.12849 0.13179 0.13823 0.14434 0.15185 0.15925 0.16001 0.16002 0.16048 0.16465 0.18394 0.21724 0.21992 0.22067 0.23092 0.23435 0.24861 0.25366 0.26373 0.27515 0.28795 0.29504 0.30115 0.30871 0.31614 0.31902 0.32014 0.32114 0.32268 0.32432 0.32444 0.32481 0.32562 0.33057 0.33183 0.33195 0.33252 0.33447 0.33799 0.33957 0.34058 0.34202 0.36256 0.38325 0.39332 0.41305 0.42300 0.44884 0.48856 0.56806 0.81779 0.94940 RFO step: Lambda=-5.38330284D-07. 1 2 3 0.00207468 0.00000190 0.00000000 0.00000110 0.00000018 0.00000018 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 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78130 2.78117 2.40629 2.39219 2.82032 2.81491 2.79375 2.60817 2.72315 1.95440 2.59358 2.78052 1.95295 2.90609 2.09041 2.10901 2.90691 2.10879 2.09028 2.08235 2.10032 2.10039 2.08268 2.91190 2.09159 2.10128 2.91789 2.09127 2.08463 2.08598 2.08883 2.08939 1.91450 1.93430 1.96727 1.99360 2.25496 1.98777 2.04041 2.12286 2.04284 2.11662 1.91688 1.90352 1.93215 1.91391 1.91002 1.88707 1.91188 1.94437 1.90139 1.90359 1.91178 1.89055 1.93806 1.84367 1.91731 1.93714 1.91540 1.91109 1.93822 1.91611 1.84345 1.91290 1.93844 1.91369 1.96388 1.90881 1.98665 1.86126 1.87406 1.86238 2.18332 2.12130 1.97807 2.07905 2.20652 1.99761 1.96662 1.89415 1.87114 1.92215 1.92307 1.88419 1.92876 1.94275 1.92313 1.89104 1.89045 1.88626 -1.02378 -3.12536 1.09827 1.03068 -1.08752 3.13377 -0.98862 -3.08646 1.12253 3.03553 0.93769 -1.13651 0.99227 -1.11543 3.08319 -3.04599 1.12950 -0.95507 -1.50438 2.71373 0.63275 2.55064 0.48557 -1.59541 -0.00380 -3.11207 -3.13514 0.03978 -3.11837 0.02774 0.01271 -3.12436 0.02294 -3.12357 3.12027 -0.02624 1.82927 -2.32046 -0.28942 -1.26619 0.86726 2.89830 1.00421 3.04949 -1.11895 3.09573 -1.14217 0.97257 -1.12022 0.92506 3.03981 -1.01590 1.10417 -3.06183 1.11636 -3.04675 -0.92957 -3.10044 -0.98037 1.13681 2.87637 -0.29721 -1.31398 1.79562 0.67700 -2.49659 -1.07111 1.03104 3.12343 3.09447 -1.08656 1.00583 1.01778 3.11994 -1.07085 -0.00009 -0.00006 0.00002 -0.00003 -0.00006 -0.00001 0.00002 0.00010 0.00014 0.00005 0.00003 -0.00002 0.00006 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00004 0.00003 0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00021 -0.00017 -0.00003 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00011 -0.00015 0.00004 -0.00014 -0.00015 0.00029 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00004 0.00003 0.00005 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00005 0.00006 0.00001 0.00003 0.00006 0.00015 -0.00013 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00014 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00011 -0.00004 0.00031 -0.00004 -0.00027 -0.00003 0.00012 -0.00005 0.00001 -0.00005 -0.00002 0.00011 -0.00002 -0.00003 -0.00009 0.00004 -0.00005 0.00004 0.00011 -0.00005 -0.00005 -0.00012 0.00002 0.00006 0.00006 0.00003 0.00000 0.00001 -0.00011 0.00010 -0.00004 0.00004 -0.00008 0.00004 0.00007 0.00013 -0.00008 -0.00008 0.00019 -0.00014 -0.00006 -0.00016 -0.00015 0.00031 -0.00002 0.00005 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00001 0.00017 0.00003 0.00004 -0.00003 -0.00014 -0.00005 0.00012 0.00001 0.00009 0.00004 0.00002 0.00009 -0.00014 -0.00016 -0.00009 -0.00033 -0.00047 -0.00044 -0.00020 -0.00034 -0.00031 0.00024 0.00080 -0.00021 0.00035 -0.00056 -0.00038 -0.00010 0.00008 -0.00033 -0.00052 0.00076 0.00056 0.00059 0.00059 0.00059 -0.00055 -0.00055 -0.00054 0.00000 -0.00014 -0.00002 0.00002 -0.00013 -0.00001 0.00004 -0.00011 0.00001 -0.00013 -0.00005 0.00004 -0.00011 -0.00003 0.00006 -0.00008 0.00000 0.00009 0.00065 0.00012 0.00073 0.00021 0.00066 0.00014 -0.00005 -0.00008 -0.00005 -0.00009 -0.00012 -0.00009 -0.00003 -0.00007 -0.00004 -0.00018 -0.00014 0.00011 0.00011 -0.00025 -0.00007 -0.00003 0.00002 -0.00004 0.00038 -0.00006 0.00001 0.00012 0.00010 -0.00003 0.00001 0.00003 0.00003 -0.00005 0.00003 0.00005 0.00008 0.00001 0.00047 0.00003 -0.00011 0.00010 0.00000 0.00004 -0.00006 -0.00005 -0.00002 -0.00003 -0.00015 0.00022 0.00031 0.00011 -0.00070 0.00057 -0.00007 -0.00009 0.00011 0.00008 0.00011 0.00012 -0.00026 -0.00002 -0.00003 