Gaussian 09 GINC-KIMIK2109 CBGUSER 000152379 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.08399999999995 0 1 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3715.inp" -scrdir="/scratch/" chk=000152379.chk nprocshared=8 mem=21GB #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 000152379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 8 8 8 9 9 11 11 11 12 12 14 15 15 15 12 14 14 7 10 10 7 11 13 13 20 21 10 13 12 16 17 18 19 15 22 23 24 1.4216 1.3676 1.2235 1.2354 1.2408 1.2409 1.3667 1.4772 1.4235 1.3891 1.0134 1.0143 1.3505 1.3197 1.5204 1.0965 1.0972 1.0961 1.0961 1.4986 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 11 3 13 13 20 10 4 4 5 6 6 6 12 12 16 1 1 1 11 11 18 6 6 8 1 1 2 14 14 14 22 22 23 1 6 6 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 11 13 13 6 20 21 21 13 5 9 9 12 16 17 16 17 17 11 18 19 18 19 19 8 9 9 2 15 15 22 23 24 23 24 24 115.802 122.7524 120.0438 117.0787 114.6328 122.9248 121.4867 115.5781 117.0306 122.8096 118.5772 118.5935 110.6795 110.878 110.3481 110.1096 109.5612 105.122 108.7354 109.5198 109.4865 109.4362 110.675 108.9727 115.4035 120.3424 124.2541 126.0503 109.8926 124.0571 109.7828 109.7949 109.4039 110.6005 108.6009 108.6271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 9 11 13 7 7 7 13 13 13 7 7 11 11 20 20 21 21 13 13 10 10 6 6 6 16 16 16 17 17 17 1 1 1 2 2 2 1 1 1 1 1 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 14 14 10 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 18 19 2 15 4 3 3 12 16 17 12 16 17 8 9 8 9 6 9 6 9 4 5 6 8 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 -179.9961 -60.4555 58.9736 -0.0062 179.9761 178.3637 -4.1875 -179.9993 -84.1572 153.3434 37.2875 91.7711 -30.7283 -146.7842 -3.8811 176.0489 -179.9255 0.0046 -1.4591 178.6139 179.7696 -0.1573 90.0051 -91.561 -179.9884 -0.0648 -60.7383 179.6689 59.5591 62.2081 -57.3847 -177.4945 177.3539 57.7611 -62.3486 60.6542 -61.1391 179.7379 -119.363 118.8437 -0.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5389 LenP2D= 18169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.83D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00324 0.00603 0.00759 0.01090 0.01302 0.01758 0.02037 0.02090 0.02193 0.03290 0.03805 0.04211 0.04988 0.05144 0.05361 0.05698 0.06895 0.07082 0.07569 0.07838 0.09309 0.11119 0.12737 0.14058 0.14551 0.14852 0.16036 0.16130 0.16541 0.17374 0.21462 0.22322 0.23497 0.24445 0.24726 0.25577 0.26234 0.29378 0.29745 0.31762 0.33277 0.33657 0.33886 0.34097 0.34116 0.34315 0.34412 0.34537 0.34832 0.35953 0.38214 0.41757 0.43405 0.45043 0.45399 0.49408 0.52093 0.53988 0.60166 0.63118 0.71441 0.77128 0.88884 0.92684 1.31138 RFO step: Lambda=-2.24523165D-07. 1 2 0.00119761 0.00000088 0.00000073 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.79746 2.67509 2.36292 2.40073 2.48622 2.41585 2.68298 2.79658 2.68732 2.55881 1.92982 1.94429 2.69934 2.56003 2.91262 2.07718 2.08868 2.08725 2.07880 2.84443 2.07895 2.09130 2.08130 2.00311 2.12413 1.99284 2.16621 1.99183 2.08203 2.02383 2.17717 2.05655 2.14765 2.12995 2.00557 1.97805 1.89336 1.85659 1.92416 1.89082 1.91947 1.94393 1.91354 1.83272 1.88607 1.95806 1.92954 2.04450 1.97631 2.26236 2.12629 1.94037 2.21637 1.94566 1.88746 1.91573 1.89968 1.93090 1.88273 -1.35025 0.73636 2.80963 -0.08613 3.03793 -3.13804 0.01627 -3.12791 -1.48352 2.65658 0.59233 1.66092 -0.48216 -2.54641 -0.01090 3.12450 3.12803 -0.01975 0.01992 -3.11428 -3.10371 0.04528 -0.13689 3.00822 -3.11096 0.02347 -1.18861 2.99174 0.86016 0.93735 -1.16549 2.98612 3.03854 0.93570 -1.19588 0.38324 -1.70445 2.52893 -2.77700 1.41850 -0.63131 -0.00017 -0.00003 0.00002 0.00007 -0.00009 -0.00001 -0.00006 -0.00005 0.00008 0.00002 0.00001 -0.00005 0.00006 -0.00011 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00015 0.00006 -0.00009 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00023 -0.00004 0.00000 0.00003 -0.00005 -0.00008 -0.00004 -0.00013 0.00011 0.00002 0.00003 -0.00004 0.00005 -0.00003 -0.00011 0.00004 -0.00002 0.00002 0.00006 -0.00007 -0.00002 0.00000 -0.00001 -0.00009 0.00016 -0.00003 -0.00013 0.00006 -0.00014 0.00012 0.00001 -0.00013 0.00007 -0.00008 0.00001 -0.00013 0.00005 0.00017 -0.00016 0.00013 -0.00004 -0.00007 0.00012 0.00007 -0.00005 0.00011 -0.00018 -0.00010 0.00007 0.00002 -0.00015 -0.00009 0.00024 0.00005 -0.00007 0.00004 -0.00011 0.00016 -0.00008 0.00041 0.00039 0.00027 -0.00030 -0.00037 -0.00009 -0.00009 -0.00013 -0.00038 -0.00012 -0.00019 -0.00034 -0.00007 -0.00014 0.00085 0.00053 0.00081 0.00049 -0.00030 0.00008 0.00023 0.00061 -0.00063 -0.00072 0.00039 0.00002 -0.00034 -0.00041 -0.00022 -0.00049 -0.00056 -0.00037 -0.00056 -0.00063 -0.00044 -0.00052 -0.00037 -0.00025 -0.00059 -0.00044 -0.00033 -0.00041 0.00005 0.00000 0.00008 -0.00012 -0.00008 -0.00019 -0.00008 0.00021 0.00002 0.00003 -0.00012 0.00037 -0.00012 0.00020 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 0.00008 0.00000 0.00012 -0.00007 0.00011 -0.00004 0.00004 -0.00015 0.00021 -0.00009 -0.00014 0.00014 -0.00016 0.00002 -0.00003 -0.00012 -0.00006 0.00012 0.00014 -0.00005 0.00014 0.00001 0.00003 -0.00005 0.00003 -0.00016 -0.00004 -0.00004 0.00009 0.00001 -0.00001 0.00000 -0.00011 0.00005 0.00009 -0.00007 0.00008 -0.00005 -0.00075 -0.00071 -0.00088 -0.00051 -0.00037 0.00038 0.00016 0.00013 -0.00029 -0.00033 -0.00018 -0.00026 -0.00030 -0.00015 -0.00004 0.00080 -0.00006 0.00077 -0.00014 -0.00114 0.00103 0.00003 -0.00076 -0.00038 -0.00041 0.00055 0.00084 0.00076 0.00098 0.00074 0.00067 0.00088 0.00084 0.00077 0.00098 -0.00103 -0.00091 -0.00093 -0.00088 -0.00076 -0.00078 -0.00063 0.00001 0.00000 0.00011 -0.00017 -0.00017 -0.00023 -0.00021 0.00032 0.00004 0.00005 -0.00016 0.00042 -0.00015 0.00009 0.00004 -0.00003 0.00008 0.00005 -0.00010 -0.00004 0.00008 -0.00001 0.00003 0.00009 0.00009 -0.00017 0.00010 -0.00029 0.00033 -0.00007 -0.00027 0.00020 -0.00024 0.00003 -0.00016 -0.00007 0.00011 -0.00005 0.00027 -0.00009 0.00007 0.00014 0.00010 -0.00010 0.00014 -0.00034 -0.00013 0.00003 0.00011 -0.00013 -0.00011 0.00024 -0.00006 -0.00002 0.00013 -0.00018 0.00024 -0.00013 -0.00033 -0.00033 -0.00060 -0.00081 -0.00074 0.00029 0.00007 0.00000 -0.00067 -0.00045 -0.00036 -0.00060 -0.00037 -0.00029 0.00082 0.00133 0.00075 0.00126 -0.00044 -0.00106 0.00126 0.00065 -0.00138 -0.00110 -0.00003 0.00057 0.00050 0.00035 0.00076 0.00025 0.00010 0.00051 0.00028 0.00013 0.00054 -0.00154 -0.00128 -0.00118 -0.00147 -0.00121 -0.00111 2.79682 2.67510 2.36292 2.40085 2.48605 2.41568 2.68275 2.79637 2.68764 2.55885 1.92987 1.94412 2.69976 2.55987 2.91271 2.07723 2.08865 2.08734 2.07885 2.84433 2.07891 2.09138 2.08129 2.00314 2.12422 1.99293 2.16604 1.99193 2.08174 2.02416 2.17710 2.05628 2.14786 2.12971 2.00561 1.97789 1.89329 1.85670 1.92411 1.89109 1.91938 1.94400 1.91368 1.83282 1.88597 1.95820 1.92919 2.04436 1.97634 2.26247 2.12615 1.94026 2.21662 1.94560 1.88744 1.91586 1.89950 1.93115 1.88259 -1.35058 0.73603 2.80903 -0.08694 3.03720 -3.13775 0.01633 -3.12791 -1.48420 2.65613 0.59196 1.66032 -0.48254 -2.54670 -0.01008 3.12583 3.12878 -0.01849 0.01947 -3.11534 -3.10244 0.04593 -0.13828 3.00712 -3.11099 0.02404 -1.18811 2.99209 0.86092 0.93760 -1.16538 2.98663 3.03882 0.93583 -1.19534 0.38170 -1.70572 2.52775 -2.77847 1.41729 -0.63242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000036 0.006590 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889765e-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 1 1 2 3 4 5 6 6 6 8 8 8 9 9 11 11 11 12 12 14 15 15 15 12 14 14 7 10 10 7 11 13 13 20 21 10 13 12 16 17 18 19 15 22 23 24 1.4804 1.4156 1.2504 1.2704 1.3157 1.2784 1.4198 1.4799 1.4221 1.3541 1.0212 1.0289 1.4284 1.3547 1.5413 1.0992 1.1053 1.1045 1.1001 1.5052 1.1001 1.1067 1.1014 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 11 3 13 13 20 10 4 4 5 6 6 6 12 12 16 1 1 1 11 11 18 6 6 8 1 1 2 14 14 14 22 22 23 1 6 6 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 11 13 13 6 20 21 21 13 5 9 9 12 16 17 16 17 17 11 18 19 18 19 19 8 9 9 2 15 15 22 23 24 23 24 24 114.7695 121.7036 114.1815 124.1147 114.1237 119.2914 115.9571 124.7427 117.8315 123.0515 122.0372 114.9109 113.3342 108.4816 106.3749 110.2461 108.3362 109.9776 111.379 109.6376 105.0071 108.0638 112.1883 110.5543 117.141 113.2341 129.6238 121.8274 111.175 126.9889 111.4782 108.1434 109.763 108.8434 110.6327 107.8723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 9 11 13 7 7 7 13 13 13 7 7 11 