Gaussian 09 GINC-KIMIK2029 CBGUSER 000080223 EM64L-G09RevD.01 12-Jun-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 118.0697 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1868.inp" -scrdir="/scratch/" chk=000080223.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 000080223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 4 6 9 9 10 7 11 12 8 13 14 15 16 17 18 19 20 1.4311 1.4221 1.4327 1.4221 1.1603 1.4704 1.0971 1.5138 1.0943 1.0958 1.5138 1.0952 1.0956 1.0937 1.0951 1.095 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 9 1 1 1 7 7 11 2 2 2 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 2 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.8137 112.3502 110.838 109.4616 109.5499 107.8672 108.7544 110.3522 109.0144 111.5426 109.605 107.9371 109.7041 109.0082 109.0106 110.3439 109.6715 109.0651 109.7765 108.9603 110.987 110.6047 110.6265 108.7927 108.8297 106.884 110.9593 110.6129 110.6189 108.8194 108.8263 106.8896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 3 3 9 9 4 4 11 11 -1 -2 179.9645 estimate D2E/DX2|estimate D2E/DX2 179.9071 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 5 5 5 4 4 4 6 6 6 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 9 10 7 11 12 1 9 10 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 178.8511 59.9907 -61.1345 -179.9928 -60.8982 59.9205 60.1901 -179.9913 -60.298 -179.9976 -60.2477 59.7891 -179.5592 -58.7062 59.5264 59.1233 179.9764 -61.791 -59.5336 61.3195 179.5521 -179.8832 -59.0096 59.2303 59.5781 -179.5482 -61.3084 -59.7348 61.1389 179.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2798 LenP2D= 9861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.79D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00584 0.00597 0.01127 0.01379 0.01392 0.05068 0.05524 0.05573 0.05730 0.05733 0.05790 0.05799 0.05807 0.06127 0.06442 0.09388 0.10840 0.11231 0.12058 0.13211 0.13547 0.13587 0.15943 0.15996 0.16000 0.16003 0.16018 0.16436 0.21444 0.21972 0.22319 0.22501 0.24071 0.25041 0.30318 0.30993 0.33049 0.34030 0.34158 0.34215 0.34233 0.34234 0.34238 0.34288 0.34394 0.34490 0.34653 0.34772 0.36447 0.40545 0.41876 0.42603 1.24861 RFO step: Lambda=-7.08864873D-08. 1 2 0.00053438 0.00000038 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77341 2.80259 2.69839 2.81635 2.25224 2.81454 2.11808 2.88541 2.09706 2.10223 2.88246 2.08813 2.10149 2.08815 2.08534 2.08446 2.08849 2.08478 2.08466 1.97886 1.97251 1.90779 1.94184 1.89311 1.87815 1.94956 1.89391 1.86812 1.91053 1.90984 1.93729 1.94476 1.89304 1.85989 1.89748 1.89790 1.95582 1.94834 1.90266 1.92206 1.93471 1.92666 1.89459 1.89366 1.89118 1.92182 1.93521 1.92602 1.89605 1.89292 1.89084 3.09088 3.12274 -2.91377 1.29763 -0.78427 3.06018 -1.12189 0.95049 1.18038 -2.99181 -0.91480 3.07271 -1.09926 0.97016 3.13203 -1.05425 1.04142 1.04807 -3.13820 -1.04254 -1.06378 1.03313 3.12880 3.13397 -1.05030 1.04484 1.06049 -3.12378 -1.02864 -1.07941 1.01950 3.11464 0.00002 -0.00001 0.00004 -0.00002 0.00014 0.00003 0.00000 0.00003 0.00002 0.00002 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00003 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00018 0.00000 0.00002 -0.00001 0.00007 0.00001 0.00002 0.00004 0.00005 0.00004 0.00002 0.00001 0.00005 0.00005 0.00000 0.00000 0.00005 0.00000 0.00001 0.00009 0.00006 0.00010 -0.00004 -0.00006 0.00004 -0.00010 0.00005 0.00011 0.00001 0.00002 -0.00002 -0.00002 -0.00008 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00007 0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00004 -0.00044 -0.00039 0.00134 0.00124 0.00124 -0.00055 -0.00051 -0.00060 -0.00019 -0.00015 -0.00012 -0.00010 -0.00006 -0.00011 -0.00007 -0.00005 -0.00006 -0.00013 -0.00011 -0.00012 0.00001 0.00002 0.00001 -0.00011 -0.00010 -0.00009 -0.00015 -0.00014 -0.00013 -0.00005 -0.00004 -0.00003 -0.00011 -0.00013 0.00008 -0.00015 0.00005 0.00003 -0.00001 0.00006 0.00001 0.00003 0.00009 0.00000 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00016 0.00016 0.00008 0.00004 -0.00011 -0.00006 0.00024 -0.00018 -0.00002 0.00002 0.00008 0.00008 0.00002 -0.00018 -0.00001 0.00004 0.00001 0.00008 0.00002 -0.00014 -0.00007 -0.00005 0.00000 -0.00001 -0.00001 0.00014 -0.00002 -0.00007 -0.00004 0.00001 -0.00001 0.00014 0.00009 0.00004 -0.00031 -0.00031 -0.00005 -0.00032 -0.00022 -0.00038 0.00024 0.00029 0.00017 0.00011 0.00022 0.00009 -0.00011 -0.00021 -0.00006 -0.00018 -0.00027 -0.00012 -0.00001 -0.00011 0.00004 0.00000 -0.00005 0.00005 -0.00009 -0.00014 -0.00004 0.00002 -0.00003 0.00007 0.00007 -0.00013 0.00010 -0.00016 0.00012 0.00004 0.00001 0.00010 0.00006 0.00007 0.00011 0.00002 0.00009 0.00004 -0.00004 -0.00004 0.00003 -0.00004 -0.00003 0.00026 0.00022 0.00018 0.00000 -0.00017 -0.00002 0.00014 -0.00013 0.00009 0.00003 0.00010 0.00006 -0.00001 -0.00026 0.00003 0.00005 0.00005 0.00008 -0.00001 -0.00021 -0.00002 -0.00010 -0.00005 0.00000 -0.00002 0.00019 0.00000 -0.00009 -0.00009 0.00002 -0.00001 0.00018 -0.00035 -0.00034 0.00102 0.00093 0.00119 -0.00088 -0.00074 -0.00097 0.00004 0.00014 0.00005 0.00002 0.00016 -0.00002 -0.00018 -0.00025 -0.00011 -0.00030 -0.00038 -0.00024 -0.00001 -0.00008 0.00006 -0.00011 -0.00015 -0.00005 -0.00024 -0.00028 -0.00017 -0.00003 -0.00007 0.00004 2.77348 2.80247 2.69849 2.81619 2.25236 2.81458 2.11809 2.88551 2.09712 2.10230 2.88257 2.08814 2.10158 2.08819 2.08530 2.08442 2.08852 2.08475 2.08463 1.97912 1.97273 1.90797 1.94184 1.89294 1.87813 1.94970 1.89379 1.86821 1.91056 1.90994 1.93735 1.94475 1.89278 1.85992 1.89753 1.89795 1.95591 1.94833 1.90245 1.92203 1.93462 1.92661 1.89459 1.89365 1.89137 1.92182 1.93512 1.92593 1.89607 1.89292 1.89102 3.09053 3.12240 -2.91275 1.29856 -0.78308 3.05930 -1.12263 0.94951 1.18043 -2.99167 -0.91475 3.07272 -1.09910 0.97013 3.13185 -1.05450 1.04131 1.04777 -3.13858 -1.04277 -1.06378 1.03305 3.12886 3.13386 -1.05046 1.04479 1.06025 -3.12406 -1.02881 -1.07944 1.01943 3.11468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000023 0.001566 0.000534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.558400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 4 6 9 9 10 7 11 12 8 13 14 15 16 17 18 19 20 1.4676 1.4831 1.4279 1.4904 1.1918 1.4894 1.1208 1.5269 1.1097 1.1125 1.5253 1.105 1.1121 1.105 1.1035 1.103 1.1052 1.1032 1.1032 -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 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 4 4 1 1 1 2 2 9 1 1 1 7 7 11 2 2 2 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 2 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 113.3805 113.0165 109.3086 111.2594 108.4671 107.61 111.7016 108.5133 107.0355 109.4652 109.4258 110.9987 111.4263 108.4632 106.5639 108.7175 108.7415 112.0603 111.6316 109.0143 110.1258 110.8509 110.3896 108.5518 108.4989 108.3569 110.1124 110.8794 110.3527 108.6359 108.4565 108.3373 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 3 9 4 11 -1 177.0945 -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 5 5 5 4 4 4 6 6 6 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 9 10 7 11 12 1 9 10 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -166.9468 74.3487 -44.9354 175.3354 -64.2797 54.4589 67.631 -171.4182 -52.4141 176.053 -62.983 55.5859 179.4519 -60.4041 59.6688 60.0501 -179.8059 -59.733 -60.9499 59.1942 179.2671 179.5632 -60.178 59.8647 60.7618 -178.9794 -58.9366 -61.8458 58.