Gaussian 09 GINC-KIMIK2035 CBGUSER 000231387 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12525.inp" -scrdir="/scratch/" chk=000231387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231387 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 12 8 4 5 8 8 27 28 6 13 14 7 15 16 9 11 10 12 17 18 19 20 21 22 23 24 25 26 1.2268 1.4908 1.4812 1.4066 1.4187 1.008 1.0146 1.518 1.1128 1.12 1.5197 1.1189 1.1126 1.4931 1.335 1.4922 1.3346 1.0966 1.1041 1.0994 1.1025 1.0978 1.0981 1.0773 1.079 1.0789 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 8 8 27 2 2 2 6 6 13 2 2 2 7 7 15 4 4 9 5 5 10 1 1 2 6 6 6 17 17 18 7 7 7 20 20 21 6 6 23 7 7 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 8 8 27 28 28 6 13 14 13 14 14 7 15 16 15 16 16 9 11 11 10 12 12 2 3 3 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 25 26 26 116.1668 117.1711 124.2119 120.2001 114.8311 113.8131 109.0164 110.0847 109.6432 111.7154 110.0704 106.2738 112.6675 107.3509 110.1651 110.701 110.2664 105.4033 115.2872 121.3607 123.3463 115.8934 120.9287 123.1767 121.5095 119.7597 118.7283 112.4831 111.91 110.8683 107.3683 107.3682 106.5343 111.4002 111.6898 112.6104 106.9457 106.7467 107.1143 124.0113 123.2331 112.7546 124.0634 123.369 112.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 27 27 28 28 2 2 13 13 14 14 2 2 15 15 16 16 4 4 4 11 11 11 4 4 9 9 5 5 5 12 12 12 5 5 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 1 3 1 3 1 2 1 2 9 11 9 11 9 11 10 12 10 12 10 12 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21 22 25 26 25 26 91.9738 -30.8948 -147.4668 -105.0135 132.1178 15.5458 73.1592 -48.9701 -163.2493 -88.5218 149.3489 35.0696 9.9489 -170.6287 171.4621 -9.1155 157.0466 -22.3861 15.4127 -164.0201 81.9633 -98.8852 -156.1502 23.0013 -38.3334 140.8181 75.8358 -104.5387 -163.9446 15.6809 -47.6994 131.9261 -147.7834 -26.8075 91.9831 33.0839 154.0598 -87.1496 0.177 -179.4562 179.2586 -0.3746 -55.8058 63.7174 -175.7041 124.578 -115.8988 4.6797 0.3922 -179.5389 179.9897 0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5200 LenP2D= 17889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00384 0.00494 0.00532 0.00705 0.00808 0.00875 0.00964 0.01304 0.01376 0.01456 0.01769 0.02915 0.02941 0.02968 0.03034 0.04888 0.05247 0.05481 0.06367 0.06440 0.07074 0.07187 0.07380 0.07414 0.10213 0.10360 0.13126 0.13457 0.14313 0.15604 0.15984 0.15999 0.16000 0.16001 0.16003 0.16010 0.16013 0.16068 0.16091 0.16306 0.22336 0.23146 0.24748 0.24991 0.25034 0.25076 0.25155 0.25696 0.26632 0.30600 0.31062 0.31593 0.31696 0.31899 0.32350 0.32826 0.33189 0.33222 0.33431 0.33701 0.33811 0.33881 0.33955 0.34140 0.34810 0.36038 0.36136 0.36260 0.37067 0.37741 0.44339 0.45664 0.47948 0.48854 0.58409 0.59428 0.83674 RFO step: Lambda=-2.43884773D-07. 1 2 3 0.00235049 0.00000274 0.00000000 0.00000174 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.40706 2.80409 2.79519 2.64498 2.64358 1.92009 1.92191 2.88733 2.09099 2.08855 2.89453 2.09156 2.09243 2.86494 2.57007 2.86626 2.56796 2.08480 2.09249 2.09073 2.09089 2.09692 2.08386 2.07374 2.07175 2.07313 2.07160 2.03119 2.06191 2.18838 2.16998 2.01271 2.07716 1.97450 1.89939 1.85223 1.91981 1.91604 1.89958 1.98448 1.88359 1.90378 1.90072 1.93153 1.85464 2.02592 2.10742 2.14970 2.03714 2.10148 2.14456 2.13788 2.10222 2.04305 1.95048 1.93521 1.93007 1.89197 1.90388 1.84897 1.93384 1.94179 1.94807 1.86796 1.89067 1.87844 2.12054 2.12432 2.03813 2.11995 2.12525 2.03797 1.19722 -0.94226 -2.98396 -1.88505 2.25865 0.21696 1.35447 -0.75598 -2.76386 -1.85129 2.32144 0.31356 0.10108 -3.04889 -2.97532 0.15790 -2.88688 0.26291 0.02111 -3.11229 1.02295 -2.13644 -3.13215 -0.00836 -1.04234 2.08146 1.03781 -2.09896 3.13864 0.00187 -1.11194 2.03447 3.08323 -1.08699 0.95865 -0.04008 2.07288 -2.16467 0.02208 -3.09735 -3.13861 0.02514 -0.97000 1.10587 -3.07872 2.16663 -2.04068 0.05792 0.00998 -3.12638 -3.12649 0.02034 0.00004 -0.00001 -0.00005 -0.00011 -0.00013 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00005 -0.00009 0.00006 -0.00004 -0.00001 0.00011 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00013 0.00005 0.00006 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00019 