Gaussian 09 GINC-KIMIK2024 CBGUSER 000241456 EM64L-G09RevD.01 16-Jan-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 126.0917 0 1 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15330.inp" -scrdir="/scratch/" chk=000241456.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 000241456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 6 21 3 16 17 4 5 11 6 7 12 13 14 8 9 15 10 18 10 19 20 1.3799 0.9873 1.5005 1.0155 1.0146 1.5156 1.5342 1.1267 1.4108 1.3978 1.0981 1.0942 1.0959 1.4003 1.4013 1.0938 1.3986 1.0841 1.3964 1.0874 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 16 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 16 17 17 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 4 8 8 9 15 15 10 18 18 10 19 19 9 20 20 111.8329 110.6128 110.6711 107.5462 108.5184 109.0324 111.5441 110.6125 108.6411 108.4984 120.6633 121.8008 117.5323 111.1493 111.7455 110.8249 107.4012 107.6221 107.9139 115.8294 121.6404 122.5299 120.9146 118.8693 120.2141 118.3477 121.0427 120.6096 120.2707 119.6448 120.0845 120.4044 119.5161 120.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 1 1 4 4 4 4 15 15 6 6 18 18 7 7 19 19 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 8 4 5 11 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 1 8 1 8 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -179.7017 0.0825 -59.7061 179.7443 59.9408 -178.7951 60.6553 -59.1482 134.2895 -46.4132 -106.1451 73.1522 12.8429 -167.8598 53.1621 -66.8069 172.7946 -66.0933 173.9377 53.5392 174.8323 54.8633 -65.5353 -1.0767 179.1413 179.5968 -0.1852 -179.2566 1.2445 0.0618 -179.4371 -179.6436 0.3529 0.1259 -179.8776 0.1162 -179.889 179.6084 -0.3968 0.0591 -179.9827 -179.9374 0.0208 -0.1786 179.8635 179.8266 -0.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3307 LenP2D= 11945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.58D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00308 0.00470 0.01451 0.01948 0.02018 0.02048 0.02057 0.02098 0.02103 0.02112 0.02122 0.02348 0.02603 0.04825 0.05263 0.05583 0.05615 0.06030 0.13863 0.15939 0.15981 0.16000 0.16000 0.16000 0.16009 0.16023 0.16146 0.16347 0.17288 0.19123 0.21997 0.22727 0.24291 0.24566 0.25694 0.28086 0.30521 0.31068 0.31800 0.33896 0.34182 0.34353 0.34439 0.34900 0.35164 0.35401 0.38393 0.41729 0.43054 0.45148 0.45206 0.45621 0.46074 0.47310 0.50156 0.50249 RFO step: Lambda=-1.09456197D-06. 1 2 3 0.00184018 0.00000251 0.00000000 0.00000469 0.00000419 0.00000419 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.67437 1.86923 2.79789 1.93784 1.93579 2.89279 2.92915 2.10533 2.68376 2.67219 2.08651 2.09258 2.08327 2.67222 2.67211 2.06936 2.67032 2.07562 2.67025 2.06986 2.07046 1.92687 1.99059 1.97939 1.95693 1.92886 1.90042 1.96889 1.92520 1.87233 1.86717 2.10088 2.12722 2.05482 1.92011 1.93199 1.92375 1.89650 1.90416 1.88664 2.03850 2.12378 2.12088 2.12128 2.04149 2.12042 2.08771 2.09760 2.09788 2.08997 2.09670 2.09652 2.09168 2.08879 2.10271 -3.10591 0.04134 -1.14201 3.02396 0.95396 2.87242 0.75521 -1.31480 2.74906 -0.41797 -1.43166 1.68449 0.59608 -2.57095 1.02058 -1.07570 3.12113 -1.09887 3.08803 1.00168 -3.12983 1.05708 -1.02928 -0.01107 3.12487 -3.12826 0.00768 -3.12099 0.02363 -0.00420 3.14043 3.13049 -0.00989 -0.00518 3.13763 -0.00175 3.14143 3.13668 -0.00334 -0.00100 3.14054 3.13938 -0.00227 0.00439 -3.13715 -3.13878 