Gaussian 09 GINC-KIMIK2121 CBGUSER 000030447 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29000.inp" -scrdir="/scratch/" chk=000030447.chk nprocshared=8 mem=21GB #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 000030447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 3 4 4 5 5 5 2 13 14 3 6 7 4 8 5 9 10 11 12 1.4591 1.019 1.019 1.4987 1.0955 1.0953 1.3412 1.0876 1.4928 1.0868 1.0943 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 1 3 3 6 2 2 4 3 3 5 4 4 4 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 13 14 14 3 6 7 6 7 7 4 8 8 5 9 9 10 11 12 11 12 12 109.9834 110.0781 106.8128 111.5681 108.83 108.8658 111.4772 108.9755 106.9873 123.6852 117.0315 119.2765 123.8542 119.6115 116.5343 109.8999 112.3059 109.9018 108.1565 108.3148 108.1561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 1 1 6 6 7 7 2 2 8 8 3 3 3 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 3 6 7 3 6 7 4 8 4 8 4 8 5 9 5 9 10 11 12 10 11 12 59.3834 -64.0355 179.6861 -58.0429 178.5382 62.2598 -122.5151 58.4437 -0.6119 -179.6531 117.2466 -61.7946 -179.5546 0.4974 -0.5337 179.5183 -120.4523 -0.0072 120.4388 59.4971 179.9422 -59.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 14 14 14 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= 1176 NPrTT= 5803 LenC2= 1161 LenP2D= 4470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.18D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00788 0.00861 0.01670 0.01699 0.02916 0.03189 0.04846 0.06610 0.07193 0.07279 0.10669 0.13420 0.15645 0.15986 0.15996 0.15999 0.16025 0.16055 0.16682 0.21867 0.22089 0.22552 0.32846 0.33527 0.34145 0.34234 0.34286 0.34344 0.34375 0.35127 0.35150 0.39758 0.44471 0.44800 0.59073 RFO step: Lambda=-3.75943547D-07. 1 2 3 0.00163446 0.00000299 0.00000000 0.00001102 0.00001062 0.00001062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.80707 1.93862 1.93786 2.87664 2.09146 2.09275 2.57003 2.08326 2.85810 2.08316 2.09374 2.08725 2.09340 1.97203 1.98661 1.94282 1.99902 1.89421 1.86839 1.91007 1.92785 1.85868 2.17342 2.02702 2.08226 2.19005 2.06363 2.02949 1.94161 1.94517 1.94023 1.88692 1.86112 1.88548 0.96181 -1.17805 3.10527 -1.27643 2.86689 0.86703 -2.06383 1.04382 0.06742 -3.10811 2.10836 -1.06718 3.11352 -0.03126 0.00687 -3.13791 -2.11452 -0.00721 2.09731 1.03020 3.13751 -1.04115 -0.00005 0.00011 0.00011 0.00011 -0.00006 0.00001 0.00011 -0.00007 0.00016 -0.00009 -0.00006 -0.00004 -0.00004 0.00002 0.00005 -0.00011 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00009 -0.00004 -0.00005 0.00000 0.00006 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00006 -0.00006 -0.00007 0.00003 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00007 0.00032 0.00031 0.00058 -0.00009 0.00006 0.00039 -0.00016 0.00048 -0.00016 -0.00007 -0.00004 -0.00004 0.00027 0.00065 -0.00080 0.00026 0.00044 0.00019 -0.00013 -0.00033 -0.00047 0.00032 -0.00008 -0.00023 0.00011 0.00022 -0.00032 0.00011 0.00010 -0.00002 -0.00022 0.00023 -0.00021 -0.00263 -0.00298 -0.00274 -0.00249 -0.00284 -0.00260 -0.00013 0.00035 0.00053 0.00101 -0.00032 0.00017 0.00014 0.00052 -0.00036 0.00002 0.00033 0.00019 -0.00002 -0.00004 -0.00018 -0.00039 -0.00036 -0.00002 -0.00005 -0.00016 -0.00005 0.00000 -0.00019 -0.00006 0.00009 -0.00011 -0.00011 -0.00007 -0.00008 -0.00035 -0.00048 -0.00068 -0.00020 0.00009 0.00014 0.00000 -0.00012 0.00012 0.00003 -0.00002 0.00001 -0.00013 0.00026 -0.00013 -0.00019 -0.00008 0.00003 0.00005 0.00018 0.00002 -0.00294 -0.00286 -0.00312 -0.00123 -0.00116 -0.00142 -0.00093 -0.00005 -0.00095 -0.00007 -0.00088 0.00000 0.00122 0.00050 0.00032 -0.00041 -0.00009 -0.00021 -0.00022 0.00062 0.00050 0.00049 -0.00029 0.00030 0.00026 0.00042 -0.00014 0.00006 0.00020 -0.00022 0.00056 -0.00027 -0.00017 -0.00010 -0.00012 -0.00004 0.00021 -0.00143 0.00006 0.00053 0.00033 -0.00013 -0.00045 -0.00035 0.00036 -0.00010 -0.00022 -0.00003 0.00048 -0.00045 -0.00008 0.00002 0.00001 -0.00017 0.00041 -0.00019 -0.00558 -0.00585 -0.00587 -0.00371 -0.00399 -0.00400 -0.00106 0.00030 -0.00042 0.00094 -0.00119 0.00017 0.00136 0.00102 -0.00004 -0.00039 0.00024 -0.00002 -0.00023 0.00058 0.00032 0.00011 2.80678 1.93891 1.93813 2.87705 2.09132 2.09281 2.57024 2.08305 2.85866 2.08289 2.09357 2.08715 2.09329 1.97199 1.98682 1.94139 1.99908 1.89475 1.86872 1.90994 1.92740 1.85833 2.17378 2.02692 2.08204 2.19003 2.06411 2.02904 1.94154 1.94519 1.94024 1.88675 1.86153 1.88529 0.95623 -1.18391 3.09940 -1.28014 2.86291 0.86303 -2.06489 1.04412 0.06700 -3.10717 2.10716 -1.06701 3.11488 -0.03024 0.00683 -3.13830 -2.11428 -0.00723 2.09708 1.03078 3.13783 -1.04105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000052 0.006207 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.084494e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 3 4 4 5 5 5 2 13 14 3 6 7 4 8 5 9 10 11 12 1.4854 1.0259 1.0255 1.5222 1.1068 1.1074 1.36 1.1024 1.5124 1.1024 1.108 1.1045 1.1078 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 13 1 1 1 3 3 6 2 2 4 3 3 5 4 4 4 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 13 14 14 3 6 7 6 7 7 4 8 8 5 9 9 10 11 12 11 12 12 112.9891 113.8242 111.3157 114.5354 108.5304 107.051 109.4391 110.4577 106.4946 124.5279 116.1394 119.3047 125.4809 118.2375 116.2814 111.2463 111.45 111.167 108.1128 106.6345 108.03 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 1 1 6 6 7 7 2 2 8 8 3 3 3 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 3 6 7 3 6 7 4 8 4 8 4 8 5 9 5 9 10 11 12 10 11 55.1075 -67.4976 177.9188 -73.134 164.2609 49.6773 -118.2489 59.8065 3.8628 -178.0818 120.7999 -61.1447 178.3914 -1.7909 0.3933 -179.789 -121.1532 -0.4131 120.1671 59.026 179.7661 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 0.000000 1.459127 0.000000 2.445983 1.498680 0.000000 3.526657 2.504895 1.341200 0.000000 4.795922 3.899760 2.501611 1.492816 0.000000 2.088284 1.095471 2.155991 2.645423 4.137699 0.000000 2.088594 1.095280 2.124423 3.182749 4.484782 1.760907 0.000000 2.793155 2.216001 1.087649 2.099650 2.720335 3.112020 2.565412 0.000000 3.803797 2.726243 2.102499 1.086824 2.204376 2.405180 3.446132 3.065008 0.000000 5.223894 4.512762 3.207167 2.130275 1.094301 4.637097 5.259631 3.476998 2.552421 0.000000 4.903849 4.155204 2.657349 2.160323 1.094583 4.644990 4.636472 2.414592 3.109747 1.772600 0.000000 5.595813 4.508930 3.207123 2.130305 1.094310 4.634910 4.935661 3.472380 2.553131 1.774151 1.772603 0.000000 1.019025 2.045420 2.657384 3.476245 4.657124 2.406747 2.940866 3.067457 3.687176 4.873702 4.830529 5.554773 0.000000 1.019033 2.046554 2.648688 3.886208 4.965077 2.941382 2.397059 2.576097 4.396860 