11 20 20 21 21 13 13 10 10 6 6 6 16 16 16 17 17 17 1 1 1 2 2 1 1 1 1 1 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 12 12 12 14 14 10 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 11 18 19 2 15 4 3 3 12 16 17 12 16 17 8 9 8 9 6 9 6 9 4 5 6 8 1 18 19 1 18 19 1 18 19 22 23 24 22 23 -77.3634 42.1904 160.9801 -4.9347 174.0608 -179.7963 0.932 -179.2163 -84.9997 152.2108 33.9378 95.1637 -27.6258 -145.8988 -0.6245 179.0205 179.2231 -1.1319 1.1412 -178.4353 -177.8292 2.5943 -7.8433 172.3581 -178.245 1.3448 -68.1021 171.4142 49.2835 53.7064 -66.7774 171.0919 174.0956 53.6118 -68.5189 21.9582 -97.6576 144.8971 -159.1103 81.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.08399999999995 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310166 0.000000 4.210886 5.469732 0.000000 3.986306 5.891392 6.383312 0.000000 5.008325 7.223251 6.420025 2.178919 0.000000 2.854310 4.844930 2.191266 4.299904 4.308972 0.000000 3.810559 5.439233 1.235393 5.302779 5.350256 1.366731 0.000000 4.174073 6.240620 3.938852 3.230447 3.253334 2.377515 2.705894 0.000000 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-0.04923 -0.12843 -0.17662 0.47208 0.08623 -0.04303 -0.07484 -0.14267 0.03539 -0.08374 -0.07059 -0.00346 -0.20195 -0.23073 -0.21674 -0.69634 0.31910 -1.34853 0.27803 -0.32058 0.04164 -0.29521 0.13331 0.45404 0.81355 -0.68894 -0.37391 1.43954 -0.08372 -1.50218 -0.30558 -0.18063 0.57609 -0.10749 -0.11591 0.25141 0.05066 -0.22933 0.16067 -0.04319 0.11342 0.06725 -0.01562 -0.07015 -0.01511 -0.04141 -0.13539 0.00842 -0.01413 -0.00449 0.00061 0.01382 0.00297 -0.00830 -0.01209 -0.03689 0.01034 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85933 0.94988 0.86898 1.18890 1.05574 1.21639 0.35527 0.19590 0.39314 1.13250 0.85919 0.97639 0.84131 1.07554 1.25407 1.06615 0.22250 0.41063 0.38606 1.13265 0.85892 0.98858 0.92096 0.99907 1.08702 1.24013 0.26617 0.31318 0.40320 1.13267 0.85887 0.98747 0.90241 1.31663 1.01832 0.99154 0.40564 0.26440 0.28805 1.13267 0.85886 0.98851 0.90021 0.94498 1.27241 1.10777 0.20466 0.41093 0.34057 1.15932 0.83079 0.84647 0.69162 1.04384 0.98822 1.01816 0.26239 0.11901 0.17390 1.16031 0.82975 0.95078 0.83162 0.93338 0.81859 0.99495 0.13880 0.08203 0.21168 1.15901 0.83142 0.81602 0.73743 1.06866 1.05605 1.04048 0.33995 0.30294 0.30156 1.15962 0.83034 0.88212 0.71362 0.98637 0.89897 1.07400 0.13673 0.03867 0.28190 1.15951 0.83067 0.90645 0.52905 0.97537 1.01104 0.99217 0.18081 0.20917 0.23667 1.17421 0.81420 0.73049 0.67140 0.86151 0.97852 0.83645 0.07805 0.18953 0.13257 1.17429 0.81423 0.74826 0.57946 0.92063 0.76348 0.94962 0.07484 0.03182 0.17802 1.17439 0.81463 0.78961 0.12032 0.83082 0.86078 0.84223 0.06523 0.00055 0.08915 1.17459 0.81402 0.81321 0.19043 0.84146 0.87062 0.75462 0.07596 0.05905 0.12837 1.17413 0.81430 0.72848 0.70563 0.95293 0.88052 0.93239 0.20128 0.15903 0.20499 0.50606 0.21552 0.50619 0.22125 0.51425 0.24246 0.51422 0.23509 0.48106 0.15523 0.48776 0.15108 0.50689 0.24366 0.50656 0.24008 0.50821 0.24918 0.9420 2.0269 0.4834 2.2868 -104.1286 -95.3143 -78.7507 9.9387 10.3518 -2.7853 -11.3974 -2.5831 13.9805 9.9387 10.3518 -2.7853 52.6841 -36.2310 0.6658 -8.8876 40.8555 23.5956 3.7627 8.9705 -12.2402 11.2074 -2615.6018 -1817.7522 -328.8565 -13.4194 95.7505 95.1640 -8.3940 19.5505 16.7045 -669.7660 -382.2931 -321.0327 5.3797 -6.8952 8.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.08399999999995 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331167 0.000000 4.418928 5.775792 0.000000 5.197339 5.983633 6.231350 0.000000 4.438810 4.476682 6.853300 2.280333 0.000000 3.076190 4.304432 2.259221 4.180238 4.596995 0.000000 4.104332 5.568035 1.270414 5.015081 5.847026 1.419773 0.000000 4.560661 5.940951 3.892786 2.615112 4.159717 2.369087 2.622933 0.000000 3.154879 3.816379 4.576933 2.401080 2.283220 2.318933 3.590690 2.451207 0.000000 4.189734 4.711035 5.865922 1.315651 1.278412 3.643181 4.768576 2.893663 1.428428 0.000000 2.496099 3.175624 2.718613 5.080681 4.839983 1.479886 2.532623 3.760459 2.786655 4.212387 0.000000 1.480350 2.711870 3.317047 5.801796 5.304685 2.524395 3.348089 4.608954 3.542704 4.856957 1.541292 0.000000 3.443283 4.617320 3.520424 2.764582 3.505680 