Gaussian 09 GINC-KIMIK2026 CBGUSER 000279980 EM64L-G09RevD.01 22-Mar-2018 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 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8457.inp" -scrdir="/scratch/" chk=000279980.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 000279980 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 3 26 10 25 5 6 14 15 7 16 17 10 18 19 8 9 11 20 12 21 13 22 13 23 24 1.2144 1.4103 1.0202 1.4355 1.0203 1.5359 1.5354 1.1098 1.1086 1.504 1.1132 1.1087 1.5109 1.1066 1.1133 1.4033 1.4036 1.3975 1.0876 1.3971 1.0885 1.3983 1.0887 1.3987 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 10 10 18 5 5 8 7 7 11 7 7 12 1 1 3 8 8 13 9 9 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 10 25 25 6 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 8 9 9 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 12 24 24 105.1172 113.4608 104.0548 120.4181 112.069 109.8497 109.6571 110.0625 109.2478 105.7569 110.5937 110.0265 110.2413 110.6374 110.7197 104.4659 110.7692 109.9527 110.0147 112.2071 108.1714 105.5736 120.3025 120.1511 119.5453 120.1045 120.0637 119.8316 120.1126 119.9704 119.9169 118.9174 125.4738 115.08 120.2381 119.8275 119.9343 120.2341 119.8296 119.9363 119.7652 120.1284 120.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 2 2 25 25 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 4 4 18 18 19 19 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 25 1 6 1 6 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 8 9 8 9 8 9 1 3 1 3 1 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 54.8938 -172.4486 -23.1334 164.7493 -147.3139 40.5689 -175.3242 -52.7969 61.898 -52.6468 69.8806 -175.4246 63.1722 -174.3005 -59.6056 69.4451 -165.9637 -50.1008 -53.1116 71.4796 -172.6575 -168.8165 -44.2253 71.6376 -91.5622 88.0496 146.2679 -34.1204 30.9366 -149.4517 -84.1349 87.3883 152.5649 -35.9119 36.5119 -151.9649 179.7555 -0.3815 0.1414 -179.9956 -179.7465 0.3932 -0.1318 -179.9921 -0.0833 179.8565 -179.9466 -0.0069 0.064 -179.8678 179.9243 -0.0074 0.0145 179.9287 -179.9252 -0.011 -0.0049 -179.9191 179.9268 0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 27807 LenC2= 4986 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00208 0.00302 0.00347 0.00792 0.01364 0.01509 0.02046 0.02081 0.02082 0.02104 0.02108 0.02113 0.02116 0.02118 0.02195 0.03508 0.04190 0.04320 0.04785 0.04848 0.05351 0.05514 0.08538 0.09041 0.09463 0.12326 0.12715 0.12915 0.15078 0.15999 0.16000 0.16000 0.16004 0.16007 0.19908 0.21776 0.21999 0.22001 0.22095 0.23085 0.23426 0.23522 0.23868 0.24964 0.26379 0.28503 0.29558 0.31603 0.32180 0.32264 0.32628 0.32688 0.32803 0.32918 0.33065 0.34955 0.34975 0.35027 0.35090 0.35205 0.37725 0.40772 0.41625 0.41635 0.44638 0.45237 0.45760 0.45901 0.47536 0.50696 0.95250 RFO step: Lambda=-1.07053592D-07. 1 2 3 0.00156676 0.00000143 0.00000000 0.00000169 0.00000145 0.00000145 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 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 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 2.42780 2.71802 1.91848 2.59425 1.92331 2.93860 2.93620 2.09191 2.09270 2.87470 2.08638 2.09429 2.87175 2.09350 2.09349 2.68204 2.68254 2.67105 2.07451 2.67066 2.07356 2.67253 2.07160 2.67307 2.07150 2.07095 1.74632 2.05464 1.96064 2.26790 1.98045 1.90901 1.90314 1.91581 1.89161 1.85985 1.94729 1.89158 1.89154 1.93864 1.92330 1.86907 1.97327 1.91627 1.90593 1.91377 1.88388 1.86747 2.11259 2.10518 2.06488 2.11188 2.08253 2.08874 2.11081 2.08064 2.09168 2.05025 2.19951 2.03342 2.09616 2.09317 2.09384 2.09716 2.09238 2.09363 2.08548 2.09877 2.09892 -0.00153 3.14033 -0.00557 3.13962 3.13571 -0.00229 -3.12079 -0.98094 1.04177 -0.97529 1.16457 -3.09591 1.05228 -3.09105 -1.06835 1.26891 -2.87107 -0.82864 -0.87284 1.27036 -2.97039 -2.89768 -0.75447 1.28796 -1.54959 1.55621 2.62093 -0.55645 0.55251 -2.62488 -0.93937 2.19828 -3.08397 0.05368 1.17073 -1.97480 3.10539 -0.04632 -0.00121 3.13026 -3.10511 0.04719 0.00165 -3.12924 -0.00098 3.13500 -3.13241 0.00357 0.00010 -3.13559 3.13092 -0.00477 0.00274 3.13821 -3.13324 0.00224 -0.00231 -3.13778 3.13337 -0.00210 0.00016 -0.00005 -0.00003 -0.00004 0.00002 -0.00004 0.00004 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 0.00002 0.00002 0.00008 -0.00010 -0.00005 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00010 -0.00014 0.00006 -0.00013 0.00006 -0.00015 0.00012 0.00001 0.00001 0.00010 0.00001 -0.00001 -0.00014 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 0.00063 -0.00063 -0.00007 0.00001 0.00021 -0.00004 -0.00003 -0.00008 0.00013 0.00002 0.00006 -0.00006 -0.00011 -0.00005 -0.00010 0.00003 -0.00013 0.00027 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00016 0.00015 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00263 -0.00038 -0.00001 0.00276 0.00313 0.00009 0.00011 0.00010 0.00000 0.00002 0.00001 0.00003 0.00005 0.00004 -0.00037 -0.00007 -0.00014 -0.00030 -0.00001 -0.00008 -0.00017 0.00013 0.00006 -0.00092 -0.00084 -0.00099 -0.00091 -0.00082 -0.00074 -0.00247 -0.00287 -0.00263 -0.00303 -0.00273 -0.00314 0.00010 0.00006 0.00002 -0.00002 -0.00009 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00005 0.00002 -0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00004 0.00009 -0.00011 -0.00006 0.00005 -0.00002 -0.00005 0.00011 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00014 0.00002 -0.00016 -0.00015 0.00001 0.00006 0.00000 0.00004 0.00005 0.00003 -0.00017 0.00004 -0.00003 -0.00001 0.00013 -0.00008 0.00000 -0.00003 0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00005 -0.00050 -0.00053 -0.00003 -0.00005 0.00008 -0.00005 0.00004 -0.00002 -0.00015 -0.00006 0.00009 -0.00004 0.00005 -0.00023 -0.00021 -0.00019 -0.00013 -0.00011 -0.00009 -0.00022 -0.00020 -0.00018 -0.00070 -0.00082 -0.00049 -0.00061 -0.00063 -0.00074 0.00121 0.00124 0.00123 0.00125 0.00114 0.00117 -0.00012 -0.00004 -0.00001 0.00007 0.00010 0.00004 -0.00001 -0.00007 0.00003 0.00003 -0.00005 -0.00006 0.00001 -0.00003 0.00007 0.00002 -0.00004 0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00006 0.00000 0.00019 -0.00025 0.00000 -0.00009 0.00004 -0.00019 0.00023 0.00000 -0.00001 0.00005 0.00002 0.00001 -0.00011 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00014 0.00065 -0.00079 -0.00022 0.00001 0.00028 -0.00003 0.00001 -0.00003 0.00016 -0.00014 0.00011 -0.00009 -0.00011 0.00008 -0.00018 0.00002 -0.00017 0.00033 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00008 -0.00018 0.00026 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00041 -0.00258 -0.00088 -0.00053 0.00273 0.00307 0.00017 0.00006 0.00014 -0.00002 -0.00013 -0.00005 0.00011 0.00000 0.00008 -0.00060 -0.00028 -0.00033 -0.00043 -0.00011 -0.00017 -0.00038 -0.00007 -0.00012 -0.00162 -0.00165 -0.00148 -0.00151 -0.00145 -0.00149 -0.00125 -0.00163 -0.00140 -0.00178 -0.00159 -0.00197 -0.00002 0.00002 0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00005 0.00004 2.42798 2.71778 1.91847 2.59416 1.92334 2.93841 2.93643 2.09191 2.09269 2.87475 2.08640 2.09430 2.87164 2.09349 2.09349 2.68201 2.68255 2.67106 2.07451 2.67064 2.07357 2.67252 2.07159 2.67309 2.07149 2.07096 1.74638 2.05479 1.96129 2.26711 1.98023 1.90902 1.90342 1.91578 1.89161 1.85982 1.94745 1.89144 1.89164 1.93855 1.92319 1.86915 1.97309 1.91629 1.90576 1.91410 1.88386 1.86749 2.11259 2.10517 2.06489 2.11188 2.08251 2.08876 2.11080 2.08063 2.09170 2.05017 2.19932 2.03368 2.09614 2.09318 2.09385 2.09716 2.09240 2.09362 2.08550 2.09877 2.09890 -0.00112 3.13774 -0.00644 3.13909 3.13844 0.00078 -3.12062 -0.98088 1.04191 -0.97531 1.16444 -3.09596 1.05239 -3.09105 -1.06827 1.26832 -2.87135 -0.82897 -0.87327 1.27025 -2.97056 -2.89806 -0.75454 1.28784 -1.55121 1.55455 2.61945 -0.55797 0.55106 -2.62636 -0.94062 2.19665 -3.08536 0.05191 1.16914 -1.97677 3.10537 -0.04630 -0.00120 3.13031 -3.10510 0.04720 0.00163 -3.12926 -0.00097 3.13502 -3.13245 0.00354 0.00011 -3.13561 3.13093 -0.00479 0.00272 3.13820 -3.13327 0.00222 -0.00230 -3.13778 3.13342 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000022 0.005998 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511196e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 3 26 10 25 5 6 14 15 7 16 17 10 18 19 8 9 11 20 12 21 13 22 13 23 24 1.2847 1.4383 1.0152 1.3728 1.0178 1.555 1.5538 1.107 1.1074 1.5212 1.1041 1.1083 1.5197 1.1078 1.1078 1.4193 1.4195 1.4135 1.0978 1.4133 1.0973 1.4142 1.0962 1.4145 1.0962 1.0959 -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 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 3 2 2 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 10 10 18 5 5 8 7 7 11 7 7 12 1 1 3 8 8 13 9 9 13 11 11 12 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 10 25 25 6 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 8 9 9 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 12 24 24 100.057 117.7224 112.3365 129.9411 113.4716 109.3782 109.0419 109.7679 108.3811 106.5614 111.5714 108.3797 108.377 111.0761 110.197 107.0896 113.0603 109.7939 109.2018 109.6508 107.9385 106.9979 121.0427 120.6178 118.3087 121.0016 119.32 119.6758 120.9408 119.212 119.8444 117.4708 126.0225 116.5064 120.101 119.9299 119.9684 120.1582 119.8847 119.9562 119.4895 120.2505 120.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 2 2 25 25 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 4 4 18 18 19 19 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 25 1 6 1 6 7 16 17 7 16 17 7 16 17 10 18 19 10 18 19 10 18 19 8 9 8 9 8 9 1 3 1 3 1 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 -0.0875 179.9275 -0.319 179.8871 179.6629 -0.131 -178.8082 -56.2037 59.6889 -55.8799 66.7247 -177.3827 60.291 -177.1044 -61.2118 72.7033 -164.5001 -47.4775 -50.0103 72.7864 -170.191 -166.0248 -43.2281 73.7944 -88.7851 89.164 150.1684 -31.8825 31.6565 -150.3944 -53.822 125.9519 -176.6982 3.0757 67.0782 -113.1479 177.9258 -2.6542 -0.0695 179.3505 -177.9096 2.7038 0.0945 -179.292 -0.056 179.6225 -179.4739 0.2045 0.0057 -179.6559 179.3884 -0.2732 0.157 179.8065 -179.5213 0.1281 -0.1323 -179.7817 179.5291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.636797 0.000000 2.285093 1.410284 0.000000 3.219789 4.569701 3.267610 0.000000 3.250666 5.199358 4.131820 1.535866 0.000000 2.426376 3.730734 2.486423 1.535352 2.547189 0.000000 4.569377 6.263458 5.203559 2.499213 1.504043 3.870266 0.000000 5.763752 7.543941 6.399710 3.347388 2.522126 4.731674 1.403260 0.000000 4.928024 6.247601 5.349595 3.313585 2.520512 4.646058 1.403608 2.425231 0.000000 1.214438 2.379431 1.435541 2.507042 3.102015 1.510884 4.410529 5.549051 4.836400 0.000000 6.986363 8.614814 7.498670 4.563341 3.805974 6.023609 2.426846 1.397545 2.796402 6.776691 0.000000 6.315884 7.508204 6.626903 4.538282 3.804596 5.956342 2.426844 2.796516 1.397081 6.207650 2.419439 0.000000 7.224713 8.602773 7.600214 5.054987 4.309616 6.547617 2.805583 2.424188 2.424089 7.060105 1.398318 1.398724 0.000000 3.506708 4.279170 2.989296 1.109772 2.178988 2.181266 2.692680 3.688559 3.045444 2.706636 4.682317 4.195289 4.894362 0.000000 4.236807 5.504198 4.137918 1.108583 2.175624 2.169896 2.772792 3.160061 3.768658 3.453831 4.329226 4.790150 5.024963 1.768821 0.000000 2.515873 4.602864 3.772007 2.183861 1.113243 2.745671 2.163729 3.381670 2.689281 2.721834 4.544701 4.056893 4.816789 2.587388 3.098565 0.000000 3.576162 5.825346 4.788318 2.183217 1.108724 2.818488 2.161336 2.677785 3.388683 3.555045 4.050350 4.550291 4.816913 3.099907 2.515565 1.756483 0.000000 3.280842 3.940543 2.649904 2.177493 3.490105 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2.464817 2.819465 1.413253 6.451654 2.443463 0.000000 7.127181 9.238162 8.401172 5.127963 4.374494 6.648768 2.853762 2.450107 2.450882 7.283950 1.414242 1.414530 0.000000 