0.00019 0.00003 0.00013 -0.00002 -0.00031 -0.00002 0.00013 0.00015 -0.00001 -0.00009 -0.00009 -0.00009 -0.00005 0.00004 0.00013 -0.00006 0.00002 -0.00008 0.00043 0.00012 -0.00014 -0.00029 -0.00013 -0.00003 0.00003 -0.00023 0.00018 -0.00005 -0.00014 0.00019 0.00009 -0.00008 -0.00005 0.00005 -0.00006 0.00005 0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00006 0.00012 0.00007 0.00009 -0.00015 -0.00007 -0.00007 0.00015 0.00035 0.00025 -0.00033 -0.00013 -0.00022 -0.00001 -0.00013 -0.00020 0.00042 0.00031 0.00023 -0.00031 -0.00030 -0.00026 -0.00056 -0.00055 -0.00051 -0.00125 -0.00049 0.00008 0.00084 0.00288 0.00320 0.00150 0.00182 0.00111 0.00076 -0.00035 -0.00069 -0.00129 -0.00122 -0.00123 0.00023 0.00030 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0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00004 0.00006 0.00003 0.00008 0.00002 -0.00004 -0.00003 0.00012 0.00022 0.00020 -0.00021 -0.00012 -0.00013 0.00003 -0.00010 -0.00011 0.00028 0.00015 0.00014 -0.00064 -0.00077 -0.00069 -0.00076 -0.00089 -0.00082 -0.00101 0.00031 -0.00013 0.00119 0.00231 0.00282 0.00140 0.00190 0.00078 0.00023 0.00041 -0.00013 -0.00070 -0.00063 -0.00063 -0.00032 -0.00025 -0.00025 -0.00003 0.00003 -0.00008 0.00000 0.00006 -0.00004 -0.00019 -0.00013 -0.00023 -0.00016 -0.00010 -0.00013 0.00000 0.00006 0.00003 -0.00019 -0.00013 -0.00016 0.00113 -0.00012 0.00144 0.00018 0.00113 -0.00013 0.00011 0.00015 0.00012 0.00007 0.00011 0.00009 0.00007 0.00011 0.00008 2.78114 2.78105 2.40637 2.39224 2.82014 2.81485 2.79376 2.60825 2.72326 1.95464 2.59357 2.78050 1.95306 2.90619 2.09041 2.10899 2.90695 2.10879 2.09026 2.08237 2.10035 2.10046 2.08267 2.91223 2.09161 2.10117 2.91798 2.09130 2.08464 2.08593 2.08878 2.08936 1.91443 1.93415 1.96738 1.99387 2.25539 1.98703 2.04072 2.12275 2.04287 2.11668 1.91697 1.90358 1.93225 1.91375 1.90999 1.88701 1.91198 1.94444 1.90147 1.90361 1.91157 1.89048 1.93813 1.84369 1.91732 1.93711 1.91537 1.91103 1.93817 1.91616 1.84346 1.91294 1.93842 1.91365 1.96424 1.90897 1.98659 1.86110 1.87385 1.86227 2.18354 2.12094 1.97818 2.07884 2.20622 1.99811 1.96669 1.89412 1.87111 1.92218 1.92300 1.88421 1.92878 1.94275 1.92316 1.89106 1.89041 1.88622 -1.02372 -3.12533 1.09834 1.03069 -1.08755 3.13375 -0.98850 -3.08624 1.12273 3.03532 0.93757 -1.13664 0.99229 -1.11553 3.08307 -3.04571 1.12965 -0.95493 -1.50502 2.71296 0.63206 2.54988 0.48467 -1.59623 -0.00481 -3.11176 -3.13527 0.04097 -3.11606 0.03056 0.01411 -3.12245 0.02372 -3.12333 3.12068 -0.02637 1.82857 -2.32109 -0.29005 -1.26651 0.86701 2.89805 1.00417 3.04951 -1.11903 3.09573 -1.14211 0.97253 -1.12041 0.92493 3.03957 -1.01606 1.10408 -3.06196 1.11636 -3.04669 -0.92954 -3.10063 -0.98050 1.13665 2.87751 -0.29733 -1.31255 1.79580 0.67813 -2.49671 -1.07100 1.03119 3.12356 3.09454 -1.08645 1.00592 1.01786 3.12005 -1.07077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000045 0.006768 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.721970e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 14 15 15 15 9 10 12 13 7 8 11 12 13 26 13 14 29 9 16 17 10 18 19 20 21 22 23 12 24 25 15 27 28 30 31 32 1.4718 1.4717 1.2734 1.2659 1.4925 1.4896 1.4784 1.3802 1.441 1.0342 1.3725 1.4714 1.0335 1.5378 1.1062 1.116 1.5383 1.1159 1.1061 1.1019 1.1114 1.1115 1.1021 1.5409 1.1068 1.1119 1.5441 1.1067 1.1031 1.1039 1.1054 1.1057 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 7 7 8 12 12 13 13 13 14 4 4 4 9 9 16 4 4 4 10 10 18 1 1 1 7 7 20 1 1 1 8 8 22 4 4 4 12 12 24 2 2 5 3 3 5 6 6 6 15 15 27 14 14 14 30 30 31 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 8 11 11 13 26 26 14 29 29 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 5 11 11 5 6 6 15 27 28 27 28 28 30 31 32 31 32 32 109.6926 110.8272 112.7161 114.225 129.1998 113.891 116.9068 121.6307 117.0462 121.2733 109.8291 109.0637 110.7041 109.6587 109.436 108.1212 109.5429 111.404 108.9416 109.0678 109.5367 108.3205 111.0427 105.6344 109.8537 110.9899 109.7444 109.4972 111.0519 109.7848 105.622 109.6008 111.0641 109.6464 112.5223 109.3667 113.8269 106.6425 107.376 106.7068 125.0953 121.5417 113.335 119.1208 126.4242 114.4545 112.679 108.5268 107.2082 110.1311 110.1839 107.9561 110.5097 111.3114 110.1873 108.3486 108.315 108.