Gaussian 09 GINC-KIMIK2030 CBGUSER 000252837 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000252837.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252837 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 3 4 9 12 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 25 26 27 28 29 30 1.1553 1.5441 1.5441 1.4652 1.1253 1.5335 1.108 1.1079 1.5335 1.108 1.1079 1.5353 1.1087 1.107 1.5353 1.1087 1.107 1.5267 1.1081 1.1076 1.5267 1.1076 1.1081 1.096 1.0965 1.0959 1.096 1.0959 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 9 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 7 7 7 25 25 26 8 8 8 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 4 9 12 9 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.87 110.1042 108.8161 110.1074 108.8148 108.0617 112.0873 109.9376 109.1227 110.0028 109.7542 105.7349 112.0895 109.9381 109.1206 110.0041 109.7528 105.7342 111.3151 110.0948 110.2239 109.6208 109.7662 105.6653 111.3136 110.0969 110.2229 109.6201 109.7683 105.6643 111.5559 109.8731 110.0064 109.6387 109.7108 105.8985 111.557 110.0089 109.8723 109.7092 109.6384 105.8974 111.1854 111.6264 111.7424 107.3164 107.4004 107.3298 111.1852 111.7417 111.6269 107.4008 107.3155 107.3308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 9 9 2 2 10 10 -1 -2 179.9926 estimate D2E/DX2|estimate D2E/DX2 180.1346 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 171.9349 -65.3888 50.1482 -65.9685 56.7077 172.2448 52.2945 174.9708 -69.4922 -171.9409 65.3792 -50.1561 65.9645 -56.7155 -172.2507 -52.2997 -174.9796 69.4851 -178.4855 59.741 -56.4388 58.8752 -62.8983 -179.0781 -57.061 -178.8345 64.9857 178.5262 -59.7007 56.4785 -58.8313 62.9418 179.1209 57.104 178.8771 -64.9438 -179.8078 -58.0024 58.2033 -57.7594 64.046 -179.7483 57.8807 179.6861 -64.1082 179.888 -58.1225 58.0828 57.8384 179.8279 -63.9668 -57.8013 64.1882 -179.6065 179.8013 59.9959 -60.2082 57.8605 -61.945 177.851 -58.0394 -177.8448 61.9511 -179.7261 60.2835 -59.9216 58.1117 -61.8788 177.9161 -57.7858 -177.7762 62.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 4976 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.47D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00282 0.00294 0.00299 0.00317 0.00323 0.00411 0.00413 0.03324 0.03405 0.03483 0.03490 0.03506 0.03507 0.04310 0.04654 0.04702 0.04733 0.04746 0.04791 0.04811 0.04820 0.05496 0.05496 0.05559 0.05576 0.07309 0.07553 0.08141 0.08317 0.08334 0.08358 0.08367 0.08587 0.09098 0.12197 0.12207 0.12220 0.12222 0.12392 0.12396 0.14850 0.16000 0.16000 0.16000 0.16000 0.16070 0.17413 0.17618 0.21900 0.21903 0.21904 0.22093 0.22639 0.24265 0.28160 0.28404 0.28938 0.28942 0.29106 0.29477 0.29733 0.31046 0.32116 0.32747 0.32758 0.32792 0.32805 0.32808 0.32821 0.32833 0.32857 0.32866 0.32916 0.32964 0.33651 0.34067 0.34105 0.34133 0.34137 0.34269 0.34472 0.36261 1.14677 RFO step: Lambda=-8.67783131D-08. 1 2 3 0.00176162 0.00000118 0.00000000 0.00000043 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.25619 2.94655 2.94655 2.79713 2.09930 2.91760 2.09379 2.09523 2.91759 2.09378 2.09524 2.92152 2.09456 2.09780 2.92151 2.09457 2.09780 2.91741 2.09574 2.09659 2.91741 2.09659 2.09575 2.08874 2.09011 2.09064 2.08874 2.09064 2.09011 1.95615 1.93118 1.88898 1.93117 1.88897 1.86402 1.99368 1.89992 1.87335 1.91577 1.91235 1.86403 1.99367 1.89991 1.87336 1.91576 1.91236 1.86403 1.96628 1.91258 1.91154 1.90606 1.90630 1.85791 1.96626 1.91259 1.91155 1.90606 1.90631 1.85791 1.96774 1.90432 1.90902 1.91148 1.91198 1.85592 1.96773 1.90902 1.90433 1.91199 1.91149 1.85592 1.94528 1.93648 1.93798 1.88180 1.88129 1.87828 1.94528 1.93799 1.93647 1.88130 1.88180 1.87828 3.14190 3.12503 3.06793 -1.06738 0.94413 -1.05066 1.09721 3.10872 0.98615 3.13403 -1.13765 -3.06807 1.06726 -0.94425 1.05052 -1.09733 -3.10884 -0.98628 -3.13413 1.13755 -3.13619 1.02120 -1.01083 1.00773 -1.11806 3.13310 -1.03399 3.12340 1.09138 3.13614 -1.02126 1.01077 -1.00781 1.11797 -3.13318 1.03392 -3.12349 -1.09145 3.13994 -1.01542 1.00812 -1.01377 1.11407 3.13760 1.01160 3.13943 -1.12022 -3.14003 -1.00822 1.01531 1.01368 -3.13769 -1.11416 -1.01170 1.12012 -3.13953 3.13534 1.03798 -1.05010 1.01155 -1.08581 3.10930 -1.01769 -3.11506 1.08005 -3.13529 1.05014 -1.03793 1.01775 -1.08000 3.11511 -1.01150 -3.10925 1.08586 0.00019 -0.00002 -0.00002 -0.00002 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-0.00052 -0.00043 -0.00033 -0.00056 -0.00046 -0.00037 0.00066 0.00055 0.00046 0.00060 0.00049 0.00040 0.00064 0.00053 0.00044 0.00053 0.00051 0.00055 0.00041 0.00039 0.00043 0.00034 0.00033 0.00037 -0.00050 -0.00048 -0.00052 -0.00037 -0.00035 -0.00039 -0.00030 -0.00029 -0.00033 0.00021 0.00019 0.00020 0.00016 0.00015 0.00015 0.00018 0.00016 0.00017 -0.00017 -0.00016 -0.00015 -0.00012 -0.00011 -0.00010 -0.00014 -0.00013 -0.00011 0.00015 0.00016 0.00014 0.00014 0.00016 0.00013 0.00016 0.00017 0.00015 -0.00010 -0.00009 -0.00011 -0.00011 -0.00010 -0.00013 -0.00010 -0.00009 -0.00011 0.00005 0.00000 0.00000 -0.00016 -0.00007 -0.00011 0.00008 0.00001 -0.00011 0.00008 0.00001 0.00001 0.00004 0.00004 0.00001 0.00004 0.00004 0.00000 0.00002 0.00003 0.00000 0.00003 0.00002 0.00005 0.00008 0.00007 0.00005 0.00007 0.00008 -0.00030 0.00007 0.00006 0.00008 0.00007 0.00003 0.00012 -0.00010 -0.00003 -0.00004 0.00002 0.00003 0.00012 -0.00009 -0.00003 -0.00004 0.00001 0.00002 -0.00016 0.00007 0.00009 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-0.00014 0.00010 0.00010 0.00015 0.00019 0.00018 0.00023 0.00016 0.00015 0.00020 -0.00006 -0.00001 -0.00009 -0.00003 0.00003 -0.00006 -0.00009 -0.00004 -0.00012 0.00006 0.00009 0.00001 0.00008 0.00011 0.00003 0.00002 0.00005 -0.00003 2.25636 2.94648 2.94648 2.79711 2.09927 2.91753 2.09387 2.09522 2.91752 2.09387 2.09522 2.92147 2.09460 2.09788 2.92147 2.09460 2.09788 2.91731 2.09578 2.09663 2.91731 2.09664 2.09578 2.08880 2.09020 2.09072 2.08880 2.09072 2.09020 1.95613 1.93118 1.88894 1.93118 1.88894 1.86411 1.99353 1.89998 1.87332 1.91585 1.91234 1.86406 1.99354 1.89998 1.87332 1.91584 1.91234 1.86406 1.96615 1.91258 1.91164 1.90606 1.90631 1.85793 1.96614 1.91258 1.91165 1.90606 1.90632 1.85793 1.96766 1.90433 1.90903 1.91149 1.91201 1.85595 1.96765 1.90903 1.90433 1.91202 1.91150 1.85595 1.94516 1.93649 1.93799 1.88181 1.88133 1.87833 1.94517 1.93800 1.93649 1.88133 1.88181 1.87833 3.14163 3.12458 3.06662 -1.06863 0.94293 -1.05197 1.09595 3.10752 0.98492 3.13285 -1.13877 -3.06667 1.06859 -0.94298 1.05192 -1.09600 -3.10757 -0.98497 -3.13289 1.13873 -3.13574 1.02173 -1.01037 1.00814 -1.11758 3.13351 -1.03367 3.12380 1.09170 3.13568 -1.02180 1.01031 -1.00820 1.11751 -3.13357 1.03360 -3.12388 -1.09177 3.13983 -1.01556 1.00802 -1.01396 1.11384 3.13742 1.01144 3.13924 -1.12036 -3.13993 -1.00812 1.01546 1.01387 -3.13751 -1.11393 -1.01154 1.12027 -3.13933 3.13528 1.03797 -1.05019 1.01153 -1.08578 3.10925 -1.01778 -3.11509 1.07994 -3.13523 1.05023 -1.03792 1.01783 -1.07989 3.11514 -1.01148 -3.10921 1.08583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000020 0.006876 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253436e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 3 4 9 12 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 25 26 27 28 29 30 1.1939 1.5592 1.5592 1.4802 1.1109 1.5439 1.108 1.1087 1.5439 1.108 1.1088 1.546 1.1084 1.1101 1.546 1.1084 1.1101 1.5438 1.109 1.1095 1.5438 1.1095 1.109 1.1053 1.106 1.1063 1.1053 1.1063 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 9 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 10 10 21 6 6 6 11 11 23 7 7 7 25 25 26 8 8 8 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 4 9 12 9 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.0793 110.6482 108.2309 110.6479 108.2299 106.8006 114.2292 108.8571 107.3349 109.7656 109.5694 106.801 114.2289 108.8566 107.3356 109.765 109.57 106.8011 112.6595 109.5827 109.5234 109.2091 109.223 106.4504 112.6583 109.5831 109.524 109.209 109.2234 106.4504 112.7432 109.1098 109.3788 109.5199 109.5485 106.3365 112.7427 109.3786 109.11 109.5488 109.5202 106.3364 111.4562 110.9519 111.0384 107.819 107.7902 107.6177 111.4566 111.0384 110.9515 107.7903 107.819 107.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 9 2 10 -1 180.0177 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 175.7796 -61.1562 54.0946 -60.1984 62.8658 178.1166 56.5023 179.5665 -65.1827 -175.7875 61.1498 -54.1013 60.1903 -62.8724 -178.1235 -56.5096 -179.5723 65.1766 -179.6907 58.5102 -57.916 57.7388 -64.0603 179.5135 -59.2434 178.9576 62.5313 179.6876 -58.514 57.9129 -57.7432 64.0551 -179.518 59.2391 -178.9626 -62.5357 179.905 -58.1791 57.7608 -58.0846 63.8313 179.7712 57.9604 179.8763 -64.1838 -179.9107 -57.7666 58.1731 58.0793 -179.7766 -63.8368 -57.9659 64.1782 -179.882 179.6419 59.4719 -60.166 57.9578 -62.2122 178.1499 -58.3096 -178.4796 61.8825 -179.6388 60.1687 -59.4689 58.313 -61.8795 178.4828 -57.9546 -178.