3.245614 4.639423 3.578153 1.106990 2.187675 2.191594 2.755545 3.751007 3.139845 2.745136 4.765748 4.299212 4.996277 0.000000 4.172713 5.706832 4.405353 1.107408 2.183619 2.173875 2.785332 3.164145 3.800637 3.486039 4.339580 4.823822 5.050915 1.775005 0.000000 2.426599 4.936747 4.205445 2.172516 1.104067 2.797926 2.177394 3.425898 2.718923 2.878253 4.611418 4.111625 4.889326 2.545316 3.084186 0.000000 3.630481 5.998301 4.973089 2.175553 1.108251 2.826902 2.169439 2.711905 3.418178 3.642799 4.104534 4.602530 4.880969 3.090595 2.505024 1.779417 0.000000 3.367999 3.949301 2.512471 2.192556 3.532756 1.107831 4.723730 5.425387 5.533822 2.160781 6.675417 6.763433 7.265589 2.614265 2.405097 3.853250 3.743860 0.000000 2.860621 4.362874 3.123553 2.184891 2.747866 1.107826 4.189563 4.866192 5.212671 2.138621 6.254149 6.527525 6.975710 3.095698 2.593467 2.982689 2.525727 1.781047 0.000000 5.918552 8.135121 6.995667 3.465139 2.763568 4.667772 2.178391 1.097783 3.433274 5.775070 2.177024 3.917206 3.442306 4.089396 3.035258 3.748012 2.506948 5.242312 4.546543 0.000000 4.158514 6.163658 5.644589 3.460082 2.752867 4.630669 2.177040 3.432027 1.097283 4.610843 3.917969 2.178245 3.443601 3.035609 4.135023 2.509355 3.739035 5.439043 5.183746 4.340317 0.000000 7.882149 10.069402 9.014744 5.425944 4.737490 6.854507 3.455116 2.178490 3.916946 7.842796 1.096242 3.438353 2.179609 5.657276 4.982257 5.560221 4.806600 7.365746 6.928538 2.503926 5.014166 0.000000 6.661841 8.554236 8.010705 5.422768 4.731774 6.829632 3.454321 3.915628 2.177775 7.029204 3.438174 1.096188 2.179692 4.948054 5.719853 4.812803 5.551391 7.507351 7.363599 5.013357 2.505499 4.346278 0.000000 8.183005 10.250491 9.436709 6.184524 5.470369 7.717300 3.949659 3.444360 3.444951 8.348419 2.182355 2.182706 1.095901 5.998018 6.055825 5.965708 5.957398 8.296961 8.058661 4.348184 4.349678 2.513936 2.514137 0.000000 3.247402 2.053603 1.017770 3.973538 5.124162 2.765858 6.356707 7.356750 6.796813 2.171290 8.556666 8.078469 8.880756 3.911696 4.552385 4.963320 5.520924 2.378891 3.442301 7.362836 6.330847 9.380652 8.593595 9.898869 0.000000 1.981745 1.015214 1.899841 4.661468 5.076014 3.777994 6.273963 7.563861 6.376027 2.264509 8.716389 7.705051 8.782610 4.520824 5.657997 4.345844 5.570098 4.214307 4.275567 7.795104 5.590531 9.693482 8.026600 9.796594 2.788756 0.000000 2.2622324 0.2851107 0.2669466 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 27807 LenC2= 4940 LenP2D= 16789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.14D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.971659541301 -592.938898458036 0.032761083266 -593.148616143906 -0.209717685871 -593.172022354964 -0.023406211057 -593.239357267390 -0.067334912427 -593.241882757526 -0.002525490136 -593.242273269531 -0.000390512004 -593.242298632972 -0.000025363441 -593.242299184228 -0.000000551256 -593.242262096529 0.000037087699 -593.242262177360 -0.000000080831 -593.242262175990 0.000000001370 -593.242262214848 -0.000000038857 -593.242262217056 -0.000000002209 -593.242262217254 -0.000000000198 -593.242262217254 0.000000000000 -593.242262217265 -0.000000000010 -593.242262217 17 5.908993829754e+02 -2.868630428318e+03 9.422838699318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70211615e-01 -4.66696678e-01 9.49477414e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002805906 0.015963416 -0.072472250 0.012556092 0.038185685 -0.026470489 -0.011800972 -0.027587429 0.001100537 -0.003999422 -0.000987498 0.006879179 0.004667884 0.002366421 -0.010640412 0.006718103 -0.012830349 0.003424140 0.007989833 -0.003976404 -0.006934493 -0.000325911 -0.003069810 0.000635723 0.002358020 0.003087694 0.000410938 0.000634611 -0.008340391 0.072506669 -0.008183170 -0.007410348 0.001963920 -0.001853491 0.010934568 0.001342171 -0.009260450 0.003247678 0.001688070 0.000469867 -0.001077292 -0.001614715 -0.000261254 -0.000190134 -0.001496448 -0.001810944 -0.001216437 0.004622808 -0.000203625 -0.001343426 0.003250132 0.001459582 0.003336955 0.001494102 -0.000718203 0.005242569 0.000818811 0.001922949 -0.005980790 -0.001083759 0.004677085 0.003127057 -0.001367501 -0.004124860 -0.003196923 0.000503721 -0.001262257 0.004943535 0.000190094 -0.005345521 0.001828840 0.000791684 -0.006197083 -0.005270219 0.007198144 0.009087232 -0.009786968 0.013259223 0.072506669 0.014192184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.259374829050 -593.259392200786 -0.000017371736 -593.259392258675 -0.000000057889 -593.259392258016 0.000000000660 -593.259392287125 -0.000000029110 -593.259392289202 -0.000000002076 -593.259392289279 -0.000000000078 -593.259392289281 -0.000000000001 -593.259392289293 -0.000000000012 -593.259392289 9 5.903198331062e+02 -2.842925932317e+03 9.297947599481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V -18.813620 -18.750278 -14.087429 -10.015977 -9.926771 -9.909327 -9.909144 -9.902297 -9.901685 -9.900897 -9.899741 -9.898328 -9.892681 -1.019377 -0.938413 -0.801882 -0.772970 -0.730462 -0.686511 -0.668316 -0.631290 -0.589523 -0.553988 -0.540392 -0.515902 -0.491393 -0.461356 -0.454244 -0.420206 -0.408120 -0.406201 -0.388597 -0.375848 -0.367296 -0.365037 -0.356859 -0.342203 -0.334735 -0.325881 -0.305740 -0.303839 -0.292427 -0.288519 -0.286559 -0.226956 -0.220740 -0.212608 -0.202570 -0.036668 -0.033140 -0.030030 0.001481 0.048003 0.085928 0.092322 0.095507 0.100812 0.114279 0.120282 0.125440 0.135959 0.140846 0.148512 0.152337 0.158335 0.171951 0.179214 0.190185 0.201929 0.213398 0.226333 0.235071 0.243866 0.260254 0.269924 0.275784 0.293447 0.300232 0.307613 0.318941 0.328921 0.337783 0.345330 0.356099 0.366356 0.367174 0.376382 0.381793 0.397165 0.403785 0.409488 0.412787 0.416217 0.430946 0.439851 0.452518 0.460005 0.470268 0.491643 0.502828 0.512604 0.551725 0.560345 0.562233 0.596318 0.615998 0.620363 0.635755 0.638057 0.659688 0.669299 0.686511 0.740198 0.750225 0.781622 0.791573 0.795942 0.824617 0.889144 0.911793 0.918863 0.930251 0.933180 0.949376 0.964104 1.004126 1.019298 1.043716 1.067032 1.095628 1.113404 1.137604 1.165162 1.179079 1.225254 1.238094 1.278328 1.323400 1.326227 1.408135 1.497724 1.594535 1.659986 22.316178 22.405325 22.531534 22.558389 22.577863 22.637553 22.655092 22.681416 22.692704 22.781661 31.402879 41.440772 41.538039 29.118717 29.118222 22.046035 15.957605 15.956550 15.955686 15.958506 15.956034 15.955964 15.956379 15.955047 15.954962 15.956479 2.348049 2.706552 2.278902 1.473262 1.456132 1.579298 1.602699 1.627950 1.701604 1.441278 1.428385 1.387450 1.841596 1.356430 1.023210 1.246850 1.311244 1.283778 1.339161 1.593399 1.217822 1.459655 1.948845 1.686893 1.595462 1.259857 1.207557 1.145340 1.836096 1.401002 1.510893 2.263640 1.155189 1.247176 2.351073 2.016078 1.373451 1.635460 2.911978 1.425062 1.360231 1.238638 1.521062 1.494406 1.129888 1.131343 1.271197 1.167541 1.155752 1.299482 1.279607 1.289460 1.372184 1.376465 1.448671 1.556871 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85921 0.96933 0.87109 1.21209 1.12082 1.04205 0.46309 0.37358 0.28838 1.13255 0.85919 0.96833 0.92784 1.15394 1.07273 1.14170 0.42512 0.35877 0.33829 1.15929 0.83104 0.84390 0.70195 1.00809 0.98958 1.04449 0.21808 0.26626 0.26587 1.17434 0.81423 0.72741 0.62556 0.83323 0.92713 0.88191 0.04900 0.21812 0.13432 1.17425 0.81416 0.71990 0.71047 0.87021 0.93672 0.87433 0.09064 0.25625 0.13137 1.17425 0.81420 0.72487 0.65917 0.87864 0.88246 0.91925 0.10412 0.15525 0.18009 1.17443 0.81397 0.75740 0.39771 0.90195 0.91403 0.75451 -0.16169 -0.24506 0.18875 1.17440 0.81405 0.75152 0.55071 0.91206 0.92920 0.76926 0.05212 0.20480 0.25364 1.17440 0.81404 0.75182 0.55577 0.92130 0.92167 0.76681 0.13370 0.12314 0.25093 1.17454 0.81415 0.79231 0.22181 0.82138 0.84559 0.81599 0.04380 0.10042 0.06066 1.17442 0.81415 0.75561 0.51860 0.91997 0.92421 0.75807 