Gaussian 09 GINC-KIMIK2063 CBGUSER 000208194 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15629.inp" -scrdir="/scratch/" chk=000208194.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 5 12 3 12 4 5 6 7 8 9 13 10 14 15 16 17 11 18 11 19 20 21 1.4032 1.4106 1.4218 1.3182 1.4608 1.3863 1.4054 1.4068 1.4643 1.3974 1.0873 1.3958 1.0916 1.1034 1.1036 1.1033 1.3979 1.0886 1.3993 1.089 1.088 1.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 2 2 4 3 3 6 1 1 3 4 4 9 4 4 10 5 5 5 15 15 16 6 6 11 7 7 11 9 9 10 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 4 5 5 6 7 7 3 8 8 9 13 13 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 2 21 21 104.8259 106.5386 121.6708 108.1612 130.1654 120.3295 120.0179 119.6525 108.1639 114.9738 136.857 119.9432 120.2885 119.7621 119.9796 119.6017 120.4169 111.3866 111.6896 111.5613 107.441 107.6692 106.8479 120.2894 119.7637 119.9464 120.2655 119.7865 119.948 119.8653 120.1001 120.0341 112.3097 114.4844 133.2058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 12 12 3 3 2 2 5 5 2 2 4 4 3 3 7 7 3 3 6 6 1 1 1 3 3 3 4 4 13 13 4 4 14 14 6 6 18 18 7 7 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 12 12 3 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 8 2 21 4 5 1 21 6 7 6 7 1 8 1 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 -0.0264 179.2762 -0.1435 179.8061 -179.7308 -0.2571 0.2478 -179.6893 -151.1133 28.9997 29.5411 -150.3459 0.1717 -178.9037 179.5856 0.5101 -179.1618 1.7415 0.7257 -178.371 179.2205 -1.2763 -0.6673 178.8359 -142.8636 -22.7193 96.789 36.1673 156.3116 -84.1801 -0.2441 -179.9991 178.8574 -0.8977 0.1264 -179.9834 -179.3726 0.5175 -0.2995 179.9639 179.4551 -0.2815 0.3584 -179.9048 -179.5315 0.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3885 LenP2D= 13853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.59D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00548 0.01635 0.01852 0.01894 0.02031 0.02069 0.02088 0.02109 0.02115 0.02124 0.02132 0.02252 0.02303 0.04209 0.05809 0.07276 0.07637 0.11412 0.14022 0.15494 0.15995 0.16004 0.16007 0.16038 0.16076 0.16369 0.18872 0.21988 0.22058 0.23689 0.24010 0.25063 0.29919 0.32599 0.33274 0.33345 0.33741 0.34657 0.34753 0.34938 0.34991 0.35076 0.36162 0.37047 0.37288 0.38772 0.39460 0.41490 0.42272 0.44340 0.45389 0.45575 0.45997 0.48569 0.50848 0.59727 RFO step: Lambda=-5.96284685D-10. 1 2 0.00135038 0.00000094 0.00000076 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.68937 2.66557 2.70655 2.48795 2.78237 2.63602 2.68964 2.68967 2.82421 2.66636 2.06708 2.66306 2.06777 2.08975 2.08259 2.08888 2.67212 2.07103 2.67440 2.07075 2.07041 2.05079 1.82403 1.84643 2.09940 1.89893 2.28486 2.13959 2.07462 2.06897 1.87407 2.02230 2.38681 2.10455 2.10338 2.07525 2.10651 2.06354 2.11314 1.94938 1.91528 1.94543 1.88488 1.87980 1.88688 2.10192 2.08729 2.09397 2.10088 2.08838 2.09393 2.08354 2.09893 2.10072 1.98132 2.04134 2.26052 0.00115 -3.13668 -0.00010 3.14146 3.14118 0.00168 -0.00096 3.14066 3.10113 -0.03910 -0.04308 3.09987 -0.00176 3.13489 -3.14097 -0.00431 3.13983 -0.00650 -0.00312 3.13373 -3.13999 0.00228 0.00291 -3.13801 -2.03835 0.05137 2.14109 