0.00014 0.00001 -0.00004 0.00002 -0.00001 0.00009 0.00002 -0.00010 0.00010 -0.00008 0.00007 0.00002 -0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00005 0.00004 0.00000 0.00004 -0.00003 -0.00013 0.00008 0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00007 0.00001 -0.00008 0.00006 0.00002 -0.00008 0.00041 0.00031 0.00041 -0.00017 -0.00028 -0.00017 -0.00021 -0.00025 -0.00017 0.00042 0.00038 0.00046 -0.00025 -0.00014 -0.00089 -0.00078 -0.00116 -0.00127 0.00056 0.00045 0.00022 0.00011 0.00029 0.00018 0.00024 0.00013 0.00033 0.00022 0.00031 0.00020 0.00022 0.00011 0.00152 0.00151 0.00164 0.00163 0.00163 0.00175 -0.00002 0.00007 -0.00014 -0.00005 0.00001 0.00000 0.00002 0.00013 0.00012 0.00014 0.00015 0.00009 0.00003 -0.00003 0.00018 -0.00007 -0.00010 -0.00027 -0.00035 -0.00007 -0.00007 -0.00014 0.00006 0.00006 0.00003 0.00007 0.00001 -0.00004 -0.00004 -0.00006 -0.00006 0.00005 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00009 0.00022 -0.00021 0.00045 -0.00030 -0.00006 0.00058 0.00020 -0.00010 0.00000 -0.00032 -0.00040 0.00009 0.00041 -0.00018 0.00015 -0.00038 -0.00008 -0.00006 0.00010 -0.00005 -0.00018 -0.00003 0.00020 0.00013 -0.00012 -0.00001 0.00003 -0.00003 0.00001 -0.00009 -0.00008 0.00016 -0.00014 0.00013 0.00010 -0.00004 -0.00014 0.00009 0.00008 0.00000 -0.00007 0.00006 0.00002 -0.00008 0.00088 0.00034 0.00076 -0.00098 -0.00153 -0.00111 0.00007 -0.00046 -0.00050 0.00211 0.00158 0.00154 0.00028 0.00028 -0.00178 -0.00179 -0.00111 -0.00111 -0.00071 -0.00071 -0.00165 -0.00217 -0.00098 -0.00151 -0.00167 -0.00220 -0.00230 -0.00206 -0.00162 -0.00138 -0.00184 -0.00160 -0.00092 -0.00103 -0.00085 -0.00038 -0.00049 -0.00031 0.00116 0.00045 0.00059 -0.00012 -0.00020 -0.00025 0.00002 -0.00044 -0.00050 -0.00023 -0.00009 0.00000 0.00017 0.00025 0.00017 -0.00009 -0.00008 -0.00026 -0.00022 -0.00002 -0.00002 -0.00019 0.00007 0.00008 0.00005 0.00008 0.00001 -0.00002 -0.00006 -0.00009 -0.00008 0.00006 0.00000 -0.00002 0.00002 -0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00013 0.00023 -0.00022 0.00064 -0.00016 -0.00005 0.00053 0.00023 -0.00010 0.00010 -0.00030 -0.00050 0.00019 0.00033 -0.00012 0.00016 -0.00044 -0.00013 -0.00007 0.00011 -0.00005 -0.00020 -0.00003 0.00023 0.00009 -0.00013 0.00004 0.00007 -0.00003 0.00005 -0.00011 -0.00021 0.00024 -0.00011 0.00014 0.00011 -0.00008 -0.00018 0.00009 0.00015 0.00001 -0.00015 0.00012 0.00004 -0.00016 0.00129 0.00064 0.00117 -0.00116 -0.00181 -0.00128 -0.00014 -0.00071 -0.00067 0.00253 0.00196 0.00200 0.00003 0.00014 -0.00268 -0.00257 -0.00227 -0.00238 -0.00015 -0.00025 -0.00142 -0.00206 -0.00069 -0.00133 -0.00143 -0.00207 -0.00197 -0.00185 -0.00130 -0.00118 -0.00162 -0.00149 0.00060 0.00048 0.00078 0.00125 0.00113 0.00144 0.00114 0.00052 0.00046 -0.00017 -0.00018 -0.00025 0.00004 -0.00031 -0.00038 -0.00009 0.00006 0.00009 0.00019 0.00022 2.40723 2.80400 2.79512 2.64471 2.64336 1.92007 1.92189 2.88714 2.09106 2.08863 2.89458 2.09164 2.09243 2.86492 2.57001 2.86617 2.56788 2.08487 2.09249 2.09071 2.09091 2.09686 2.08390 2.07373 2.07174 2.07313 2.07162 2.03132 2.06214 2.18816 2.17062 2.01255 2.07711 1.97503 1.89962 1.85213 1.91990 1.91574 1.89908 1.98467 1.88393 1.90367 1.90089 1.93109 1.85451 2.02585 2.10753 2.14965 2.03695 2.10144 2.14478 2.13798 2.10209 2.04309 1.95056 1.93518 1.93011 1.89186 1.90367 1.84920 1.93374 1.94193 1.94818 1.86789 1.89050 1.87853 2.12069 2.12433 2.03798 2.12006 2.12530 2.03781 1.19852 -0.94161 -2.98279 -1.88621 2.25685 0.21567 1.35433 -0.75669 -2.76454 -1.84876 2.32340 0.31556 0.10111 -3.04875 -2.97800 0.15533 -2.88915 0.26053 0.02096 -3.11254 1.02152 -2.13851 -3.13284 -0.00968 -1.04377 2.07939 1.03584 -2.10080 3.13734 0.00069 -1.11356 2.03298 3.08383 -1.08650 0.95944 -0.03883 2.07402 -2.16323 0.02322 -3.09684 -3.13816 0.02497 -0.97019 1.10562 -3.07868 2.16633 -2.04106 0.05783 0.01003 -3.12629 -3.12630 0.02057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000030 0.006721 0.002350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.005930e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 12 8 4 5 8 8 27 28 6 13 14 7 15 16 9 11 10 12 17 18 19 20 21 22 23 24 25 26 1.2738 1.4839 1.4792 