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620495 0.000000 3.469356 1.544127 0.000000 3.469454 1.544113 2.543113 0.000000 3.788849 2.552769 1.533481 3.910734 0.000000 3.788984 2.552781 3.910754 1.533468 5.089186 0.000000 5.112979 3.914684 2.533815 5.071144 1.535278 6.400955 0.000000 5.112714 3.914672 5.071158 2.533776 6.400988 1.535271 7.587729 0.000000 1.155339 1.465158 2.467046 2.467082 3.034314 3.034353 4.436096 4.435859 0.000000 5.904172 5.084435 3.892996 6.396712 2.531819 7.613498 1.526669 8.899310 5.403327 0.000000 5.904743 5.084453 6.396692 3.892981 7.613451 2.531833 8.899173 1.526673 5.403617 10.130275 0.000000 3.155384 1.125321 2.184391 2.184361 2.733320 2.733361 4.166076 4.166298 2.106041 5.145077 5.144983 0.000000 3.507555 2.186081 1.108043 2.833014 2.177562 4.283202 2.773795 5.289145 2.699657 4.191779 6.682198 3.106602 0.000000 4.488206 2.175471 1.107917 2.698047 2.174282 4.103503 2.755408 5.064681 3.413852 4.179937 6.448079 2.569459 1.766655 0.000000 3.507767 2.186079 2.832939 1.108048 4.283172 2.177572 5.289257 2.773422 2.699775 6.682084 4.191965 3.106593 2.673098 3.079262 0.000000 4.488286 2.175443 2.698072 1.107933 4.103461 2.174263 5.064506 2.755687 3.413878 6.448218 4.179699 2.569354 3.079455 2.379772 1.766663 0.000000 3.151187 2.802684 2.179231 4.265110 1.108699 5.303689 2.174728 6.695857 2.706129 2.760074 7.820814 3.059312 2.537763 3.095349 4.535387 4.707426 0.000000 4.195052 2.777933 2.179629 4.164929 1.107032 5.141248 2.175351 6.505102 3.398889 2.762639 7.603020 2.487401 3.097414 2.548983 4.778458 4.275945 1.765659 0.000000 3.151125 2.802416 4.264926 2.179247 5.303375 1.108699 6.695689 2.174713 2.705898 7.820417 2.760708 3.058898 4.535312 4.707289 2.538094 3.095364 5.285372 5.412333 0.000000 4.195714 2.778252 4.165168 2.179610 5.141547 1.107039 6.505166 2.175377 3.399409 7.603455 2.762064 2.487789 4.778686 4.276085 3.097423 2.548664 5.413147 4.953335 1.765654 0.000000 5.149114 4.214013 2.765303 5.226313 2.177501 6.640713 1.108072 7.739938 4.577781 2.166941 9.112604 4.719613 2.542690 3.075303 5.209385 5.278454 2.538066 3.093524 6.878720 6.919363 0.000000 5.850691 4.201253 2.768778 5.148514 2.178842 6.515497 1.107584 7.579184 5.022568 2.167501 8.930161 4.373826 3.104720 2.526711 5.426121 4.900530 3.094446 2.541500 6.980872 6.569364 1.768320 0.000000 5.850245 4.201063 5.148095 2.768135 6.515347 2.178874 7.578725 1.107591 5.022155 8.930220 2.167488 4.374338 5.425258 4.900261 3.103153 2.526329 6.980848 6.569526 3.094465 2.542106 7.772535 7.408514 0.000000 5.148149 4.214196 5.226832 2.765891 6.641070 2.177489 7.740581 1.108079 4.577188 9.113045 2.166945 4.719956 5.209785 5.279455 2.542949 3.076808 6.878841 6.919599 2.537507 3.093540 7.734038 7.774127 1.768318 0.000000 6.880753 6.017613 4.704515 7.239587 3.490795 8.531086 2.177420 9.751115 6.383031 1.095956 11.036978 6.133182 4.872064 4.856731 7.454098 7.205703 3.769775 3.773911 8.782915 8.556833 2.503277 2.505270 9.720249 9.917476 0.000000 5.561974 5.254604 4.222505 6.656009 2.801192 7.798935 2.183365 9.151603 5.270492 1.096543 10.327449 5.367055 4.418115 4.750931 6.880843 6.880684 2.573942 3.123918 7.851261 7.830961 2.536206 3.092021 9.310154 9.324115 1.766050 0.000000 6.218539 5.247016 4.227257 6.597946 2.804341 7.695530 2.184340 9.019106 5.663053 1.095928 10.169909 5.068601 4.765701 4.418574 7.048885 6.598347 3.125050 2.581227 7.943529 7.526613 3.092226 2.538460 9.011739 9.360238 1.766506 1.766180 0.000000 6.880618 6.017621 7.239604 4.704482 8.531128 3.490801 9.751094 2.177421 6.382886 11.037140 1.095957 6.133390 7.454004 7.205844 4.871812 4.856879 8.783157 8.556746 3.769916 3.773816 9.916849 9.720588 2.505705 2.502806 11.906445 11.272100 11.102964 0.000000 6.220649 5.247494 6.597987 4.227216 7.695787 2.804940 9.018890 2.184331 5.664481 10.170196 1.095925 5.069028 7.049047 6.597807 4.765836 4.417563 7.944690 7.526499 3.126969 2.581267 9.359725 9.011024 2.537964 3.092205 11.102761 10.400864 10.091427 1.766509 0.000000 5.562267 5.254192 