1.10847 -3.08498 -0.99527 0.00114 3.14101 -3.13579 0.00408 -0.00071 3.14116 3.14018 -0.00113 0.00110 3.14121 -3.13876 0.00135 -0.00132 -3.14143 3.13999 -0.00012 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00008 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00018 -0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00004 -0.00152 -0.00147 -0.00161 -0.00156 -0.00007 -0.00025 0.00001 -0.00017 -0.00006 -0.00024 -0.00011 -0.00029 0.00005 0.00008 0.00010 0.00013 0.00193 0.00193 0.00193 0.00212 0.00212 0.00212 0.00004 -0.00003 0.00022 0.00015 -0.00002 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00011 0.00006 -0.00005 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00000 -0.00008 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00018 0.00000 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00154 -0.00149 -0.00163 -0.00158 -0.00007 -0.00025 0.00001 -0.00017 -0.00007 -0.00025 -0.00012 -0.00030 0.00006 0.00008 0.00011 0.00013 0.00195 0.00195 0.00195 0.00214 0.00214 0.00214 0.00004 -0.00002 0.00022 0.00016 -0.00003 -0.00002 -0.00005 -0.00004 0.00005 -0.00001 0.00011 0.00006 -0.00005 0.00000 -0.00006 0.00000 2.68937 2.66555 2.70656 2.48796 2.78237 2.63603 2.68964 2.68968 2.82421 2.66636 2.06708 2.66306 2.06776 2.08977 2.08258 2.08886 2.67212 2.07103 2.67440 2.07075 2.07041 2.05080 1.82404 1.84643 2.09939 1.89892 2.28487 2.13960 2.07462 2.06896 1.87407 2.02230 2.38681 2.10455 2.10339 2.07524 2.10651 2.06354 2.11314 1.94946 1.91528 1.94535 1.88484 1.87979 1.88692 2.10192 2.08729 2.09397 2.10088 2.08838 2.09393 2.08354 2.09893 2.10072 1.98132 2.04135 2.26051 0.00120 -3.13650 -0.00011 3.14146 3.14118 0.00175 -0.00100 3.14063 3.09959 -0.04059 -0.04472 3.09829 -0.00183 3.13464 -3.14095 -0.00448 3.13976 -0.00675 -0.00324 3.13343 -3.13993 0.00236 0.00302 -3.13788 -2.03641 0.05332 2.14304 1.11061 -3.08284 -0.99313 0.00119 3.14099 -3.13556 0.00424 -0.00074 3.14114 3.14014 -0.00117 0.00115 3.14121 -3.13864 0.00141 -0.00137 -3.14143 3.13993 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.006615 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278370e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 5 12 3 12 4 5 6 7 8 9 13 10 14 15 16 17 11 18 11 19 20 21 1.4232 1.4106 1.4322 1.3166 1.4724 1.3949 1.4233 1.4233 1.4945 1.411 1.0939 1.4092 1.0942 1.1059 1.1021 1.1054 1.414 1.0959 1.4152 1.0958 1.0956 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 2 2 4 3 3 6 1 1 3 4 4 9 4 4 10 5 5 5 15 15 16 6 6 11 7 7 11 9 9 10 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 4 5 5 6 7 7 3 8 8 9 13 13 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 2 21 21 104.5093 105.7924 120.2866 108.8004 130.9128 122.5896 118.8671 118.5433 107.3763 115.8693 136.7539 120.5817 120.5147 118.903 120.6939 118.2323 121.0737 111.6911 109.7375 111.4648 107.9954 107.7044 108.1104 120.431 119.5932 119.9757 120.3717 119.6552 119.9732 119.3781 120.2596 120.3622 113.5214 116.9604 129.5182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 12 12 3 3 2 2 5 5 2 2 4 4 3 3 7 7 3 3 6 6 1 1 1 3 3 3 4 4 13 13 4 4 14 14 6 6 18 18 7 7 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 12 12 