Gaussian 09 GINC-KIMIK2028 CBGUSER 000100890 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5303.inp" -scrdir="/scratch/" chk=000100890.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 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 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 2 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 (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 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 9 21 22 1.4216 1.4211 1.1603 1.5312 1.5301 1.5271 1.0974 1.0968 1.0971 1.0953 1.0954 1.0949 1.0951 1.0952 1.0954 1.5223 1.097 1.0963 1.4704 1.0963 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 8 8 19 7 7 7 9 9 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 5 6 10 6 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 111.5246 111.3605 110.4159 108.5135 110.3352 107.3772 108.7357 109.9129 109.072 109.5641 109.6817 110.1849 108.3962 110.7112 111.2292 111.1999 107.9711 107.5369 108.0417 110.8167 110.8026 111.319 107.7183 108.0071 108.0378 109.6147 109.5292 109.535 110.1947 109.2978 108.6509 111.4588 109.4529 109.6668 108.6179 109.903 107.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 2 2 9 9 8 8 3 3 -1 -2 180.0786 estimate D2E/DX2|estimate D2E/DX2 179.9366 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 7 7 7 4 4 4 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 1 1 1 19 19 19 20 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 11 12 8 19 20 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 22 9 21 22 9 21 22 -179.3128 60.4051 -58.1003 179.9969 -58.9888 60.0823 60.8683 -179.2195 -59.9711 -176.194 -56.2818 62.9666 -57.1111 62.8011 -177.9505 179.8503 59.8012 -60.6662 56.8664 -63.1827 176.35 -61.4874 178.4636 57.9962 178.2318 58.7109 -61.5433 -58.2347 -177.7556 61.9903 59.2839 -60.237 179.5088 60.7117 -59.4628 -177.355 -59.8995 179.926 62.0338 -179.2287 60.5967 -57.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3089 LenP2D= 10872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.56D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00314 0.00384 0.00400 0.00582 0.01405 0.03619 0.04755 0.04957 0.05221 0.05293 0.05468 0.05474 0.05544 0.05576 0.05603 0.05845 0.06024 0.06154 0.07242 0.08251 0.11028 0.11313 0.13520 0.13619 0.15594 0.15941 0.15984 0.16010 0.16014 0.16028 0.16126 0.16290 0.16641 0.17032 0.22235 0.22864 0.23535 0.24630 0.29353 0.29803 0.30073 0.30582 0.33460 0.33906 0.34013 0.34028 0.34072 0.34088 0.34155 0.34200 0.34218 0.34222 0.34231 0.34279 0.35392 0.36299 0.37801 0.42517 1.21053 RFO step: Lambda=-7.13114842D-08. 1 2 0.00056938 0.00000018 0.00000013 0.00000006 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 A35 A36 A37 A38 A39 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 2.78069 2.75407 2.25395 2.90513 2.92003 2.92337 2.09446 2.10345 2.10712 2.08891 2.09373 2.08495 2.08796 2.09072 2.09287 2.91302 2.10086 2.10277 2.78423 2.08935 2.09088 1.97215 1.94068 1.91504 1.86581 1.94727 1.89380 1.89885 1.88963 1.90878 1.91855 1.93040 1.92521 1.89134 1.93443 1.93166 1.93148 1.88169 1.89305 1.88998 1.92846 1.95013 1.93808 1.88167 1.87717 1.88568 1.86714 1.93782 1.93280 1.93090 1.90392 1.89129 1.97042 1.89580 1.91425 1.90221 1.89937 1.87966 3.15013 3.15129 -3.12381 1.05477 -1.01970 -3.02754 -0.91911 1.18280 1.10108 -3.09100 -0.99888 -3.01946 -0.92836 1.16376 -0.96313 1.12797 -3.06309 -3.07426 1.12206 -0.97326 1.06472 -1.02214 -3.11747 -1.02700 -3.11387 1.07399 3.12512 1.03011 -1.07658 -0.99928 -3.09429 1.08221 1.08946 -1.00555 -3.11223 1.19396 -0.91788 -2.96799 -0.91886 -3.03071 1.20237 -2.99773 1.17361 -0.87649 0.00004 0.00000 0.00015 0.00007 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00012 0.00005 0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00003 -0.00003 0.00002 -0.00016 0.00008 0.00008 0.00000 -0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00006 0.00004 -0.00004 0.00002 -0.00014 -0.00001 0.00009 0.00005 0.00006 0.00064 0.00067 0.00065 0.00001 0.00004 0.00002 0.00011 0.00014 0.00012 0.00003 0.00007 0.00004 0.00027 0.00031 0.00032 0.00020 0.00025 0.00026 0.00010 0.00015 0.00016 -0.00001 -0.00006 -0.00005 0.00002 -0.00003 -0.00002 0.00017 0.00012 0.00013 0.00029 0.00029 0.00028 0.00027 0.00027 0.00026 0.00027 0.00027 0.00026 -0.00008 -0.00008 0.00008 0.00027 -0.00009 -0.00003 0.00004 0.00002 0.00008 0.00000 0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00002 0.00003 0.00021 0.00000 -0.00005 0.00003 0.00005 -0.00003 -0.00001 0.00016 -0.00015 0.00007 -0.00004 0.00012 -0.00017 0.00002 -0.00005 -0.00012 0.00000 0.00015 0.00001 0.00009 -0.00005 -0.00005 0.00002 -0.00005 0.00004 0.00014 0.00013 0.00005 -0.00009 -0.00017 -0.00006 0.00005 0.00011 -0.00013 0.00003 -0.00009 0.00002 0.00020 -0.00005 -0.00013 -0.00009 0.00016 0.00034 0.00039 0.00044 -0.00028 -0.00038 -0.00054 -0.00025 -0.00035 -0.00051 -0.00027 -0.00037 -0.00053 -0.00053 -0.00051 -0.00041 -0.00051 -0.00049 -0.00039 -0.00051 -0.00049 -0.00039 -0.00060 -0.00065 -0.00063 -0.00060 -0.00065 -0.00063 -0.00060 -0.00066 -0.00064 -0.00021 -0.00036 -0.00038 -0.00041 -0.00056 -0.00057 -0.00017 -0.00032 -0.00033 0.00003 -0.00003 0.00013 0.00026 -0.00008 0.00001 0.00004 0.00001 0.00009 -0.00002 0.00001 -0.00006 0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00005 0.00008 0.00023 -0.00003 -0.00003 -0.00012 0.00013 0.00005 -0.00001 0.00013 -0.00012 0.00008 0.00000 0.00010 -0.00019 0.00000 -0.00008 -0.00013 -0.00001 0.00021 0.00002 0.00013 -0.00005 -0.00008 0.00003 -0.00008 0.00005 0.00019 0.00012 0.00001 -0.00009 -0.00019 -0.00005 0.00006 0.00004 -0.00006 0.00007 -0.00013 0.00003 0.00006 -0.00007 -0.00003 -0.00004 0.00022 0.00098 0.00106 0.00109 -0.00028 -0.00034 -0.00051 -0.00015 -0.00021 -0.00039 -0.00024 -0.00031 -0.00048 -0.00026 -0.00020 -0.00009 -0.00030 -0.00024 -0.00013 -0.00040 -0.00034 -0.00023 -0.00061 -0.00071 -0.00068 -0.00058 -0.00067 -0.00065 -0.00044 -0.00054 -0.00051 0.00007 -0.00007 -0.00010 -0.00014 -0.00029 -0.00031 0.00010 -0.00005 -0.00008 2.78072 2.75404 2.25409 2.90540 2.91995 2.92337 2.09449 2.10346 2.10721 2.08889 2.09374 2.08489 2.08797 2.09069 2.09290 2.91307 2.10085 2.10281 2.78427 2.08930 2.09096 1.97238 1.94065 1.91501 1.86569 1.94740 1.89385 1.89884 1.88977 1.90866 1.91863 1.93040 1.92531 1.89114 1.93443 1.93158 1.93135 1.88168 1.89326 1.89000 1.92859 1.95008 1.93800 1.88170 1.87709 1.88573 1.86733 1.93794 1.93282 1.93082 1.90373 1.89124 1.97047 1.89583 1.91418 1.90228 1.89924 1.87970 3.15018 3.15122 -3.12384 1.05472 -1.01948 -3.02656 -0.91805 1.18389 1.10081 -3.09134 -0.99939 -3.01961 -0.92857 1.16338 -0.96337 1.12766 -3.06357 -3.07452 1.12186 -0.97335 1.06442 -1.02238 -3.11760 -1.02741 -3.11421 1.07377 3.12451 1.02940 -1.07726 -0.99986 -3.09497 1.08156 1.08902 -1.00609 -3.11274 1.19404 -0.91795 -2.96809 -0.91900 -3.03099 1.20206 -2.99763 1.17356 -0.87657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000021 0.001865 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.116568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 