1.422066 2.385816 1.354062 1.354707 2.383805 2.563777 3.468316 0.000000 1.415594 1.250402 5.536857 5.332180 3.975638 3.940507 5.178469 5.305586 3.318065 4.128797 3.138419 2.439530 4.078112 0.000000 2.410166 2.468591 6.667030 5.119662 3.532100 4.882229 6.120059 5.673347 3.680877 3.985620 4.406020 3.766132 4.623931 1.505208 0.000000 2.709035 2.641666 3.719971 4.767683 4.176409 2.104665 3.376649 3.998233 2.406991 3.742679 1.099198 2.180912 2.682050 2.835287 4.046869 0.000000 3.431686 3.870667 2.367008 5.961121 5.825795 2.081822 2.626339 4.402182 3.748452 5.167078 1.105283 2.160808 3.358809 4.057071 5.417431 1.805561 0.000000 2.123776 2.426814 3.988703 6.688658 5.926328 3.445524 4.239930 5.630368 4.345607 5.641996 2.156689 1.104527 4.428612 2.594066 4.051585 2.537447 2.424005 0.000000 2.060318 3.737431 2.897501 6.250021 6.049499 2.746742 3.118187 4.711713 4.179519 5.466995 2.205975 1.100056 3.799696 3.305302 4.463936 3.104634 2.581871 1.811985 0.000000 5.003115 6.545258 3.413349 3.587494 5.170730 2.530420 2.193006 1.021217 3.335521 3.910354 4.009957 4.837016 2.056559 5.926048 6.413268 4.466091 4.461848 5.867126 4.737026 0.000000 5.131591 6.399257 4.921372 1.858198 3.815550 3.288565 3.651428 1.028872 2.671348 2.563686 4.582270 5.394331 2.027715 5.716033 5.846089 4.647939 5.297000 6.404799 5.570095 1.816324 0.000000 2.477324 3.321666 6.694764 5.246112 4.010793 5.046957 6.131403 5.650528 4.037310 4.291321 4.769827 3.952482 4.767270 2.165311 1.100132 4.634459 5.800504 4.384829 4.402486 6.317449 5.813637 0.000000 2.965372 2.925048 6.801709 4.247337 2.476240 4.783913 6.086167 5.218830 3.111863 3.105406 4.510844 4.233054 4.237998 2.127861 1.106669 3.996916 5.565756 4.644709 4.987289 6.071232 5.234726 1.794842 0.000000 3.280642 2.705004 7.608030 6.024363 4.197575 5.875666 7.134924 6.743114 4.645091 4.863831 5.241934 4.534368 5.663665 2.144713 1.101379 4.794050 6.182913 4.593203 5.269850 7.498237 6.887594 1.810317 1.784903 0.000000 0.6140664 0.5653048 0.3208871 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5402 LenP2D= 18266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.98D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -844.109278295723 -844.106483265379 0.002795030344 -839.370664847829 4.735818417550 -844.137704966848 -4.767040119019 -844.544971129425 -0.407266162577 -844.518543634948 0.026427494477 -844.591739974502 -0.073196339554 -844.614172750424 -0.022432775921 -844.618514965204 -0.004342214780 -844.619129343017 -0.000614377814 -844.619225415354 -0.000096072336 -844.619229462874 -0.000004047520 -844.619371325094 -0.000141862220 -844.619353254666 0.000018070428 -844.619372456559 -0.000019201893 -844.619373175060 -0.000000718501 -844.619373327056 -0.000000151996 -844.619373347661 -0.000000020604 -844.619373352010 -0.000000004350 -844.619373352493 -0.000000000483 -844.619373352597 -0.000000000104 -844.619373352603 -0.000000000005 -844.619373352633 -0.000000000031 -844.619373353 23 8.422530431480e+02 -4.103851045675e+03 1.355044723304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70617087e-01 7.97434960e-01 1.90191152e-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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017500739 -0.008448931 0.003239655 -0.037774678 0.020959892 -0.007522108 -0.037303220 0.033689107 -0.012140035 -0.025996376 -0.050859384 0.044830333 0.060282350 0.010652328 -0.036787190 0.004863498 -0.038136620 -0.035093413 0.041255882 -0.012186204 0.033062832 -0.003864492 -0.001638084 -0.006271633 -0.042335378 0.041919591 -0.021156579 0.007021383 0.000674275 0.006109263 -0.004126020 0.000596905 -0.009471474 -0.007825665 0.025205351 -0.011820143 0.016426838 0.013506491 0.031378997 0.016668987 -0.034682265 0.015525055 -0.003925715 -0.004703836 0.002757167 0.006654681 -0.004761556 0.004149457 -0.001876217 0.007057349 0.004970466 -0.005549891 0.001965497 -0.004688035 -0.005707378 0.004313802 0.001850375 -0.007991727 0.006755177 -0.002173196 0.001383951 -0.005918262 -0.002546570 0.008267323 -0.001394590 0.002248684 0.007791116 -0.003013869 -0.001472916 -0.003839991 -0.001552163 0.001021010 0.060282350 0.020377019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.662325278127 -844.662343059237 -0.000017781110 -844.662337357047 0.000005702190 -844.662343348496 -0.000005991449 -844.662343490506 -0.000000142010 -844.662343557826 -0.000000067320 -844.662343576245 -0.000000018419 -844.662343576605 -0.000000000361 -844.662343576665 -0.000000000060 -844.662343576679 -0.000000000013 -844.662343577 10 8.412584280655e+02 -4.100195106600e+03 1.354110681433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V -18.840480 -18.814378 -18.814372 -18.813995 -18.767368 -14.243333 -14.166440 -14.125124 -14.071851 -14.068718 -10.082060 -10.036797 -9.979606 -9.975145 -9.904446 -1.132953 -1.104104 -1.015335 -0.982208 -0.964925 -0.938186 -0.895889 -0.871807 -0.749132 -0.718341 -0.691224 -0.637289 -0.617713 -0.569086 -0.551141 -0.520281 -0.509316 -0.502146 -0.495929 -0.482272 -0.467647 -0.458436 -0.443084 -0.433550 -0.422758 -0.403447 -0.398992 -0.392557 -0.386065 -0.369966 -0.355486 -0.332665 -0.314995 -0.312461 -0.292331 -0.283156 -0.276629 -0.271568 -0.261633 -0.247551 -0.241630 -0.235145 -0.164492 -0.128940 -0.051857 -0.039070 -0.000372 0.034957 0.042991 0.061885 0.076287 0.085992 0.093436 0.105076 0.111386 0.114416 0.134142 0.140307 0.148963 0.159658 0.167315 0.175138 0.182621 0.188039 0.202513 0.208111 0.215451 0.226655 0.241609 0.256406 0.260819 0.270178 0.290964 0.298650 0.308142 0.326090 0.346102 0.354591 0.360039 0.380178 0.386495 0.400507 0.412904 0.427250 0.443353 0.452684 0.454064 0.468838 0.495103 0.497718 0.512938 0.530300 0.546092 0.566298 0.571369 0.592189 0.608396 0.619327 0.631709 0.658365 0.668399 0.677110 0.706219 0.716374 0.727528 0.734351 0.767661 0.797896 0.803751 0.848545 0.854558 0.874587 0.889146 0.909859 0.917787 0.947637 0.959317 1.003449 1.019433 1.028344 1.065058 1.069356 1.095765 1.110445 1.114595 1.183901 1.210818 1.239449 1.262535 1.294118 1.337435 1.400273 1.466244 1.602999 1.633043 1.648110 1.711760 1.738748 22.297478 22.367382 22.458118 22.578854 22.619130 31.179709 31.272779 31.396417 31.443893 31.486315 41.440863 41.455750 41.495544 41.516630 41.541242 29.116326 29.115943 29.116538 29.116758 29.117012 22.049698 22.048837 22.044066 22.044598 22.045030 15.959667 15.958145 15.958694 15.956934 15.954429 2.458010 2.488675 2.470107 2.171630 2.674181 2.805756 2.253487 2.128425 1.741365 2.136675 1.598477 1.862482 2.193414 1.699495 1.623614 2.251173 2.027331 1.943976 1.566969 1.716419 1.727794 2.528185 1.568982 1.757738 1.664394 1.586480 1.522524 1.469270 1.893874 1.529175 1.292058 1.597852 2.192472 2.211492 2.076039 2.342051 2.280582 2.094121 2.295884 2.560974 2.586667 2.436270 2.507753 2.727847 2.251191 2.327625 3.381829 2.112273 2.330418 2.157314 2.237270 1.330961 2.233429 1.560818 1.891642 2.266704 1.423374 1.515794 1.455714 2.126719 1.452751 1.444768 2.608144 1.972870 2.291699 2.329624 1.312379 2.326291 1.348505 1.614162 1.720388 1.879642 1.734349 1.753277 2.463714 1.750400 1.837059 1.889116 2.462625 2.143801 2.514256 2.313952 1.933642 2.213846 2.393065 2.726181 2.525581 2.118995 2.190338 2.507561 2.797445 2.260693 2.326528 2.250505 2.343707 2.237142 2.221688 2.424260 2.621418 2.398528 2.608395 2.474010 2.533465 2.361913 2.479022 2.572724 2.557194 2.660454 2.682600 2.761605 2.726238 2.797427 2.800367 2.946400 2.714977 2.693331 2.968685 2.911352 2.914021 2.890405 2.970353 2.785293 2.665557 2.799625 2.844598 2.931629 3.176139 3.012699 2.920984 3.225516 3.544287 3.960433 3.808633 4.922176 5.103350 5.109284 5.185519 5.256225 57.400920 57.403872 57.409882 57.381871 57.387630 80.086037 80.076327 80.065254 80.075306 80.066104 105.849032 105.845688 105.846297 105.845902 105.838980 8.412584280655D+02 PT5552.100S Sat Sep 2 10:42:41 2017 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 O O O O O N N N N N C C C C C H H H H H H H H H -0.215844 -0.224339 -0.209873 -0.165984 -0.161574 -0.133719 0.048109 -0.653510 -0.002326 -0.030903 -0.466927 -0.234659 0.412284 0.277688 -0.753681 0.278415 0.272564 0.243291 0.250693 0.363717 0.361162 0.249445 0.253360 0.242612 0.00000 -14.24333 -14.16644 -14.12512 -14.07185 -14.06872 -10.08206 -10.03680 -9.97961 -9.97515 -9.90445 -1.13295 -1.10410 -1.01534 -0.98221 -0.96493 -0.93819 -0.89589 -0.87181 -0.74913 -0.71834 -0.69122 -0.63729 -0.61771 -0.56909 -0.55114 -0.52028 -0.50932 -0.50215 -0.49593 -0.48227 -0.46765 -0.45844 -0.44308 -0.43355 -0.42276 -0.40345 -0.39899 -0.39256 -0.38607 -0.36997 -0.35549 -0.33266 -0.31500 -0.31246 -0.29233 -0.28316 -0.27663 -0.27157 -0.26163 -0.24755 -0.24163 -0.23515 -0.16449 -0.12894 -0.05186 -0.03907 -0.00037 0.03496 0.04299 0.06188 0.07629 0.08599 0.09344 0.10508 0.11139 0.11442 0.13414 0.14031 0.14896 0.15966 0.16731 0.17514 0.18262 0.18804 0.20251 0.20811 0.21545 0.22665 0.24161 0.25641 0.26082 0.27018 0.29096 0.29865 0.30814 0.32609 0.34610 0.35459 0.36004 0.38018 0.38649 0.40051 0.41290 0.42725 0.44335 0.45268 0.45406 0.46884 0.49510 0.49772 0.51294 0.53030 0.54609 0.56630 0.57137 0.59219 0.60840 0.61933 0.63171 0.65837 0.66840 0.67711 0.70622 0.71637 0.72753 0.73435 0.76766 0.79790 0.80375 0.84854 0.85456 0.87459 0.88915 0.90986 0.91779 0.94764 0.95932 1.00345 1.01943 1.02834 1.06506 1.06936 1.09577 1.11044 1.11459 1.18390 1.21082 1.23945 1.26253 1.29412 1.33744 1.40027 1.46624 1.60300 1.63304 1.64811 1.71176 1.73875 22.29748 22.36738 22.45812 22.57885 22.61913 31.17971 31.27278 31.39642 31.44389 31.48632 41.44086 41.45575 41.49554 41.51663 41.54124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V -18.84048 -18.81438 -18.81437 -18.81399 -18.76737 -14.24333 -14.16644 -14.12512 -14.07185 -14.06872 -10.08206 -10.03680 -9.97961 -9.97515 -9.90445 -1.13295 -1.10410 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85925 0.95466 0.89502 1.26208 0.96476 1.18025 0.47066 0.15085 0.38159 1.13253 0.85916 0.97560 0.86002 1.01816 1.30758 1.05267 0.37209 0.44134 0.22804 1.13274 0.85884 0.99381 0.93130 1.06820 1.13240 1.09210 0.29879 0.32851 0.37543 1.13274 0.85887 0.98519 0.93061 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0.47578 0.15518 0.46023 0.14641 0.50568 0.25154 0.49610 0.21589 0.50371 0.25135 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 O O O O O N N N N N C C C C C H H H H H H H H H -0.251561 -0.247206 -0.212114 -0.256436 -0.172543 -0.145823 0.053843 -0.618411 -0.085884 0.048796 -0.411369 -0.297823 0.431008 0.334899 -0.769796 0.309162 0.255027 0.250820 0.247302 0.369034 0.393353 0.242774 0.288012 0.244935 0.00000 4.52532144e-02 1.30090853e+00 7.22032044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1150 3.3066 1.8352 3.7835 -86.9047 -98.2165 -87.7069 9.2946 -0.9669 -4.4313 4.0380 -7.2738 3.2358 9.2946 -0.9669 -4.4313 -1.5600 -23.6273 12.0969 -19.3070 41.1944 16.1866 18.4159 20.9693 6.6046 20.6697 -1783.5407 -2218.0929 -337.6653 39.2780 -176.9435 93.7930 -53.0607 -180.9884 -42.2978 -625.5241 -359.4402 -379.6531 -0.3328 -65.5905 -19.9317 0 -844.6623436 6.96E-9 5.851E-5 3.0021608,-5.407904,2.4057432,6.9103446,-0.7188535,-3.2945716 C01 [X(C5H9N5O5)] 0.0452532 1.3009085 0.722032 @ -0.000037674 0.000137011 -0.000074792 -0.000012965 0.000029789 -0.000015565 -0.000042917 0.000057252 -0.000018150 -0.000082015 0.000042622 -0.000051950 -0.000004937 0.000013545 0.000004246 -0.000068545 0.000108739 -0.000017642 0.000034417 -0.000105073 -0.000032392 0.000044728 -0.000104921 0.000023109 -0.000023144 0.000160351 -0.000035368 0.000104251 -0.000106023 0.000091935 0.000021216 0.000038844 0.000001676 0.000070594 -0.000196953 0.000119352 0.000005580 -0.000157609 0.000001599 0.000007842 -0.000030040 0.000042787 -0.000063863 0.000026223 0.000012566 0.000010506 -0.000000786 -0.000010328 0.000020801 -0.000014036 -0.000015481 -0.000017727 0.000018373 -0.000008496 -0.000026743 0.000002862 -0.000002744 0.000007011 0.000015275 -0.000013491 -0.000007368 0.000054555 -0.000015927 0.000025216 0.000017432 0.000002146 0.000026022 -0.000010268 0.000010675 0.000009712 0.000002835 0.000002235 210.08399999999995 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000152379 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H9N5O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.08399999999995 0 1 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28864.inp" -scrdir="/scratch/" chk=000152379-Freq.chk nprocshared=8 mem=21GB #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 000152379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000067 0.032512 0.013020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.939850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.1636144849 