3 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 8 2 21 4 5 1 21 6 7 6 7 1 8 1 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 0.0662 -179.7185 -0.0059 179.9926 179.9766 0.0964 -0.0549 179.9468 177.6816 -2.2404 -2.4684 177.6096 -0.101 179.6162 -179.9642 -0.247 179.899 -0.3726 -0.1788 179.5497 -179.9082 0.1307 0.1666 -179.7945 -116.7891 2.9435 122.6752 63.5109 -176.7565 -57.0248 0.0656 179.9667 -179.6673 0.2339 -0.0408 179.9755 179.9191 -0.0646 0.0633 179.9783 -179.8375 0.0775 -0.0756 -179.9906 179.908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266999 0.000000 2.259180 1.421769 0.000000 3.694746 2.517175 1.460773 0.000000 1.403247 2.274215 1.386330 2.582276 0.000000 4.438506 3.743592 2.486420 1.405375 3.122444 0.000000 4.679141 2.973834 2.483732 1.406766 3.768907 2.431110 0.000000 2.418326 3.732350 2.651115 3.398899 1.464290 3.383837 4.697558 0.000000 5.816326 4.908881 3.765359 2.426615 4.499211 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.13244 0.85920 0.96289 0.88930 1.16031 1.05734 1.19704 0.31576 0.20599 0.44987 1.15982 0.83025 0.89200 0.75767 0.96292 1.07849 0.86620 -0.01411 0.27468 0.29215 1.17429 0.81392 0.75566 0.44612 0.93335 0.83073 0.85075 -0.06621 0.05979 0.24587 1.17431 0.81383 0.75748 0.42469 0.90311 0.92404 0.79905 -0.11095 -0.21116 0.15103 1.17440 0.81394 0.76951 0.31472 0.75935 0.92453 0.85637 0.00621 -0.05965 0.19750 1.17434 0.81397 0.75120 0.55028 0.93353 0.91346 0.78569 0.07833 0.15801 0.23597 1.17436 0.81399 0.75324 0.54834 0.93027 0.92570 0.77000 0.06327 0.18359 0.22456 1.17412 0.81434 0.72414 0.70812 0.95474 0.87488 0.93424 0.24645 0.14488 0.21311 1.17438 0.81411 0.75492 0.51153 0.92634 0.92137 0.77586 0.01032 0.12676 0.22886 1.17438 0.81411 0.75500 0.51842 0.93066 0.91912 0.77233 0.02859 0.09472 0.22874 1.17439 0.81414 0.75570 0.51725 0.94447 0.90260 0.77375 0.15290 -0.00303 0.21147 1.17448 0.81411 0.79571 0.42623 0.94348 0.75612 0.83732 0.11573 0.10079 0.20805 0.52176 0.23786 0.51413 0.21954 0.50512 0.24096 0.50485 0.23963 0.50736 0.24850 0.51971 0.25053 0.51920 0.24916 0.51953 0.24739 0.51391 0.21677 0.0438 2.0087 0.4693 2.0633 -61.3555 -64.1669 -72.6028 -0.1140 -0.2712 -2.3870 4.6862 1.8748 -6.5610 -0.1140 -0.2712 -2.3870 -10.6037 3.1104 -1.3352 4.5247 -18.6632 -1.4698 8.4645 -0.8685 2.2143 7.9770 -1948.5716 -660.7953 -128.1388 -93.2573 -20.0451 -4.9841 -13.7108 -4.9637 3.9706 -398.2857 -397.2400 -132.1794 -4.5073 -0.2256 -2.7753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281519 0.000000 2.270885 1.432244 0.000000 3.722510 2.519169 1.472365 0.000000 1.423153 2.298881 1.394924 2.608415 0.000000 4.514135 3.834157 2.539902 1.423297 3.156234 0.000000 4.707971 2.882255 2.493420 1.423314 3.838518 2.446945 0.000000 2.472840 3.786419 2.686347 3.448960 1.494506 3.373777 4.843653 0.000000 5.904924 4.980221 3.825939 2.461725 4.563865 1.410978 2.821475 4.714344 0.000000 6.053004 4.290997 3.794531 2.461596 5.058013 2.823006 1.409230 5.854285 2.442494 0.000000 6.566060 5.172364 4.323155 2.851316 5.360016 2.451820 2.450624 5.809817 1.414024 1.415231 0.000000 1.410558 1.316569 2.193409 3.586012 2.240740 4.730620 4.170516 3.639234 6.008988 