1.3997 1.3989 1.0161 1.017 1.5279 1.1065 1.1052 1.5317 1.1068 1.1073 1.5161 1.36 1.5168 1.3589 1.1032 1.1073 1.1064 1.1064 1.1096 1.1027 1.0974 1.0963 1.0971 1.0962 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 8 8 27 2 2 2 6 6 13 2 2 2 7 7 15 4 4 9 5 5 10 1 1 2 6 6 6 17 17 18 7 7 7 20 20 21 6 6 23 7 7 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 8 8 27 28 28 6 13 14 13 14 14 7 15 16 15 16 16 9 11 11 10 12 12 2 3 3 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 25 26 26 116.3788 118.1386 125.3848 124.3307 115.3199 119.0122 113.1305 108.8273 106.1252 109.9967 109.7808 108.8378 113.7021 107.9219 109.0788 108.9034 110.6686 106.2633 116.0767 120.7462 123.1687 116.7197 120.4057 122.874 122.4917 120.4481 117.0584 111.7544 110.8791 110.5848 108.4022 109.0843 105.9379 110.801 111.2564 111.6159 107.0265 108.3275 107.6264 121.4978 121.7147 116.776 121.4639 121.7681 116.7673 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 27 27 28 28 2 2 13 13 14 14 2 2 15 15 16 16 4 4 4 11 11 11 4 4 9 9 5 5 5 12 12 12 5 5 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 1 3 1 3 1 2 1 2 9 11 9 11 9 11 10 12 10 12 10 12 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21 22 25 26 25 68.5959 -53.9875 -170.9681 -108.0053 129.4113 12.4306 77.6056 -43.3147 -158.3577 -106.0708 133.0088 17.9658 5.7915 -174.6884 -170.4733 9.0468 -165.406 15.0635 1.2095 -178.321 58.6105 -122.4092 -179.459 -0.4788 -59.7215 119.2587 59.4622 -120.2614 179.831 0.1073 -63.7096 116.5668 176.6563 -62.2797 54.9268 -2.2966 118.7673 -124.0262 1.2649 -177.4652 -179.8294 1.4406 -55.5772 63.3616 -176.3975 124.139 -116.9223 3.3186 0.5715 -179.1283 -179.1345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299408 0.000000 2.290327 2.431013 0.000000 2.750502 1.490775 3.772508 0.000000 3.664107 1.481171 2.927986 2.522648 0.000000 3.544861 2.449767 4.643368 1.517970 3.304583 0.000000 4.393709 2.497636 3.630522 3.176627 1.519673 4.296738 0.000000 1.226770 1.406619 1.418740 2.473081 2.552509 3.385402 3.376659 0.000000 3.366481 3.202242 4.840512 2.543553 4.338708 1.493053 5.471211 3.598767 0.000000 4.471963 3.208009 3.332920 4.104270 2.552749 5.398383 1.492176 3.507428 6.374020 0.000000 4.820659 3.326282 5.619022 2.489123 3.682175 1.335002 4.601234 4.487730 2.490540 5.919902 0.000000 5.396977 3.416571 4.928713 3.602615 2.485049 4.595371 1.334619 4.496683 5.958565 2.487442 4.599161 0.000000 3.667501 2.144771 4.435965 1.112776 2.618433 2.189172 2.792404 3.277026 3.469289 3.872178 2.662040 2.833654 0.000000 2.323704 2.144584 3.923959 1.119961 3.405399 2.173794 3.869714 2.536396 2.674534 4.505338 3.318136 4.337326 1.786354 0.000000 4.383803 2.105795 3.892006 2.677101 1.118929 2.999257 2.182559 3.379520 4.186840 3.490938 2.980249 2.620089 2.657785 3.746122 0.000000 3.952781 2.137262 2.588182 3.452280 1.112587 4.081295 2.172228 2.739959 4.897822 2.746285 4.468008 3.272633 3.704401 4.257204 1.775154 0.000000 4.156704 3.875595 5.356165 3.438219 4.823456 2.164239 6.105444 4.279526 1.096589 7.067977 2.716512 6.596705 4.318515 3.731189 4.515688 5.231299 0.000000 2.463941 2.916497 4.063780 2.635069 4.230700 2.162999 5.375735 2.880137 1.104118 6.048587 3.363246 6.078175 3.715280 2.543707 4.344916 4.649298 1.773258 0.000000 3.873739 4.020381 5.662913 3.074591 5.222718 2.146443 6.201685 4.345128 1.099364 7.081443 3.006932 6.577354 3.868622 2.896706 5.083796 5.876151 1.769420 1.765946 0.000000 3.647317 2.934479 2.690870 3.841466 2.808752 5.224395 2.154647 2.843846 6.003501 1.102459 5.974342 3.239185 3.815679 3.999208 3.874788 3.016379 6.770653 5.530783 6.649674 0.000000 4.940190 3.714482 3.308428 4.847818 2.869862 6.010396 2.154690 3.873450 6.911681 1.097832 6.495652 3.192423 4.739018 5.320911 3.785039 2.623546 7.491618 6.526323 7.718945 1.768100 0.000000 5.305282 4.143667 4.331387 4.817288 3.508070 6.176470 2.166186 4.458955 7.222277 1.098106 6.637231 2.648136 4.393117 5.129704 4.331495 3.791961 7.975819 6.940317 7.844207 1.766044 1.766521 0.000000 5.348645 3.528923 5.895790 2.757233 3.510630 2.133492 4.168107 4.853323 3.491263 5.593103 1.077314 3.901343 2.502350 3.697605 2.676542 4.378532 3.776304 4.268327 3.980761 5.823308 