0.00287 -0.00018 0.00006 0.00014 0.00001 0.00005 0.00020 -0.00009 -0.00013 0.00013 -0.00023 0.00007 0.00008 0.00007 -0.00010 0.00019 -0.00002 0.00003 0.00014 -0.00006 0.00002 0.00002 -0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00018 0.00006 0.00021 -0.00006 -0.00002 0.00006 -0.00008 0.00001 -0.00013 -0.00001 0.00012 0.00007 0.00001 -0.00004 0.00000 0.00007 -0.00007 0.00005 -0.00001 -0.00004 0.00010 -0.00004 -0.00006 -0.00005 -0.00003 0.00007 -0.00005 -0.00004 0.00008 0.00002 0.00000 0.00003 -0.00012 -0.00001 0.00009 -0.00006 0.00005 0.00007 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00005 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00027 0.00011 0.00011 -0.00003 -0.00003 0.00014 0.00002 -0.00006 -0.00006 0.00013 -0.00004 0.00002 0.00002 0.00003 -0.00009 0.00001 -0.00007 0.00004 0.00009 -0.00001 -0.00002 0.00018 -0.00008 0.00006 -0.00010 0.00019 -0.00011 0.00006 -0.00009 0.00006 -0.00012 0.00019 -0.00025 0.00002 -0.00014 -0.00007 0.00007 0.00009 0.00005 -0.00001 0.00023 -0.00017 -0.00006 0.00000 -0.00013 0.00013 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00017 0.00001 0.00086 0.00093 0.00111 0.00094 0.00101 0.00119 0.00039 -0.00053 0.00031 -0.00060 0.00016 -0.00076 0.00069 0.00070 0.00071 0.00058 0.00059 0.00060 0.00063 0.00064 0.00065 -0.00021 -0.00040 0.00067 0.00049 0.00051 0.00084 -0.00037 -0.00004 -0.00052 -0.00036 -0.00032 -0.00017 0.00009 -0.00005 -0.00026 -0.00040 0.00003 0.00014 -0.00013 -0.00001 0.00009 -0.00003 0.00023 0.00011 -0.00077 -0.00004 0.00030 0.00007 0.00013 0.00048 -0.00039 -0.00022 0.00048 -0.00064 0.00024 0.00014 0.00012 -0.00028 0.00052 -0.00007 0.00019 0.00024 -0.00030 0.00005 0.00005 0.00005 -0.00077 -0.00062 -0.00070 0.00023 -0.00057 -0.00043 0.00141 -0.00025 -0.00034 -0.00014 0.00018 -0.00006 -0.00054 0.00010 0.00057 0.00013 -0.00009 -0.00017 -0.00025 0.00045 -0.00019 0.00021 0.00022 -0.00043 0.00029 -0.00008 -0.00021 -0.00010 -0.00025 0.00034 -0.00016 -0.00014 0.00030 0.00153 -0.00017 -0.00275 -0.00427 -0.00320 -0.00043 -0.00195 -0.00088 0.00251 0.00175 0.00286 0.00210 0.00307 0.00230 0.00277 0.00290 0.00268 0.00198 0.00210 0.00188 0.00173 0.00185 0.00163 -0.00121 0.00049 -0.00048 0.00122 0.00029 -0.00010 -0.00046 -0.00085 0.00065 0.00140 -0.00113 -0.00038 -0.00038 -0.00029 0.00003 0.00011 0.00025 0.00088 -0.00050 0.00013 0.00049 -0.00015 0.00040 -0.00023 -0.00051 0.00007 0.00040 0.00003 0.00010 0.00063 -0.00036 -0.00029 0.00042 -0.00051 0.00019 0.00017 0.00014 -0.00025 0.00043 -0.00006 0.00012 0.00028 -0.00021 0.00004 0.00004 0.00022 -0.00083 -0.00054 -0.00078 0.00042 -0.00069 -0.00037 0.00132 -0.00019 -0.00045 0.00006 -0.00006 -0.00004 -0.00068 0.00004 0.00064 0.00022 -0.00004 -0.00018 -0.00003 0.00028 -0.00025 0.00021 0.00009 -0.00030 0.00034 -0.00011 -0.00023 -0.00013 -0.00022 0.00035 -0.00016 -0.00020 0.00035 0.00135 -0.00016 -0.00189 -0.00335 -0.00209 0.00052 -0.00093 0.00032 0.00290 0.00122 0.00318 0.00149 0.00322 0.00154 0.00346 0.00360 0.00339 0.00256 0.00270 0.00248 0.00236 0.00250 0.00228 -0.00142 0.00009 0.00020 0.00171 0.00080 0.00075 -0.00084 -0.00089 0.00013 0.00104 -0.00145 -0.00055 -0.00028 -0.00034 -0.00022 -0.00028 0.00028 0.00102 -0.00063 0.00012 0.00057 -0.00018 0.00063 -0.00012 2.67386 1.86930 2.79829 1.93787 1.93589 2.89342 2.92879 2.10505 2.68418 2.67168 2.08671 2.09275 2.08341 2.67197 2.67254 