6.655867 4.222544 7.798440 2.800636 9.151333 2.183373 5.270415 10.326902 1.096541 5.365941 6.881264 6.880457 4.419093 4.750796 7.851203 7.829611 2.573989 3.122066 9.324080 9.309985 3.092033 2.536691 11.271688 10.409210 10.399441 1.766039 1.766186 0.000000 2.4992819 0.3470687 0.3172639 -9.89280 -9.89279 -9.89191 -9.89191 -9.87779 -9.87778 -0.84667 -0.76487 -0.72662 -0.70444 -0.65920 -0.62225 -0.56321 -0.56274 -0.52597 -0.51888 -0.47246 -0.42339 -0.41036 -0.40469 -0.40462 -0.37430 -0.37002 -0.36264 -0.35143 -0.33768 -0.33428 -0.31086 -0.30600 -0.30468 -0.29986 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1.106319 5.206758 7.094891 6.733683 4.810804 4.467699 8.092474 7.788577 3.166624 2.615454 9.499732 9.244901 2.547161 3.107992 11.364210 10.621122 10.397312 1.786866 0.000000 5.581025 5.338193 6.747381 4.272843 7.932869 2.835459 9.286656 2.197241 5.310208 10.501402 1.106040 5.496097 6.895422 6.991449 4.469093 4.810733 7.939952 8.033628 2.608599 3.156484 9.391571 9.473292 3.107697 2.547254 11.441600 10.543091 10.621079 1.786967 1.785488 0.000000 2.5540572 0.3349391 0.3062490 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= 143 143 143 143 143 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 4948 LenP2D= 16497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.258197038159 -446.340735689273 -0.082538651114 -446.507611902366 -0.166876213093 -445.960498361165 0.547113541202 -446.492174676696 -0.531676315531 -446.564863976002 -0.072689299307 -446.565048976946 -0.000185000943 -446.565086457128 -0.000037480182 -446.565090600135 -0.000004143007 -446.564998623177 0.000091976958 -446.564998682502 -0.000000059325 -446.564998654236 0.000000028266 -446.564998690210 -0.000000035974 -446.564998691292 -0.000000001082 -446.564998691303 -0.000000000011 -446.564998691315 -0.000000000012 -446.564998691 16 4.444261519633e+02 -2.209919235783e+03 7.316132355607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00751791e-03 -1.54616561e+00 2.41269904e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000051046 0.085112894 -0.018790135 -0.000010015 -0.010247461 0.002540249 -0.003722969 0.000216800 0.001266641 0.003723366 0.000199531 0.001253970 -0.001660221 -0.000389106 -0.003901260 0.001652511 -0.000389525 -0.003892595 -0.000516635 -0.000016453 -0.000536090 0.000527885 -0.000015964 -0.000546401 -0.000042025 -0.075842690 0.020610067 -0.006143548 -0.001100955 -0.001129365 0.006138768 -0.001110754 -0.001137194 -0.000004770 0.001189840 -0.008995230 0.000619345 0.001426239 0.000269873 0.001233594 0.000096690 0.002321649 -0.000616007 0.001429881 0.000273239 -0.001228627 0.000108557 0.002319203 -0.000105146 -0.000201402 -0.001231384 0.000390692 -0.001945945 0.001520788 0.000104042 -0.000201916 -0.001232011 -0.000391172 -0.001948338 0.001516543 0.000791487 0.000904226 -0.000465915 0.000908729 -0.001016843 0.000793379 -0.000910772 -0.001013739 0.000793253 -0.000794204 0.000905958 -0.000459679 -0.005832023 -0.002699760 -0.001918518 0.000190313 0.006154647 -0.001221239 0.001064018 -0.001524803 0.006558281 0.005825792 -0.002704192 -0.001928988 -0.001059792 -0.001536783 0.006556365 -0.000183664 0.006161367 -0.001207498 0.085112894 0.012658413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -446.571091285094 -446.571201470061 -0.000110184966 -446.571202942313 -0.000001472253 -446.571145563002 0.000057379312 -446.571143930984 0.000001632018 -446.571145720387 -0.000001789404 -446.571145761486 -0.000000041099 -446.571145764770 -0.000000003284 -446.571145764802 -0.000000000032 -446.571145764804 -0.000000000002 -446.571145765 10 4.439932841219e+02 -2.195809091569e+03 7.248228375811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.007152 -9.947590 -9.941062 -9.910198 -9.910192 -9.895497 -9.895490 -9.894794 -9.894792 -9.882635 -9.882632 -0.831398 -0.759611 -0.722572 -0.700835 -0.656710 -0.621576 -0.563696 -0.563094 -0.524650 -0.517157 -0.471219 -0.422117 -0.410319 -0.401889 -0.400093 -0.372251 -0.368843 -0.364367 -0.352416 -0.334813 -0.330298 -0.312276 -0.307999 -0.306095 -0.296021 -0.295107 -0.290723 -0.290647 -0.283624 -0.280659 -0.277300 -0.266837 -0.007266 -0.007110 0.065447 0.086200 0.087610 0.095973 0.098352 0.110272 0.112942 0.125541 0.135763 0.136510 0.151813 0.155714 0.157596 0.160938 0.168571 0.174381 0.175411 0.180813 