9 21 22 1.4715 1.4574 1.1927 1.5373 1.5452 1.547 1.1083 1.1131 1.115 1.1054 1.108 1.1033 1.1049 1.1064 1.1075 1.5415 1.1117 1.1127 1.4734 1.1056 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 4 4 4 4 5 5 6 1 1 1 3 3 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 1 8 8 19 7 7 7 9 9 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 5 6 10 6 10 10 3 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 112.9957 111.1926 109.7236 106.9032 111.5704 108.5069 108.7959 108.2681 109.3649 109.925 110.6036 110.3065 108.3657 110.8347 110.6758 110.6658 107.8131 108.4636 108.2881 110.4928 111.7344 111.0436 107.8115 107.5542 108.0414 106.9792 111.0291 110.7416 110.6326 109.0866 108.3627 112.8965 108.6211 109.6783 108.9889 108.8259 107.6969 -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 A38 2 9 8 3 -1 180.4889 -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 7 7 7 4 4 4 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 1 1 1 19 19 19 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 11 12 8 19 20 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 22 9 21 22 9 21 -178.9811 60.4337 -58.4245 -173.4654 -52.661 67.7692 63.0874 -177.1014 -57.2314 -173.0024 -53.1912 66.6788 -55.1833 64.6279 -175.5021 -176.1419 64.2895 -55.7639 61.004 -58.5646 -178.6179 -58.8429 -178.4115 61.5352 179.0561 59.0208 -61.6832 -57.2547 -177.2899 62.006 62.4216 -57.6137 -178.3177 68.4091 -52.5906 -170.0532 -52.647 -173.6468 68.8907 -171.7571 67.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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-0.00368 0.00038 0.00059 0.00047 0.00353 0.00077 0.00139 0.00032 0.00052 0.00014 -0.00326 -0.02298 0.00835 0.00644 0.01824 0.00010 -0.01751 -0.01027 -0.05628 0.03952 0.04104 -0.03354 0.05125 -0.08966 -0.03891 0.06911 0.04880 0.03684 0.01691 0.02066 -0.00406 0.08991 -0.02484 -0.01476 0.03237 -0.07332 -0.31089 -0.50224 0.22741 -0.59709 -0.14119 0.17588 0.01948 0.54199 -1.08346 -0.07708 0.52306 0.33228 0.25681 0.63668 -0.31943 0.84248 -0.81334 0.62575 0.78651 -0.32993 0.02943 -0.04217 0.20021 -0.55229 -0.38988 0.35353 -0.06718 0.41839 -0.56349 -0.17764 0.12512 -0.10159 -0.26739 -0.05856 0.85582 -0.48840 -0.70599 0.35771 -0.73891 -0.53320 -0.48201 -1.00254 0.20808 -0.75746 -0.89590 -0.62241 0.29076 -0.01837 -0.67535 -0.28745 -1.12397 0.00690 -0.75573 -0.82326 -0.52656 0.03913 -0.57185 -0.17967 -0.09768 -0.25655 -0.83631 2.84587 -0.60851 -0.32673 0.25938 -0.73246 -0.01413 0.46186 0.04106 -0.06224 0.20486 -0.03423 -0.12831 -0.00336 0.01613 0.02298 -0.10356 0.03790 0.02059 -0.03942 -0.01589 0.00007 0.00006 -0.00014 -0.00014 -0.00032 0.00004 -0.00006 -0.00001 -0.00001 0.00402 0.01274 0.06744 0.06769 0.06622 -0.00283 -0.02299 -0.03087 -0.10863 -0.08727 0.03444 0.00277 -0.20864 0.07931 -0.01151 0.02445 -0.01541 -0.01327 -0.00230 -0.07751 0.00616 -0.06755 -0.06495 0.01666 -0.01948 -0.00394 -0.05353 0.11810 -0.05939 0.00171 -0.00869 0.04545 0.01752 0.03891 -0.01979 -0.00150 0.04845 -0.07392 -0.00639 -0.01718 -0.00928 0.00561 -0.02796 0.00472 0.01594 -0.00447 0.03011 0.00239 0.00861 -0.02982 -0.00357 0.00797 -0.00197 -0.01133 0.06311 -0.05490 0.01268 -0.02792 0.04268 0.00899 -0.10342 0.05973 0.05698 0.00068 -0.05419 0.06683 0.05783 0.00529 0.09650 -0.05091 -0.02609 0.11046 -0.14763 0.02872 0.23468 -0.04545 0.14290 -0.07589 0.29496 0.41397 0.25797 0.09910 -0.05793 0.14004 0.13801 -0.51295 -0.43503 0.68706 -0.11634 0.10011 0.17650 0.13650 0.21639 -0.66314 0.45460 -0.18937 0.40942 -0.07929 0.01562 -0.00528 -0.00299 -0.00127 -0.00268 0.00079 0.00205 -0.00260 -0.00279 -0.00039 0.00046 0.00042 0.00342 0.00147 -0.00078 0.00024 -0.00020 -0.00005 -0.00422 -0.01947 0.00229 0.00540 0.01231 -0.00096 -0.01561 -0.00732 -0.04999 -0.03970 0.02411 0.01527 -0.15603 0.07315 -0.02205 0.01754 -0.02673 -0.02352 -0.04595 -0.05951 0.02136 -0.04569 -0.06622 0.03915 0.04678 -0.00679 -0.23597 0.57806 -0.31410 -0.59818 -0.02401 0.04802 -0.00983 0.57311 -0.57131 -0.02477 1.31005 -0.91486 -0.36151 -0.15562 -0.30412 -0.46804 -0.11292 -0.14449 -0.54861 0.11328 0.76517 0.03173 -0.25034 -0.16115 0.02748 0.06967 0.06291 -0.27879 0.55280 -0.26389 -0.07100 -0.35051 0.39824 0.20366 -1.35378 0.95235 0.85611 0.14386 -0.15270 0.83853 0.29167 0.22494 0.49097 0.16779 0.48247 1.02019 -0.23304 -0.50490 -0.29870 -0.43919 -1.52150 0.94681 -0.96908 -0.37112 -0.36250 -0.00587 0.27824 -0.29316 -0.16524 1.00117 0.98492 -2.43469 0.20595 -0.16401 -0.02453 0.36910 -0.37602 0.85332 -0.35793 0.05466 -0.62446 0.12984 -0.11508 0.06380 0.03692 0.04478 -0.07785 0.01195 -0.00296 -0.02506 0.00890 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85946 0.93763 0.90416 0.98931 1.17457 1.29106 0.16078 0.37118 0.43413 1.16036 0.82966 0.94881 0.72292 0.85867 1.02668 0.85804 0.20993 0.17013 0.20844 1.17429 0.81416 0.72774 0.52890 0.86427 0.89628 0.87240 0.03017 0.14381 0.03668 1.17437 0.81412 0.74892 0.58670 0.76841 0.92843 0.91580 0.00995 0.14565 0.16006 1.17423 0.81432 0.72699 0.67691 0.93194 0.91954 0.87046 0.24092 0.21375 0.13319 1.17422 0.81432 0.72593 0.68266 0.88575 0.92278 0.91450 0.16019 0.22436 0.20276 1.17434 0.81420 0.74788 0.58499 0.81294 0.85226 0.95336 0.00989 0.10385 0.16380 1.17419 0.81421 0.72978 0.63604 0.90904 0.86563 0.94274 0.09585 0.11244 0.17191 1.17462 0.81383 0.78382 0.31365 0.80873 0.91530 0.80734 0.19645 0.12927 0.19617 0.51880 0.25470 0.52298 0.28123 0.52167 0.29964 0.51544 0.27143 0.51508 0.28878 0.51300 0.23966 0.51435 0.26009 0.51574 0.26964 0.51439 0.27930 0.51971 0.28148 0.52144 0.27641 0.50641 0.23329 0.50763 0.25015 -2.0038 -4.3975 -0.3867 4.8480 -60.5760 -56.5924 -55.0929 -11.6952 -4.3019 -1.0713 -3.1556 0.8280 2.3276 -11.6952 -4.3019 -1.0713 0.8482 -4.7034 2.4841 -2.2493 -30.6825 -12.3313 12.5441 0.5389 -3.2520 -4.0994 -2147.6243 -322.1205 -244.1935 -105.5835 -25.6194 -12.2217 3.6355 -5.6948 4.9180 -415.9385 -386.2267 -96.0820 -10.5057 -4.4137 3.3780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811550 0.000000 2.438614 5.688221 0.000000 1.471478 4.989356 1.537331 0.000000 2.957186 6.309044 1.545215 2.543342 0.000000 3.803435 6.967822 1.546980 2.522251 2.557046 0.000000 1.457391 3.561983 3.769815 2.442294 4.291156 4.960144 0.000000 2.410875 2.666044 4.837608 3.760155 5.144096 6.197024 1.541502 0.000000 2.974221 1.192741 5.151582 4.277240 5.657541 6.495737 2.512824 1.473354 0.000000 2.602172 5.136897 1.108339 2.140708 2.168718 2.174036 3.983460 4.812862 4.809523 0.000000 2.119064 4.924430 2.192422 1.113097 3.513949 2.719555 2.705539 4.059075 4.358428 2.516254 0.000000 2.127644 5.802117 2.190089 1.115039 2.775448 2.827221 2.699317 4.134200 4.946296 3.078348 1.806771 0.000000 3.927598 6.973907 2.196509 3.506781 1.105404 2.825191 5.318535 6.072437 6.444327 2.508653 4.362995 3.809849 0.000000 3.425083 7.053138 2.196408 2.837386 1.107953 2.804364 4.549001 5.535293 6.274780 3.097295 3.835533 2.613579 1.788520 0.000000 2.590784 5.680903 2.192786 2.767137 1.103307 3.517300 3.868600 