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 13 13 26 26 12 12 26 26 14 14 29 29 13 13 13 29 29 29 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 24 24 25 25 6 6 6 27 27 27 28 28 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 14 14 14 14 14 14 14 14 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 7 20 21 8 22 23 9 16 17 9 16 17 10 18 19 10 18 19 12 24 25 12 24 25 2 11 2 11 3 6 3 6 3 5 3 5 15 27 28 15 27 28 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 5 2 5 2 5 30 31 32 30 31 32 30 31 -58.6582 -179.0698 62.9261 59.0534 -62.3101 179.5519 -56.6436 -176.8412 64.3162 173.9232 53.7256 -65.1171 56.8527 -63.9093 176.6535 -174.5223 64.7157 -54.7215 -86.1946 155.4852 36.254 146.1411 27.8209 -91.4103 -0.2176 -178.3083 -179.6304 2.279 -178.6696 1.5897 0.7283 -179.0124 1.3143 -178.9671 178.7781 -1.5033 104.8096 -132.9524 -16.5826 -72.5475 49.6905 166.0603 57.5368 174.7227 -64.1114 177.3725 -65.4416 55.7243 -64.1838 53.002 174.168 -58.2068 63.2645 -175.4298 63.9627 -174.5661 -53.2604 -177.6423 -56.1711 65.1346 164.8041 -17.0289 -75.2857 102.8813 38.789 -143.044 -61.3703 59.0743 178.9596 177.2999 -62.2555 57.6298 58.3147 178.7593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.255198 0.000000 6.768420 4.117547 0.000000 2.850752 3.569947 4.783494 0.000000 5.322826 2.291628 2.279087 2.812420 0.000000 7.610719 2.712621 2.319007 5.127293 2.427360 0.000000 2.446474 3.983531 5.253840 1.501238 3.499709 5.539269 0.000000 2.448364 4.828143 6.012938 1.500336 4.126135 6.487982 2.462400 0.000000 1.441866 5.395624 5.773053 2.464507 4.446816 6.555158 1.537013 2.875283 0.000000 1.440779 6.029125 6.452982 2.462941 4.941364 7.352934 2.872219 1.538339 2.393600 0.000000 4.248253 2.398715 4.766887 1.492930 2.501429 4.461248 2.463524 2.465376 3.804220 3.805206 0.000000 5.242565 1.222279 3.600295 2.486119 1.400566 2.947424 3.140665 3.783867 4.451872 4.914178 1.527729 0.000000 6.547130 2.920874 1.220481 4.223059 1.452389 1.385675 4.717770 5.547556 5.537765 6.240806 3.897915 2.554785 0.000000 8.860974 4.085805 2.849300 6.522394 3.794246 1.485564 6.817746 7.903797 7.722002 8.670423 5.933805 4.416486 2.478542 0.000000 9.147284 4.575110 3.731221 7.034247 4.562838 2.493102 7.007396 8.501679 7.871742 9.192197 6.524849 5.032592 3.384169 1.526027 0.000000 3.403509 3.469641 4.632640 2.133171 3.055169 4.774133 1.111442 3.419412 2.182115 3.862772 2.684622 2.789398 4.055636 5.957128 6.006008 0.000000 2.756857 4.265361 6.213496 2.188580 4.317633 6.202352 1.111663 2.781981 2.180530 3.327177 2.763836 3.642913 5.552600 7.500731 7.603967 1.789654 0.000000 2.757332 5.116427 6.912243 2.187539 4.875001 7.121002 2.780980 1.111478 3.328619 2.180891 2.765848 4.248413 6.321961 8.567957 9.092530 3.796404 2.640126 0.000000 3.402655 4.991295 6.017310 2.133032 4.193278 6.519004 3.419738 1.110960 3.863738 2.180557 2.691677 3.935356 5.581151 7.942779 8.721740 4.247375 3.798695 1.792402 0.000000 1.996556 6.042386 6.510012 3.442668 5.290455 7.212408 2.205399 3.834434 1.104443 3.282069 4.650879 5.232452 6.278425 8.296716 8.257931 2.616893 2.475827 4.083107 4.878339 0.000000 2.084254 5.547681 5.117627 2.768586 4.174201 6.247110 2.201986 3.315407 1.104585 2.679693 4.140886 4.526583 5.098576 7.314377 7.514601 2.513945 3.110642 4.031912 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3.408120 1.106127 3.864707 2.174352 2.703930 3.859091 5.335825 7.646108 8.650539 4.233550 3.770280 1.801331 0.000000 2.062669 6.347518 6.091297 3.442958 5.066278 7.056304 2.189341 3.859724 1.101931 3.333975 4.648433 5.304652 6.011716 8.224953 8.476544 2.562106 2.484139 4.102467 4.896967 0.000000 2.124291 5.692849 4.611774 2.763556 3.894909 5.945635 2.180614 3.296255 1.111441 2.682211 4.099674 4.506173 4.725640 7.072127 7.552621 2.485029 3.100358 4.007061 4.086037 1.807509 0.000000 2.123387 6.139942 5.347901 2.747681 4.401351 6.672383 3.280537 2.179172 2.676015 1.111480 4.098298 4.877449 5.419402 7.893560 8.768541 4.068970 3.996943 3.096169 2.484118 3.663203 2.469126 0.000000 