5.448578 4.844662 5.806463 1.636324 0.000000 17.8692474 2.1469622 2.0848214 -0.81044 -0.71605 -0.63966 -0.56617 -0.49711 -0.44332 -0.40783 -0.38777 -0.37021 -0.36226 -0.32552 -0.31407 -0.30477 -0.21818 -0.17288 -0.00976 0.07442 0.10615 0.11865 0.12635 0.15078 0.15712 0.15883 0.16931 0.19186 0.20329 0.21111 0.25847 0.26043 0.26891 0.30226 0.30918 0.34724 0.35066 0.35253 0.39567 0.41461 0.43425 0.44289 0.51251 0.57728 0.60318 0.61334 0.67555 0.69969 0.86777 0.92027 0.93912 0.96633 0.97115 1.04941 1.06855 1.08101 1.10590 1.22679 1.29488 1.33481 1.39688 22.38359 22.58708 22.63100 22.73334 31.46514 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 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 -13.96719 -9.91132 -9.89378 -9.88660 -9.88369 -0.81044 -0.71605 -0.63966 -0.56617 -0.49711 -0.44332 -0.40783 -0.38777 -0.37021 -0.36226 -0.32552 -0.31407 -0.30477 -0.21818 -0.17288 -0.00976 0.07442 0.10615 0.11865 0.12635 0.15078 0.15712 0.15883 0.16931 0.19186 0.20329 0.21111 0.25847 0.26043 0.26891 0.30226 0.30918 0.34724 0.35066 0.35253 0.39567 0.41461 0.43425 0.44289 0.51251 0.57728 0.60318 0.61334 0.67555 0.69969 0.86777 0.92027 0.93912 0.96633 0.97115 1.04941 1.06855 1.08101 1.10590 1.22679 1.29488 1.33481 1.39688 22.38359 22.58708 22.63100 22.73334 31.46514 0.59305 0.00000 0.00000 0.00001 0.00000 -0.11163 0.03490 -0.04247 0.02857 -0.00379 -0.00095 0.01221 0.00283 -0.00113 -0.00492 0.00952 -0.01381 0.00270 0.02197 0.03682 -0.01692 -0.05873 -0.02810 -0.00455 0.02521 0.00928 -0.00047 -0.01832 0.00741 -0.01323 0.00307 0.01052 -0.00449 -0.00155 -0.01262 0.01075 0.02424 -0.01326 -0.00386 -0.01562 0.00432 -0.00559 0.00116 -0.00418 -0.01658 -0.00244 0.01702 -0.01090 -0.00552 -0.01203 -0.01630 -0.02294 0.02037 -0.02294 0.10431 -0.00029 -0.02469 -0.01616 -0.00726 0.04294 0.04543 0.02050 -0.08432 -0.00729 -0.00874 -0.00379 -0.00287 -1.76118 0.44324 0.00006 0.00000 0.00006 0.00001 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3.097823 0.000000 5.341586 4.602599 3.283916 2.174753 1.107961 4.698201 5.393349 3.566988 2.600491 0.000000 5.029108 4.227821 2.706919 2.174683 1.104526 4.686280 4.756674 2.481896 3.138056 1.791220 0.000000 5.730171 4.611347 3.277711 2.173621 1.107781 4.692939 5.097836 3.560539 2.602888 1.776926 1.790135 0.000000 1.025873 2.109323 2.766722 3.581855 4.781045 2.498476 2.983126 3.166392 3.771339 5.006020 4.956429 5.702302 0.000000 1.025474 2.118659 2.907539 4.148445 5.303392 2.990814 2.379803 2.881816 4.592748 5.800839 5.214423 6.154732 1.693762 0.000000 17.6315406 2.0396994 1.9920440 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1176 NPrTT= 5803 LenC2= 1159 LenP2D= 4443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.088755984934 -212.137888053360 -0.049132068426 -212.239237551382 -0.101349498022 -212.241182102250 -0.001944550869 -212.242762398836 -0.001580296586 -212.242848239466 -0.000085840630 -212.242855104557 -0.000006865091 -212.242928463554 -0.000073358996 -212.242928490794 -0.000000027240 -212.242928489732 0.000000001061 -212.242928492789 -0.000000003056 -212.242928493095 -0.000000000306 -212.242928493112 -0.000000000017 -212.242928493114 -0.000000000002 -212.242928493 14 2.114310134917e+02 -8.333131056173e+02 2.395352553737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676815. IVT= 