4.442797 4.984149 2.522634 3.808514 3.071431 1.792123 1.792211 0.000000 4.618953 7.617856 2.193340 3.489387 2.790452 1.104900 5.889316 7.017583 7.229659 2.532744 3.745454 3.831789 2.606267 3.121679 3.812545 0.000000 4.096939 6.887878 2.210146 2.783419 3.527874 1.106360 5.102050 6.373811 6.525902 2.521011 2.515048 3.213348 3.829728 3.836496 4.376001 1.786807 0.000000 4.173950 7.637060 2.202297 2.795049 2.837765 1.107501 5.169482 6.521304 7.031624 3.104118 3.071527 2.644952 3.218184 2.633069 3.838537 1.784798 1.791522 0.000000 2.126670 3.580730 4.097353 2.667795 4.937709 5.063930 1.111726 2.195430 2.737435 4.248679 2.452987 2.986190 5.940279 5.210075 4.689017 6.058239 4.965900 5.296157 0.000000 2.123872 4.572704 4.152337 2.781750 4.457052 5.232644 1.112738 2.176281 3.452019 4.613472 3.188059 2.571680 5.545618 4.445205 4.070714 6.196151 5.479756 5.210233 1.803758 0.000000 2.578610 3.205100 4.855803 4.007487 4.828556 6.318051 2.164965 1.105635 2.110284 4.857110 4.560940 4.324008 5.697640 5.209999 3.960345 7.039194 6.670290 6.625242 3.094217 2.539995 0.000000 3.370907 3.194894 5.807450 4.599015 6.106031 7.099508 2.179247 1.106444 2.108811 5.857421 4.812555 4.806716 7.075814 6.381458 5.413699 7.977312 7.236005 7.329465 2.589200 2.445047 1.786164 0.000000 3.1896067 0.6291022 0.6088244 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= 114 114 114 114 114 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3081 LenP2D= 10812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.729268220850 -403.763346106986 -0.034077886137 -403.874357512297 -0.111011405311 -403.410294804976 0.464062707321 -403.881675564449 -0.471380759473 -403.935244571122 -0.053569006674 -403.935436641074 -0.000192069952 -403.935486777502 -0.000050136428 -403.935494522736 -0.000007745234 -403.935467571685 0.000026951051 -403.935467611978 -0.000000040292 -403.935467588251 0.000000023727 -403.935467631633 -0.000000043383 -403.935467633097 -0.000000001464 -403.935467633120 -0.000000000023 -403.935467633120 0.000000000001 -403.935467633 16 4.023843160457e+02 -1.815204004988e+03 5.716644896010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24065685. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.88365493e-01 -1.73011219e+00 -1.52133505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009882686 0.020671532 -0.017822167 0.024516190 0.063122503 0.025247927 0.000336777 -0.000457172 -0.005837271 -0.017050930 0.007137390 0.005866416 0.003373004 0.002360821 -0.003761829 0.000081315 -0.000228089 0.005147015 0.006310938 -0.006543948 0.002582949 0.000549322 0.007702100 -0.000578203 -0.020846081 -0.061334421 -0.024910495 0.004450673 0.004605759 0.004169779 -0.000872706 -0.002096330 0.012150242 -0.006347166 -0.010846376 -0.002896477 -0.005131837 0.004346707 -0.001246943 -0.002939471 -0.006861380 -0.002755631 0.005391929 0.000439637 -0.002489659 -0.004162151 0.003984661 -0.001498826 -0.000810597 -0.000736865 0.007961045 -0.003198922 -0.006326830 -0.002455267 0.002933050 -0.003658471 0.010224374 -0.000614560 -0.011860049 -0.002745931 -0.000781895 0.000566324 -0.005917523 0.004930434 -0.003987503 0.001566476 0.063122503 0.013780252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.942455244507 -403.942667490165 -0.000212245658 -403.942667928212 -0.000000438047 -403.942738373968 -0.000070445756 -403.942738260067 0.000000113901 -403.942738450204 -0.000000190137 -403.942738493429 -0.000000043225 -403.942738503295 -0.000000009866 -403.942738504354 -0.000000001060 -403.942738504387 -0.000000000032 -403.942738504376 0.000000000010 -403.942738504 11 4.018014048727e+02 -1.801261112790e+03 5.651047141472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24064205. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -18.770502 -14.009852 -9.967309 -9.951062 -9.946485 -9.944970 -9.905314 -9.887147 -9.877632 -0.943075 -0.832679 -0.742877 -0.716955 -0.624507 -0.613443 -0.579737 -0.507533 -0.477356 -0.460884 -0.424396 -0.415014 -0.401280 -0.382216 -0.376234 -0.358037 -0.341081 -0.331124 -0.304232 -0.296974 -0.294720 -0.287595 -0.285766 -0.283082 -0.270827 -0.214487 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-0.33155 -0.21348 0.01042 0.15830 -1.03566 0.89118 1.12035 0.45419 -0.01732 0.84517 -0.04491 -0.14097 0.26440 0.14072 -0.62143 0.78136 -0.30314 -0.46944 -0.18674 -0.47192 -0.69109 -1.70979 -0.87543 0.55642 -0.36228 0.03244 -0.22228 -0.22431 -0.01052 -1.03667 0.29005 -2.51904 0.01476 -0.28939 -0.33653 0.31238 0.27686 -0.43588 0.92454 0.11076 -0.81016 0.13459 -0.10264 0.05807 0.04216 0.03415 -0.07780 0.01774 0.00081 -0.02484 0.00454 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13239 0.85938 0.94331 0.92031 0.97643 1.16331 1.27234 0.18875 0.38500 0.43841 1.16044 0.82963 0.95370 0.74676 0.85423 0.97792 0.87731 0.22112 0.18594 0.21422 1.17434 0.81417 0.72699 0.54258 0.85992 0.89064 0.86223 0.03458 0.14371 0.02991 1.17446 0.81414 0.74753 0.60885 0.75099 0.92278 0.89785 0.02204 0.14291 0.15885 1.17426 0.81435 0.72563 0.68757 0.92646 0.91273 0.86360 0.23761 0.21383 0.13647 1.17426 0.81434 0.72423 0.69551 0.87954 0.91710 0.90454 0.16577 0.22516 0.20085 1.17442 0.81423 0.74640 0.60744 0.78655 0.84577 0.94817 0.01709 0.10761 0.16678 1.17423 0.81422 0.72918 0.64166 0.90372 0.87014 0.92580 0.09893 0.11390 0.16588 1.17468 0.81387 0.78918 0.32239 0.79868 0.88442 0.81379 0.19975 0.13677 0.18680 0.51387 0.26333 0.51533 0.28799 0.51359 0.30975 0.51131 0.27639 0.51006 0.29681 0.50914 0.24683 0.51048 0.26606 0.51101 0.27519 0.50977 0.28691 0.51257 0.28938 0.51397 0.28397 0.50151 0.23532 0.50325 0.25964 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 O N C C C C C C C H H H H H H H H H H H H H -0.279615 -0.021256 -0.079076 -0.240401 -0.692503 -0.701303 -0.214456 -0.437664 -0.120329 0.222806 0.196688 0.176663 0.212304 0.193132 0.244029 0.223469 0.213805 0.203316 0.198051 0.202063 0.263173 0.237104 0.00000 -8.40914972e-01 -1.64233068e+00 -3.34146162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1374 -4.1744 -0.8493 4.7661 -61.1287 -56.2190 -56.0433 -11.1254 -6.4007 -2.0561 -3.3317 1.5780 1.7537 -11.1254 -6.4007 -2.0561 -5.2781 -2.4210 -3.5580 -1.5829 -30.0795 -21.1799 8.9377 0.1038 -6.1140 -6.5288 -2231.9757 -310.4916 -274.3121 -102.1620 -79.6854 -7.3097 -12.7659 -37.2285 -12.6334 -422.2080 -412.6518 -101.7634 -26.0579 -17.9737 -1.3095 0 -403.9427385 3.842E-9 3.401E-5 -2.4770633,1.1732019,1.3038614,-8.2714474,-4.7587528,-1.5286271 C01 [X(C7H13N1O1)] -0.840915 -1.6423307 -0.3341462 @ 0.000020802 -0.000052610 0.000012084 0.000057809 0.000120685 0.000075694 -0.000077442 0.000032798 -0.000050220 0.000018235 0.000025207 -0.000005534 0.000033030 0.000035062 -0.000024868 0.000004914 0.000016671 0.000036725 -0.000023014 0.000059678 -0.000000854 -0.000010379 0.000010473 -0.000035198 -0.000044309 -0.000130258 -0.000061431 0.000011818 -0.000000603 0.000013203 0.000002035 -0.000013485 -0.000000006 -0.000008772 -0.000029672 0.000011144 -0.000004970 -0.000010672 0.000016759 -0.000002714 0.000001335 0.000005297 -0.000007869 -0.000008891 0.000027456 -0.000012356 -0.000003534 0.000007475 0.000003978 -0.000005509 -0.000012461 -0.000004234 0.000000640 -0.000017323 0.000007278 -0.000012673 -0.000010274 0.000011823 -0.000010792 -0.000015798 -0.000000516 -0.000006768 0.000020214 0.000024855 -0.000017081 0.000007916 114.081 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000100890 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5925.inp" -scrdir="/scratch/" chk=000100890-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 000100890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 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 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 2 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 (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| 0.000156 0.000049 0.101398 0.030521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.250232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.4122496138 116 268 116 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 114.081 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811550 0.000000 2.438614 5.688221 0.000000 1.471478 4.989355 1.537331 0.000000 2.957186 6.309044 1.545215 2.543342 0.000000 3.803434 6.967821 1.546980 2.522251 2.557046 0.000000 1.457391 3.561982 3.769816 2.442294 4.291156 4.960144 0.000000 2.410875 2.666043 4.837608 3.760155 5.144096 6.197024 1.541502 0.000000 2.974221 1.192741 5.151582 4.277240 5.657541 6.495737 2.512823 1.473353 0.000000 2.602172 5.136896 1.108339 2.140708 2.168718 2.174036 3.983460 4.812861 4.809524 0.000000 2.119064 4.924430 2.192422 1.113097 3.513950 2.719556 2.705539 4.059075 4.358427 2.516254 0.000000 2.127644 5.802117 2.190089 1.115040 2.775449 2.827220 2.699317 4.134200 4.946296 3.078348 1.806771 0.000000 3.927598 6.973907 2.196508 3.506781 1.105404 2.825190 5.318535 6.072437 6.444327 2.508653 4.362996 3.809848 0.000000 3.425082 7.053138 2.196409 2.837386 1.107953 2.804364 4.549001 5.535293 6.274780 3.097295 3.835534 2.613579 1.788519 0.000000 2.590783 5.680902 2.192786 2.767137 1.103307 3.517301 3.868600 4.442797 4.984149 2.522633 3.808514 3.071431 1.792123 1.792211 0.000000 4.618953 7.617856 2.193340 3.489388 2.790453 1.104900 5.889317 7.017583 7.229660 2.532745 3.745454 3.831790 2.606267 3.121680 3.812546 0.000000 4.096939 6.887878 2.210146 2.783419 3.527874 1.106360 5.102050 6.373811 6.525903 2.521011 2.515049 3.213348 3.829727 3.836497 4.376001 1.786807 0.000000 4.173950 7.637060 2.202298 2.795049 2.837766 1.107502 5.169482 6.521305 7.031625 3.104118 3.071528 2.644952 3.218184 2.633070 3.838538 1.784799 1.791522 0.000000 2.126671 3.580730 4.097353 2.667795 4.937709 5.063929 1.111726 2.195430 2.737435 4.248679 2.452986 2.986190 5.940279 5.210075 4.689017 6.058239 4.965899 5.296157 0.000000 2.123872 4.572704 4.152337 2.781750 4.457052 5.232644 1.112739 2.176282 3.452018 4.613472 3.188059 2.571680 5.545618 4.445205 4.070714 6.196152 5.479757 5.210233 1.803759 0.000000 2.578610 3.205099 4.855803 4.007487 4.828556 6.318051 2.164965 1.105636 2.110284 4.857110 4.560940 4.324008 5.697640 5.209998 3.960344 7.039194 6.670290 6.625242 3.094218 2.539995 0.000000 3.370908 3.194894 5.807451 4.599015 6.106031 7.099508 2.179247 1.106445 2.108811 5.857421 4.812556 4.806717 7.075814 6.381458 5.413699 7.977313 7.236005 7.329466 2.589201 2.445047 1.786165 