2.062573 7.025368 7.030838 3.438673 5.729173 8.079715 3.859494 2.190792 3.334085 1.102107 4.665629 5.843179 6.930069 9.399680 10.254121 4.896031 4.108851 2.481437 2.559789 4.114138 3.665808 1.809346 0.000000 4.798420 2.843996 5.245763 2.120361 3.018590 4.843922 3.386202 2.541990 4.584861 4.011149 1.106819 2.139244 4.355416 6.290855 7.205911 3.740990 3.626260 2.817232 2.317261 5.497660 4.846545 4.282710 4.673597 0.000000 4.654702 2.637340 5.584277 2.179506 3.276640 4.970659 2.634591 3.064875 4.130554 4.410811 1.111947 2.152723 4.607412 6.418601 6.974695 2.767078 2.524872 3.008869 3.449069 4.771796 4.631071 4.880375 5.188697 1.780190 0.000000 4.266923 3.218170 2.531803 2.112215 1.034223 3.294255 2.844546 3.265695 3.458414 3.798186 2.455107 2.032417 2.120156 4.587843 5.454743 2.687808 3.841727 4.187343 3.413001 4.367586 3.018879 3.402211 4.826328 3.027707 3.401888 0.000000 9.505394 4.345672 3.766697 7.031906 4.394178 2.103435 7.601383 8.246218 8.476390 9.041481 6.325916 4.808479 3.256297 1.106650 2.187481 6.896917 8.355981 8.989181 8.072963 9.128879 7.960749 8.566303 10.013534 6.586669 6.853803 5.280005 0.000000 8.718715 4.821657 2.456342 6.617958 3.960445 2.083815 7.066539 7.826110 7.653760 8.339483 6.284842 4.842146 2.540381 1.103138 2.185527 6.358490 7.973414 8.698908 7.740229 8.271885 6.959940 7.718345 9.335755 6.681180 6.957424 4.613624 1.787260 0.000000 7.488861 1.908840 3.238571 4.843934 2.470289 1.033457 5.373473 6.139860 6.473777 7.105057 3.978148 2.447150 2.059513 2.193576 2.971851 4.702557 6.002393 6.745890 6.109332 7.128254 6.192870 6.857077 8.093083 4.380745 4.387648 3.499569 2.499871 3.024235 0.000000 8.767098 4.926662 3.546459 6.851841 4.486298 2.794234 6.798283 8.276015 7.445823 8.784892 6.517178 5.107670 3.369153 2.190216 1.103856 5.822639 7.549441 8.982829 8.502756 7.764508 6.904751 8.358169 9.871171 7.231304 6.863095 5.181342 3.104618 2.521755 3.353675 0.000000 9.510372 4.417602 4.545688 7.212413 4.842481 2.789698 7.305560 8.637625 8.247188 9.420027 6.514254 5.035220 3.918130 2.201505 1.105362 6.356045 7.900567 9.222831 8.775643 8.626467 7.876781 9.119174 10.481620 7.107333 6.708200 5.753552 2.560723 3.110743 2.856954 1.791237 0.000000 10.324894 5.772325 4.567656 8.204574 5.643651 3.457178 8.348513 9.581637 9.068606 10.187647 7.694341 6.182574 4.389289 2.187456 1.105658 7.422591 9.092968 10.307403 9.654055 9.468227 8.503088 9.709185 11.246505 8.242659 8.069429 6.438662 2.514344 2.537244 3.957469 1.791097 1.789601 0.000000 1.2222888 0.2538112 0.2342652 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= 180 180 180 180 180 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 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= 6934 LenP2D= 22716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.28D-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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -741.823919525981 -741.692638269709 0.131281256272 -742.056551443958 -0.363913174248 -742.128821426657 -0.072269982699 -742.152577456490 -0.023756029834 -742.158390694204 -0.005813237713 -742.159010823466 -0.000620129262 -742.159062344223 -0.000051520757 -742.159066562138 -0.000004217915 -742.158963852113 0.000102710025 -742.158964040186 -0.000000188073 -742.158964109134 -0.000000068949 -742.158964172627 -0.000000063493 -742.158964190055 -0.000000017428 -742.158964191200 -0.000000001145 -742.158964191227 -0.000000000027 -742.158964191215 0.000000000012 -742.158964191 17 7.390455443424e+02 -3.810182877194e+03 1.290983643901e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. 