0.182323 0.188733 0.195872 0.204893 0.206342 0.211136 0.217499 0.228333 0.231406 0.238547 0.258087 0.271527 0.275010 0.283304 0.288100 0.292206 0.307104 0.309217 0.316755 0.326817 0.344919 0.348373 0.359763 0.368713 0.386011 0.388606 0.405370 0.410150 0.414524 0.463911 0.468743 0.479010 0.482961 0.491046 0.493655 0.523577 0.544471 0.546726 0.577202 0.588617 0.673574 0.693107 0.714151 0.767508 0.821909 0.841817 0.866868 0.916513 0.932114 0.957755 0.981571 0.990240 0.994841 1.005184 1.008576 1.033719 1.040622 1.081012 1.081985 1.097037 1.106585 1.120242 1.149137 1.166388 1.175237 1.183305 1.204689 1.212073 1.225461 1.237753 1.320017 1.369939 1.414174 1.548091 22.440349 22.541420 22.542226 22.597073 22.607698 22.638774 22.648723 22.664807 22.672585 22.676967 31.498744 22.047791 15.958123 15.948848 15.957340 15.957955 15.957761 15.958219 15.958717 15.958878 15.957614 15.957684 2.181504 1.417105 1.330707 1.377368 1.384087 1.460642 1.441206 1.366779 1.266809 1.231575 1.023324 0.849652 1.038483 1.058026 1.071276 1.090068 1.005190 1.106004 1.115501 1.144276 1.224351 1.209187 1.085052 1.314349 1.317921 1.323392 1.227224 1.651644 1.042367 1.109491 1.399891 1.513260 1.797714 1.678018 1.217405 0.992627 1.044332 1.091570 1.082404 1.029841 1.285696 0.982448 1.478669 0.819932 1.195106 1.176572 0.977751 1.228196 1.202618 1.034875 1.026658 1.159731 1.021558 1.088402 1.229611 1.303340 1.088593 1.366987 1.423659 1.246306 1.527252 1.529144 1.582448 1.315551 1.316920 1.352713 1.597879 1.207866 1.334219 1.376592 1.376909 1.664586 1.347578 1.616127 1.481850 1.431154 2.044352 1.746763 1.335423 2.097527 2.473908 2.350518 1.736604 2.285514 2.482293 1.477464 1.977931 2.017487 2.134826 1.702107 1.636503 1.982956 1.863566 1.774940 2.466908 1.891519 3.747639 3.111259 3.114356 3.193217 3.126863 3.217073 3.110058 2.797979 3.162391 3.090731 2.992962 2.440116 2.937121 2.576870 2.573013 2.663345 2.521329 2.624492 2.534721 2.545445 2.559063 2.631593 2.888987 2.716616 2.759275 2.583422 2.696041 3.791327 2.724952 2.910764 57.418523 57.416934 57.414418 57.409576 57.407577 57.395179 57.387989 57.379238 57.373611 57.370511 80.060602 4.439932841219D+02 PT932.300S 2018-02-15T16:00:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.011660 -0.032453 -0.438001 -0.437990 -0.370015 -0.370029 -0.359099 -0.359084 -0.240217 -0.709459 -0.709470 0.233594 0.217141 0.206274 0.217126 0.206274 0.227592 0.189884 0.227625 0.189861 0.202311 0.194587 0.194566 0.202328 0.220205 0.218941 0.213352 0.220209 0.213355 0.218933 0.00000 -9.89550 -9.89549 -9.89479 -9.89479 -9.88263 -9.88263 -0.83140 -0.75961 -0.72257 -0.70083 -0.65671 -0.62158 -0.56370 -0.56309 -0.52465 -0.51716 -0.47122 -0.42212 -0.41032 -0.40189 -0.40009 -0.37225 -0.36884 -0.36437 -0.35242 -0.33481 -0.33030 -0.31228 -0.30800 -0.30610 -0.29602 -0.29511 -0.29072 -0.29065 -0.28362 -0.28066 -0.27730 -0.26684 -0.00727 -0.00711 0.06545 0.08620 0.08761 0.09597 0.09835 0.11027 0.11294 0.12554 0.13576 0.13651 0.15181 0.15571 0.15760 0.16094 0.16857 0.17438 0.17541 0.18081 0.18232 0.18873 0.19587 0.20489 0.20634 0.21114 0.21750 0.22833 0.23141 0.23855 0.25809 0.27153 0.27501 0.28330 0.28810 0.29221 0.30710 0.30922 0.31676 0.32682 0.34492 0.34837 0.35976 0.36871 0.38601 0.38861 0.40537 0.41015 0.41452 0.46391 0.46874 0.47901 0.48296 0.49105 0.49366 0.52358 0.54447 0.54673 0.57720 0.58862 0.67357 0.69311 0.71415 0.76751 0.82191 0.84182 0.86687 0.91651 0.93211 0.95776 0.98157 0.99024 0.99484 1.00518 1.00858 1.03372 1.04062 1.08101 1.08199 1.09704 1.10659 1.12024 1.14914 1.16639 1.17524 1.18330 1.20469 1.21207 1.22546 1.23775 1.32002 1.36994 1.41417 1.54809 22.44035 22.54142 22.54223 22.59707 22.60770 22.63877 22.64872 22.66481 22.67259 22.67697 31.49874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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0.16524 0.22419 1.17432 0.81405 0.72761 0.58725 0.89683 0.80842 0.92695 0.00268 0.00395 0.11205 1.17432 0.81417 0.72361 0.65074 0.84616 0.89726 0.90618 0.04446 0.17882 0.18045 1.17432 0.81417 0.72361 0.65073 0.84626 0.89718 0.90616 0.04449 0.17881 0.18043 1.17429 0.81423 0.72307 0.62510 0.85315 0.90860 0.89576 0.03613 0.17454 0.15562 1.17429 0.81423 0.72307 0.62510 0.85313 0.90861 0.89578 0.03614 0.17450 0.15565 1.17431 0.81428 0.72399 0.61035 0.85253 0.89782 0.89979 