6.192170 6.202544 0.000000 5.599925 4.262420 6.428770 3.494698 4.598104 2.127306 5.604115 5.333971 2.768635 6.936853 1.079020 5.579450 3.730628 4.231112 3.805242 5.264343 2.606651 3.773515 3.174781 7.000427 7.451110 7.678687 1.795583 0.000000 5.755194 3.632875 5.503195 3.540215 2.750679 4.225920 2.134971 4.904277 5.681520 3.490496 3.945621 1.078857 2.688443 4.405113 2.434706 3.622503 6.235417 5.992352 6.270227 4.168465 4.132518 3.726385 3.094906 4.848686 0.000000 6.157069 4.357352 5.675918 4.470566 3.493782 5.545616 2.129083 5.315873 6.909206 2.767017 5.542702 1.079938 3.605597 5.062669 3.694942 4.198292 7.601074 7.014322 7.451835 3.573700 3.491838 2.473251 4.787734 6.520933 1.795680 0.000000 3.166468 2.657633 1.007991 4.132231 2.659410 4.881611 3.451820 2.113667 5.212386 3.231491 5.671098 4.763643 4.702681 4.519373 3.555297 1.968426 5.591096 4.556603 6.141926 2.902958 2.940527 4.288510 5.856219 6.440370 5.315138 5.545355 0.000000 2.472284 3.302764 1.014616 4.532082 3.928028 5.314019 4.625510 2.061861 5.259273 4.193776 6.374098 5.924606 5.286978 4.516552 4.853391 3.527941 5.728132 4.341055 6.024077 3.443854 4.096469 5.126425 6.752949 7.121849 6.509571 6.638743 1.694506 0.000000 1.1234494 0.7404931 0.4968860 -9.92432 -9.91719 -9.90484 -9.88918 -9.88722 -9.87593 -9.87172 -0.97058 -0.85567 -0.81758 -0.74278 -0.72308 -0.64233 -0.63021 -0.61896 -0.61019 -0.52487 -0.50227 -0.49253 -0.46788 -0.45294 -0.42805 -0.42334 -0.40245 -0.39980 -0.39023 -0.37098 -0.36360 -0.35502 -0.34362 -0.33612 -0.32889 -0.31750 -0.31343 -0.30906 -0.29789 -0.23314 -0.22566 -0.21862 -0.20677 -0.19580 -0.02819 -0.01557 0.01626 0.04781 0.08574 0.09197 0.10212 0.11062 0.11938 0.12582 0.12809 0.13571 0.13668 0.14160 0.14940 0.15519 0.16888 0.17214 0.18267 0.18556 0.19330 0.20357 0.21010 0.22314 0.23082 0.23600 0.24254 0.25483 0.25565 0.27543 0.28149 0.29299 0.30827 0.32233 0.32747 0.34086 0.35486 0.35940 0.37011 0.37545 0.38485 0.39203 0.39780 0.40813 0.44050 0.45081 0.46706 0.47953 0.48866 0.50124 0.51329 0.53961 0.55023 0.55980 0.57940 0.59152 0.60859 0.62448 0.64937 0.66941 0.71129 0.73279 0.76683 0.78369 0.80941 0.84511 0.88088 0.89524 0.90463 0.91668 0.94119 0.95663 0.96209 0.98401 1.00839 1.03611 1.06543 1.08888 1.10897 1.12328 1.13629 1.16343 1.19078 1.19356 1.19964 1.22206 1.22316 1.26421 1.28811 1.29575 1.40803 1.42697 1.50242 1.72001 22.36390 22.40517 22.42561 22.59051 22.63609 22.65557 22.66284 22.71405 22.72654 31.46811 31.50138 41.57831 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 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 -18.71995 -14.02405 -14.00978 -10.01738 -9.94429 -9.92432 -9.91719 -9.90484 -9.88918 -9.88722 -9.87593 -9.87172 -0.97058 -0.85567 -0.81758 -0.74278 -0.72308 -0.64233 -0.63021 -0.61896 -0.61019 -0.52487 -0.50227 -0.49253 -0.46788 -0.45294 -0.42805 -0.42334 -0.40245 -0.39980 -0.39023 -0.37098 -0.36360 -0.35502 -0.34362 -0.33612 -0.32889 -0.31750 -0.31343 -0.30906 -0.29789 -0.23314 -0.22566 -0.21862 -0.20677 -0.19580 -0.02819 -0.01557 0.01626 0.04781 0.08574 0.09197 0.10212 0.11062 0.11938 0.12582 0.12809 0.13571 0.13668 0.14160 0.14940 0.15519 0.16888 0.17214 0.18267 0.18556 0.19330 0.20357 0.21010 0.22314 0.23082 0.23600 0.24254 0.25483 0.25565 0.27543 0.28149 0.29299 0.30827 0.32233 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85930 0.96420 0.84308 1.10172 1.23969 1.08247 0.32812 0.38778 0.33966 1.15923 0.83110 0.82274 0.67512 1.03938 0.93347 1.09540 0.24831 0.03052 0.28010 1.15918 0.83120 0.82825 0.75196 1.10224 0.97160 1.05544 0.38444 0.20270 0.33059 1.17430 0.81413 0.72657 0.75607 0.85523 0.91436 0.87426 0.08208 0.22861 0.14604 1.17431 0.81412 0.72843 0.72553 0.85218 0.90966 0.87956 0.09735 0.26500 0.13652 1.17448 0.81406 0.76582 0.29895 0.85613 0.91367 0.78700 -0.16753 -0.12600 0.08488 1.17446 0.81409 0.76506 0.28965 0.83740 0.92548 0.80260 -0.11660 -0.11941 0.02139 1.17446 0.81444 0.79320 0.14566 0.82578 0.86508 0.82025 0.08152 0.14296 0.11766 1.17416 0.81429 0.72346 0.73340 0.90375 0.92098 0.92626 0.18737 0.21454 0.23210 1.17417 0.81429 0.72417 0.73111 0.90561 0.92077 0.92292 0.18532 0.21012 0.22867 1.17436 0.81420 0.74676 0.61077 0.90806 0.92038 0.82729 