4.65570389e-01 -5.90282801e-01 4.22344866e-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 0.017084700 -0.002950334 -0.008525036 -0.038147197 -0.059371718 0.011137287 -0.016313058 0.057223842 -0.026248823 0.006614905 -0.011645231 0.010304947 0.007954308 -0.003725345 0.002258722 -0.003174090 0.001115591 -0.008667350 -0.010256804 0.007594228 -0.004096284 -0.004151569 0.011059151 0.001162375 0.000336677 -0.007810068 -0.008040172 0.009399218 -0.000555239 0.007457176 0.003042189 0.009668880 -0.000776850 0.023000849 0.048914564 -0.009196692 0.015220488 -0.049724770 0.028325993 -0.000781327 0.007884235 0.011498781 -0.001701388 -0.001721213 -0.006515076 0.002311031 0.001162660 0.001109826 0.002514784 -0.000696999 0.003229650 0.000327532 -0.003000926 -0.002075069 -0.000278221 -0.000879359 -0.002478276 -0.007604710 -0.001007381 -0.001041889 -0.006195300 0.000676648 -0.000641094 -0.003544651 0.003250776 0.004157871 -0.003162353 0.003020600 0.006238206 0.000225813 0.001607588 -0.005777360 -0.001518421 0.001818203 -0.002528037 -0.003060510 -0.008873422 0.000555132 0.001724036 0.001148472 -0.003956515 0.005032576 -0.008603988 0.002517672 0.006717382 0.006559300 0.001063646 0.003452092 0.002753939 -0.002104807 0.001080777 -0.005891737 0.002359458 -0.006149756 0.000999055 -0.000707412 0.059371718 0.013810757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.174216614349 -742.174246944785 -0.000030330436 -742.174244208305 0.000002736480 -742.174247409836 -0.000003201532 -742.174247504277 -0.000000094441 -742.174247512751 -0.000000008474 -742.174247513648 -0.000000000897 -742.174247513665 -0.000000000017 -742.174247513664 0.000000000001 -742.174247514 9 7.387123233215e+02 -3.809336707854e+03 1.290663074348e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.771677 -18.760920 -18.731824 -14.043035 -14.026968 -14.016930 -10.029428 -10.023826 -9.953645 -9.953466 -9.953003 -9.943580 -9.941970 -9.930800 -9.886810 -0.977414 -0.951826 -0.946151 -0.872091 -0.853036 -0.834141 -0.716411 -0.703724 -0.681064 -0.621176 -0.605165 -0.591134 -0.561620 -0.529739 -0.521576 -0.497343 -0.478263 -0.453055 -0.436747 -0.436330 -0.426577 -0.422662 -0.406117 -0.397961 -0.388846 -0.379598 -0.377937 -0.367940 -0.362406 -0.353589 -0.349837 -0.334879 -0.330107 -0.326163 -0.317468 -0.305081 -0.271119 -0.245360 -0.236838 -0.218993 -0.214279 -0.211665 -0.201235 -0.061196 0.019391 0.036348 0.063659 0.070582 0.081893 0.088661 0.094113 0.099159 0.106845 0.108832 0.116970 0.122808 0.125653 0.128382 0.138962 0.146107 0.151320 0.160079 0.163703 0.164140 0.172269 0.175214 0.182497 0.189028 0.191730 0.194187 0.201717 0.204965 0.219261 0.222141 0.232238 0.247076 0.250828 0.265897 0.276212 0.280287 0.290509 0.299407 0.304275 0.306562 0.315341 0.318151 0.332820 0.338201 0.343322 0.356552 0.362253 0.377762 0.383339 0.387721 0.396876 0.421444 0.423030 0.438199 0.455620 0.471196 0.485188 0.489116 0.505543 0.537094 0.584402 0.595760 0.606179 0.627289 0.651107 0.668024 0.700540 0.709000 0.746782 0.759670 0.786097 0.801914 0.810780 0.834926 0.849380 0.870344 0.884766 0.893091 0.897391 0.911709 0.919899 0.952772 0.956030 0.963859 0.982419 0.990420 0.997206 1.035485 1.057017 1.062608 1.073451 1.088726 1.095323 1.101511 1.107989 1.124034 1.127908 1.144933 1.180665 1.203080 1.214497 1.243216 1.319204 1.368569 1.416950 1.465464 1.511770 1.646371 1.689749 1.698796 22.375138 22.398577 22.462527 22.518962 22.533039 22.569224 22.612052 22.624831 22.632166 31.457553 31.475392 31.511686 41.510933 41.529790 41.555691 29.118272 29.117544 29.117969 22.043572 22.049617 22.045579 15.959869 15.957657 15.956111 15.958421 15.958501 15.957721 15.957475 15.959626 15.957442 2.338449 2.541786 2.380213 1.955084 2.251970 2.008605 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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 1.13243 0.85934 0.95075 0.90176 1.09267 1.27014 1.03695 0.33339 0.42182 0.24313 1.13250 0.85922 0.96982 0.86846 1.20267 1.10874 1.07080 0.35566 0.32689 0.38745 1.13251 0.85921 0.97205 0.85110 1.29188 1.03433 1.05648 0.45725 0.27015 0.36263 1.15939 0.83094 0.82601 0.75194 1.01641 1.08643 0.90986 0.22974 0.28309 0.07022 1.15919 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0.50801 0.24383 0.50664 0.25382 0.46859 0.15381 0.51463 0.26980 0.50911 0.23960 0.47030 0.16717 0.50933 0.25762 0.51024 0.27830 0.50914 0.27600 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 -0.242375 -0.282213 -0.287589 -0.164025 -0.413667 -0.373996 -0.349680 -0.348249 -0.313129 -0.312933 -0.439142 0.193292 0.249911 -0.332426 -0.646366 0.227737 0.212841 0.206610 0.218029 0.224021 0.199800 0.198017 0.221493 0.248153 0.239535 