2.06930 2.67044 2.07590 2.67004 2.06990 2.07050 1.92709 1.98976 1.97884 1.95615 1.92928 1.89973 1.96852 1.92652 1.87213 1.86672 2.10094 2.12715 2.05479 1.91943 1.93203 1.92439 1.89672 1.90412 1.88647 2.03848 2.12406 2.12064 2.12149 2.04157 2.12011 2.08805 2.09749 2.09764 2.08984 2.09647 2.09687 2.09152 2.08860 2.10307 -3.10456 0.04119 -1.14390 3.02062 0.95186 2.87294 0.75427 -1.31448 2.75196 -0.41676 -1.42849 1.68598 0.59930 -2.56942 1.02405 -1.07210 3.12451 -1.09631 3.09073 1.00416 -3.12747 1.05957 -1.02700 -0.01249 3.12496 -3.12807 0.00939 -3.12019 0.02438 -0.00503 3.13954 3.13062 -0.00885 -0.00663 3.13708 -0.00203 3.14108 3.13645 -0.00362 -0.00072 3.14156 3.13875 -0.00215 0.00497 -3.13732 -3.13815 0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000071 0.007930 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561079e-06 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 6 21 3 16 17 4 5 11 6 7 12 13 14 8 9 15 10 18 10 19 20 1.4152 0.9892 1.4806 1.0255 1.0244 1.5308 1.55 1.1141 1.4202 1.4141 1.1041 1.1073 1.1024 1.4141 1.414 1.0951 1.4131 1.0984 1.413 1.0953 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 3 3 16 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 21 16 17 17 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 4 8 8 9 15 15 10 18 18 10 19 19 9 20 20 110.4014 114.0527 113.4104 112.1238 110.5158 108.886 112.809 110.3059 107.2764 106.9812 120.3715 121.8805 117.7327 110.014 110.6948 110.223 108.6616 109.1005 108.0967 116.7977 121.6837 121.5177 121.5403 116.9686 121.4909 119.617 120.1836 120.1994 119.7465 120.1318 120.1216 119.8442 119.6791 120.4767 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 16 16 16 17 17 17 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 1 1 4 4 4 4 15 15 6 6 18 18 7 7 19 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 8 4 5 11 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 1 8 1 8 9 15 9 15 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -177.9555 2.3689 -65.4323 173.2602 54.6577 164.5777 43.2702 -75.3324 157.5093 -23.9481 -82.0283 96.5142 34.1527 -147.3048 58.475 -61.6331 178.8275 -62.9606 176.9313 57.3919 -179.3258 60.5661 -58.9734 -0.6345 179.0417 -179.2362 0.44 -178.8197 1.354 -0.2404 179.9333 179.3636 -0.5669 -0.2967 179.7728 -0.1 179.9905 179.7184 -0.1911 -0.0572 179.9397 179.8733 -0.1298 0.2517 -179.7452 -179.8387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.008259 0.000000 2.785739 1.500494 0.000000 2.364516 2.448047 1.515556 0.000000 3.695720 2.471201 1.534241 2.507584 0.000000 1.379894 3.641629 2.543275 1.410825 3.493674 0.000000 3.636479 2.924204 2.546288 1.397828 3.206475 2.401571 0.000000 2.427383 4.800986 3.846503 2.464938 4.693878 1.400291 2.810582 0.000000 4.149184 4.264258 3.834913 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0.66342 0.14094 0.10522 -0.14297 0.12004 -0.28468 0.68523 -0.18381 0.20144 0.23724 0.24999 -0.21962 -0.31305 0.15365 -0.25355 -0.26139 -0.09339 0.34643 -0.00275 -0.02270 0.05099 -0.02268 -0.04244 0.00738 -0.06969 -0.02236 -0.00494 -0.00478 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13225 0.85950 0.94453 0.88866 1.17200 0.99013 1.31348 0.40028 0.21451 0.52635 1.15944 0.83098 0.84443 0.81093 0.94648 1.17772 0.92529 0.16673 0.54469 0.17998 1.17435 0.81413 0.72685 0.62721 0.85647 0.91167 0.82221 0.09898 0.15377 0.04168 1.17432 0.81392 0.75388 