0.31646 0.15357 0.28670 1.17438 0.81418 0.74980 0.61315 0.88915 0.93078 0.82955 0.31590 0.14641 0.29723 0.51054 0.24887 0.50062 0.24058 0.50751 0.24180 0.51481 0.29095 0.51290 0.26801 0.50606 0.21708 0.50947 0.25616 0.50658 0.22879 0.51182 0.27122 0.51257 0.25599 0.52283 0.25814 0.52104 0.25132 0.52158 0.25154 0.52043 0.24752 0.50461 0.20567 0.49381 0.18035 -2.1627 -0.9727 -2.4918 3.4398 -71.9591 -73.8602 -72.7366 -4.5707 0.2492 -7.7552 0.8928 -1.0083 0.1154 -4.5707 0.2492 -7.7552 9.4620 7.2615 2.4687 -14.6405 2.6839 1.3256 -3.8929 5.4253 -19.9508 8.6511 -1797.6130 -1009.9649 -242.3814 17.7071 1.6122 -23.2450 -62.6440 43.1378 -12.7939 -513.9957 -330.7830 -224.2792 -15.7368 -3.3470 -6.8791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344548 0.000000 2.320652 2.386930 0.000000 2.796088 1.483860 3.741005 0.000000 3.716197 1.479153 2.899283 2.517956 0.000000 3.704927 2.513481 4.683606 1.527909 3.144162 0.000000 4.674360 2.521020 3.755569 3.243341 1.531717 4.117115 0.000000 1.273759 1.399661 1.398924 2.473833 2.558248 3.478516 3.549147 0.000000 3.566855 3.081189 4.666642 2.582522 3.815070 1.516063 5.107862 3.565391 0.000000 4.716044 3.113136 3.565491 3.987670 2.595361 5.184308 1.516759 3.655885 6.098752 0.000000 5.023851 3.579417 5.873805 2.511744 3.831618 1.360022 4.507026 4.725733 2.530660 5.744177 0.000000 5.829857 3.567474 5.084883 3.887884 2.509925 4.474748 1.358908 4.770794 5.645910 2.526802 4.450154 0.000000 3.663389 2.118002 4.378256 1.106505 2.731588 2.171438 2.911794 3.242943 3.519392 3.653538 2.604806 3.298165 0.000000 2.273519 2.081901 3.850447 1.105215 3.413946 2.167711 4.100881 2.469444 2.846804 4.549178 3.222066 4.850394 1.798776 0.000000 4.328809 2.102491 3.803716 2.642834 1.106805 2.708443 2.160937 3.311902 3.404070 3.519332 3.137202 2.581087 2.855319 3.683155 0.000000 3.915352 2.117694 2.496678 3.420545 1.107266 3.947881 2.183908 2.675121 4.279863 2.906703 4.728539 3.216627 3.787555 4.189400 1.771292 0.000000 4.636861 4.104211 5.682009 3.533163 4.642003 2.180681 5.915594 4.645561 1.103231 7.029158 2.671803 6.285675 4.342672 3.836524 4.028952 5.077002 0.000000 3.350880 2.808147 3.981186 2.881201 3.368690 2.172818 4.823724 3.128799 1.107296 5.775222 3.247746 5.501708 3.875200 3.254858 3.036057 3.568680 1.792904 0.000000 3.122323 3.386535 4.697968 2.821684 4.436857 2.168401 5.692353 3.514674 1.106367 6.479777 3.272035 6.362505 3.828498 2.638444 4.244875 4.875847 1.799812 1.767188 0.000000 3.964444 2.793322 3.176631 3.571164 2.844885 4.957808 2.171805 3.091084 5.830956 1.106449 5.668727 3.271932 3.307431 3.888174 3.843906 3.249288 6.840158 5.590438 6.032112 0.000000 4.930837 3.539258 3.288091 4.685450 2.910830 5.816186 2.179958 3.799380 6.527267 1.109640 6.484413 3.240164 4.546320 5.217372 3.892334 2.786634 7.461803 6.028380 6.904661 1.781724 0.000000 5.684941 4.097149 4.631142 4.763784 3.541671 5.958453 2.179192 4.696511 7.008270 1.102733 6.349829 2.663862 4.217077 5.313195 4.333093 3.914387 7.906526 6.764988 7.403362 1.790971 1.785602 0.000000 5.492509 3.846042 6.226146 2.740715 3.949777 2.147887 4.239736 5.108746 3.534680 5.450868 1.097378 3.945198 2.362521 3.496688 3.336587 4.964590 3.767098 4.179285 4.197262 5.429337 6.311609 5.885844 0.000000 5.830510 4.508757 6.700748 3.525010 4.677149 2.149236 5.436396 5.586840 2.786315 6.745475 1.096322 5.284666 3.700273 4.154807 3.839029 5.467272 2.466425 3.545550 3.579646 6.722153 7.435759 7.356510 1.868193 0.000000 6.151874 3.819165 5.576253 3.934170 2.734068 4.133295 2.146262 5.139666 5.292961 3.531458 3.862397 1.097056 3.414975 4.992140 2.332488 3.468665 5.765903 5.211205 6.136991 4.195035 4.179510 3.758598 3.378295 4.546363 0.000000 6.661384 4.497360 5.875472 4.756020 3.525211 5.434021 2.148716 5.627868 6.677406 2.780533 5.312751 1.096245 4.013552 5.638538 3.677027 4.162760 7.317261 6.576487 7.355125 3.586884 3.515726 2.456873 4.653108 6.145640 1.867765 0.000000 3.247172 2.653854 1.016068 4.114957 2.636507 5.060874 3.257935 2.143044 5.205702 2.978180 6.116693 4.580575 4.574974 4.431194 3.614839 2.027013 6.177428 4.474729 5.409899 2.867466 2.477934 4.025281 6.362443 6.956689 5.151042 5.306509 0.000000 2.485894 3.285336 1.017031 