0.377593 0.215573 0.251291 0.362537 0.233042 0.211459 0.214858 0.00000 5.67364762e-01 -5.87308231e-01 5.21154316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4421 -1.4928 1.3246 2.4623 -87.9843 -99.5994 -88.5673 2.4939 6.6589 7.7241 4.0660 -7.5490 3.4830 2.4939 6.6589 7.7241 -89.9032 -40.2226 -65.2258 32.6002 -35.3571 20.7651 20.3420 -7.7624 -21.3367 3.4407 -4827.2129 -701.5063 -648.1877 -238.3912 161.0406 -197.3589 117.4232 30.9532 102.4428 -951.8507 -923.9498 -245.8308 89.9007 29.1668 -88.9331 0 -742.1742475 8.582E-9 4.061E-5 3.0229732,-5.6125338,2.5895606,1.8541306,4.9507651,5.7426821 C01 [X(C9H17N3O3)] 0.5673648 -0.5873082 0.5211543 @ -0.000043952 -0.000009763 0.000015055 0.000069435 -0.000073909 0.000051168 -0.000003188 -0.000023972 0.000022365 0.000013273 0.000002078 -0.000001924 -0.000079032 0.000111486 0.000010740 -0.000129829 0.000118105 -0.000068029 0.000032674 0.000013674 0.000113009 0.000015182 -0.000064152 -0.000059094 0.000051616 0.000054200 0.000040852 -0.000022884 -0.000006431 -0.000044987 0.000051686 -0.000036683 0.000004596 0.000022764 -0.000003394 -0.000119604 -0.000035153 -0.000073068 -0.000019871 0.000056072 0.000016095 -0.000005564 -0.000008547 -0.000015759 -0.000036513 -0.000011969 -0.000007557 -0.000014764 -0.000019587 0.000015167 -0.000018449 -0.000004620 0.000010006 0.000022141 0.000009171 0.000001207 0.000019743 0.000021882 0.000015641 -0.000001138 0.000003372 0.000011288 0.000001458 -0.000004458 0.000028138 0.000000945 -0.000001404 -0.000013605 -0.000001420 0.000002255 -0.000032787 0.000022008 -0.000040907 0.000029063 0.000010339 0.000086426 -0.000024243 0.000003915 -0.000018078 -0.000009997 0.000019173 -0.000005807 -0.000002946 -0.000004837 -0.000007510 -0.000047954 0.000056880 -0.000015927 -0.000002146 0.000010219 -0.000003096 0.000027625 -0.000018197 0.000020140 -0.000005410 -0.000010214 198.11459999999994 AuxInfo=1/0/N:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000284932 EM64L-G09RevD.01 29-Mar-2018 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:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1125.inp" -scrdir="/scratch/" chk=000284932-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 000284932 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| 0.000484 0.000112 0.101249 0.030521 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.104876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.7870731760 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:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510632 0.000000 6.386721 4.271787 0.000000 2.899277 3.687050 4.629782 0.000000 5.150358 2.355246 2.335492 2.684135 0.000000 7.447249 2.744386 2.355700 4.999574 2.365944 0.000000 2.481237 4.305189 5.058062 1.492451 3.368979 5.500089 0.000000 2.481678 4.895043 5.749111 1.489589 3.959281 6.291074 2.455027 0.000000 1.471801 5.663988 5.397981 2.479809 4.247804 6.396719 1.537838 2.878692 0.000000 1.471730 6.111665 6.030216 2.473488 4.714082 7.069037 2.874216 1.538270 2.406660 0.000000 4.311451 2.459404 4.747646 1.478391 2.442157 4.404323 2.473286 2.492335 3.815533 3.824435 0.000000 5.331198 1.273351 3.648730 2.511023 1.380182 2.887280 3.264504 3.776789 4.525636 4.896069 1.540910 0.000000 6.298307 3.023979 1.265890 4.078253 1.441028 1.372465 4.598100 5.321689 5.289333 5.910129 3.850350 2.548630 0.000000 8.732967 4.088447 2.905329 6.419049 3.753356 1.471386 6.844799 7.701775 7.629169 8.385309 5.875584 4.356420 2.483302 0.000000 9.315371 4.733421 3.826442 7.146196 4.630118 2.510208 7.280349 8.542767 8.061347 9.190090 6.619612 5.119048 3.465703 1.544083 0.000000 3.431770 3.850642 4.524228 2.128272 2.971405 4.807860 1.106197 3.408646 2.175593 3.860363 2.672950 2.945043 4.013771 6.081513 6.356322 0.000000 2.770857 4.683372 6.089737 2.156548 4.240461 6.276270 1.116039 2.758355 2.180067 3.315991 2.791575 3.824078 5.516919 7.648106 8.004632 1.799217 0.000000 2.763923 5.273257 6.712420 2.162733 4.757917 7.027637 2.764624 1.115921 3.316524 2.175575 2.822734 4.305597 6.174372 8.475177 9.239187 3.777872 2.598955 0.000000 3.431113 4.918280 5.772485 2.124165 4.034650 6.259839 