0.38155 0.90391 0.91559 0.79646 -0.16236 -0.17090 0.24328 1.17424 0.81427 0.72993 0.66936 0.91146 0.92750 0.88038 0.20924 0.23748 0.15630 1.17441 0.81383 0.77269 0.34487 0.94748 0.78687 0.81798 0.00987 0.02220 0.20332 1.17437 0.81399 0.75419 0.53312 0.93870 0.93668 0.74833 0.07767 0.14546 0.22715 1.17428 0.81411 0.74464 0.51862 0.90616 0.93358 0.81851 0.07982 0.14817 0.28255 1.17435 0.81415 0.75051 0.51371 0.91883 0.93439 0.78121 -0.01338 0.13386 0.25350 1.17439 0.81413 0.75623 0.50941 0.94409 0.91379 0.76046 0.12999 -0.03038 0.23847 0.50908 0.24658 0.51134 0.25402 0.51652 0.27320 0.51280 0.25789 0.51295 0.21128 0.51063 0.22675 0.51275 0.22732 0.51924 0.25696 0.51983 0.25253 0.51924 0.25408 0.48456 0.15963 -0.7595 -1.9929 -0.2229 2.1443 -51.7255 -54.8110 -61.0867 1.5768 -2.0451 0.3122 4.1489 1.0633 -5.2123 1.5768 -2.0451 0.3122 -10.7480 -21.0311 -10.4880 -29.4287 -11.3901 -6.3433 5.6631 -4.5401 3.2533 5.6790 -1064.5121 -437.5571 -206.8837 -18.0817 -36.6157 29.6955 18.5260 -24.7310 25.7990 -283.0974 -238.5989 -137.5455 11.7282 1.6215 -0.1963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233968 0.000000 2.832819 1.480578 0.000000 2.414956 2.474692 1.530800 0.000000 3.329900 2.465852 1.550039 2.528408 0.000000 1.415215 3.771506 2.560986 1.420182 3.299484 0.000000 3.701652 2.853385 2.574769 1.414063 3.446514 2.426013 0.000000 2.470759 4.920643 3.871170 2.473096 4.556891 1.414077 2.817833 0.000000 4.229696 4.251783 3.879331 2.467979 4.663131 2.815097 1.414022 2.445557 0.000000 3.751432 5.111421 4.385464 2.854896 5.118646 2.443643 2.445171 1.413071 1.413035 0.000000 2.445131 2.170763 1.114095 2.144186 2.156973 2.670316 3.395265 4.058014 4.571311 4.833417 0.000000 4.080036 2.704332 2.189343 2.798345 1.104134 3.734181 3.284494 4.792178 4.444973 5.086085 3.082167 0.000000 4.066228 2.741520 2.200450 3.495443 1.107347 4.261781 4.414762 5.582566 5.699344 6.191486 2.502343 1.796602 0.000000 2.793448 3.426376 2.190734 2.755680 1.102417 3.037206 3.837350 4.234218 4.842481 5.005741 2.482125 1.797510 1.788834 0.000000 4.558098 2.454241 2.738516 2.145507 3.537656 3.405767 1.095057 3.912540 2.194607 3.448036 3.697895 3.192970 4.356522 4.190991 0.000000 4.508172 1.025462 2.116910 2.783050 3.393632 3.991130 3.018077 5.034861 4.298757 5.158364 2.499968 3.689022 3.667896 4.260291 2.633491 0.000000 4.885693 1.024374 2.108706 3.378430 2.595315 4.616923 3.811693 5.840185 5.221166 6.088365 2.613311 2.839055 2.448592 3.644751 3.316334 1.700629 0.000000 2.721598 5.894210 4.743993 3.464580 5.336971 2.183534 3.916184 1.098370 3.442759 2.182798 4.758573 5.654737 6.320977 4.840410 5.010810 5.995743 6.781750 0.000000 5.324869 4.879855 4.754081 3.455778 5.496087 3.910403 2.180406 3.439388 1.095323 2.179407 5.523260 5.123702 6.502235 5.764626 2.535920 4.869629 5.813439 4.349895 0.000000 4.640817 6.175909 5.481059 3.950523 6.175608 3.435642 3.442089 2.174943 2.183468 1.095641 5.905705 6.094296 7.258960 6.007325 4.363192 6.179134 7.159299 2.508063 2.518407 0.000000 0.989153 5.205110 3.818635 3.252227 4.249065 1.989279 4.412043 2.518320 4.687015 3.921699 3.390444 4.961959 4.972021 3.584220 5.356768 5.424532 5.870939 2.343524 5.768069 4.638430 0.000000 2.0356465 1.0965388 0.7962754 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3403 NPrTT= 17263 LenC2= 3302 LenP2D= 