168 396 168 57 57 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 24 24 24 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 0 210.08399999999995 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331167 0.000000 4.418929 5.775793 0.000000 5.197340 5.983634 6.231350 0.000000 4.438810 4.476682 6.853300 2.280333 0.000000 3.076190 4.304432 2.259222 4.180237 4.596995 0.000000 4.104332 5.568035 1.270414 5.015081 5.847026 1.419774 0.000000 4.560661 5.940951 3.892786 2.615112 4.159717 2.369087 2.622932 0.000000 3.154880 3.816380 4.576934 2.401079 2.283220 2.318933 3.590690 2.451207 0.000000 4.189734 4.711035 5.865923 1.315652 1.278412 3.643180 4.768576 2.893664 1.428427 0.000000 2.496099 3.175624 2.718614 5.080681 4.839983 1.479886 2.532623 3.760458 2.786655 4.212386 0.000000 1.480351 2.711870 3.317046 5.801796 5.304685 2.524396 3.348089 4.608954 3.542705 4.856957 1.541293 0.000000 3.443283 4.617320 3.520424 2.764582 3.505680 1.422065 2.385816 1.354062 1.354707 2.383805 2.563777 3.468316 0.000000 1.415594 1.250402 5.536857 5.332180 3.975638 3.940507 5.178469 5.305586 3.318066 4.128797 3.138419 2.439530 4.078112 0.000000 2.410165 2.468591 6.667030 5.119662 3.532100 4.882228 6.120058 5.673347 3.680878 3.985620 4.406020 3.766132 4.623931 1.505208 0.000000 2.709035 2.641666 3.719970 4.767682 4.176409 2.104665 3.376648 3.998233 2.406991 3.742679 1.099198 2.180912 2.682050 2.835287 4.046869 0.000000 3.431686 3.870667 2.367008 5.961121 5.825795 2.081823 2.626339 4.402183 3.748452 5.167078 1.105283 2.160808 3.358809 4.057072 5.417431 1.805561 0.000000 2.123776 2.426814 3.988703 6.688658 5.926328 3.445525 4.239930 5.630368 4.345608 5.641996 2.156689 1.104526 4.428612 2.594066 4.051585 2.537447 2.424005 0.000000 2.060318 3.737431 2.897501 6.250022 6.049499 2.746743 3.118188 4.711713 4.179520 5.466996 2.205976 1.100056 3.799696 3.305302 4.463936 3.104634 2.581871 1.811985 0.000000 5.003115 6.545258 3.413349 3.587494 5.170731 2.530419 2.193006 1.021217 3.335521 3.910354 4.009957 4.837016 2.056558 5.926048 6.413268 4.466090 4.461848 5.867126 4.737027 0.000000 5.131592 6.399258 4.921373 1.858198 3.815550 3.288565 3.651428 1.028873 2.671349 2.563686 4.582270 5.394333 2.027715 5.716034 5.846089 4.647939 5.297001 6.404800 5.570095 1.816324 0.000000 2.477323 3.321666 6.694763 5.246112 4.010793 5.046957 6.131403 5.650528 4.037310 4.291321 4.769827 3.952482 4.767270 2.165311 1.100133 4.634458 5.800504 4.384829 4.402486 6.317449 5.813637 0.000000 2.965371 2.925048 6.801708 4.247337 2.476240 4.783912 6.086166 5.218830 3.111863 3.105405 4.510843 4.233054 4.237998 2.127861 1.106669 3.996916 5.565756 4.644709 4.987289 6.071232 5.234726 1.794842 0.000000 3.280642 2.705005 7.608031 6.024362 4.197575 5.875666 7.134924 6.743114 4.645091 4.863830 5.241935 4.534369 5.663665 2.144714 1.101379 4.794050 6.182914 4.593204 5.269850 7.498237 6.887594 1.810318 1.784903 0.000000 C5H9N5O5 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 0 210.08399999999995 AuxInfo=1/0/N:15,11,12,14,13,8,9,7,6,10,2,3,4,5,1/E:(13,14)/CRV:4.3,5.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:24OO1O1O1O1NN2NN2NCCC3C3CHHHHHHHHH/rB:;;;;;s3s6;;;s4s5s9;s6;s1s11;s6s8s9;s1s2;s14;s11;s11;s12;s12;s8;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6140664 0.5653048 0.3208871 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= 5886 NPrTT= 30723 LenC2= 5402 LenP2D= 18266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.98D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -844.136308625050 -844.152738855754 -0.016430230704 -843.993963768933 0.158775086821 -841.052650458018 2.941313310914 -841.052680075481 -0.000029617463 -840.608126532290 0.444553543191 -837.909817973027 2.698308559264 -824.591581501183 13.318236471844 -843.509141913541 -18.917560412358 -840.815239664795 2.693902248746 -844.473562816881 -3.658323152086 -844.358830620062 0.114732196819 -844.588219763104 -0.229389143042 -844.658469489715 -0.070249726612 -844.661226276043 -0.002756786327 -844.662112466234 -0.000886190192 -844.662246049346 -0.000133583112 -844.662297830713 -0.000051781367 -844.662310028689 -0.000012197976 -844.662312071561 -0.000002042872 -844.662312323127 -0.000000251566 -844.662312351290 -0.000000028164 -844.662312354883 -0.000000003593 -844.662312355326 -0.000000000443 -844.662312355396 -0.000000000070 -844.662312355410 -0.000000000015 -844.662312355393 0.000000000018 -844.662312355 27 8.412586666247e+02 -4.100195541902e+03 1.354110948437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 6.41D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 4.87D+02 5.52D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 2.20D+00 1.83D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 1.87D-03 4.76D-03. 