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.357889 0.000000 3.387972 3.360161 0.000000 1.431120 1.432743 2.630743 0.000000 1.422123 3.637620 3.576188 2.376720 0.000000 2.816585 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0.01382 0.07799 -0.09925 0.15938 0.19027 -0.06271 -0.11533 0.39425 0.23112 0.52611 -0.75962 0.55159 0.39468 0.35305 -0.18274 0.11417 0.14451 0.17140 -0.45557 0.42105 -0.17811 0.07180 0.12324 0.00785 -0.01185 0.01115 0.00791 0.00087 0.00941 -0.00098 0.00121 -0.00513 0.00001 0.00012 -0.00007 0.00038 0.00009 0.00069 0.00029 0.00011 0.00383 -0.00479 0.00041 0.00359 -0.00222 -0.00336 0.00875 -0.00274 -0.02443 0.01860 -0.00795 0.01247 -0.02971 0.03607 0.04322 -0.03682 -0.00394 -0.08609 -0.03800 0.09886 0.10264 -0.01728 0.02120 0.00475 -0.06512 -0.05080 0.07605 0.02623 -0.02303 -0.00702 0.27629 0.23490 -0.77997 -0.08569 0.22397 -0.03988 -0.19897 0.48433 0.40747 -0.10806 0.44234 1.38222 1.06481 -0.70383 -0.26005 -0.62236 0.63489 -0.04095 0.19926 -0.05665 -0.10085 -0.02439 0.28754 -0.01413 0.57330 -0.23849 -0.12058 -0.20900 -0.12053 0.03225 -0.15740 -0.53120 0.20753 -0.25102 -0.83853 -0.29937 0.01896 -0.04751 -0.36684 -0.06001 -0.29250 -0.32790 -0.86461 0.06100 0.11645 -0.11503 -0.78723 0.45917 0.54040 -0.90989 -0.46169 -0.88749 1.28717 -1.05055 -0.85510 -0.58861 0.54304 -0.00135 0.29102 -0.29675 0.19120 -0.11904 0.07723 -0.04012 -0.11386 -0.04693 0.05847 -0.06222 -0.05525 -0.00836 -0.12723 0.00604 0.00160 0.00149 0.00003 0.00007 0.00001 -0.00004 0.00002 -0.00015 -0.00018 0.00000 -0.00037 0.00205 0.00432 -0.00100 -0.03429 -0.05074 0.06730 -0.01064 -0.09913 0.02906 0.01563 0.03391 0.03841 -0.09782 0.02829 -0.02989 -0.03253 -0.14689 0.05540 -0.10899 -0.14932 0.03016 -0.07704 -0.02330 -0.02953 0.01384 -0.03317 0.01448 0.01228 0.02167 0.00259 0.01359 -0.02877 0.05115 -0.00885 -0.00130 -0.02325 0.03192 -0.05206 -0.04883 -0.06541 -0.07128 -0.07165 -0.02169 -0.02113 -0.03307 0.07234 -0.01733 -0.01702 0.04564 0.06345 -0.02873 0.04360 -0.01654 0.02459 -0.02335 0.01710 -0.00305 -0.00293 0.00854 0.00886 -0.02491 0.01880 -0.02387 -0.06177 -0.02214 -0.00626 -0.05704 -0.10458 0.01177 0.13726 -0.17285 0.04713 -0.00216 -0.05384 0.11848 0.16877 -0.10718 -0.29308 0.26585 -0.18057 0.19167 0.60111 -0.90386 0.48516 0.10714 0.04868 0.19651 0.12032 0.13572 -0.42621 0.46904 -0.18333 0.09045 0.10446 0.00836 -0.01211 0.01108 0.00740 0.00064 0.00935 -0.00077 0.00204 -0.00430 -0.00011 0.00013 -0.00003 0.00048 -0.00002 0.00057 0.00038 0.00006 0.00381 -0.00101 -0.00518 0.00160 -0.00115 -0.00554 0.00599 0.00211 -0.03073 0.01062 0.01102 0.00439 0.01709 -0.04643 0.02092 -0.02225 -0.02316 -0.10215 0.03476 -0.06845 -0.10633 0.01918 -0.06227 -0.01434 -0.03523 0.02379 -0.07913 0.02513 0.07025 0.10996 0.32889 0.20911 -0.66551 0.21582 0.30637 -0.05113 -0.11060 0.54099 -0.64076 -0.85551 -0.87904 -0.79946 -0.87682 0.09381 -0.68565 -0.19719 0.98366 -0.11675 0.16728 0.02675 0.02432 -0.01202 0.30592 -0.27263 0.51466 -0.16875 -0.23343 -0.08420 -0.11779 -0.11677 0.00104 -0.08132 0.45028 -0.27741 -0.87101 -0.12154 -0.04880 -0.27001 -0.20174 -0.18127 -0.24209 -0.36270 -0.91771 0.00912 -0.03583 -0.18783 -0.74724 0.39559 0.73429 -0.78009 0.28463 -0.12700 -1.17370 1.58636 -1.03611 -0.38583 