4.521061 3.912225 5.444011 4.740367 2.051409 5.248112 4.393364 6.700630 6.081500 5.214965 4.435960 4.785752 3.454671 6.251554 4.550312 5.109992 3.904853 4.019646 5.409357 7.107356 7.497703 6.592703 6.837134 1.751888 0.000000 0.9894218 0.7931712 0.4945870 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5206 LenP2D= 17876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.17D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.197593910682 -536.180836437528 0.016757473154 -536.418552503856 -0.237716066328 -536.383798172658 0.034754331198 -536.504872110279 -0.121073937622 -536.537083509096 -0.032211398817 -536.537451062216 -0.000367553120 -536.537812888364 -0.000361826148 -536.537824860221 -0.000011971857 -536.537826121739 -0.000001261518 -536.537955140670 -0.000129018931 -536.537955323629 -0.000000182960 -536.537955279968 0.000000043661 -536.537955397591 -0.000000117623 -536.537955402249 -0.000000004658 -536.537955402649 -0.000000000399 -536.537955402689 -0.000000000040 -536.537955402698 -0.000000000009 -536.537955403 18 5.343206871159e+02 -2.713016474129e+03 9.105088337686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50853836e-01 -3.82680227e-01 -9.80364305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038910113 0.030524074 0.039439853 -0.011711936 0.006921774 0.006272222 0.008000673 -0.008913085 -0.002584331 0.000832477 -0.000211964 0.007994274 0.008420445 -0.005685651 -0.009855808 -0.006534160 0.010627266 0.013271791 0.003119710 0.013184013 -0.011559685 -0.032155783 -0.018853949 -0.032834622 0.007311049 0.013727677 -0.004695580 -0.007118458 0.007211383 0.010480560 0.002541675 -0.018954950 -0.009204543 -0.002022772 -0.020730580 0.007250523 -0.000438741 0.003420028 -0.005573953 -0.004051454 -0.001607363 -0.010103612 -0.003328001 0.005482790 0.004183773 0.001882961 -0.001190743 0.003016715 0.003736462 -0.002524240 -0.004025256 -0.001189757 -0.000856237 0.000961437 0.003083638 -0.000005871 0.004750343 0.001188599 0.002544045 -0.001299671 -0.001898473 0.003066988 -0.005669655 -0.002304501 -0.003637041 0.001992940 -0.012343784 -0.007537081 0.005572036 0.011967965 0.000629698 -0.007376850 0.011000004 -0.006009154 -0.007274277 -0.010564111 0.000637798 0.007979447 -0.008798649 -0.006233495 -0.007034043 0.002464808 0.004973873 0.005925971 0.039439853 0.011239810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.553952100751 -536.554015444268 -0.000063343517 -536.554015087349 0.000000356919 -536.554155952240 -0.000140864891 -536.554155752847 0.000000199393 -536.554156141288 -0.000000388441 -536.554156223583 -0.000000082296 -536.554156225770 -0.000000002187 -536.554156226436 -0.000000000665 -536.554156226482 -0.000000000047 -536.554156226484 -0.000000000002 -536.554156226 11 5.338227854214e+02 -2.701563811229e+03 9.050412684895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.715228 -14.023392 -14.012622 -10.017254 -9.943293 -9.924309 -9.924130 -9.911697 -9.900632 -9.897515 -9.885709 -9.881368 -0.945651 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1.511176 1.654609 1.349006 1.616702 1.524770 1.966998 1.614244 2.043712 1.599368 1.963463 1.885695 1.640712 1.730077 2.012910 2.436953 1.772322 2.287660 1.953255 2.583582 2.142429 2.653514 2.145430 1.966842 2.440356 3.288220 2.059602 2.784798 2.348202 1.796680 1.955889 2.007704 2.442032 2.626733 2.755037 2.631503 2.848205 2.898696 2.647763 3.046534 3.091305 2.954836 2.982022 2.873995 3.129076 2.701202 2.750125 2.871678 2.612625 2.722452 2.600117 2.635617 2.635374 2.669987 2.773378 2.747049 2.913973 2.701685 2.655044 2.770889 2.712782 3.367673 2.914348 3.683089 5.113740 57.402677 57.399398 57.401308 57.387939 57.391983 57.398458 57.401696 57.393285 57.392179 80.073161 80.074441 105.844215 5.338227854214D+02 PT1736.400S Wed Jan 3 13:02:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.278422 -0.115364 -0.617596 -0.571647 -0.582656 0.598536 0.605898 0.218986 -0.830311 -0.817164 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-0.25932 -0.01385 0.04087 -0.10732 -0.04041 -0.23205 -0.01098 -0.31474 0.01656 -0.09554 0.13597 -0.28975 0.16768 0.89831 -0.72941 -1.16799 -1.34068 0.64024 -0.02256 -0.93470 -1.06517 