61 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 4.29D-07 4.98D-05. 11 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 5.91D-11 8.85D-07. 3 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 1.59D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.959 18.559 120.805 -10.859 11.394 71.192 410.159 47.197 239.990 -61.342 40.431 142.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.800S Sat Sep 2 10:44:38 2017 -18.84048 -18.81437 -18.81436 -18.81398 -18.76737 -14.24333 -14.16644 -14.12512 -14.07185 -14.06869 -10.08206 -10.03679 -9.97960 -9.97515 -9.90445 -1.13295 -1.10410 -1.01533 -0.98220 -0.96492 -0.93819 -0.89588 -0.87180 -0.74913 -0.71834 -0.69123 -0.63729 -0.61771 -0.56908 -0.55114 -0.52028 -0.50931 -0.50214 -0.49593 -0.48227 -0.46765 -0.45843 -0.44308 -0.43355 -0.42276 -0.40345 -0.39899 -0.39256 -0.38606 -0.36997 -0.35549 -0.33267 -0.31499 -0.31245 -0.29233 -0.28315 -0.27662 -0.27156 -0.26163 -0.24755 -0.24163 -0.23515 -0.16449 -0.12894 -0.05185 -0.03906 -0.00037 0.03497 0.04299 0.06189 0.07629 0.08599 0.09345 0.10508 0.11139 0.11442 0.13415 0.14034 0.14898 0.15966 0.16733 0.17516 0.18262 0.18806 0.20252 0.20813 0.21542 0.22667 0.24166 0.25642 0.26084 0.27020 0.29093 0.29862 0.30814 0.32618 0.34611 0.35461 0.36006 0.38024 0.38650 0.40052 0.41289 0.42727 0.44334 0.45268 0.45408 0.46883 0.49511 0.49771 0.51295 0.53031 0.54611 0.56635 0.57140 0.59221 0.60840 0.61932 0.63171 0.65836 0.66843 0.67711 0.70626 0.71638 0.72752 0.73436 0.76765 0.79792 0.80375 0.84852 0.85457 0.87457 0.88915 0.90985 0.91781 0.94763 0.95930 1.00345 1.01943 1.02834 1.06506 1.06935 1.09576 1.11044 1.11461 1.18391 1.21082 1.23946 1.26256 1.29412 1.33745 1.40024 1.46625 1.60301 1.63304 1.64812 1.71176 1.73875 22.29748 22.36738 22.45811 22.57885 22.61912 31.17972 31.27278 31.39642 31.44390 31.48634 41.44087 41.45575 41.49556 41.51663 41.54125 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 O O O O O N N N N N C C C C C H H H H H H H H H -0.251626 -0.247256 -0.212109 -0.256451 -0.172536 -0.145799 0.053832 -0.618415 -0.085784 0.048783 -0.411516 -0.297707 0.430900 0.335019 -0.769729 0.309186 0.255053 0.250811 0.247263 0.369042 0.393351 0.242767 0.287997 0.244922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O N N N N N C C C C C -0.251626 -0.247256 -0.212109 -0.256451 -0.172536 -0.145799 0.053832 0.143978 -0.085784 0.048783 0.152723 0.200367 0.430900 0.335019 0.005958 0.00000 -1.33793331e+00 -4.96157117e-02 6.50188382e-01 1.64958580e+02 1.85593095e+01 1.20804729e+02 -1.08588081e+01 1.13942975e+01 7.11920208e+01 -7.2501 -0.0012 -0.0011 -0.0008 5.5483 8.6372 39.3005 50.3658 56.1762 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 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 39.2506 50.3369 56.1640 77.4754 88.0929 106.6745 116.3466 135.7127 170.7192 191.7433 257.8673 290.7598 312.4190 330.7372 346.3053 391.2680 402.0228 426.8764 504.1794 554.2946 572.9568 615.5599 639.0836 665.8406 673.6755 702.6353 737.4118 749.5396 772.9194 782.4078 805.1418 858.6279 933.0334 965.1960 998.4677 1027.4466 1050.7352 1074.4850 1088.6038 1119.5282 1182.2241 1187.0890 1254.5005 1300.4125 1347.0760 1362.2593 1365.0223 1386.8174 1389.4521 1427.7913 1443.3032 1454.3851 1463.1571 1472.9773 1483.8088 1590.5639 1657.4199 2996.1662 3030.4126 3039.5109 3093.9099 3120.8970 3133.9393 3138.5268 3382.1833 3593.8975 4.9395 7.6855 10.5335 9.0370 6.8953 4.9239 5.9262 1.0543 8.2505 7.3775 9.1090 4.1359 3.8379 5.5690 6.7513 3.0931 4.4391 2.9056 3.7583 3.8297 3.4139 3.7857 10.1032 2.9065 3.1327 2.0751 5.3911 4.1123 4.5679 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