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:5,6,8,9,7,4,3,2,1/E:(1,2)/CRV:4.2,8.1/rA:22ON1CCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1;s7;s2s8;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1896072 0.6291022 0.6088244 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= 3240 NPrTT= 16159 LenC2= 3081 LenP2D= 10812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.750102678118 -403.772653647215 -0.022550969097 -403.868207678848 -0.095554031633 -403.512003205103 0.356204473744 -403.909034132804 -0.397030927701 -403.942564385610 -0.033530252806 -403.942750796106 -0.000186410496 -403.942775317354 -0.000024521248 -403.942781769152 -0.000006451798 -403.942707741643 0.000074027509 -403.942707816627 -0.000000074984 -403.942707766488 0.000000050139 -403.942707851081 -0.000000084593 -403.942707854569 -0.000000003488 -403.942707854659 -0.000000000089 -403.942707854662 -0.000000000004 -403.942707854668 -0.000000000006 -403.942707855 17 4.018015679657e+02 -1.801261399980e+03 5.651048745455e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24064401. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24061588. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 9.55D+01 3.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 1.40D+01 8.50D-01. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 7.01D-02 3.64D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 2.26D-05 5.28D-04. 27 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 1.15D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 6.41D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 294 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.465 -2.589 82.675 -0.723 -0.608 70.349 124.360 -13.995 154.066 0.210 -0.958 108.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.800S 2017-07-25T03:33:22.000+02:00 -18.77048 -14.00985 -9.96730 -9.95106 -9.94648 -9.94497 -9.90531 -9.88714 -9.87763 -0.94307 -0.83268 -0.74287 -0.71695 -0.62450 -0.61344 -0.57974 -0.50753 -0.47735 -0.46088 -0.42439 -0.41501 -0.40128 -0.38221 -0.37623 -0.35803 -0.34108 -0.33112 -0.30423 -0.29697 -0.29472 -0.28759 -0.28577 -0.28308 -0.27082 -0.21447 -0.01152 -0.00443 0.05051 0.06674 0.08212 0.09632 0.11704 0.11932 0.12278 0.12959 0.14864 0.15083 0.15252 0.16292 0.16909 0.17632 0.18094 0.19241 0.19642 0.20323 0.20841 0.21790 0.23237 0.26167 0.28392 0.28659 0.28994 0.30275 0.31573 0.32477 0.33502 0.34467 0.34844 0.35865 0.37361 0.39164 0.39885 0.42066 0.45397 0.46370 0.47271 0.49378 0.51649 0.53483 0.61979 0.63161 0.66803 0.76970 0.83718 0.85408 0.87457 0.88955 0.91314 0.92775 0.95730 0.96514 1.01465 1.02315 1.04533 1.06804 1.08414 1.09483 1.10932 1.13952 1.15454 1.19702 1.23505 1.27020 1.27798 1.31641 1.35540 1.74301 22.42558 22.48810 22.53350 22.59525 22.61951 22.63056 22.66551 31.48669 41.52775 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 O N C C C C C C C H H H H H H H H H H H H H -0.279685 -0.021257 -0.079183 -0.240372 -0.692408 -0.701212 -0.214347 -0.437679 -0.120323 0.222849 0.196721 0.176660 0.212283 0.193093 0.244017 0.223439 0.213788 0.203294 0.198046 0.202015 0.263162 0.237098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.279685 -0.021257 0.143666 0.133009 -0.043015 -0.060691 0.185714 0.062581 -0.120323 0.00000 7.92833338e-01 -1.63559050e+00 -4.61080286e-01 9.44651575e+01 -2.58925816e+00 8.26748713e+01 -7.23127920e-01 -6.08411079e-01 7.03485578e+01 -26.6494 -12.0604 -6.0726 -0.0004 -0.0002 0.0004 20.5662 38.5275 88.1141 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 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