0.62517 -0.29234 0.43418 0.96743 -0.12748 0.14815 0.17849 -0.09170 -0.33090 0.05027 0.01557 0.15644 0.13951 0.07860 -0.04746 0.11484 -0.14355 0.01277 -0.25370 0.40097 0.76180 -0.41024 0.03173 -0.24483 -0.01675 -0.00887 -0.02524 -0.04298 0.01058 0.00749 -0.00422 0.00310 0.00096 -0.02826 -0.01808 -0.01690 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13250 0.85923 0.96790 0.86016 1.09075 1.22278 1.07334 0.34093 0.40156 0.36773 1.15917 0.83118 0.81656 0.67777 1.06882 0.93894 1.07632 0.28975 0.03906 0.24403 1.15908 0.83135 0.81928 0.73446 1.02366 0.97916 1.14774 0.27602 0.22374 0.45739 1.17429 0.81414 0.72954 0.70529 0.85675 0.91988 0.87358 0.10099 0.21424 0.13829 1.17429 0.81415 0.72796 0.71401 0.87368 0.91592 0.85964 0.11328 0.25283 0.12887 1.17452 0.81409 0.76494 0.33095 0.82303 0.92340 0.78771 -0.07977 -0.13393 0.03518 1.17451 0.81411 0.76403 0.31944 0.83243 0.92269 0.78172 -0.11667 -0.13528 0.07046 1.17450 0.81447 0.79264 0.13377 0.82896 0.85658 0.80556 0.07569 0.13415 0.11674 1.17420 0.81432 0.72377 0.73639 0.90143 0.91713 0.91142 0.19375 0.21078 0.21132 1.17421 0.81432 0.72308 0.73717 0.90314 0.91458 0.91046 0.19292 0.23826 0.20383 1.17442 0.81423 0.74711 0.63059 0.87653 0.92269 0.82192 0.31002 0.13240 0.31471 1.17443 0.81422 0.74914 0.63189 0.88990 0.92427 0.80438 0.30461 0.12782 0.31000 0.51362 0.25823 0.50322 0.23124 0.51128 0.23588 0.51378 0.26931 0.51079 0.26898 0.50716 0.26142 0.50547 0.25002 0.50592 0.24266 0.50857 0.28552 0.50996 0.25330 0.51315 0.26830 0.51331 0.26398 0.51257 0.26275 0.51311 0.26214 0.49532 0.19183 0.48863 0.17419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.316872 -0.141597 -0.651905 -0.526999 -0.574633 0.559878 0.572559 0.266958 -0.794511 -0.811975 -0.744630 -0.730662 0.228148 0.265541 0.252840 0.216905 0.220229 0.231423 0.244515 0.251424 0.205913 0.236736 0.218552 0.222704 0.224678 0.224750 0.312852 0.337178 0.00000 -1.24300718e+00 -5.02924190e-01 -8.10775529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1594 -1.2783 -2.0608 3.9828 -70.4220 -75.1107 -75.5937 -8.1071 -2.2405 -6.2721 3.2868 -1.4019 -1.8849 -8.1071 -2.2405 -6.2721 -7.1066 -3.1388 2.7445 -26.5688 0.0399 -3.9308 -2.0205 -2.3146 -17.3856 6.4563 -1653.9657 -1147.7495 -267.2581 6.5161 -44.0118 -63.4556 -70.9954 -3.0279 -16.2366 -478.6038 -334.4673 -272.2165 -18.1037 -11.5143 -4.6490 0 -536.5541562 5.466E-9 4.443E-5 2.443669,-1.0422978,-1.4013712,-6.0274227,-1.6657781,-4.6631157 C01 [X(C9H16N2O1)] -1.2430072 -0.5029242 -0.8107755 @ 0.000011583 0.000039366 0.000021374 0.000049100 0.000111842 -0.000027075 0.000033611 -0.000114683 0.000051538 -0.000045757 0.000011635 -0.000180133 0.000039077 0.000037331 0.000113237 0.000010441 -0.000034509 0.000029205 -0.000080986 -0.000050015 0.000010314 -0.000111337 -0.000033192 -0.000105338 -0.000044139 -0.000018366 0.000041665 0.000036929 -0.000004593 -0.000064313 0.000023909 0.000079323 0.000053536 0.000033320 0.000089109 -0.000008868 0.000011670 -0.000005118 0.000054024 0.000023510 -0.000009162 0.000033839 -0.000003418 -0.000028672 -0.000026787 -0.000006521 0.000002111 -0.000002894 0.000014646 -0.000003543 -0.000006215 0.000001497 -0.000007016 -0.000009872 0.000001456 -0.000018338 -0.000007970 0.000002466 -0.000003820 0.000012945 -0.000003275 0.000009100 0.000007361 -0.000004692 0.000019096 0.000020776 -0.000002955 -0.000018931 -0.000024579 -0.000011863 -0.000018702 0.000015460 -0.000018890 -0.000017120 0.000017557 -0.000002594 -0.000017513 -0.000002257 0.000031561 0.000044503 -0.000012849 0.000011649 -0.000040125 -0.000003681 152.10909999999996 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000231387 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13214.inp" -scrdir="/scratch/" chk=000231387-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 000231387 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000061 0.044305 0.017217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.486869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.1456326523 152 352 152 46 46 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344548 0.000000 2.320652 2.386930 0.000000 2.796088 1.483860 3.741004 0.000000 3.716197 1.479153 2.899282 