Gaussian 09 GINC-KIMIK2022 CBGUSER 000005370 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.0578 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12482.inp" -scrdir="/scratch/" chk=000005370.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 16 10 17 9 10 7 8 15 7 8 13 14 9 11 10 12 1.3555 0.9809 1.3554 0.981 1.2221 1.222 1.4834 1.4834 1.0187 1.5352 1.5351 1.0968 1.093 1.544 1.0997 1.5553 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 8 7 7 7 8 8 13 5 5 5 6 6 9 5 5 5 6 6 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 8 15 15 8 13 14 13 14 14 6 9 11 9 11 11 6 10 12 10 12 12 3 7 7 4 8 8 111.9349 111.9377 88.4547 114.8852 115.6285 84.7502 115.054 115.734 113.8517 117.4797 108.6083 88.3136 110.6718 112.5253 118.6045 112.2514 112.26 88.3191 109.8595 113.4688 117.3978 114.1805 111.5757 124.2645 110.688 125.0472 124.2709 110.9194 124.8096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 8 8 8 15 15 15 7 7 7 15 15 15 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 5 5 6 6 11 11 5 5 6 6 12 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 4 8 6 9 11 6 9 11 6 10 12 6 10 12 5 9 11 5 9 11 5 9 11 5 10 12 5 10 12 5 10 12 1 3 1 3 1 3 2 4 2 4 2 4 0.0775 179.8977 -0.0207 179.9117 24.1667 144.2209 -89.281 141.8422 -98.1036 28.3945 -24.1688 94.4432 -139.8907 -141.1659 -22.554 103.1121 -23.3983 -136.1171 90.308 90.5116 -22.2073 -155.7821 -141.4395 105.8416 -27.7332 23.3986 -88.1684 138.4584 -91.7105 156.7226 23.3494 139.7376 28.1707 -105.2025 126.4951 -53.6864 -133.7215 46.0971 -0.1504 179.6682 -143.0993 36.8325 -44.3518 135.5801 90.162 -89.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2617 LenP2D= 9632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.38D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00197 0.00407 0.01969 0.02130 0.02271 0.02696 0.03588 0.03654 0.03943 0.04269 0.04533 0.04917 0.05160 0.06089 0.06404 0.07324 0.07550 0.08186 0.10184 0.11047 0.15260 0.15924 0.20184 0.22430 0.24336 0.24612 0.25496 0.26050 0.26305 0.27653 0.28993 0.32023 0.33388 0.33907 0.34138 0.34445 0.34854 0.44593 0.48185 0.51211 0.51544 0.53835 0.86938 0.95022 RFO step: Lambda=-1.80509536D-08. 1 2 0.00026810 0.00000008 0.00000010 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64227 1.88187 2.64028 1.88182 2.36028 2.36662 2.86106 2.83119 1.94819 2.94675 2.98299 2.07868 2.07636 2.87196 2.09337 2.87651 2.08418 1.91407 1.91630 1.59553 2.03201 2.03533 1.51505 1.95993 2.03506 1.96641 2.03457 1.92369 1.56056 1.96547 1.99148 2.03119 1.98555 1.91079 1.55793 1.99228 1.99900 1.98044 2.01356 1.90391 2.14228 1.92733 2.21342 2.14258 1.94100 2.19961 0.05327 -3.07021 -0.00290 -3.14142 0.23777 2.30588 -1.78518 2.34692 -1.86815 0.32397 -0.23483 1.78129 -2.28939 -2.34121 -0.32509 1.88741 -0.22574 -2.23455 1.80259 1.75034 -0.25848 -2.50452 -2.28936 1.98501 -0.26103 0.22817 -1.79875 2.26963 -1.74160 2.51466 0.29986 2.29225 0.26533 -1.94948 1.37168 -1.75090 3.13792 0.01535 -0.86353 2.29708 3.07398 -0.06442 -1.45813 1.68665 0.81302 -2.32538 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00009 -0.00011 -0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 -0.00023 -0.00009 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00003 0.00007 0.00007 -0.00001 0.00009 0.00009 -0.00003 -0.00011 -0.00006 -0.00005 -0.00013 -0.00008 -0.00012 -0.00020 -0.00015 0.00003 0.00003 0.00008 0.00005 0.00005 0.00010 