11906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.20D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.607952220382 -440.669429722561 -0.061477502179 -440.817819052632 -0.148389330070 -440.824595428091 -0.006776375460 -440.830436095613 -0.005840667522 -440.831050057199 -0.000613961586 -440.831055558391 -0.000005501192 -440.831058013443 -0.000002455052 -440.831079578598 -0.000021565155 -440.831079584800 -0.000000006201 -440.831079658766 -0.000000073966 -440.831079686050 -0.000000027285 -440.831079689187 -0.000000003136 -440.831079689242 -0.000000000056 -440.831079689243 0.000000000000 -440.831079689256 -0.000000000013 -440.831079689 16 4.389856583603e+02 -2.063423770804e+03 6.657066374648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211036. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98811283e-01 -7.84072328e-01 -8.76775210e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008070586 -0.024826880 0.002743719 -0.004489785 -0.001318136 0.009175299 0.005103491 -0.005447898 -0.008351273 0.002024276 -0.004583246 -0.000608805 -0.000063246 0.001566201 0.003285483 0.001444087 0.005199224 -0.000309025 0.004748843 0.009897270 -0.000533313 0.000147107 0.003001598 -0.000285603 -0.000673197 0.010770560 -0.000795627 -0.012822147 0.000389206 0.000418840 -0.002627314 0.009188704 0.002641184 -0.001661086 0.004477678 -0.001679850 0.007999049 -0.002979725 -0.000523484 -0.002389534 -0.003494080 0.003785298 0.001615976 -0.000611756 -0.001069543 -0.008644361 -0.000335329 -0.011025721 0.015115459 0.001175073 0.002715276 -0.005500924 -0.007395256 0.000828150 -0.002314316 0.004951837 -0.000328554 -0.004330190 0.000828625 0.000011647 -0.000752773 -0.000453669 -0.000094097 0.024826880 0.005913645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.835953704907 -440.836572743227 -0.000619038320 -440.836572239905 0.000000503321 -440.836575026573 -0.000002786668 -440.836575609843 -0.000000583269 -440.836553060839 0.000022549004 -440.836553147334 -0.000000086495 -440.836553137862 0.000000009472 -440.836553155202 -0.000000017340 -440.836553156059 -0.000000000857 -440.836553156089 -0.000000000030 -440.836553156087 0.000000000002 -440.836553156 12 4.385778747734e+02 -2.055232622974e+03 6.618927971059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210412. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.790125 -13.966273 -9.960491 -9.925697 -9.904058 -9.902439 -9.902082 -9.893476 -9.891639 -9.875169 -0.965675 -0.800895 -0.763453 -0.686032 -0.663436 -0.640349 -0.562658 -0.555206 -0.508544 -0.481525 -0.438984 -0.428452 -0.420083 -0.388875 -0.376454 -0.374495 -0.351318 -0.339587 -0.319993 -0.314230 -0.309001 -0.301261 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2018-01-16T00:58:21.000+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 O N C C C C C C C C H H H H H H H H H H H -0.441689 -0.586672 -0.227298 0.350343 -0.710174 0.106479 -0.349655 -0.420450 -0.261125 -0.210581 0.244344 0.234641 0.210281 0.229311 0.275768 0.262616 0.259929 0.223792 0.227648 0.226678 0.355813 0.00000 -9.90244 -9.90208 -9.89348 -9.89164 -9.87517 -0.96568 -0.80090 -0.76345 -0.68603 -0.66344 -0.64035 -0.56266 -0.55521 -0.50854 -0.48152 -0.43898 -0.42845 -0.42008 -0.38887 -0.37645 -0.37449 -0.35132 -0.33959 -0.31999 -0.31423 -0.30900 -0.30126 -0.28365 -0.27994 -0.21617 -0.19130 -0.17057 -0.03043 -0.01971 0.03329 0.07624 0.09398 0.10364 0.12707 0.13403 