0.17955 -0.08113 0.06501 0.07017 0.09802 -0.29442 0.09500 -0.07001 -0.06617 -0.04589 0.06409 -0.06257 -0.04964 -0.00742 -0.12576 0.00239 0.00309 0.00059 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 N 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 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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 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 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 N 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85939 0.94242 0.89995 1.01979 1.15082 1.27664 0.18711 0.34900 0.41575 1.13235 0.85934 0.94704 0.90005 0.99179 1.14259 1.30230 0.19655 0.32808 0.43623 1.16041 0.82960 0.95304 0.73781 0.86991 1.01669 0.84028 0.20151 0.15878 0.20389 1.17445 0.81405 0.76151 0.50901 0.77514 0.80488 0.95305 -0.00871 0.04161 0.12055 1.17431 0.81426 0.74748 0.58033 0.73412 0.95877 0.93617 0.01699 0.12593 0.15044 1.17432 0.81424 0.74835 0.57295 0.87828 0.79980 0.94764 0.05238 0.09402 0.14908 1.17419 0.81434 0.72778 0.67160 0.91915 0.89099 0.92662 0.19161 0.15502 0.21015 1.17419 0.81433 0.72752 0.67350 0.87346 0.93309 0.93022 0.13194 0.21160 0.21885 1.17459 0.81367 0.78803 0.30544 0.83045 0.91338 0.80211 0.20151 0.14587 0.19697 0.51764 0.27333 0.52023 0.25570 0.52226 0.28305 0.51838 0.24822 0.52314 0.29236 0.51167 0.27420 0.51262 0.26118 0.51151 0.25107 0.51203 0.27707 0.51256 0.25939 0.51163 0.25181 0.0948 3.7276 2.4354 4.4536 -48.2937 -63.5148 -53.2001 -2.4801 -0.2974 -1.3129 6.7091 -8.5119 1.8028 -2.4801 -0.2974 -1.3129 -2.8635 12.8955 -0.4190 11.2746 11.5262 0.9302 -0.7274 -6.0270 3.4717 1.1142 -1348.6068 -752.5387 -105.7932 5.4444 -0.3714 -25.8053 -7.6591 1.3608 1.8078 -353.5048 -254.0965 -132.7392 -0.6067 -3.2091 2.7739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.361944 0.000000 3.477049 3.422267 0.000000 1.467623 1.427928 2.680264 0.000000 1.483068 3.692655 3.890775 2.465948 0.000000 2.929771 1.490350 4.846731 2.433986 4.174177 0.000000 2.420273 4.759601 5.185426 3.765695 1.526894 5.006257 0.000000 4.293110 2.417423 5.756889 3.723774 5.635203 1.525331 6.391889 0.000000 2.440769 2.354591 1.191833 1.489391 3.082286 3.715573 4.435834 4.752963 0.000000 2.110054 2.116338 3.207369 1.120841 2.597735 2.665446 3.999376 4.043571 2.129485 0.000000 2.127869 4.105427 3.298556 2.759822 1.109716 4.886272 2.185693 6.296362 2.799216 2.953928 0.000000 2.129429 3.921231 4.329258 2.683987 1.112453 4.184372 2.193164 5.706303 3.467527 2.328180 1.803038 0.000000 2.605636 2.121104 5.259056 2.710827 3.800614 1.104990 4.326800 2.194017 4.097985 3.028067 4.666496 3.906014 0.000000 3.310171 2.126698 5.107212 2.657166 4.269941 1.112062 5.218635 2.194067 3.972713 2.399006 4.998375 3.987330 1.805102 0.000000 3.393010 5.728963 5.783702 4.613310 2.171064 5.981102 1.105001 7.410259 5.153377 4.686840 2.527546 2.541194 5.331883 6.072115 0.000000 2.678031 4.802389 5.893880 4.034113 2.179132 4.717889 1.103513 6.050703 4.994958 4.201613 3.105417 2.540194 3.879287 4.912839 1.792955 0.000000 2.664808 4.937140 5.176083 4.070205 2.172948 5.331847 1.103047 6.591371 4.545348 4.562574 2.528514 3.107066 4.627061 5.744724 1.791983 1.789175 0.000000 4.994178 3.393008 6.785490 4.576851 6.248770 2.169654 6.869759 1.105179 5.735279 4.753020 7.025261 6.220824 2.543951 2.548309 7.861372 6.367421 7.136409 0.000000 4.868848 2.670224 5.687664 3.992350 6.177221 2.177894 7.114496 1.103220 4.799248 4.217957 6.716356 6.185266 3.109266 2.537051 8.101386 6.877243 7.339222 1.793809 0.000000 4.419050 