5.578419 6.371288 0.000000 4.307662 4.209133 2.787755 2.191648 2.885134 1.093850 3.446296 2.625885 2.163170 3.916674 3.433975 4.846774 0.000000 4.619585 2.469488 2.671645 2.167161 4.062544 3.431185 1.094214 5.295722 3.915559 2.185180 3.448411 3.778092 4.343577 0.000000 3.202065 4.289800 3.100906 3.590011 2.162900 3.257027 4.986986 1.105850 4.488937 5.863322 5.666669 4.274076 2.396023 5.550493 0.000000 2.500197 4.353148 3.504186 4.467806 2.135538 4.475053 5.826959 1.102057 5.812506 6.904684 6.907182 3.870964 3.705226 6.170953 1.786184 0.000000 3.235828 4.275424 3.065806 3.520003 2.159739 3.190653 4.901248 1.105389 4.408700 5.766007 5.571495 4.289312 2.367544 5.469948 1.785571 1.787111 0.000000 6.636913 5.956329 4.709196 3.450756 5.239347 2.172382 3.917408 5.098270 1.095943 3.437625 2.179244 6.901638 2.480893 5.011459 4.750036 6.160891 4.680774 0.000000 6.870453 4.910248 4.663957 3.450671 5.992783 3.918792 2.171358 6.887058 3.437277 1.095794 2.180181 6.225659 5.012465 2.516219 6.919782 7.916675 6.817809 4.346026 0.000000 7.660178 6.238711 5.418720 3.946928 6.440282 3.444547 3.444032 6.817093 2.182016 2.184202 1.095612 7.454945 4.335650 4.357124 6.619414 7.917710 6.521262 2.513695 2.516481 0.000000 2.134348 2.174724 3.263896 4.613811 3.256216 5.803535 5.043740 4.564797 7.058595 6.448363 7.342107 1.085234 5.930199 4.483903 5.215564 4.616751 5.242084 7.971602 6.991775 8.412366 0.000000 2.1276326 0.6204558 0.4819367 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3878 LenP2D= 13799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.566518048381 -515.600074904692 -0.033556856311 -515.686777190785 -0.086702286093 -515.337177737570 0.349599453215 -515.702952755912 -0.365775018342 -515.739152021850 -0.036199265938 -515.740020016273 -0.000867994423 -515.740116640784 -0.000096624511 -515.740120524234 -0.000003883450 -515.740157906542 -0.000037382308 -515.740157746070 0.000000160472 -515.740158061283 -0.000000315213 -515.740158075308 -0.000000014024 -515.740158082478 -0.000000007170 -515.740158082845 -0.000000000367 -515.740158082879 -0.000000000033 -515.740158082896 -0.000000000018 -515.740158083 17 5.136497238307e+02 -2.469076154201e+03 8.055439057491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72275773e-02 7.90296214e-01 1.84626773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008318814 -0.002645759 -0.001310290 0.001721284 -0.012319546 -0.000535988 0.006758442 -0.004019993 -0.000623134 0.011024363 0.000005270 0.000506375 0.000679093 -0.003273256 0.000187983 0.000073409 0.005685643 -0.000289312 0.003258233 -0.008856595 0.001130458 -0.002716644 0.019573798 0.005248768 -0.003227668 0.009654433 -0.002531681 -0.004355334 -0.008285887 0.002577127 -0.010933297 0.000651473 0.000319021 -0.008181435 0.009734144 0.002021446 0.002807744 0.003755552 -0.002030784 0.002327820 -0.000970464 0.000188959 -0.001442703 0.000147094 -0.000817362 0.000242272 -0.002331595 -0.000381495 -0.000727104 0.002748670 -0.001502934 -0.002315774 0.004132661 -0.001557888 -0.002512319 -0.003565819 0.001367480 -0.005265212 0.000439256 -0.000026276 0.004466018 -0.010259079 -0.001940472 0.019573798 