0.13946 0.14730 0.15182 0.16901 0.17520 0.17877 0.18942 0.19781 0.20598 0.21948 0.24081 0.24990 0.26991 0.27622 0.28258 0.29659 0.30256 0.32727 0.34495 0.36583 0.37258 0.37287 0.37793 0.39081 0.40057 0.41313 0.41813 0.42080 0.45604 0.45794 0.47141 0.48140 0.50264 0.53075 0.55127 0.55742 0.58810 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0.01177 -0.05845 0.05376 -0.04955 0.00725 -0.04979 -0.02571 0.05890 0.00325 -0.00254 0.02207 0.03096 -0.00858 1.28297 0.06167 -0.50502 -0.08047 -0.04338 0.03078 0.09700 -0.13457 0.23539 0.50783 0.40089 0.46274 0.03394 -0.20116 0.02844 -0.17179 0.44269 0.53136 0.30920 -0.50548 -0.07754 -0.18561 -0.22851 0.00355 -0.05805 0.11760 -0.08164 -0.20005 -0.20949 0.01906 -0.14499 -0.17385 0.24250 -0.19477 0.41374 -0.00079 0.07218 0.16665 0.24622 -0.02421 -0.23578 -0.12560 -0.01672 0.02932 0.07496 0.08917 -0.14457 -0.47507 -0.02628 -0.63125 0.63848 0.52345 -1.47956 0.00615 0.61193 0.83389 -0.00290 0.08452 -0.18297 -0.04296 0.09906 -0.52815 -0.17473 0.03389 0.62373 0.25154 -0.26176 0.20609 0.15959 0.47421 -0.13418 0.02719 0.33361 -0.00818 -0.02198 0.03660 -0.04080 -0.04528 -0.00688 -0.06512 -0.02340 -0.01489 -0.00708 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85945 0.94655 0.90237 1.15982 0.99780 1.29615 0.39573 0.24334 0.51597 1.15931 0.83117 0.82892 0.79617 0.96673 1.15203 0.95759 0.22365 0.49919 0.21251 1.17436 0.81415 0.72833 0.61469 0.85030 0.88928 0.84788 0.09351 0.08910 0.07099 1.17438 0.81392 0.75432 0.40109 0.89883 0.90125 0.79285 -0.15594 -0.12063 0.21772 1.17426 0.81429 0.72757 0.68569 0.90403 0.93409 0.86510 0.20589 0.25533 0.14465 1.17445 0.81387 0.76998 0.37103 0.93461 0.77535 0.81827 -0.00021 0.02896 0.19711 1.17440 0.81402 0.75275 0.55305 0.93155 0.91843 0.75944 0.06650 0.15283 0.24282 1.17433 0.81413 0.74431 0.53253 0.89796 0.91902 0.81784 0.07198 0.14778 0.27709 1.17439 0.81418 0.75085 0.52422 0.91131 0.91980 0.78236 -0.00217 0.13190 0.24420 1.17442 0.81416 0.75571 0.52218 0.93674 0.89684 0.76785 0.13087 -0.01357 0.22866 0.51423 0.25734 0.50855 0.26000 0.51166 0.28605 0.50962 0.24700 0.50998 0.19980 0.50264 0.22963 0.50276 0.22523 0.51365 0.27357 0.51610 0.26041 0.51615 0.25993 0.48497 0.16156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.449492 -0.627263 -0.172601 0.322211 -0.710913 0.116564 -0.365790 -0.396968 -0.251030 -0.213862 0.228428 0.231450 0.202290 0.243377 0.290212 0.267729 0.272007 0.212778 0.223483 0.223924 0.353467 0.00000 -1.59639083e-01 -5.74086597e-01 -1.16977107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4058 -1.4592 -0.2973 1.5435 -50.5905 -55.7602 -60.4548 2.9633 -3.6679 -2.8547 5.0113 -0.1584 -4.8529 2.9633 -3.6679 -2.8547 -5.2193 -22.1950 -10.9049 -27.1874 -4.2102 -6.0716 5.6610 -2.8779 3.2881 4.9711 -1066.3860 -458.4944 -221.2670 13.4399 -37.7360 32.1510 46.5635 -23.8580 67.5539 -284.0667 -243.5940 -127.0490 11.2020 -6.3947 12.7497 0 -440.8365532 8.074E-9 1.308E-4 3.7257972,-0.1177568,-3.6080405,2.2031696,-2.7269897,-2.1224007 C01 [X(C8H11N1O1)] -0.1596391 -0.5740866 -0.1169771 @ 0.000002042 0.000206146 -0.000049705 0.000072372 0.000216807 0.000045860 -0.000009645 -0.000104785 0.000211896 -0.000248793 0.000217461 -0.000345784 0.000089544 -0.000076699 -0.000192494 -0.000131384 -0.000319429 0.000279719 0.000295188 -0.000258391 0.000104070 0.000271316 0.000165604 -0.000137565 -0.000245870 -0.000006417 0.000020131 -0.000018171 0.000085409 -0.000057377 -0.000022098 0.000116747 0.000055233 -0.000079919 0.000086581 -0.000026929 0.000073396 -0.000025724 -0.000010061 0.000028131 -0.000041786 0.000086731 -0.000025040 -0.000012603 -0.000035425 0.000012140 -0.000066306 -0.000011964 0.000056597 -0.000034742 -0.000021818 -0.000090127 -0.000097263 0.000047851 0.000036893 0.000033993 -0.000000544 -0.000022641 -0.000050896 0.000031433 -0.000043932 -0.000033706 0.000006743 126.0917 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241456 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10838.inp" -scrdir="/scratch/" chk=000241456-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 000241456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000381 0.000134 0.012027 0.003386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.330227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.9253964468 122 284 122 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233968 0.000000 2.832820 1.480578 0.000000 2.414957 2.474692 1.530801 0.000000 3.329900 2.465852 1.550039 2.528409 0.000000 1.415216 3.771506 2.560986 1.420182 3.299484 0.000000 3.701652 2.853385 2.574769 1.414062 3.446515 2.426013 0.000000 2.470759 4.920642 3.871170 2.473095 4.556891 1.414076 2.817833 0.000000 4.229696 4.251782 3.879331 2.467977 4.663131 2.815097 1.414022 2.445556 0.000000 3.751433 5.111422 4.385465 2.854896 5.118647 2.443643 2.445171 1.413071 1.413036 0.000000 2.445131 2.170763 1.114095 2.144187 2.156973 2.670316 3.395266 4.058013 4.571310 4.833417 0.000000 4.080036 2.704332 2.189342 2.798346 1.104134 3.734181 3.284495 4.792178 4.444973 5.086086 3.082167 0.000000 4.066228 2.741520 2.200449 3.495442 1.107347 4.261781 4.414762 5.582565 5.699343 6.191486 2.502343 1.796602 0.000000 2.793448 3.426376 2.190733 2.755680 1.102416 3.037206 3.837350 4.234218 4.842481 5.005742 2.482126 1.797510 1.788833 0.000000 4.558098 2.454240 2.738516 2.145507 3.537657 3.405767 1.095057 3.912540 2.194607 3.448036 3.697896 3.192970 4.356522 4.190991 0.000000 4.508172 1.025462 2.116910 2.783050 3.393632 3.991130 3.018077 5.034861 4.298756 5.158364 2.499968 3.689022 3.667896 4.260291 2.633491 0.000000 4.885693 1.024374 2.108706 3.378430 2.595316 4.616924 3.811693 5.840184 5.221165 6.088366 2.613312 2.839055 2.448592 3.644751 3.316334 1.700628 0.000000 2.721598 5.894210 4.743993 3.464580 5.336971 2.183533 3.916184 1.098370 3.442758 2.182797 4.758573 5.654737 6.320977 4.840410 5.010810 5.995743 6.781750 0.000000 5.324869 4.879855 4.754081 3.455778 5.496088 3.910403 2.180406 3.439387 1.095323 2.179407 5.523260 5.123703 6.502235 5.764627 2.535921 4.869629 5.813439 4.349894 0.000000 4.640818 6.175909 5.481059 3.950522 6.175608 3.435642 3.442089 2.174943 2.183469 1.095641 5.905705 6.094296 7.258960 6.007325 4.363193 6.179134 7.159299 2.508063 2.518407 0.000000 0.989153 5.205110 3.818635 3.252227 4.249065 1.989279 4.412043 2.518320 4.687014 3.921700 3.390444 4.961959 4.972020 3.584220 5.356768 5.424532 5.870939 2.343525 5.768068 4.638429 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:5,9,10,7,8,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21ONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s4;s6;s7;s8s9;s3;s5;s5;s5;s7;s2;s2;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0356464 1.0965387 0.7962754 