2.659672 5.816310 4.022085 5.860516 2.171186 6.490263 1.103154 4.895874 4.596664 6.469708 6.129218 2.535057 3.107009 7.563214 6.184635 6.505046 1.791736 1.788804 0.000000 1.8120216 0.9936645 0.6732125 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2791 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.02D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.613210314438 -439.624183553366 -0.010973238928 -439.742262397658 -0.118078844292 -439.752798701445 -0.010536303787 -439.803294980934 -0.050496279489 -439.805198963281 -0.001903982347 -439.805239917707 -0.000040954426 -439.805243123353 -0.000003205646 -439.805238456078 0.000004667275 -439.805238408042 0.000000048036 -439.805238538783 -0.000000130741 -439.805238543014 -0.000000004231 -439.805238562583 -0.000000019569 -439.805238562812 -0.000000000229 -439.805238562814 -0.000000000001 -439.805238562815 -0.000000000002 -439.805238563 16 4.383038640635e+02 -1.927222085803e+03 5.991433506372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21043925. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73036261e-02 1.46654731e+00 9.58146183e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019790673 0.012532432 -0.017825750 -0.016229826 -0.024896668 -0.013214740 -0.031475846 -0.058782925 -0.017915068 0.011220393 -0.007846163 -0.004787063 -0.025394734 0.008991946 0.005615452 0.016710251 0.025831900 0.002204209 0.004525522 0.006662553 -0.004149153 0.002638195 -0.008378243 -0.002823282 0.031830180 0.042721471 0.017322404 -0.003511368 0.000372403 0.014990398 -0.002593715 -0.011189446 -0.000523519 -0.001915383 -0.001453378 0.011698058 -0.005377382 0.005891330 -0.000643290 -0.000902859 0.003147305 0.011991227 -0.006045025 -0.000229811 0.002299873 0.001718605 0.005780643 0.002569465 -0.001110184 -0.001697714 -0.005749869 0.002746855 0.005749021 0.001729691 0.003912696 -0.004139348 0.003263872 -0.000537047 0.000932691 -0.006052915 0.058782925 0.014658984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.816071655569 -439.816113676329 -0.000042020760 -439.816113099965 0.000000576364 -439.816113973058 -0.000000873093 -439.816114072562 -0.000000099504 -439.816114125455 -0.000000052893 -439.816114126893 -0.000000001438 -439.816114126987 -0.000000000094 -439.816114126986 0.000000000000 -439.816114127 9 4.376493290827e+02 -1.908447174941e+03 5.902806962253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21042534. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -18.791865 -18.787239 -14.029804 -10.046896 -9.961475 -9.957619 -9.956873 -9.898940 -9.895267 -0.991603 -0.933072 -0.846847 -0.722918 -0.692042 -0.646217 -0.570063 -0.562655 -0.500456 -0.478152 -0.473836 -0.427145 -0.417571 -0.370472 -0.360560 -0.354217 -0.347797 -0.332465 -0.325314 -0.319179 -0.312555 -0.308711 -0.295056 -0.289086 -0.241084 -0.235157 -0.041835 -0.032244 0.050562 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1.981309 1.867766 1.588276 2.131354 1.985395 1.182982 1.378575 1.227618 1.566869 1.422960 1.485137 1.307415 1.186599 1.138000 0.972355 1.369742 1.229541 1.398511 1.690661 1.701756 1.746896 1.406423 1.385624 1.421671 1.538012 1.360506 1.289898 1.388784 1.311007 1.473526 1.967727 2.100918 1.978913 1.740612 1.531286 1.639275 2.358766 2.275253 1.588175 2.140922 2.062387 2.342937 2.719381 2.710343 2.738885 3.620359 2.877852 2.951508 2.947427 2.996296 2.941322 2.991143 2.984398 2.846622 2.608996 2.562656 2.572479 2.581272 2.636913 2.672369 2.779099 3.148664 2.825766 2.767274 2.661091 3.874797 5.208928 5.230962 