0.005214488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.744327531350 -515.744342631812 -0.000015100462 -515.744342672998 -0.000000041186 -515.744342679160 -0.000000006161 -515.744342684693 -0.000000005533 -515.744342684806 -0.000000000113 -515.744342684851 -0.000000000044 -515.744342684856 -0.000000000005 -515.744342685 8 5.132354222553e+02 -2.457779104500e+03 8.001532698246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.13246 0.85919 0.96403 0.89284 1.16030 1.04011 1.20360 0.32869 0.19437 0.46056 1.15985 0.83021 0.89367 0.76453 0.96970 1.07242 0.85984 -0.00727 0.26495 0.29669 1.17432 0.81392 0.75468 0.46332 0.92902 0.82596 0.84564 -0.07099 0.04475 0.24292 1.17435 0.81384 0.75517 0.45839 0.89387 0.93060 0.78028 -0.10430 -0.26449 0.21110 1.17444 0.81395 0.76669 0.33828 0.75233 0.91205 0.85280 0.00765 -0.07652 0.21847 1.17437 0.81400 0.74940 0.56664 0.92541 0.92482 0.76623 0.05830 0.13900 0.25879 1.17438 0.81401 0.75282 0.56108 0.92571 0.94078 0.74511 0.04907 0.18633 0.23219 1.17415 0.81433 0.72409 0.72009 0.95442 0.85806 0.93542 0.25179 0.14347 0.21206 1.17441 0.81412 0.75409 0.52610 0.91826 0.93295 0.75433 0.01616 0.10592 0.24720 1.17441 0.81412 0.75367 0.53663 0.92377 0.93089 0.75016 0.02614 0.07675 0.24832 1.17442 0.81416 0.75539 0.53071 0.93782 0.91008 0.75337 0.14827 -0.02902 0.24632 1.17448 0.81411 0.79434 0.43115 0.93248 0.76615 0.83396 0.11020 0.10436 0.20890 0.52035 0.24750 0.51172 0.21056 0.50543 0.24649 0.50522 0.23787 0.50536 0.24566 0.51636 0.25973 0.51615 0.25689 0.51599 0.25525 0.50841 0.22545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.236155 -0.104588 -0.023532 0.351187 0.239867 -0.376946 -0.381473 -0.787881 -0.243554 -0.234866 -0.241523 -0.170143 0.232150 0.277717 0.248074 0.256908 0.248989 0.223914 0.226963 0.228754 0.266138 0.00000 8.59439045e-02 7.78041827e-01 -3.58740622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2184 1.9776 -0.0912 1.9917 -61.6102 -62.5688 -74.0005 -0.1051 0.4289 -0.0079 4.4496 3.4911 -7.9407 -0.1051 0.4289 -0.0079 -12.1061 3.4201 -14.9890 5.4172 -18.2926 -5.0259 10.2273 -1.5344 -4.7482 -1.1943 -1999.7062 -699.9154 -90.6880 -92.4658 -22.0524 -13.5641 9.6962 -33.9471 9.0805 -399.8033 -410.8887 -142.9812 -4.0799 -8.0730 -7.5534 0 -515.7443427 6.689E-9 2.054E-6 3.3081933,2.5955233,-5.9037166,-0.0781637,0.3188957,-0.005873 C01 [X(C10H9N1O1)] 0.0859439 0.7780418 -0.0358741 @ -0.000004930 -0.000005598 0.000001924 -0.000000544 -0.000001843 0.000000627 -0.000003204 0.000002342 0.000000763 0.000001895 -0.000000705 -0.000000662 0.000005306 0.000000541 0.000000485 -0.000000135 0.000000973 -0.000000440 -0.000001549 -0.000001520 -0.000000393 0.000002021 0.000000782 0.000001191 -0.000000135 -0.000000429 -0.000001138 0.000000928 -0.000000120 -0.000001736 -0.000000492 0.000000071 -0.000001983 0.000005680 0.000007154 0.000001947 -0.000003901 -0.000000745 -0.000000221 0.000000580 0.000000633 -0.000000556 -0.000000649 0.000000513 0.000000596 -0.000001049 -0.000000497 0.000001940 0.000000578 -0.000000161 0.000001861 -0.000000170 -0.000000305 -0.000001718 0.000000133 -0.000000358 -0.000002014 0.000000008 -0.000000339 -0.000002392 -0.000000371 -0.000000390 