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= 3403 NPrTT= 17263 LenC2= 3302 LenP2D= 11906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.20D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.624360552456 -440.681524174071 -0.057163621615 -440.823329936910 -0.141805762840 -440.830124495680 -0.006794558770 -440.835916867899 -0.005792372219 -440.836549448361 -0.000632580461 -440.836555872156 -0.000006423795 -440.836559323645 -0.000003451489 -440.836560495778 -0.000001172133 -440.836560551046 -0.000000055268 -440.836560622172 -0.000000071126 -440.836560705036 -0.000000082864 -440.836560708744 -0.000000003708 -440.836560708824 -0.000000000080 -440.836560708849 -0.000000000025 -440.836560708847 0.000000000002 -440.836560709 16 4.385777498513e+02 -2.055232354463e+03 6.618926474558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29210616. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29208864. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 2.02D+02 8.78D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 4.64D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.89D-01 6.20D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 4.30D-05 5.12D-04. 34 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 4.54D-09 6.90D-06. 4 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 4.22D-13 8.58D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 2.98D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.574 -1.691 104.996 1.773 -2.745 55.622 210.463 -6.142 212.437 8.071 -12.371 82.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607S 2018-01-16T01:01:04.000+01:00 -18.79013 -13.96628 -9.96050 -9.92570 -9.90406 -9.90244 -9.90209 -9.89348 -9.89165 -9.87517 -0.96568 -0.80090 -0.76346 -0.68603 -0.66344 -0.64035 -0.56266 -0.55521 -0.50855 -0.48153 -0.43899 -0.42846 -0.42008 -0.38888 -0.37645 -0.37450 -0.35132 -0.33959 -0.31999 -0.31423 -0.30900 -0.30126 -0.28365 -0.27994 -0.21617 -0.19130 -0.17057 -0.03043 -0.01972 0.03329 0.07623 0.09397 0.10364 0.12708 0.13403 0.13946 0.14729 0.15182 0.16901 0.17521 0.17877 0.18940 0.19781 0.20597 0.21948 0.24080 0.24990 0.26989 0.27621 0.28257 0.29658 0.30254 0.32727 0.34495 0.36583 0.37259 0.37287 0.37793 0.39081 0.40056 0.41310 0.41811 0.42077 0.45605 0.45792 0.47141 0.48139 0.50263 0.53073 0.55127 0.55742 0.58810 0.62580 0.63754 0.64993 0.65576 0.70053 0.72236 0.73465 0.76431 0.81693 0.87250 0.91453 0.92672 0.94093 0.96123 0.98644 1.01016 1.03270 1.05604 1.06773 1.11074 1.14127 1.14529 1.15967 1.20213 1.21705 1.28697 1.37434 1.42799 1.47666 1.72905 22.30597 22.53861 22.58588 22.60519 22.65985 22.67698 22.69699 22.78875 31.49171 41.52450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.449483 -0.627277 -0.172585 0.322186 -0.710884 0.116483 -0.365743 -0.396905 -0.251015 -0.213860 0.228390 0.231438 0.202285 0.243364 0.290215 0.267739 0.272015 0.212764 0.223480 0.223932 0.353461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.096023 -0.087523 0.055805 0.322186 -0.033797 0.116483 -0.075528 -0.184142 -0.027535 0.010073 0.00000 1.54449148e-01 4.94776083e-01 -3.16456800e-01 1.19573659e+02 -1.69115362e+00 1.04995512e+02 1.77345353e+00 -2.74511688e+00 5.56215971e+01 -13.5891 -5.5414 -0.0008 -0.0004 -0.0003 7.1149 57.7911 117.7117 193.9014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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