57.406436 57.404855 57.410898 57.388379 57.381873 57.383007 80.060525 105.846068 105.846786 4.376493290827D+02 PT708.100S 2017-06-12T01:15:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.233199 -0.236314 0.028089 0.054467 -0.238798 -0.231054 -0.681436 -0.688696 -0.172023 0.209025 0.224066 0.194695 0.233394 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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 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 -18.79187 -18.78724 -14.02980 -10.04690 -9.96147 -9.95762 -9.95687 -9.89894 -9.89527 -0.99160 -0.93307 -0.84685 -0.72292 -0.69204 -0.64622 -0.57006 -0.56265 -0.50046 -0.47815 -0.47384 -0.42715 -0.41757 -0.37047 -0.36056 -0.35422 -0.34780 -0.33246 -0.32531 -0.31918 -0.31256 -0.30871 -0.29506 -0.28909 -0.24108 -0.23516 -0.04183 -0.03224 0.05056 0.07030 0.07582 0.08759 0.09402 0.10686 0.11580 0.12650 0.14168 0.14811 0.15942 0.16678 0.17463 0.17571 0.17639 0.18589 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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 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 N 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 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13246 0.85928 0.94992 0.92054 1.02945 1.15216 1.21349 0.23015 0.36290 0.40446 1.13243 0.85927 0.95154 0.91413 0.99830 1.13166 1.27422 0.21246 0.34444 0.43152 1.16048 0.82957 0.95813 0.75694 0.84982 1.01728 0.82823 0.21546 0.16745 0.21820 1.17451 0.81408 0.75838 0.52671 0.76472 0.80566 0.93340 -0.01202 0.04638 0.12195 1.17443 0.81424 0.74778 0.60537 0.74482 0.93760 0.89454 0.04943 0.12960 0.13730 1.17445 0.81421 0.74936 0.60302 0.86540 0.78047 0.92657 0.05568 0.10448 0.14858 1.17422 0.81437 0.72736 0.67921 0.91415 0.88464 0.91986 0.19234 0.15638 0.20467 1.17422 0.81436 0.72693 0.68269 0.86352 0.92828 0.92835 0.12715 0.20928 0.22006 1.17466 0.81373 0.79305 0.31882 0.80982 0.91019 0.78317 0.20689 0.12632 0.20510 0.50824 0.29878 0.51403 0.26415 0.51494 0.29412 0.51329 0.25115 0.51528 0.29707 0.50735 0.28248 0.50877 0.26547 0.50786 0.25270 0.50744 0.28493 0.50855 0.26088 0.50779 0.25352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.254803 -0.249968 -0.001559 0.066227 -0.235131 -0.222199 -0.667188 -0.674836 -0.141755 0.192979 0.221815 0.190940 0.235561 0.187647 0.210171 0.225757 0.239439 0.207635 0.230572 0.238698 0.00000 9.46619326e-02 1.67728341e+00 1.09743959e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2406 4.2632 2.7894 5.1004 -47.3194 -64.3098 -53.8704 -2.3343 -0.3077 -1.0581 7.8471 -9.1432 1.2961 -2.3343 -0.3077 -1.0581 -2.7315 28.5879 4.3854 10.9447 13.7157 2.9617 -1.0618 -3.7366 5.1862 0.5756 -1340.0359 -863.3654 -107.8885 11.4579 -1.4271 -26.4428 -11.1080 0.1374 0.1025 -362.7115 -252.6153 -146.3658 -1.0595 -3.2102 4.7602 0 -439.8161141 8.278E-9 3.357E-5 5.8341412,-6.7977733,0.9636321,-1.735519,-0.2287495,-0.7867065 C01 [X(C6H11N1O2)] 0.0946619 1.6772834 1.0974396 @ -0.000049931 -0.000023393 0.000041033 0.000039502 0.000034114 0.000012606 -0.000060665 -0.000121303 -0.000024555 0.000014191 0.000029047 -0.000028910 0.000048696 0.000031041 -0.000060569 -0.000010365 -0.000049085 -0.000044133 0.000001469 0.000046218 -0.000044962 0.000053082 -0.000030580 -0.000025683 0.000072169 0.000082201 0.000015669 -0.000022515 -0.000003281 0.000003147 -0.000006458 -0.000019415 0.000015568 -0.000013106 -0.000017895 0.000024046 -0.000010058 0.000008864 0.000019058 -0.000007742 0.000013830 0.000024379 -0.000016760 0.000000487 0.000002174 -0.000006599 -0.000017504 