0.07688 0.04246 0.24376 1.17442 0.81415 0.75585 0.51872 0.90952 0.93575 0.75664 -0.01276 0.13306 0.24020 1.17442 0.81418 0.75456 0.53235 0.92853 0.91038 0.76416 0.13507 -0.01499 0.24577 0.51261 0.26327 0.51400 0.26194 0.50793 0.21716 0.51332 0.29290 0.51208 0.28242 0.50664 0.26101 0.51657 0.25505 0.51568 0.24403 0.51647 0.26152 0.51631 0.26061 0.51611 0.25765 0.48800 0.17970 0.45844 0.16343 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.332164 -0.378458 -0.328537 -0.385261 -0.578286 -0.492302 0.504002 -0.411758 -0.413595 0.309336 -0.228140 -0.225562 -0.244435 0.224121 0.224062 0.274912 0.193781 0.205498 0.232349 0.228384 0.240292 0.222013 0.223084 0.226238 0.332298 0.378128 0.00000 3.90818598e-02 -8.93821064e-01 1.04285132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0993 -2.2719 2.6507 3.4925 -77.5659 -71.8920 -79.1041 -7.6078 5.9627 -2.0034 -1.3786 4.2953 -2.9168 -7.6078 5.9627 -2.0034 -59.8526 -11.3967 -7.8501 -12.5084 -33.8938 23.3869 27.1786 -8.2721 -11.1471 -11.0126 -4408.2852 -512.4858 -232.7550 -235.7582 -81.9703 -84.0820 14.5332 -51.8958 20.7676 -790.5493 -748.2711 -137.4716 -51.5039 -55.8445 -32.0000 0 -593.2593923 3.627E-9 4.359E-5 -1.02494,3.1934731,-2.1685331,-5.656224,4.4331171,-1.4894798 C01 [X(C10H13N1O2)] 0.0390819 -0.8938211 1.0428513 @ -0.000034780 0.000078774 -0.000128666 -0.000065989 -0.000029469 -0.000024928 0.000073841 0.000152770 -0.000066287 -0.000085359 0.000021132 -0.000017258 0.000052608 -0.000015313 0.000026696 0.000073963 0.000004985 -0.000001253 -0.000009404 -0.000004814 -0.000021266 0.000002542 0.000005164 -0.000003248 -0.000007921 0.000004839 0.000000784 0.000045597 -0.000130987 0.000192664 -0.000004089 -0.000002727 0.000001253 0.000006590 -0.000000472 -0.000011598 0.000001320 -0.000008201 -0.000006431 0.000001640 0.000003080 -0.000004654 0.000010334 0.000008362 0.000016411 0.000002174 0.000010048 0.000012517 -0.000011267 -0.000015862 0.000012843 -0.000011283 -0.000005717 0.000008299 -0.000010109 0.000004062 0.000005526 0.000003835 -0.000005836 0.000005098 0.000003236 -0.000003644 -0.000009832 0.000001264 -0.000001441 0.000000891 -0.000002085 -0.000002337 -0.000013070 -0.000002533 0.000000078 -0.000009389 -0.000057266 -0.000063380 0.000019996 0.000023141 -0.000003095 0.000014903 166.11249999999995 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000279980 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9270.inp" -scrdir="/scratch/" chk=000279980-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 000279980 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000181 0.000059 0.092192 0.032408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.699505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.5519631522 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637928 0.000000 2.272080 1.438316 0.000000 3.112272 4.817878 3.623284 0.000000 3.189063 5.510350 4.540046 1.555042 0.000000 2.501262 3.785831 2.460927 1.553773 2.599436 0.000000 4.469364 6.728467 5.812853 2.543962 1.521228 3.941379 0.000000 5.722445 7.958622 6.921152 3.387497 2.560315 4.783302 1.419274 0.000000 4.774732 6.893649 6.190578 3.385502 2.555165 4.763943 1.419538 2.437267 0.000000 1.284735 2.406335 1.372816 2.563858 3.235372 1.519666 4.584540 5.702430 5.073282 0.000000 6.932327 9.123717 8.134579 4.618066 3.862372 6.092110 2.465508 1.413460 2.820730 6.959007 0.000000 6.170706 8.208308 7.520599 4.615884 3.858326 6.076280 2.464816 2.819464 1.413253 6.451653 2.443462 0.000000 7.127181 9.238162 8.401171 5.127962 4.374494 6.648768 2.853762 2.450106 2.450882 7.283950 1.414241 1.414530 0.000000 3.245614 4.639423 3.578152 1.106989 2.187675 2.191594 2.755546 3.751007 3.139846 2.745136 4.765748 4.299212 4.996278 0.000000 4.172713 5.706832 4.405353 1.107408 2.183619 2.173875 2.785332 3.164145 3.800637 3.486039 4.339580 4.823822 5.050915 1.775004 0.000000 2.426599 4.936747 4.205445 2.172515 1.104066 2.797926 2.177394 