0.000001920 150.11309999999997 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208194 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16555.inp" -scrdir="/scratch/" chk=000208194-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 000208194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 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| 0.000072 0.000024 0.145312 0.037625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.6460923759 138 324 138 42 42 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281519 0.000000 2.270884 1.432244 0.000000 3.722510 2.519169 1.472365 0.000000 1.423153 2.298881 1.394924 2.608415 0.000000 4.514135 3.834157 2.539902 1.423298 3.156234 0.000000 4.707971 2.882255 2.493420 1.423313 3.838519 2.446945 0.000000 2.472840 3.786418 2.686346 3.448959 1.494506 3.373776 4.843653 0.000000 5.904923 4.980220 3.825939 2.461725 4.563865 1.410978 2.821474 4.714343 0.000000 6.053004 4.290997 3.794531 2.461596 5.058013 2.823006 1.409230 5.854284 2.442494 0.000000 6.566059 5.172364 4.323154 2.851315 5.360015 2.451819 2.450624 5.809816 1.414023 1.415231 0.000000 1.410558 1.316569 2.193409 3.586012 2.240741 4.730620 4.170516 3.639234 6.008988 5.578419 6.371288 0.000000 4.307661 4.209132 2.787755 2.191648 2.885134 1.093850 3.446296 2.625884 2.163170 3.916674 3.433975 4.846774 0.000000 4.619584 2.469487 2.671645 2.167161 4.062544 3.431185 1.094215 5.295722 3.915559 2.185180 3.448411 3.778092 4.343577 0.000000 3.202065 4.289800 3.100906 3.590011 2.162900 3.257026 4.986986 1.105851 4.488936 5.863321 5.666668 4.274077 2.396022 5.550493 0.000000 2.500196 4.353147 3.504186 4.467807 2.135537 4.475053 5.826959 1.102058 5.812506 6.904684 6.907182 3.870964 3.705226 6.170953 1.786184 0.000000 3.235829 4.275425 3.065807 3.520003 2.159740 3.190653 4.901248 1.105389 4.408700 5.766007 5.571494 4.289313 2.367544 5.469948 1.785571 1.787111 0.000000 6.636913 5.956329 4.709196 3.450756 5.239347 2.172383 3.917407 5.098269 1.095943 3.437625 2.179244 6.901639 2.480894 5.011460 4.750036 6.160891 4.680774 0.000000 6.870453 4.910248 4.663957 3.450671 5.992783 3.918793 2.171358 6.887058 3.437278 1.095795 2.180182 6.225659 5.012466 2.516220 6.919782 7.916676 6.817810 4.346027 0.000000 7.660177 6.238711 5.418719 3.946927 6.440281 3.444547 3.444031 6.817092 2.182016 2.184201 1.095612 7.454945 4.335650 4.357124 6.619414 7.917710 6.521262 2.513695 2.516481 0.000000 2.134348 2.174724 3.263895 4.613811 3.256216 5.803534 5.043740 4.564796 7.058595 6.448362 7.342107 1.085233 5.930198 4.483902 5.215564 4.616751 5.242085 7.971602 6.991775 8.412365 0.000000 C10H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,11,9,10,6,7,12,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;s2;s3;s1s3;s4;s4;s5;s6;s7;s9s10;s1s2;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1276328 0.6204559 0.4819367 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= 4095 NPrTT= 21189 LenC2= 3878 LenP2D= 13799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.13D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.576819013248 -515.597279607709 -0.020460594462 -515.685404080724 -0.088124473015 -515.395800625684 0.289603455041 -515.717617983439 -0.321817357756 -515.743533160194 -0.025915176755 -515.744245162639 -0.000712002445 -515.744275049745 -0.000029887106 -515.744277344300 -0.000002294555 -515.744337802810 -0.000060458510 -515.744337599056 0.000000203754 -515.744337979638 -0.000000380583 -515.744337992885 -0.000000013247 -515.744337999626 -0.000000006741 -515.744338000555 -0.000000000929 -515.744338000584 -0.000000000029 -515.744338000601 -0.000000000017 -515.744338001 17 5.132354852025e+02 -2.457779284694e+03 8.001533691149e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 3.99D+02 1.38D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 9.90D+01 2.59D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 5.45D-01 8.41D-02. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 1.46D-04 1.24D-03. 49 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 3.60D-08 2.54D-05. 10 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 4.81D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 9.85D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.675 0.372 122.392 0.208 -0.585 51.447 328.878 -12.549 253.752 0.414 -1.812 77.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.900S 2017-11-10T12:00:46.000+01:00 -18.84079 -14.01074 -9.98547 -9.97493 -9.94433 -9.92306 -9.91809 -9.90854 -9.90772 -9.90621 -9.90515 -9.90028 -1.03843 -0.85431 -0.77848 -0.73475 -0.68662 -0.67445 -0.64415 -0.57783 -0.55850 -0.53077 -0.51875 -0.47918 -0.44549 -0.42511 -0.41358 -0.40231 -0.39427 -0.38184 -0.37598 -0.37031 -0.36624 -0.34553 -0.33368 -0.30802 -0.29903 -0.28933 -0.24875 -0.23790 -0.22619 -0.19847 -0.06211 -0.04425 -0.03402 0.02904 0.06415 0.07186 0.09945 0.10888 0.11029 0.12612 0.12703 0.13393 0.14077 0.15941 0.16796 0.17759 0.18253 0.20688 0.21557 0.22461 0.23182 0.24327 0.25719 0.26710 0.27639 0.28157 0.28291 0.29918 0.30601 0.31175 0.32839 0.32917 0.33457 0.35487 0.36886 0.37011 0.38348 0.38948 0.39527 0.40320 0.41281 0.42390 0.43052 0.44269 0.44986 0.46033 0.49153 0.50073 0.50929 0.54657 0.56088 0.58994 0.62684 0.62992 0.65546 0.65823 0.66889 0.67765 0.71651 0.72375 0.73500 0.81223 0.83441 0.88175 0.89282 0.92866 0.95123 0.97936 0.99557 0.99738 1.05987 1.06118 1.08355 1.11664 1.12703 1.15228 1.18677 1.18865 1.23776 1.33327 1.40240 1.44322 1.49584 1.68238 22.29829 22.43635 22.47473 22.55670 22.57706 22.61231 22.66396 22.68942 22.72185 22.78290 31.52512 41.47800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.236147 -0.104583 -0.023522 0.351265 0.239857 -0.376945 -0.381497 -0.787876 -0.243555 -0.234882 -0.241543 -0.170130 0.232122 0.277702 0.248074 0.256910 0.248982 0.223911 0.226963 0.228760 0.266135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.236147 -0.104583 -0.023522 0.351265 0.239857 -0.144823 -0.103795 -0.033910 -0.019644 -0.007919 -0.012783 0.096005 0.00000 -1.14399170e-01 7.75048949e-01 1.51644655e-02 1.70674578e+02 3.72179331e-01 1.22392172e+02 2.08454825e-01 -5.85259649e-01 5.14465585e+01 -11.0367 -7.9652 -4.4961 -0.0006 -0.0005 -0.0005 6.5556 108.8031 149.4265 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 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