0.00004 0.00003 0.00008 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00010 -0.00034 -0.00019 -0.00029 -0.00014 -0.00038 -0.00023 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00003 0.00007 0.00005 0.00005 -0.00007 0.00006 0.00006 -0.00001 0.00008 -0.00014 0.00007 -0.00004 -0.00006 0.00020 -0.00005 0.00008 -0.00014 -0.00002 -0.00008 0.00009 0.00002 -0.00009 0.00001 0.00003 0.00001 -0.00008 0.00007 0.00005 -0.00003 -0.00002 -0.00012 -0.00006 -0.00024 -0.00019 0.00005 0.00015 0.00025 0.00013 0.00023 0.00033 -0.00005 -0.00018 -0.00003 -0.00002 -0.00015 0.00000 -0.00005 -0.00026 -0.00017 -0.00019 -0.00040 -0.00030 -0.00018 -0.00039 -0.00029 0.00005 0.00000 0.00003 0.00005 0.00000 0.00003 0.00019 0.00014 0.00017 -0.00049 -0.00043 -0.00041 -0.00035 -0.00056 -0.00050 0.00029 0.00034 0.00019 0.00024 0.00015 0.00021 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00005 0.00005 0.00002 0.00006 0.00013 0.00005 -0.00009 0.00006 0.00004 -0.00002 0.00008 -0.00016 0.00015 -0.00007 -0.00007 0.00028 -0.00008 0.00006 -0.00013 -0.00005 -0.00006 0.00007 0.00007 -0.00001 -0.00010 0.00001 0.00003 -0.00005 0.00002 0.00010 -0.00006 -0.00004 -0.00014 -0.00010 -0.00048 -0.00029 0.00008 0.00018 0.00028 0.00016 0.00025 0.00035 -0.00009 -0.00011 0.00004 -0.00003 -0.00006 0.00009 -0.00008 -0.00037 -0.00023 -0.00024 -0.00053 -0.00038 -0.00029 -0.00058 -0.00044 0.00008 0.00003 0.00010 0.00011 0.00006 0.00013 0.00022 0.00017 0.00025 -0.00057 -0.00053 -0.00046 -0.00042 -0.00064 -0.00060 -0.00005 0.00014 -0.00010 0.00010 -0.00022 -0.00002 2.64227 1.88189 2.64026 1.88180 2.36025 2.36654 2.86102 2.83119 1.94818 2.94677 2.98296 2.07869 2.07637 2.87196 2.09342 2.87656 2.08420 1.91413 1.91642 1.59559 2.03192 2.03539 1.51509 1.95990 2.03514 1.96625 2.03473 1.92361 1.56050 1.96575 1.99140 2.03125 1.98542 1.91074 1.55786 1.99236 1.99907 1.98043 2.01346 1.90392 2.14231 1.92728 2.21344 2.14268 1.94093 2.19957 0.05314 -3.07031 -0.00338 3.14147 0.23785 2.30606 -1.78490 2.34708 -1.86790 0.32433 -0.23492 1.78118 -2.28936 -2.34124 -0.32514 1.88751 -0.22582 -2.23492 1.80236 1.75010 -0.25900 -2.50490 -2.28965 1.98443 -0.26147 0.22825 -1.79872 2.26974 -1.74150 2.51472 0.29999 2.29247 0.26550 -1.94923 1.37110 -1.75143 3.13745 0.01493 -0.86418 2.29648 3.07393 -0.06428 -1.45822 1.68675 0.81280 -2.32541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.001742 0.000268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.116758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 16 10 17 9 10 7 8 15 7 8 13 14 9 11 10 12 1.3982 0.9958 1.3972 0.9958 1.249 1.2524 1.514 1.4982 1.0309 1.5594 1.5785 1.1 1.0988 1.5198 1.1078 1.5222 1.1029 -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 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 9 10 7 7 8 7 7 7 8 8 13 5 5 5 6 6 9 5 5 5 6 6 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 8 15 15 8 13 14 13 14 14 6 9 11 9 11 11 6 10 12 10 12 12 3 7 7 4 8 8 109.6683 109.7957 91.4173 116.4258 116.6159 86.8059 112.2956 116.6005 112.6668 116.5725 110.219 89.4138 112.6133 114.1034 116.3787 113.7638 109.4803 89.2627 114.1494 114.534 113.4709 115.3682 109.086 122.7436 110.4278 126.8193 122.7608 111.2108 126.