33402 IEndB= 33402 NGot= 2818572288 MDV= 2815785856 LenX= 2815785856 LenY= 2815780791 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44641807e-01 3.04998847e-01 1.39432838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013703465 0.007606734 -0.002313980 0.004301724 -0.005751339 0.004757501 -0.003003690 -0.008508372 -0.001049932 0.008640459 0.002954663 0.000299717 0.002391529 0.000677437 -0.001488409 0.001899839 -0.003721912 -0.004653692 -0.005793620 -0.005411067 0.004380195 -0.000885946 0.005222565 0.007739574 -0.001193070 -0.005607045 -0.007472722 0.006738251 0.004337904 -0.005294321 -0.000864004 0.003038492 0.005144970 0.008062199 -0.004308561 0.000334320 -0.000207854 0.005188500 -0.009928243 -0.006382352 0.004282001 0.009545022 0.013703465 0.005532391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -212.247532890794 -212.247624361312 -0.000091470519 -212.247624633698 -0.000000272386 -212.247625021964 -0.000000388266 -212.247655799098 -0.000030777134 -212.247655750156 0.000000048942 -212.247655833565 -0.000000083408 -212.247655837895 -0.000000004330 -212.247655838822 -0.000000000927 -212.247655838836 -0.000000000015 -212.247655838838 -0.000000000001 -212.247655839 11 2.110805564922e+02 -8.269505481319e+02 2.366102073212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676815. IVT= 33402 IEndB= 33402 NGot= 2818572288 MDV= 2815785856 LenX= 2815785856 LenY= 2815780791 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 -13.968095 -9.917539 -9.898614 -9.890923 -9.888807 -0.792966 -0.707765 -0.635418 -0.564142 -0.489302 -0.441752 -0.401532 -0.384971 -0.364958 -0.357440 -0.326003 -0.312473 -0.298714 -0.215324 -0.170121 -0.013700 0.073471 0.102032 0.120534 0.128618 0.143885 0.153661 0.157019 0.162938 0.191128 0.193589 0.208838 0.255081 0.263196 0.270823 0.301581 0.303438 0.336801 0.342884 0.350474 0.400647 0.408991 0.425715 0.437111 0.506028 0.564546 0.593758 0.596778 0.675875 0.697821 0.863933 0.920620 0.932729 0.951664 0.972482 1.041107 1.057227 1.065914 1.095042 1.209063 1.273122 1.313856 1.373903 22.378574 22.581475 22.620693 22.714027 31.454827 22.050274 15.959752 15.957774 15.956826 15.957189 1.766429 1.523032 1.482672 1.518784 1.177122 1.182861 1.214137 1.177515 1.134303 1.091219 1.165461 1.263627 1.135226 1.165577 1.660499 1.391487 1.083086 1.117019 1.014839 1.159991 1.161763 1.099034 0.919348 1.247337 1.120678 1.213192 1.409169 1.192261 1.306578 1.186281 1.144706 1.407464 2.047748 1.370009 1.332796 1.525093 1.711812 1.694165 1.876436 2.221001 2.325401 2.592192 2.735395 2.098406 2.092396 3.094201 3.066373 2.956700 3.236822 2.738460 2.665452 2.692156 2.531297 2.551006 2.788469 2.847340 2.705592 2.937169 57.404485 57.404954 57.383544 57.391192 80.074440 2.110805564922D+02 PT171.900S Mon May 1 18:46:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.496094 -0.489070 -0.193089 -0.180965 -0.729717 0.219563 0.221029 0.234442 0.229689 0.222585 0.221648 0.225022 0.258280 0.256677 0.00000 -0.79297 -0.70776 -0.63542 -0.56414 -0.48930 -0.44175 -0.40153 -0.38497 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15935 0.83118 0.83984 0.74283 1.10281 0.97810 0.98265 0.44651 0.24510 0.21142 1.17434 0.81431 0.73356 0.63667 0.84009 0.84549 0.94496 0.10987 0.11068 0.25280 1.17451 0.81416 0.76065 0.45103 0.89838 0.80343 