3.408119 1.106127 3.864707 2.174352 2.703930 3.859091 5.335825 7.646108 8.650539 4.233550 3.770280 1.801330 0.000000 2.062669 6.347518 6.091297 3.442958 5.066278 7.056304 2.189341 3.859725 1.101930 3.333975 4.648433 5.304652 6.011715 8.224953 8.476543 2.562107 2.484140 4.102467 4.896966 0.000000 2.124292 5.692848 4.611774 2.763556 3.894909 5.945635 2.180615 3.296255 1.111442 2.682210 4.099674 4.506173 4.725639 7.072128 7.552621 2.485029 3.100358 4.007061 4.086037 1.807509 0.000000 2.123387 6.139942 5.347901 2.747681 4.401351 6.672384 3.280537 2.179173 2.676015 1.111480 4.098299 4.877449 5.419402 7.893561 8.768541 4.068970 3.996944 3.096169 2.484118 3.663203 2.469126 0.000000 2.062572 7.025367 7.030838 3.438673 5.729173 8.079715 3.859494 2.190792 3.334085 1.102108 4.665629 5.843179 6.930069 9.399681 10.254120 4.896031 4.108851 2.481437 2.559789 4.114138 3.665808 1.809346 0.000000 4.798419 2.843996 5.245763 2.120361 3.018590 4.843922 3.386202 2.541990 4.584861 4.011148 1.106819 2.139244 4.355416 6.290855 7.205910 3.740989 3.626260 2.817232 2.317261 5.497660 4.846545 4.282710 4.673597 0.000000 4.654701 2.637340 5.584277 2.179506 3.276640 4.970659 2.634591 3.064875 4.130554 4.410810 1.111947 2.152724 4.607412 6.418602 6.974695 2.767078 2.524872 3.008869 3.449069 4.771797 4.631071 4.880375 5.188696 1.780189 0.000000 4.266924 3.218170 2.531803 2.112215 1.034223 3.294255 2.844546 3.265695 3.458414 3.798186 2.455107 2.032418 2.120156 4.587843 5.454743 2.687808 3.841728 4.187343 3.413000 4.367586 3.018879 3.402211 4.826328 3.027707 3.401888 0.000000 9.505394 4.345672 3.766697 7.031906 4.394178 2.103435 7.601383 8.246218 8.476390 9.041481 6.325916 4.808479 3.256298 1.106650 2.187480 6.896917 8.355982 8.989181 8.072963 9.128879 7.960749 8.566303 10.013534 6.586669 6.853803 5.280005 0.000000 8.718716 4.821657 2.456343 6.617958 3.960445 2.083815 7.066539 7.826111 7.653761 8.339483 6.284842 4.842146 2.540381 1.103138 2.185527 6.358490 7.973414 8.698908 7.740229 8.271885 6.959940 7.718345 9.335755 6.681180 6.957424 4.613624 1.787260 0.000000 7.488861 1.908841 3.238571 4.843934 2.470289 1.033456 5.373473 6.139860 6.473776 7.105056 3.978148 2.447150 2.059513 2.193575 2.971850 4.702556 6.002393 6.745890 6.109332 7.128254 6.192870 6.857077 8.093083 4.380745 4.387648 3.499569 2.499871 3.024234 0.000000 8.767097 4.926662 3.546459 6.851840 4.486297 2.794234 6.798283 8.276015 7.445822 8.784891 6.517177 5.107670 3.369153 2.190216 1.103856 5.822639 7.549441 8.982828 8.502755 7.764507 6.904751 8.358169 9.871171 7.231304 6.863095 5.181341 3.104618 2.521756 3.353674 0.000000 9.510372 4.417602 4.545688 7.212413 4.842481 2.789697 7.305560 8.637625 8.247188 9.420027 6.514254 5.035220 3.918130 2.201505 1.105362 6.356045 7.900567 9.222831 8.775643 8.626467 7.876781 9.119174 10.481620 7.107333 6.708200 5.753552 2.560723 3.110743 2.856954 1.791238 0.000000 10.324894 5.772324 4.567656 8.204574 5.643651 3.457177 8.348513 9.581637 9.068606 10.187646 7.694340 6.182574 4.389289 2.187455 1.105658 7.422591 9.092968 10.307403 9.654055 9.468227 8.503088 9.709185 11.246505 8.242659 8.069429 6.438662 2.514343 2.537244 3.957468 1.791098 1.789601 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:15,14,7,8,9,10,11,12,13,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,13.1,14.1/rA:32OO1O1NNNCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s7;s1s8;s4;s2s5s11;s3s5s6;s6;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2222889 0.2538112 0.2342652 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= 6934 LenP2D= 22716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.28D-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= 179 180 180 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -741.838699432160 -741.920349608207 -0.081650176048 -742.014551880129 -0.094202271921 -741.469987576928 0.544564303200 -742.136024367997 -0.666036791069 -742.171993863203 -0.035969495206 -742.174063994157 -0.002070130955 -742.174268792604 -0.000204798446 -742.174305311191 -0.000036518588 -742.174308455068 -0.000003143877 -742.174246193957 0.000062261111 -742.174246583692 -0.000000389735 -742.174246461891 0.000000121802 -742.174246773747 -0.000000311856 -742.174246798965 -0.000000025219 -742.174246799336 -0.000000000371 -742.174246799378 -0.000000000042 -742.174246799423 -0.000000000045 -742.174246799426 -0.000000000003 -742.174246799 19 7.387122175006e+02 -3.809336484629e+03 1.290662947153e+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= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023874. 