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 17 8 8 8 15 15 15 7 7 7 15 15 15 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 5 5 6 6 11 11 5 5 6 6 12 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 4 8 6 9 11 6 9 11 6 10 12 6 10 12 5 9 11 5 9 11 5 9 11 5 10 12 5 10 12 5 10 12 1 3 1 3 1 3 2 4 2 4 2 3.0524 -175.9103 -0.1659 180.0096 13.6229 132.117 -102.2836 134.4688 -107.0372 18.5623 -13.4547 102.0603 -131.1727 -134.1412 -18.6261 108.1409 -12.9338 -128.0304 103.2809 100.287 -14.8096 -143.4983 -131.1706 113.7327 -14.956 13.073 -103.0607 130.0403 -99.7865 144.0797 17.1807 131.336 15.2022 -111.6967 78.5912 -100.3189 179.7894 0.8793 -49.4769 131.613 176.1263 -3.6912 -83.5445 96.6381 46.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.0578 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.752538 0.000000 2.279542 5.879630 0.000000 5.579115 2.279376 5.783659 0.000000 3.480326 3.583616 2.992022 2.883147 0.000000 3.659688 2.920887 3.135659 3.684433 2.103188 0.000000 2.387474 3.592560 2.458524 3.566715 1.483405 1.535237 0.000000 4.445390 2.400328 3.895589 2.466219 1.483383 1.535110 2.069357 0.000000 1.355535 5.114916 1.222082 5.003167 2.490246 2.647719 1.543959 3.422727 0.000000 5.169088 1.355382 5.180902 1.221972 2.487388 2.640660 2.926215 1.555348 4.451092 0.000000 2.452242 3.372242 3.340855 3.319614 2.158652 2.201133 1.099722 2.582638 2.208977 2.838589 0.000000 5.313960 2.934618 4.354454 3.015644 2.166758 2.221335 3.003501 1.095484 4.154002 2.207332 3.653725 0.000000 3.978684 3.823437 2.848587 4.610767 2.652988 1.096826 2.232967 2.218402 2.798633 3.566186 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1.498200 1.578529 2.156162 0.000000 1.398231 5.619866 1.249005 4.967185 2.524163 2.616710 1.519774 3.404394 0.000000 5.351774 1.397176 5.318205 1.252361 2.535283 2.592835 3.123657 1.522184 4.586966 0.000000 2.584654 4.442945 3.230301 3.320665 2.211155 2.247418 1.107762 2.814953 2.158638 3.299891 0.000000 5.027519 2.573093 4.381820 3.227966 2.198460 2.280333 3.044898 1.102901 4.031888 2.152054 3.851800 0.000000 4.057330 3.893150 2.578814 4.441707 2.779272 1.099990 2.223299 2.245000 2.691261 3.475699 3.097387 2.493193 0.000000 4.513089 3.088845 3.710013 3.496460 3.059444 1.098764 2.274476 2.291455 3.366003 2.725733 2.511405 3.024486 1.803521 0.000000 3.373958 4.005607 4.220780 2.557788 1.030935 3.021557 2.178145 2.165957 3.180989 2.650170 2.446729 2.877304 3.768711 3.751499 0.000000 0.995843 7.433565 2.412186 6.417495 3.947495 4.573074 3.270623 5.159013 1.970801 6.270925 3.533596 5.741019 4.616691 5.282993 4.261915 0.000000 7.255296 0.995814 7.025499 2.414918 4.495503 4.080478 4.946175 3.282196 6.412874 1.971330 5.003196 3.512630 4.821657 3.800160 4.573288 8.176174 0.000000 3.4791256 0.6732615 0.6019649 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2615 LenP2D= 9566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -549.424690642080 -549.500614858786 -0.075924216706 -549.561946424811 -0.061331566026 -549.079897095310 0.482049329501 -549.649748445618 -0.569851350308 -549.683385949193 -0.033637503575 -549.691042175615 -0.007656226422 -549.691167263496 -0.000125087881 -549.691175769822 -0.000008506325 -549.691183711219 -0.000007941398 -549.691228854720 -0.000045143501 -549.691228829962 0.000000024758 -549.691228923948 -0.000000093985 -549.691228938813 -0.000000014866 -549.691228946589 -0.000000007776 -549.691228946708 -0.000000000119 -549.691228946704 0.000000000004 -549.691228946711 -0.000000000007 -549.691228947 18 5.479824238886e+02 -2.363006506603e+03 7.288314792404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503274. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43618998e-01 9.57406486e-03 1.21555332e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.002346944 -0.022385423 0.022676903 0.004798670 0.020014300 0.018080582 -0.021603358 0.021155775 -0.023833413 0.012934125 -0.038848731 -0.012756741 -0.000520855 -0.005282658 -0.010402797 0.003756266 0.010903988 0.023979060 -0.036554674 -0.006771686 -0.005282189 0.017938208 0.000018747 -0.012855870 0.042462375 0.002782975 0.011569909 -0.029232063 0.038180781 -0.009477549 -0.004018673 -0.002095812 0.008043166 0.009230066 0.000599633 -0.003970882 -0.002569677 -0.002521642 -0.005486884 0.003252010 0.001203110 0.003386694 0.004287824 -0.010677314 -0.007222271 -0.013037362 -0.000150695 -0.001607553 0.011224062 -0.006125347 0.005159834 0.042462375 0.015954292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.708776110415 -549.708791624383 -0.000015513968 -549.708791450307 0.000000174076 -549.708791743843 -0.000000293536 -549.708791796977 -0.000000053134 -549.708791807194 -0.000000010217 -549.708791807393 -0.000000000199 -549.708791807400 -0.000000000007 -549.708791807421 -0.000000000022 -549.708791807 9 5.473727618636e+02 -2.343788145274e+03 7.196433897940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22501304. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 O O O O O O O O O O O O O O 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 -18.827136 -18.818345 -18.784890 -18.776213 -14.005645 -10.051361 -10.043069 -9.963478 -9.960716 -9.924834 -1.033260 -1.024349 -0.954053 -0.944996 -0.876359 -0.692626 -0.681802 -0.622697 -0.559183 -0.516818 -0.496570 -0.479072 -0.442840 -0.428286 -0.421751 -0.407147 -0.401438 -0.371776 -0.360928 -0.347939 -0.343705 -0.323419 -0.314646 -0.292911 -0.283794 -0.251675 -0.245402 -0.199677 -0.071914 -0.064040 0.018081 0.029330 0.054647 0.066363 0.084647 0.106450 0.133206 0.141384 0.149481 0.161096 0.166888 0.178107 0.205762 0.214028 0.231540 0.240823 0.267238 0.270077 0.296315 0.315153 0.339756 0.352858 0.358142 0.369967 0.376469 0.388561 0.411397 0.438867 0.441139 0.462570 0.489936 0.493691 0.532187 0.553602 0.592925 0.597513 0.616820 0.625866 0.672315 0.685140 0.720443 0.757921 0.771949 0.796109 0.808157 0.820324 0.836648 0.848501 0.898278 0.914801 0.932587 0.986548 1.021145 1.031313 1.091432 1.151741 1.183098 1.225561 1.292917 1.535494 1.566620 1.576713 1.649265 1.677471 22.322016 22.394134 22.557073 22.578100 22.627765 31.486710 41.430744 41.447691 41.505722 41.511145 29.116144 29.116167 29.117292 29.117221 22.048666 15.957270 15.957186 15.957698 15.957604 15.956838 2.510149 2.515118 2.840737 2.857034 1.684835 1.643168 1.686382 1.761350 1.929066 1.681984 1.311218 1.320141 1.863770 1.988666 2.190388 1.717419 1.722812 1.713746 1.894080 1.981768 1.821489 1.653453 1.658842 2.400897 2.410975 2.402656 2.389869 1.832282 2.286745 2.332401 1.579099 1.557174 1.606775 1.321014 1.590776 1.825152 1.591183 1.948028 2.320122 2.030795 1.837244 1.401953 1.694007 1.477929 1.530387 1.630442 1.644894 1.424788 1.352401 1.909236 1.719123 2.060634 2.078271 1.661857 2.100820 1.994261 2.160112 2.079670 2.696561 1.993336 2.436089 3.126011 2.818613 2.035993 2.611907 2.361294 2.270205 2.466962 2.557596 2.399966 2.521213 2.759802 2.774074 2.807196 2.693024 2.761361 2.713827 2.900163 2.833366 2.889846 2.860458 