0.86837 0.01483 0.23791 0.14775 1.17449 0.81422 0.75886 0.46559 0.89544 0.79596 0.87682 0.01285 0.21074 0.15363 1.17423 0.81438 0.72726 0.70554 0.88559 0.91304 0.92083 0.15723 0.20862 0.22185 0.51483 0.27187 0.51339 0.27199 0.51541 0.26323 0.51515 0.27020 0.50730 0.27165 0.51025 0.26861 0.50711 0.26972 0.50258 0.23201 0.50382 0.23014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.539787 -0.462762 -0.171024 -0.158599 -0.728574 0.213308 0.214626 0.221358 0.214648 0.221049 0.221142 0.223169 0.265407 0.266039 0.00000 4.76360014e-01 3.33977307e-01 2.00465899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2108 0.8489 0.5095 1.5640 -36.0274 -30.9949 -30.3896 -1.8207 -3.2032 1.0195 -3.5567 1.4757 2.0810 -1.8207 -3.2032 1.0195 22.1226 0.4466 -0.5431 -7.0252 4.7618 8.5397 -3.8121 1.0804 -1.3545 0.6980 -772.0796 -88.5375 -70.7960 -17.7002 -32.5764 -5.8585 -3.0489 -0.8640 0.1285 -116.5234 -122.2655 -22.7924 0.0380 -0.0854 -0.9457 0 -212.2476558 6.588E-9 9.364E-5 -2.644349,1.0971628,1.5471862,-1.3536747,-2.3815051,0.7579509 C01 [X(C4H9N1)] 0.47636 0.3339773 0.2004659 @ -0.000020868 -0.000365617 -0.000084865 -0.000167989 0.000030897 -0.000056295 -0.000002005 0.000123458 0.000049183 -0.000109780 -0.000109318 -0.000114398 0.000216350 0.000021503 -0.000011970 -0.000011158 -0.000009561 0.000085229 0.000034733 -0.000014818 0.000028159 0.000006109 -0.000035511 -0.000061232 0.000060840 0.000043772 0.000071120 -0.000042418 -0.000018354 0.000039663 0.000015128 -0.000015349 -0.000044416 -0.000030134 0.000024004 0.000029412 0.000054367 0.000173151 0.000027705 -0.000003174 0.000151744 0.000042705 62.0495 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000030447 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28823.inp" -scrdir="/scratch/" chk=000030447-Freq.chk nprocshared=8 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 000030447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 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 (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| 0.000323 0.000090 0.007407 0.002057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 167.0121253144 68 156 68 20 20 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 0.000000 1.485437 0.000000 2.530162 1.522250 0.000000 3.603112 2.552203 1.360003 0.000000 4.906709 3.973889 2.554387 1.512441 0.000000 2.115746 1.106752 2.159522 2.663549 4.175903 0.000000 2.097057 1.107435 2.173035 3.271983 4.609006 1.774064 0.000000 2.889583 2.238573 1.102416 2.128989 2.790580 3.127280 2.607852 0.000000 3.845174 2.759145 2.117414 1.102359 2.231396 2.403608 3.521631 3.097824 0.000000 5.341585 4.602598 3.283915 2.174752 1.107961 4.698201 5.393349 3.566988 2.600491 0.000000 5.029107 4.227820 2.706918 2.174682 1.104527 4.686280 4.756674 2.481896 3.138055 1.791220 0.000000 5.730171 4.611346 3.277711 2.173620 1.107780 4.692939 5.097836 3.560539 2.602888 1.776926 1.790134 0.000000 1.025873 2.109324 2.766721 3.581855 4.781045 2.498476 2.983125 3.166392 3.771339 5.006019 4.956428 5.702301 0.000000 1.025473 2.118659 2.907538 4.148445 5.303393 2.990813 2.379802 2.881815 4.592748 5.800838 5.214422 6.154732 1.693762 0.000000 C4H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,4,3,2,1/CRV:2.3,3.3/rA:14NCC3C3CHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s4;s5;s5;s5;s1;s1;/rC:;;;;;;;;;;;;;; 