0.000020391 -0.000005089 -0.000013668 0.000017173 0.000005864 0.000013924 0.000005442 -0.000014061 0.000017003 0.000015010 -0.000011624 0.000019395 0.000013115 118.0697 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000080223 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16518.inp" -scrdir="/scratch/" chk=000080223-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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| 0.000112 0.000041 0.010736 0.003183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.473532e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.7010134045 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.361944 0.000000 3.477049 3.422268 0.000000 1.467624 1.427928 2.680264 0.000000 1.483068 3.692655 3.890776 2.465949 0.000000 2.929771 1.490350 4.846732 2.433987 4.174177 0.000000 2.420273 4.759601 5.185426 3.765696 1.526894 5.006257 0.000000 4.293109 2.417422 5.756889 3.723774 5.635203 1.525331 6.391888 0.000000 2.440770 2.354592 1.191834 1.489391 3.082286 3.715574 4.435834 4.752962 0.000000 2.110054 2.116339 3.207369 1.120841 2.597734 2.665446 3.999376 4.043571 2.129485 0.000000 2.127868 4.105426 3.298555 2.759821 1.109716 4.886272 2.185693 6.296361 2.799216 2.953928 0.000000 2.129430 3.921231 4.329258 2.683987 1.112452 4.184372 2.193164 5.706303 3.467527 2.328179 1.803038 0.000000 2.605636 2.121103 5.259056 2.710827 3.800614 1.104990 4.326800 2.194016 4.097985 3.028067 4.666496 3.906015 0.000000 3.310172 2.126698 5.107212 2.657165 4.269940 1.112062 5.218635 2.194067 3.972713 2.399006 4.998374 3.987330 1.805101 0.000000 3.393010 5.728963 5.783702 4.613310 2.171063 5.981102 1.105001 7.410258 5.153377 4.686840 2.527546 2.541194 5.331882 6.072115 0.000000 2.678030 4.802388 5.893880 4.034113 2.179131 4.717889 1.103512 6.050703 4.994958 4.201613 3.105416 2.540194 3.879288 4.912839 1.792955 0.000000 2.664807 4.937139 5.176083 4.070205 2.172948 5.331847 1.103047 6.591371 4.545348 4.562574 2.528514 3.107067 4.627061 5.744724 1.791983 1.789175 0.000000 4.994178 3.393007 6.785491 4.576851 6.248770 2.169653 6.869758 1.105180 5.735279 4.753020 7.025261 6.220824 2.543951 2.548309 7.861371 6.367421 7.136408 0.000000 4.868848 2.670224 5.687664 3.992350 6.177221 2.177894 7.114496 1.103220 4.799247 4.217957 6.716355 6.185266 3.109266 2.537052 8.101386 6.877243 7.339222 1.793809 0.000000 4.419050 2.659672 5.816310 4.022085 5.860516 2.171186 6.490262 1.103154 4.895874 4.596664 6.469707 6.129218 2.535057 3.107010 7.563214 6.184634 6.505046 1.791737 1.788804 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.2,7.1/rA:20OON1CCCCCC2HHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.8120211 0.9936646 0.6732125 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= 2926 NPrTT= 14757 LenC2= 2791 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.02D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.632774674561 -439.627351072183 0.005423602378 -439.743734236321 -0.116383164138 -439.767701555858 -0.023967319537 -439.813380945154 -0.045679389296 -439.816003288705 -0.002622343551 -439.816072447330 -0.000069158625 -439.816076732559 -0.000004285229 -439.816078561773 -0.000001829214 -439.816116022197 -0.000037460424 -439.816116062512 -0.000000040315 -439.816116064756 -0.000000002243 -439.816116106267 -0.000000041511 -439.816116113265 -0.000000006998 -439.816116113687 -0.000000000422 -439.816116113697 -0.000000000010 -439.816116113700 -0.000000000004 -439.816116114 17 4.376492786606e+02 -1.908447017035e+03 5.902806088559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21042722. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21037707. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 9.81D+01 4.06D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 4.16D+01 1.08D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.40D-01 5.17D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 3.69D-05 6.99D-04. 29 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 3.01D-09 1.64D-05. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 1.17D-13 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.404 4.460 86.161 -0.198 -2.205 58.830 121.447 15.027 148.355 -1.043 -8.487 95.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.600S 2017-06-12T01:17:11.000+02:00 -18.79187 -18.78725 -14.02980 -10.04689 -9.96148 -9.95762 -9.95687 -9.89894 -9.89527 -0.99160 -0.93308 -0.84684 -0.72292 -0.69204 -0.64622 -0.57006 -0.56266 -0.50045 -0.47815 -0.47384 -0.42715 -0.41757 -0.37048 -0.36056 -0.35422 -0.34780 -0.33247 -0.32532 -0.31918 -0.31255 -0.30871 -0.29506 -0.28909 -0.24109 -0.23516 -0.04183 -0.03224 0.05056 0.07030 0.07582 0.08758 0.09401 0.10686 0.11580 0.12650 0.14168 0.14811 0.15942 0.16678 0.17463 0.17571 0.17638 0.18589 0.19254 0.20358 0.21845 0.25805 0.26280 0.27020 0.27594 0.28422 0.28597 0.29578 0.31007 0.33305 0.33915 0.34516 0.36953 0.39922 0.43075 0.43922 0.44914 0.46607 0.49121 0.59500 0.60945 0.65386 0.74279 0.76632 0.80556 0.83151 0.83987 0.84997 0.89570 0.90414 0.91795 0.95912 0.96276 1.00445 1.05354 1.06721 1.07331 1.07580 1.08493 1.09193 1.14111 1.16073 1.22163 1.24269 1.26329 1.32146 1.66237 1.77205 22.37992 22.49323 22.51405 22.57265 22.61128 22.62103 31.47297 41.49583 41.54043 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 O O N C C C C C C H H H H H H H H H H H -0.254810 -0.250005 -0.001577 0.066317 -0.235164 -0.222212 -0.667215 -0.674865 -0.141698 0.192945 0.221810 0.190929 0.235583 0.187647 0.210183 0.225768 0.239443 0.207636 0.230579 0.238706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.254810 -0.250005 -0.001577 0.259262 0.177575 0.201018 0.008180 0.002056 -0.141698 0.00000 1.41277301e-02 -1.67632589e+00 1.10305869e+00 8.94037510e+01 4.46015966e+00 8.61614269e+01 -1.97590751e-01 -2.20478648e+00 5.88296191e+01 -7.9164 -5.5213 -0.0010 -0.0008 0.0006 11.8785 46.0293 55.3490 63.6566 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 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 45.9370 55.3428 63.6545 90.7319 116.3241 183.9200 215.9465 238.4355 241.5628 294.9887 328.8512 394.3283 460.5705 567.4416 591.8977 811.5017 816.7506 833.3415 860.0018 923.3102 947.5126 1021.2786 1033.8134 1075.9773 1118.4434 1118.9431 1134.4487 1138.6041 1246.5615 1256.9425 1295.2909 1307.2789 1367.0196 1377.8944 1397.4614 1399.4719 1459.7708 1459.9188 1477.9336 1479.3151 1489.9693 1491.1839 2200.3754 2855.9594 2937.2510 2949.2758 2997.7119 2998.0327 2999.0291 3047.9702 3095.3408 3095.8673 3106.1893 3107.8901 2.0809 3.5462 1.6767 3.3770 5.4501 3.0052 2.4566 1.3465 1.5041 4.2561 4.0489 3.8294 7.3331 5.4741 6.0351 1.1064 1.1330 3.0169 3.2007 4.7606 5.9777 2.6130 3.1363 4.5132 2.1812 2.2207 1.4672 1.4727 1.1620 1.1389 1.1224 1.2413 1.3326 1.2875 1.2607 1.2877 1.0400 1.0400 1.0527 1.0517 1.0771 1.0785 12.6190 1.0799 1.0582 1.0646 1.0375 1.0389 1.0994 1.0979 1.0988 1.0992 1.1012 1.1015 0.0026 0.0064 0.0040 0.0164 0.0435 0.0599 0.0675 0.0451 0.0517 0.2182 0.2580 0.3508 0.9165 1.0385 1.2457 0.4293 0.4453 1.2344 1.3947 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