3.425897 2.718923 2.878253 4.611418 4.111624 4.889325 2.545316 3.084185 0.000000 3.630481 5.998301 4.973088 2.175552 1.108252 2.826902 2.169439 2.711906 3.418179 3.642799 4.104535 4.602530 4.880969 3.090594 2.505024 1.779418 0.000000 3.367999 3.949301 2.512471 2.192557 3.532756 1.107831 4.723730 5.425387 5.533821 2.160780 6.675417 6.763432 7.265589 2.614264 2.405097 3.853250 3.743860 0.000000 2.860621 4.362874 3.123553 2.184891 2.747866 1.107825 4.189563 4.866192 5.212670 2.138621 6.254148 6.527524 6.975709 3.095697 2.593466 2.982689 2.525726 1.781047 0.000000 5.918552 8.135121 6.995667 3.465139 2.763568 4.667772 2.178391 1.097783 3.433274 5.775070 2.177025 3.917206 3.442305 4.089396 3.035258 3.748012 2.506948 5.242312 4.546542 0.000000 4.158515 6.163658 5.644588 3.460081 2.752867 4.630670 2.177041 3.432027 1.097283 4.610844 3.917969 2.178244 3.443601 3.035610 4.135023 2.509355 3.739036 5.439044 5.183746 4.340317 0.000000 7.882149 10.069402 9.014744 5.425944 4.737489 6.854507 3.455115 2.178490 3.916945 7.842796 1.096241 3.438352 2.179608 5.657276 4.982257 5.560220 4.806600 7.365746 6.928537 2.503926 5.014166 0.000000 6.661841 8.554235 8.010705 5.422768 4.731774 6.829632 3.454321 3.915628 2.177775 7.029204 3.438174 1.096189 2.179693 4.948055 5.719853 4.812803 5.551392 7.507351 7.363598 5.013357 2.505498 4.346278 0.000000 8.183005 10.250491 9.436708 6.184523 5.470369 7.717300 3.949659 3.444359 3.444951 8.348419 2.182354 2.182707 1.095901 5.998018 6.055825 5.965708 5.957398 8.296961 8.058660 4.348184 4.349678 2.513936 2.514138 0.000000 3.247403 2.053604 1.017771 3.973539 5.124162 2.765859 6.356707 7.356750 6.796813 2.171290 8.556666 8.078469 8.880756 3.911696 4.552385 4.963320 5.520924 2.378891 3.442301 7.362836 6.330848 9.380651 8.593595 9.898869 0.000000 1.981745 1.015214 1.899841 4.661468 5.076013 3.777994 6.273963 7.563861 6.376026 2.264509 8.716389 7.705050 8.782610 4.520824 5.657997 4.345844 5.570098 4.214306 4.275566 7.795104 5.590531 9.693481 8.026599 9.796594 2.788756 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,4,8,9,5,6,7,10,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:26O1ONCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s7;s7;s1s3s6;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s9;s11;s12;s13;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2622326 0.2851107 0.2669466 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= 27807 LenC2= 4940 LenP2D= 16789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.14D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.987629526837 -592.846898932176 0.140730594660 -593.159470693805 -0.312571761628 -593.180300054638 -0.020829360834 -593.245155315512 -0.064855260874 -593.258089492052 -0.012934176540 -593.259263365219 -0.001173873167 -593.259359129461 -0.000095764242 -593.259362529093 -0.000003399632 -593.259411976150 -0.000049447056 -593.259411460759 0.000000515391 -593.259412196609 -0.000000735850 -593.259412190431 0.000000006178 -593.259412216082 -0.000000025651 -593.259412217076 -0.000000000994 -593.259412217143 -0.000000000067 -593.259412217143 0.000000000000 -593.259412217 17 5.903196149003e+02 -2.842925565284e+03 9.297945750145e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.54D+02 6.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.35D+01 1.29D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.49D-01 7.17D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 5.49D-05 7.89D-04. 47 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.47D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.22D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 3.57D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.379 -4.201 117.742 -1.634 -1.164 76.351 266.204 -11.815 233.481 1.350 -1.820 139.