0.04509 0.16596 0.17201 1.17431 0.81428 0.72399 0.61035 0.85255 0.89779 0.89980 0.04504 0.16597 0.17205 1.17469 0.81370 0.78791 0.37074 0.77162 0.94702 0.77435 0.23663 0.11065 0.23093 1.17426 0.81436 0.72471 0.68641 0.88085 0.91211 0.90769 0.16394 0.21930 0.21282 1.17426 0.81436 0.72471 0.68641 0.88076 0.91216 0.90774 0.16379 0.21938 0.21290 0.50795 0.25552 0.51192 0.27730 0.51276 0.28673 0.51192 0.27730 0.51276 0.28672 0.51247 0.26352 0.51312 0.30054 0.51247 0.26352 0.51312 0.30054 0.51394 0.28568 0.51414 0.29285 0.51414 0.29286 0.51394 0.28568 0.51125 0.27154 0.51053 0.27357 0.51090 0.27902 0.51125 0.27154 0.51090 0.27902 0.51053 0.27357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.022108 -0.054108 -0.416170 -0.416166 -0.360498 -0.360501 -0.356143 -0.356142 -0.218243 -0.696452 -0.696453 0.236530 0.210780 0.200516 0.210781 0.200520 0.224006 0.186339 0.224011 0.186341 0.200376 0.193008 0.193007 0.200373 0.217211 0.215903 0.210084 0.217210 0.210085 0.215904 0.00000 -1.35662967e-03 -1.58788087e+00 1.83223838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 -4.0360 0.4657 4.0628 -67.2595 -81.4504 -69.1539 -0.0187 0.0003 0.4003 5.3617 -8.8291 3.4674 -0.0187 0.0003 0.4003 -0.3095 -19.0313 -2.3746 -0.1517 4.5568 -5.5122 -0.0981 4.8206 2.3743 0.0074 -4364.6366 -637.6128 -164.9654 1.4968 0.9775 1.3244 -2.2065 0.9988 -11.3544 -809.5553 -754.3800 -125.0103 -5.5317 0.3409 0.4895 0 -446.5711458 5.026E-9 3.363E-5 3.9863213,-6.5642213,2.5779,-0.0139221,0.000245,0.2976134 C01 [X(C10H19N1)] -0.0013566 -1.5878809 0.1832238 @ -0.000009797 0.000186790 -0.000056491 -0.000012635 0.000024113 0.000005937 -0.000012352 -0.000019084 0.000020177 0.000013312 -0.000012772 0.000016742 0.000022686 -0.000008875 0.000002206 -0.000019690 -0.000008590 0.000001307 -0.000014921 0.000004000 0.000007895 0.000014800 0.000003046 0.000009347 0.000019932 -0.000203408 0.000048640 0.000049369 -0.000009284 -0.000006986 -0.000049374 -0.000008627 -0.000007808 -0.000001712 0.000005444 -0.000009359 0.000000788 0.000002950 -0.000033219 0.000000591 0.000004691 -0.000000391 0.000000264 0.000002126 -0.000034216 -0.000001651 0.000006987 0.000000464 -0.000002093 0.000011915 -0.000009109 -0.000008113 0.000007181 0.000028247 0.000001645 0.000009776 -0.000008938 0.000008585 0.000007005 0.000028630 -0.000000719 0.000000275 -0.000010820 0.000003284 -0.000016051 0.000007797 -0.000002671 -0.000016310 0.000007461 0.000000676 0.000000776 -0.000010942 -0.000009182 -0.000013683 -0.000014974 -0.000003368 0.000031046 -0.000010991 0.000001084 -0.000003955 0.000027425 0.000009180 -0.000014092 -0.000014844 -0.000001059 -0.000003903 0.000027731 0.000003139 0.000030514 -0.000010917 134.1137 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252837 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19494.inp" -scrdir="/scratch/" chk=000252837-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252837 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000036 0.033038 0.010684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.4218077372 148 340 148 43 43 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674019 0.000000 3.535208 1.559246 0.000000 3.534944 1.559245 2.586552 0.000000 3.818035 2.605929 1.543928 3.981228 0.000000 3.817423 2.605919 3.981224 1.543921 5.206335 0.000000 5.162745 3.979878 2.571567 5.156219 1.545999 6.526410 0.000000 5.162147 3.979858 5.156198 2.571544 6.526392 1.545999 7.722091 0.000000 1.193925 1.480175 2.499975 2.499969 3.054918 3.054823 4.480083 4.480030 0.000000 5.947158 5.178563 3.950809 6.508755 2.572732 7.776421 1.543825 9.069714 5.457238 0.000000 5.946356 5.178544 6.508741 3.950785 7.776414 2.572723 9.069726 1.543824 5.457117 10.343886 0.000000 3.184578 1.110905 2.179258 2.179244 2.812371 2.812400 4.250640 4.250626 2.091791 5.276842 5.276879 0.000000 3.617264 2.185324 1.107983 2.827135 2.183651 4.287774 2.802823 5.296448 2.764668 4.243855 6.712934 3.091129 0.000000 4.546850 2.165822 1.108748 2.746520 2.181691 4.179632 2.811940 5.172762 3.432874 4.247700 6.579823 2.510155 1.779642 0.000000 3.617067 2.185316 2.827073 1.107983 4.287770 2.183636 5.296422 2.802819 2.764707 6.712951 4.243809 3.091113 2.615408 3.090507 0.000000 4.546667 2.165835 2.746586 1.108752 4.179642 2.181698 5.172834 2.811889 3.432882 6.579836 4.247691 2.510109 