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= 1.83D+02 8.12D+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= 6.23D+01 1.68D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 1.78D-01 3.26D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 7.51D-05 7.18D-04. 54 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 9.05D-09 9.18D-06. 3 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 3.65D-13 6.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.287 1.816 123.238 -5.847 4.757 101.811 219.893 -11.751 241.627 -10.233 27.599 166.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.600S 2018-03-29T07:21:46.000+02:00 -18.77169 -18.76092 -18.73182 -14.04303 -14.02698 -14.01693 -10.02942 -10.02383 -9.95365 -9.95346 -9.95301 -9.94358 -9.94197 -9.93080 -9.88681 -0.97741 -0.95183 -0.94615 -0.87210 -0.85304 -0.83414 -0.71641 -0.70372 -0.68106 -0.62118 -0.60517 -0.59113 -0.56162 -0.52974 -0.52158 -0.49734 -0.47826 -0.45306 -0.43675 -0.43633 -0.42658 -0.42266 -0.40612 -0.39796 -0.38885 -0.37960 -0.37794 -0.36794 -0.36241 -0.35359 -0.34984 -0.33488 -0.33011 -0.32616 -0.31747 -0.30508 -0.27112 -0.24536 -0.23684 -0.21900 -0.21428 -0.21167 -0.20124 -0.06120 0.01939 0.03635 0.06365 0.07058 0.08189 0.08865 0.09411 0.09916 0.10684 0.10883 0.11696 0.12280 0.12566 0.12839 0.13896 0.14611 0.15132 0.16007 0.16370 0.16414 0.17227 0.17521 0.18248 0.18902 0.19172 0.19417 0.20171 0.20496 0.21926 0.22213 0.23224 0.24712 0.25081 0.26589 0.27621 0.28027 0.29049 0.29938 0.30426 0.30656 0.31534 0.31814 0.33281 0.33820 0.34329 0.35654 0.36225 0.37777 0.38335 0.38775 0.39687 0.42143 0.42300 0.43819 0.45560 0.47120 0.48518 0.48912 0.50554 0.53710 0.58439 0.59574 0.60619 0.62725 0.65109 0.66803 0.70053 0.70899 0.74675 0.75964 0.78607 0.80194 0.81080 0.83492 0.84937 0.87032 0.88476 0.89308 0.89739 0.91171 0.91989 0.95279 0.95604 0.96386 0.98243 0.99041 0.99721 1.03549 1.05702 1.06260 1.07345 1.08872 1.09532 1.10150 1.10798 1.12402 1.12790 1.14493 1.18066 1.20309 1.21450 1.24321 1.31922 1.36855 1.41691 1.46546 1.51175 1.64637 1.68975 1.69878 22.37514 22.39858 22.46253 22.51896 22.53304 22.56922 22.61205 22.62483 22.63217 31.45755 31.47539 31.51168 41.51093 41.52979 41.55570 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 -0.242381 -0.282179 -0.287607 -0.164081 -0.413688 -0.373958 -0.349479 -0.348376 -0.313281 -0.312821 -0.439106 0.193216 0.249926 -0.332496 -0.646356 0.227726 0.212816 0.206607 0.218069 0.224049 0.199830 0.197990 0.221470 0.248183 0.239530 0.377586 0.215580 0.251313 0.362547 0.233041 0.211461 0.214869 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 -0.242381 -0.282179 -0.287607 -0.164081 -0.036102 -0.011411 0.091062 0.076300 0.110598 0.106639 0.048607 0.193216 0.249926 0.134397 0.013014 0.00000 4.89354147e-01 8.28337890e-01 1.13296909e-01 1.59286829e+02 1.81592548e+00 1.23237703e+02 -5.84650444e+00 4.75693855e+00 1.01810855e+02 -10.6927 -0.0012 -0.0010 -0.0003 6.4255 11.4902 22.4915 32.7183 48.3848 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 21.7190 32.0942 48.3627 59.4177 77.4085 113.9246 137.1886 170.4285 189.1123 229.0375 244.5084 289.5276 312.6039 323.3978 340.5049 386.9919 403.7195 442.4701 468.2982 498.8835 534.6619 571.1016 620.1522 704.2504 714.0982 768.2810 786.2903 799.9687 810.2597 839.7614 865.2338 880.6110 899.1997 939.7616 976.4130 983.4729 1004.0696 1025.4307 1052.4997 1081.7096 1083.3129 1104.5850 1131.2516 1132.9749 1140.1073 1156.6327 1178.9830 1192.1932 1216.8473 1230.8818 1268.1518 1278.7198 1293.9524 1294.7153 1314.6936 1337.8161 1353.3229 1356.0602 1371.8460 1373.4672 1387.1290 1434.3653 1446.3073 1446.8603 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