17.6315409 2.0396992 1.9920437 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= 1176 NPrTT= 5803 LenC2= 1159 LenP2D= 4443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.34D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.104418870465 -212.148827241178 -0.044408370714 -212.244093310112 -0.095266068934 -212.245881407272 -0.001788097160 -212.247510099309 -0.001628692037 -212.247603128977 -0.000093029668 -212.247610497859 -0.000007368883 -212.247639535319 -0.000029037460 -212.247639549116 -0.000000013796 -212.247639547310 0.000000001806 -212.247639551437 -0.000000004128 -212.247639551666 -0.000000000229 -212.247639551686 -0.000000000019 -212.247639551688 -0.000000000002 -212.247639552 14 2.110806583879e+02 -8.269507744355e+02 2.366103511816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676931. IVT= 33518 IEndB= 33518 NGot= 2818572288 MDV= 2815785740 LenX= 2815785740 LenY= 2815780675 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= 2346 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3654200. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.13D-15 2.22D-09 XBig12= 1.08D+02 6.40D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-15 2.22D-09 XBig12= 2.10D+01 1.45D+00. 42 vectors produced by pass 2 Test12= 2.13D-15 2.22D-09 XBig12= 3.62D-02 3.26D-02. 42 vectors produced by pass 3 Test12= 2.13D-15 2.22D-09 XBig12= 3.05D-06 3.47D-04. 13 vectors produced by pass 4 Test12= 2.13D-15 2.22D-09 XBig12= 6.97D-11 1.32D-06. 1 vectors produced by pass 5 Test12= 2.13D-15 2.22D-09 XBig12= 5.32D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 182 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.891 -3.408 42.280 5.990 -3.390 42.813 114.833 -12.324 65.309 18.269 -9.617 70.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT105.700S Mon May 1 18:47:19 2017 -13.96809 -9.91754 -9.89860 -9.89091 -9.88880 -0.79296 -0.70776 -0.63542 -0.56414 -0.48930 -0.44175 -0.40153 -0.38497 -0.36496 -0.35744 -0.32600 -0.31247 -0.29871 -0.21531 -0.17012 -0.01370 0.07347 0.10203 0.12054 0.12862 0.14389 0.15366 0.15702 0.16293 0.19112 0.19359 0.20884 0.25508 0.26320 0.27082 0.30159 0.30346 0.33681 0.34290 0.35048 0.40067 0.40901 0.42571 0.43712 0.50603 0.56455 0.59377 0.59679 0.67587 0.69782 0.86393 0.92063 0.93273 0.95167 0.97248 1.04111 1.05723 1.06592 1.09504 1.20906 1.27312 1.31387 1.37391 22.37859 22.58148 22.62070 22.71404 31.45483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.539767 -0.462789 -0.170987 -0.158575 -0.728611 0.213312 0.214626 0.221338 0.214640 0.221050 0.221151 0.223176 0.265403 0.266031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.008332 -0.034851 0.050352 0.056065 -0.063234 0.00000 -4.72351318e-01 -3.82337572e-01 9.65973009e-02 7.28912336e+01 -3.40834184e+00 4.22796852e+01 5.98990131e+00 -3.39025386e+00 4.28131127e+01 -17.8051 -8.6568 -0.0005 -0.0001 0.0005 24.4586 97.0771 168.5062 198.9149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.0332 168.4949 198.8933 220.6010 294.0544 416.5658 479.4125 634.4069 761.2081 859.3110 924.1106 975.0927 1043.0072 1047.9148 1059.6702 1093.6101 1169.6140 1278.1244 1289.8786 1329.0914 1339.3283 1392.8659 1456.1705 1462.0784 1472.0099 1641.4877 1680.5964 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