3.090690 2.441175 1.779645 0.000000 3.156115 2.844425 2.181602 4.307731 1.108396 5.385143 2.178589 6.777687 2.712392 2.799054 7.937890 3.143458 2.543578 3.097249 4.518963 4.755492 0.000000 4.202580 2.839568 2.182114 4.260354 1.110111 5.308736 2.180043 6.687690 3.403803 2.798968 7.834469 2.591447 3.099372 2.530783 4.810864 4.363617 1.777012 0.000000 3.155384 2.844450 4.307713 2.181603 5.385180 1.108398 6.777698 2.178588 2.712318 7.937939 2.799000 3.143579 4.518887 4.755471 2.543535 3.097261 5.334159 5.547105 0.000000 4.201903 2.839540 4.260386 2.182115 5.308724 1.110110 6.687738 2.180047 3.403627 7.834458 2.799007 2.591458 4.810900 4.363712 3.099365 2.530827 5.546987 5.176438 1.777014 0.000000 5.209255 4.260012 2.796959 5.279235 2.177762 6.715249 1.109019 7.815397 4.625000 2.181166 9.215636 4.779104 2.570692 3.139349 5.184520 5.364373 2.529062 3.093118 6.909294 7.048957 0.000000 5.905753 4.259332 2.798062 5.241817 2.181582 6.656358 1.109467 7.738741 5.064780 2.181869 9.128723 4.439473 3.120211 2.581384 5.440772 5.020650 3.094328 2.536801 7.077681 6.764367 1.775675 0.000000 5.905247 4.259318 5.241853 2.798077 6.656344 2.181580 7.738791 1.109468 5.064740 9.128712 2.181873 4.439397 5.440924 5.020633 3.120300 2.581365 7.077676 6.764252 3.094328 2.536766 7.875773 7.596074 0.000000 5.208777 4.259974 5.279135 2.796889 6.715198 2.177765 7.815317 1.109020 4.625014 9.215591 2.181170 4.779076 5.184465 5.364153 2.570634 3.139202 6.909320 7.048880 2.529102 3.093123 7.750476 7.875571 1.775675 0.000000 6.938162 6.114802 4.768600 7.353414 3.536348 8.693369 2.203064 9.919564 6.448316 1.105314 11.248386 6.265097 4.928051 4.938080 7.481190 7.345533 3.813595 3.816782 8.897240 8.790605 2.527104 2.529983 9.920626 10.013679 0.000000 5.581938 5.338251 4.272915 6.747470 2.835497 7.932918 2.197245 9.286721 5.310378 1.106037 10.501442 5.496055 4.469215 4.810784 6.895563 6.991532 2.608693 3.156462 7.940044 8.033603 2.547234 3.107695 9.473356 9.391658 1.786966 0.000000 6.245018 5.342126 4.277090 6.722080 2.842376 7.887376 2.198553 9.226145 5.704225 1.106320 10.429384 5.206684 4.810806 4.467635 7.094832 6.733568 3.166669 2.615390 8.092528 7.788518 3.107989 2.547176 9.244751 9.499607 1.786866 1.785487 0.000000 6.937386 6.114785 7.353400 4.768580 8.693360 3.536344 9.919576 2.203067 6.448213 11.248384 1.105314 6.265123 7.481189 7.345504 4.928012 4.938067 8.897208 8.790595 3.813543 3.816824 10.013746 9.920615 2.530014 2.527093 12.113865 11.441654 11.364144 0.000000 6.244191 5.342144 6.722144 4.277113 7.887417 2.842388 9.226240 2.198553 5.704087 10.429432 1.106320 5.206758 7.094891 6.733683 4.810804 4.467699 8.092474 7.788577 3.166624 2.615454 9.499732 9.244902 2.547161 3.107992 11.364211 10.621122 10.397312 1.786866 0.000000 5.581025 5.338193 6.747381 4.272843 7.932870 2.835459 9.286657 2.197240 5.310209 10.501402 1.106039 5.496097 6.895423 6.991449 4.469093 4.810734 7.939952 8.033628 2.608599 3.156484 9.391571 9.473293 3.107697 2.547255 11.441600 10.543092 10.621080 1.786967 1.785488 0.000000 C10H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,7,8,5,6,3,4,9,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.2,11.1/rA:30N1CCCCCCCC2CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s7;s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5540570 0.3349391 0.3062490 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= 5460 NPrTT= 26853 LenC2= 4948 LenP2D= 16497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.280394801039 -446.351192204348 -0.070797403310 -446.487819151613 -0.136626947264 -445.710293503320 0.777525648293 -446.464698724834 -0.754405221514 -446.570887944971 -0.106189220137 -446.571061736177 -0.000173791206 -446.571152017871 -0.000090281693 -446.571158453927 -0.000006436056 -446.571154120800 0.000004333127 -446.571154139238 -0.000000018438 -446.571154136876 0.000000002362 -446.571154176769 -0.000000039894 -446.571154178631 -0.000000001862 -446.571154178662 -0.000000000031 -446.571154178664 -0.000000000002 -446.571154179 16 4.439932394631e+02 -2.195808966097e+03 7.248227647185e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454485. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 1.27D+02 4.68D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 1.12D+02 3.69D+00. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 6.76D-01 9.30D-02. 