3.004799 2.725519 2.849602 2.850781 2.832326 2.730189 2.953527 2.879789 3.853116 4.827348 4.617057 5.171108 5.118009 57.412467 57.404984 57.406678 57.391801 57.372016 80.072529 105.854925 105.854247 105.843218 105.843518 5.473727618636D+02 PT798.900S 2017-04-14T04:35:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C H H H H H H H -0.399656 -0.381678 -0.192527 -0.219454 -0.297464 -0.492086 -0.236969 -0.208013 0.173329 0.147283 0.265536 0.275921 0.265283 0.259031 0.281123 0.379510 0.380829 0.00000 -10.05136 -10.04307 -9.96348 -9.96072 -9.92483 -1.03326 -1.02435 -0.95405 -0.94500 -0.87636 -0.69263 -0.68180 -0.62270 -0.55918 -0.51682 -0.49657 -0.47907 -0.44284 -0.42829 -0.42175 -0.40715 -0.40144 -0.37178 -0.36093 -0.34794 -0.34370 -0.32342 -0.31465 -0.29291 -0.28379 -0.25168 -0.24540 -0.19968 -0.07191 -0.06404 0.01808 0.02933 0.05465 0.06636 0.08465 0.10645 0.13321 0.14138 0.14948 0.16110 0.16689 0.17811 0.20576 0.21403 0.23154 0.24082 0.26724 0.27008 0.29632 0.31515 0.33976 0.35286 0.35814 0.36997 0.37647 0.38856 0.41140 0.43887 0.44114 0.46257 0.48994 0.49369 0.53219 0.55360 0.59293 0.59751 0.61682 0.62587 0.67231 0.68514 0.72044 0.75792 0.77195 0.79611 0.80816 0.82032 0.83665 0.84850 0.89828 0.91480 0.93259 0.98655 1.02115 1.03131 1.09143 1.15174 1.18310 1.22556 1.29292 1.53549 1.56662 1.57671 1.64927 1.67747 22.32202 22.39413 22.55707 22.57810 22.62776 31.48671 41.43074 41.44769 41.50572 41.51115 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82714 -18.81834 -18.78489 -18.77621 -14.00564 -10.05136 -10.04307 -9.96348 -9.96072 -9.92483 -1.03326 -1.02435 -0.95405 -0.94500 -0.87636 -0.69263 -0.68180 -0.62270 -0.55918 -0.51682 -0.49657 -0.47907 -0.44284 -0.42829 -0.42175 -0.40715 -0.40144 -0.37178 -0.36093 -0.34794 -0.34370 -0.32342 -0.31465 -0.29291 -0.28379 -0.25168 -0.24540 -0.19968 -0.07191 -0.06404 0.01808 0.02933 0.05465 0.06636 0.08465 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13238 0.85937 0.95556 0.88793 1.04757 1.14255 1.25305 0.25733 0.37245 0.50184 1.13237 0.85937 0.95521 0.88543 1.02467 1.18189 1.23783 0.23719 0.41031 0.47898 1.13255 0.85915 0.97939 0.85081 1.24459 1.11210 1.01515 0.38359 0.28022 0.36967 1.13255 0.85915 0.97826 0.85225 1.26587 1.06267 1.04326 0.43956 0.23306 0.36890 1.15951 0.83081 0.84633 0.80457 0.95825 0.95757 1.08076 0.23547 0.14912 0.30299 1.17431 0.81421 0.73198 0.64779 0.84804 0.90061 0.90275 0.12847 0.12963 0.21912 1.17437 0.81409 0.73949 0.58874 0.84831 0.89791 0.84777 0.06929 0.14918 0.08011 1.17437 0.81410 0.74099 0.56877 0.83420 0.85237 0.90641 0.02738 0.08613 0.18250 1.17471 0.81391 0.81756 0.21429 0.90884 0.79815 0.70800 0.10578 0.05918 0.18915 1.17472 0.81393 0.81579 0.23681 0.85771 0.82552 0.73407 0.10676 0.08504 0.18204 0.51118 0.22031 0.51348 0.21618 0.50779 0.21925 0.51386 0.23311 0.49560 0.21561 0.47225 0.14638 0.47184 0.14638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C H H H H H H H -0.410030 -0.403249 -0.227212 -0.235547 -0.325379 -0.496906 -0.209261 -0.187232 0.210432 0.167597 0.268509 0.270338 0.272964 0.253034 0.288794 0.381370 0.381778 0.00000 4.76570426e-01 -4.47303061e-02 4.00461573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2113 -0.1137 1.0179 1.5863 -48.2252 -64.1708 -56.9848 9.0092 0.8415 1.7283 8.2350 -7.7105 -0.5245 9.0092 0.8415 1.7283 13.0802 -6.7466 -8.4226 -4.2715 -21.4272 0.5041 4.5822 -0.5943 -9.5386 2.8514 -1189.3478 -333.6014 -134.6905 130.6249 73.8817 -15.7013 -3.0976 -2.4562 -9.3679 -398.6079 -287.7968 -73.0543 18.3123 -2.0424 -3.9464 0 -549.7087918 5.304E-9 2.063E-5 6.1225561,-5.7325821,-0.389974,6.6981207,0.6256188,1.2849144 C01[X(C5H7N1O4)] 0.4765704 -0.0447303 0.4004616 @ 0.000018434 0.000001155 -0.000000263 -0.000000625 -0.000007821 -0.000022213 0.000000287 -0.000012671 -0.000004918 -0.000014996 0.000053071 -0.000029008 0.000012351 0.000015225 0.000028341 0.000015255 -0.000024675 0.000016460 -0.000034551 -0.000016877 -0.000054053 0.000014426 -0.000012919 -0.000036087 -0.000012055 0.000017137 0.000036752 0.000022738 -0.000039808 0.000054034 0.000009957 -0.000004216 0.000015544 -0.000004714 0.000011432 -0.000004566 0.000001936 0.000002491 -0.000011065 -0.000004961 0.000013044 0.000000614 -0.000008807 -0.000001821 0.000003997 -0.000012667 -0.000010203 0.000004011 -0.000002009 0.000017457 0.000002420 138.0578 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005370 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15144.inp" -scrdir="/scratch/" chk=000005370-Freq.chk nprocshared=12 mem=21GB #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 000005370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000131 0.000038 0.021107 0.005114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.022172e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.0632293496 114 268 114 38 38 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.551930 0.000000 2.324703 6.152824 0.000000 5.443583 2.326848 5.903511 0.000000 3.107012 3.753871 3.402750 2.894501 0.000000 3.823967 3.228831 2.987685 3.434967 2.162288 0.000000 2.397525 4.212051 2.478889 3.486379 1.514007 1.559353 0.000000 4.339050 2.409994 3.986830 2.475476 1.498201 1.578529 2.156161 0.000000 1.398231 5.619865 1.249004 4.967184 2.524163 2.616709 1.519774 3.404394 0.000000 5.351774 1.397176 5.318205 1.252360 2.535283 2.592835 3.123656 1.522184 4.586966 0.000000 2.584653 4.442945 3.230300 3.320665 2.211155 2.247418 1.107763 2.814954 2.158638 3.299891 0.000000 5.027519 2.573093 4.381820 3.227966 2.198461 2.280333 3.044898 1.102901 4.031888 2.152054 3.851800 0.000000 4.057330 3.893150 2.578814 4.441706 2.779271 1.099990 2.223299 2.245000 2.691261 3.475700 3.097387 2.493193 0.000000 4.513089 3.088845 3.710013 3.496460 3.059443 1.098764 2.274475 2.291455 3.366002 2.725734 2.511405 3.024486 1.803521 0.000000 3.373958 4.005607 4.220779 2.557788 1.030935 3.021557 2.178145 2.165957 3.180989 2.650171 2.446730 2.877304 3.768711 3.751499 0.000000 0.995843 7.433564 2.412186 6.417495 3.947495 4.573073 3.270623 5.159013 1.970801 6.270925 3.533596 5.741019 4.616691 5.282992 4.261914 0.000000 7.255296 0.995814 7.025499 2.414918 4.495503 4.080479 4.946175 3.282196 6.412874 1.971330 5.003197 3.512630 4.821658 3.800160 4.573289 8.176174 0.000000 C5H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:6,7,8,9,10,5,1,3,2,4/E:(2,3)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:17OOO1O1NCCCC3C3HHHHHHH/rB:;;;;;s5s6;s5s6;s1s3s7;s2s4s8;s7;s8;s6;s6;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;; 3.4791263 0.6732615 0.6019649 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= 2775 NPrTT= 14427 LenC2= 2615 LenP2D= 9566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -549.451300421067 -549.522288242383 -0.070987821316 -549.580948623843 -0.058660381460 -549.057143605991 