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.700S 2018-03-22T01:54:07.000+01:00 -18.81363 -18.75027 -14.08744 -10.01599 -9.92677 -9.90933 -9.90915 -9.90230 -9.90169 -9.90090 -9.89975 -9.89833 -9.89269 -1.01938 -0.93841 -0.80189 -0.77297 -0.73046 -0.68651 -0.66832 -0.63129 -0.58953 -0.55399 -0.54039 -0.51590 -0.49140 -0.46136 -0.45424 -0.42021 -0.40812 -0.40621 -0.38860 -0.37585 -0.36730 -0.36504 -0.35686 -0.34221 -0.33474 -0.32589 -0.30574 -0.30385 -0.29243 -0.28852 -0.28656 -0.22695 -0.22074 -0.21260 -0.20257 -0.03667 -0.03313 -0.03004 0.00147 0.04800 0.08592 0.09231 0.09551 0.10081 0.11428 0.12029 0.12544 0.13595 0.14085 0.14850 0.15234 0.15833 0.17195 0.17921 0.19018 0.20192 0.21338 0.22632 0.23505 0.24388 0.26022 0.26992 0.27577 0.29335 0.30022 0.30759 0.31891 0.32892 0.33777 0.34533 0.35612 0.36635 0.36716 0.37639 0.38180 0.39711 0.40375 0.40943 0.41276 0.41619 0.43095 0.43990 0.45251 0.46002 0.47026 0.49165 0.50282 0.51261 0.55172 0.56034 0.56218 0.59634 0.61605 0.62034 0.63577 0.63807 0.65967 0.66926 0.68649 0.74021 0.75030 0.78163 0.79158 0.79596 0.82462 0.88914 0.91179 0.91887 0.93024 0.93317 0.94939 0.96411 1.00412 1.01930 1.04368 1.06705 1.09561 1.11334 1.13759 1.16515 1.17908 1.22524 1.23808 1.27832 1.32342 1.32621 1.40813 1.49774 1.59453 1.65998 22.31617 22.40531 22.53153 22.55839 22.57786 22.63755 22.65509 22.68141 22.69269 22.78166 31.40287 41.44076 41.53805 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.332123 -0.378442 -0.328549 -0.385220 -0.578297 -0.492310 0.503721 -0.411649 -0.413381 0.309212 -0.228111 -0.225510 -0.244480 0.224141 0.224047 0.274909 0.193797 0.205513 0.232372 0.228346 0.240264 0.221992 0.223051 0.226263 0.332307 0.378135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.332123 -0.000307 0.003758 0.062969 -0.109590 -0.054425 0.503721 -0.183303 -0.173116 0.309212 -0.006119 -0.002459 -0.018217 0.00000 -3.79722535e-02 -1.06540239e+00 -8.66925222e-01 1.64378853e+02 -4.20116064e+00 1.17741983e+02 -1.63392223e+00 -1.16410109e+00 7.63510468e+01 -0.0005 -0.0005 -0.0001 2.6054 5.9497 17.1177 23.4722 25.8519 33.9395 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 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 23.2619 25.7417 33.8756 88.0524 105.9294 160.4695 211.1051 247.4932 271.3365 308.4211 340.7770 383.9736 403.6044 433.0989 498.6910 518.0589 580.0202 602.7203 617.7058 697.4020 706.4234 754.6782 788.2328 810.9405 854.4625 858.8935 908.2225 922.5956 975.9620 978.4448 989.9105 993.2271 1008.1347 1026.7494 1032.6398 1065.9337 1087.7994 1145.7405 1171.1322 1176.6786 1186.4545 1218.1083 1239.9408 1279.5677 1302.5978 1320.6777 1328.2978 1342.1296 1375.2082 1381.9401 1439.8510 1449.1500 1468.5454 1483.7021 1489.6218 1491.9607 1570.3046 1592.5348 1614.3583 2979.9001 2984.7878 2991.4607 3036.0570 3044.5240 3070.4677 3111.0555 3116.6302 3130.4508 3141.7007 3160.7380 3215.1028 3619.8210 7.4117 3.9130 4.9477 3.6318 4.2987 3.7822 5.4018 3.2048 3.2787 4.0251 2.3478 1.5250 2.8241 2.2262 3.2568 1.1964 2.9814 3.5961 6.3525 2.8039 1.7521 2.0274 1.5452 2.4035 1.2530 2.4684 2.5635 1.7963 1.4600 3.1096 6.0106 1.3330 2.6174 2.1944 2.2392 2.7843 1.6325 1.2189 1.0570 1.2871 1.1160 2.4653 1.2945 1.2749 1.2679 1.3573 1.2460 1.5527 1.8361 7.6582 2.1595 1.1409 1.0947 2.2997 1.9529 1.1205 3.3747 5.9927 6.1697 1.0594 1.0628 1.0631 1.0997 1.0997 1.1016 1.0869 1.0865 1.0910 1.0959 1.1015 1.0630 1.0832 0.0024 0.0015 0.0033 0.0166 0.0284 0.0574 0.1418 0.1157 0.1422 0.2256 0.1606 0.1325 0.2710 0.2460 0.4772 0.1892 0.5910 0.7697 1.4281 0.8035 0.5152 0.6803 0.5656 0.9313 0.5390 1.0729 1.2459 0.9008 0.8194 1.7540 3.4702 0.7748 1.5673 1.3630 1.4069 1.8639 1.1381 0.9427 0.8541 1.0500 0.9256 2.1552 1.1726 1.2299 1.2675 1.3949 1.2953 1.6479 2.0459 8.6169 2.6378 1.4117 1.3910 2.9827 2.5532 1.4696 4.9028 8.9546 9.4735 5.5425 5.5788 5.6052 5.9726 6.0056 6.1189 6.1982 6.2183 6.2992 6.3731 6.4833 6.4741 8.3621 1.2620 1.4276 3.3010 1.3415 1.8163 2.1615 5.1985 21.5833 1.7419 41.7891 6.2839 55.3290 0.0134 26.0423 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