89 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 1.08D-04 1.33D-03. 34 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 8.65D-09 2.56D-05. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 3.30D-13 9.75D-08. 1 vectors produced by pass 6 Test12= 4.85D-15 1.08D-09 XBig12= 1.77D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.175 0.004 109.616 -0.001 -1.329 89.838 158.852 0.016 203.864 -0.003 -11.854 154.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020S 2018-02-15T16:05:30.000+01:00 -14.00716 -9.94759 -9.94106 -9.91020 -9.91019 -9.89550 -9.89549 -9.89479 -9.89479 -9.88264 -9.88263 -0.83140 -0.75961 -0.72257 -0.70084 -0.65671 -0.62158 -0.56370 -0.56309 -0.52465 -0.51716 -0.47122 -0.42212 -0.41032 -0.40189 -0.40009 -0.37225 -0.36884 -0.36437 -0.35242 -0.33481 -0.33030 -0.31228 -0.30800 -0.30610 -0.29602 -0.29511 -0.29072 -0.29065 -0.28362 -0.28066 -0.27730 -0.26684 -0.00727 -0.00711 0.06545 0.08620 0.08761 0.09597 0.09835 0.11027 0.11294 0.12554 0.13576 0.13651 0.15181 0.15571 0.15760 0.16094 0.16857 0.17438 0.17541 0.18081 0.18232 0.18873 0.19587 0.20489 0.20635 0.21113 0.21750 0.22833 0.23141 0.23855 0.25809 0.27153 0.27501 0.28330 0.28810 0.29221 0.30711 0.30922 0.31675 0.32681 0.34492 0.34836 0.35976 0.36872 0.38601 0.38861 0.40537 0.41015 0.41453 0.46391 0.46874 0.47901 0.48296 0.49104 0.49365 0.52357 0.54447 0.54673 0.57720 0.58862 0.67361 0.69312 0.71414 0.76750 0.82191 0.84182 0.86687 0.91651 0.93211 0.95775 0.98157 0.99024 0.99483 1.00518 1.00857 1.03372 1.04062 1.08101 1.08198 1.09704 1.10659 1.12024 1.14914 1.16639 1.17524 1.18330 1.20469 1.21207 1.22546 1.23776 1.32002 1.36992 1.41418 1.54809 22.44035 22.54142 22.54222 22.59707 22.60770 22.63877 22.64872 22.66481 22.67258 22.67697 31.49874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.022086 -0.054062 -0.416182 -0.416179 -0.360485 -0.360487 -0.356151 -0.356149 -0.218304 -0.696438 -0.696439 0.236530 0.210781 0.200518 0.210781 0.200522 0.224005 0.186333 0.224010 0.186335 0.200377 0.193011 0.193010 0.200374 0.217208 0.215899 0.210081 0.217207 0.210081 0.215899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.022086 0.182469 -0.004882 -0.004876 0.049853 0.049857 0.037236 0.037234 -0.218304 -0.053250 -0.053251 0.00000 -2.28036419e-04 -1.57638005e+00 2.64429013e-01 1.34175223e+02 3.82004476e-03 1.09615900e+02 -7.69827220e-04 -1.32875831e+00 8.98384153e+01 -6.2766 -2.2528 -0.0005 0.0002 0.0004 7.2283 41.4263 55.3433 55.9997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7752 55.1390 55.9913 71.4812 74.8172 116.1989 131.9075 150.1432 182.2406 220.5523 230.4377 231.9994 246.0302 278.1344 386.2647 394.6185 458.7124 552.4159 599.1584 728.6173 730.1737 754.9914 782.8295 830.9034 891.3542 892.8089 911.9359 953.8178 986.8338 1021.6666 1040.0380 1049.3627 1065.8876 1084.2405 1089.9905 1116.4267 1130.2630 1135.6654 1201.7729 1212.8126 1231.7157 1266.0234 1273.2234 1275.3728 1285.5690 1294.9813 1295.0919 1323.9380 1327.1448 1335.6853 1354.4843 1361.7738 1390.4666 1390.7031 1457.4847 1465.7418 1467.1965 1467.8700 1476.9246 1477.2571 1477.3165 1478.3858 1487.6768 1487.9566 2183.5249 2959.9953 2960.2694 2966.5320 2966.7275 2967.7759 2974.7676 2974.9339 2975.5904 2980.4300 3001.7686 3002.3509 3020.9857 3024.0906 3045.0029 3050.4036 3071.5341 3071.7243 3074.3669 3074.4654 3.3323 1.4975 2.4475 2.2258 3.9186 3.3957 2.2085 2.2957 2.6280 1.5369 1.1559 2.3132 2.7480 3.4131 2.7918 5.1825 3.1847 3.2549 3.8955 1.1745 1.0827 1.7045 1.1986 1.5110 1.7594 1.9025 1.2761 1.2951 4.3983 2.7762 1.4292 3.4240 2.4170 2.3647 1.9301 2.2768 1.5882 2.7877 1.5398 1.4219 1.2292 1.2778 1.2681 1.2708 1.1605 1.0752 1.0928 1.4272 1.2919 1.4025 1.5881 1.5713 1.2136 1.2162 1.0770 1.0697 1.0708 1.0742 1.0637 1.0424 1.0467 1.0679 1.0828 1.0842 12.5314 1.0593 1.0596 1.0691 1.0600 1.0702 1.0362 1.0362 1.0599 1.0622 1.0972 1.0973 1.1024 1.1023 1.1050 1.1036 1.1005 1.1005 1.0996 1.0996 0.0033 0.0027 0.0045 0.0067 0.0129 0.0270 0.0226 0.0305 0.0514 0.0440 0.0362 0.0734 0.0980 0.1556 0.2454 0.4755 0.3948 0.5852 0.8239 0.3674 0.3401 0.5724 0.4328 0.6146 0.8236 0.8935 0.6253 0.6942 2.5236 1.7073 0.9108 2.2215 1.6179 1.6379 1.3511 1.6720 1.1954 2.1184 1.3102 1.2323 1.0988 1.2067 1.2112 1.2178 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