0.523805017852 -549.663737716925 -0.606594110933 -549.701138013212 -0.037400296287 -549.708493363528 -0.007355350317 -549.708676193275 -0.000182829746 -549.708685469659 -0.000009276384 -549.708782025967 -0.000096556309 -549.708780547028 0.000001478939 -549.708782254229 -0.000001707201 -549.708782271792 -0.000000017563 -549.708782280299 -0.000000008507 -549.708782280650 -0.000000000351 -549.708782280775 -0.000000000124 -549.708782280782 -0.000000000008 -549.708782281 17 5.473728286811e+02 -2.343788380092e+03 7.196435397801e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22502176. IVT= 59812 IEndB= 59812 NGot= 2818572288 MDV= 2797025187 LenX= 2797025187 LenY= 2797011750 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22493189. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.35D-15 1.85D-09 XBig12= 1.20D+02 4.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.35D-15 1.85D-09 XBig12= 8.91D+01 2.39D+00. 51 vectors produced by pass 2 Test12= 5.35D-15 1.85D-09 XBig12= 2.15D-01 5.88D-02. 51 vectors produced by pass 3 Test12= 5.35D-15 1.85D-09 XBig12= 1.58D-04 1.39D-03. 37 vectors produced by pass 4 Test12= 5.35D-15 1.85D-09 XBig12= 2.51D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 5.35D-15 1.85D-09 XBig12= 4.11D-12 1.82D-07. 1 vectors produced by pass 6 Test12= 5.35D-15 1.85D-09 XBig12= 9.18D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 249 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.912 -1.967 72.047 -1.861 -2.058 48.601 122.710 -0.932 158.955 -3.595 -11.712 79.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319S 2017-04-14T04:36:09.000+02:00 -18.82713 -18.81834 -18.78488 -18.77621 -14.00564 -10.05136 -10.04307 -9.96347 -9.96071 -9.92484 -1.03326 -1.02435 -0.95405 -0.94499 -0.87636 -0.69263 -0.68180 -0.62270 -0.55918 -0.51682 -0.49657 -0.47907 -0.44284 -0.42828 -0.42175 -0.40714 -0.40144 -0.37178 -0.36093 -0.34794 -0.34370 -0.32342 -0.31465 -0.29291 -0.28379 -0.25167 -0.24540 -0.19967 -0.07191 -0.06404 0.01808 0.02933 0.05466 0.06637 0.08465 0.10645 0.13321 0.14138 0.14948 0.16110 0.16689 0.17813 0.20577 0.21404 0.23154 0.24083 0.26725 0.27010 0.29634 0.31516 0.33977 0.35286 0.35815 0.36999 0.37648 0.38858 0.41141 0.43887 0.44114 0.46260 0.48994 0.49370 0.53221 0.55360 0.59293 0.59752 0.61683 0.62587 0.67232 0.68515 0.72045 0.75793 0.77195 0.79610 0.80816 0.82032 0.83664 0.84849 0.89827 0.91479 0.93258 0.98655 1.02115 1.03132 1.09144 1.15174 1.18310 1.22556 1.29293 1.53549 1.56663 1.57672 1.64927 1.67748 22.32202 22.39414 22.55707 22.57810 22.62777 31.48671 41.43075 41.44769 41.50573 41.51115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C H H H H H H H -0.410035 -0.403255 -0.227221 -0.235574 -0.325438 -0.497010 -0.209209 -0.187137 0.210470 0.167626 0.268512 0.270305 0.272987 0.253047 0.288784 0.381371 0.381778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.028664 -0.021477 -0.227221 -0.235574 -0.036655 0.029024 0.059303 0.083168 0.210470 0.167626 0.00000 4.77251025e-01 3.31700297e-02 -4.00770622e-01 8.99124554e+01 -1.96725620e+00 7.20469561e+01 -1.86126680e+00 -2.05772965e+00 4.86005963e+01 -8.0423 0.0004 0.0006 0.0008 4.2072 11.7221 37.2988 54.4777 63.7170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1892 54.4315 63.5568 121.5628 188.6891 239.6084 315.9179 389.2425 437.0573 548.0106 572.0172 575.9275 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