2.517955 0.000000 3.704926 2.513481 4.683605 1.527909 3.144161 0.000000 4.674360 2.521019 3.755569 3.243340 1.531717 4.117114 0.000000 1.273758 1.399662 1.398924 2.473834 2.558249 3.478516 3.549147 0.000000 3.566855 3.081189 4.666642 2.582522 3.815069 1.516062 5.107861 3.565391 0.000000 4.716044 3.113135 3.565490 3.987669 2.595361 5.184307 1.516759 3.655885 6.098752 0.000000 5.023850 3.579417 5.873804 2.511744 3.831618 1.360022 4.507025 4.725733 2.530660 5.744176 0.000000 5.829857 3.567474 5.084883 3.887883 2.509925 4.474748 1.358908 4.770794 5.645910 2.526802 4.450154 0.000000 3.663389 2.118001 4.378255 1.106505 2.731588 2.171438 2.911794 3.242943 3.519392 3.653538 2.604805 3.298165 0.000000 2.273519 2.081901 3.850447 1.105215 3.413946 2.167711 4.100881 2.469444 2.846804 4.549177 3.222066 4.850394 1.798775 0.000000 4.328809 2.102491 3.803715 2.642834 1.106805 2.708443 2.160936 3.311902 3.404070 3.519331 3.137203 2.581087 2.855319 3.683155 0.000000 3.915352 2.117694 2.496678 3.420544 1.107266 3.947880 2.183908 2.675122 4.279863 2.906703 4.728539 3.216628 3.787555 4.189400 1.771292 0.000000 4.636859 4.104210 5.682008 3.533163 4.642003 2.180681 5.915594 4.645561 1.103231 7.029157 2.671803 6.285675 4.342671 3.836524 4.028952 5.077001 0.000000 3.350880 2.808148 3.981186 2.881200 3.368690 2.172817 4.823724 3.128800 1.107295 5.775222 3.247745 5.501709 3.875199 3.254858 3.036058 3.568680 1.792903 0.000000 3.122322 3.386535 4.697967 2.821684 4.436857 2.168400 5.692353 3.514674 1.106367 6.479777 3.272035 6.362505 3.828498 2.638444 4.244875 4.875846 1.799811 1.767187 0.000000 3.964444 2.793321 3.176631 3.571163 2.844885 4.957808 2.171805 3.091084 5.830955 1.106449 5.668727 3.271932 3.307431 3.888173 3.843906 3.249288 6.840157 5.590438 6.032112 0.000000 4.930837 3.539258 3.288091 4.685450 2.910831 5.816186 2.179958 3.799380 6.527268 1.109640 6.484414 3.240165 4.546320 5.217372 3.892334 2.786635 7.461803 6.028380 6.904661 1.781724 0.000000 5.684941 4.097148 4.631141 4.763784 3.541671 5.958453 2.179192 4.696511 7.008270 1.102733 6.349829 2.663862 4.217077 5.313195 4.333092 3.914387 7.906525 6.764988 7.403362 1.790971 1.785602 0.000000 5.492508 3.846042 6.226146 2.740716 3.949778 2.147888 4.239736 5.108746 3.534680 5.450868 1.097378 3.945199 2.362521 3.496688 3.336588 4.964590 3.767098 4.179285 4.197262 5.429337 6.311610 5.885844 0.000000 5.830509 4.508757 6.700748 3.525011 4.677149 2.149236 5.436396 5.586841 2.786315 6.745475 1.096322 5.284667 3.700273 4.154807 3.839030 5.467272 2.466426 3.545550 3.579647 6.722153 7.435760 7.356510 1.868193 0.000000 6.151874 3.819164 5.576252 3.934169 2.734068 4.133295 2.146262 5.139667 5.292961 3.531458 3.862396 1.097056 3.414975 4.992139 2.332488 3.468666 5.765902 5.211205 6.136991 4.195035 4.179511 3.758598 3.378295 4.546362 0.000000 6.661384 4.497359 5.875472 4.756020 3.525211 5.434021 2.148717 5.627869 6.677406 2.780533 5.312752 1.096245 4.013552 5.638538 3.677027 4.162760 7.317261 6.576487 7.355125 3.586885 3.515726 2.456873 4.653109 6.145641 1.867766 0.000000 3.247173 2.653853 1.016068 4.114957 2.636507 5.060874 3.257934 2.143044 5.205702 2.978179 6.116692 4.580575 4.574974 4.431194 3.614839 2.027013 6.177427 4.474729 5.409899 2.867466 2.477934 4.025281 6.362443 6.956689 5.151042 5.306508 0.000000 2.485894 3.285336 1.017031 4.521061 3.912225 5.444010 4.740367 2.051409 5.248112 4.393363 6.700629 6.081501 5.214965 4.435960 4.785752 3.454671 6.251553 4.550313 5.109991 3.904852 4.019646 5.409357 7.107356 7.497703 6.592703 6.837134 1.751888 0.000000 C9H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,9,12,10,4,5,6,7,8,3,2,1/E:(1,3)(2,4)(5,6)(7,8)/CRV:1.3,3.3,7.3,8.3,9.3,12.1/rA:28O1NNCCC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s6;s7;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9894220 0.7931713 0.4945870 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5206 LenP2D= 17876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.17D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.226034808090 -536.152689770234 0.073345037855 -536.421248970041 -0.268559199807 -536.415294603224 0.005954366817 -536.505455994810 -0.090161391586 -536.553025739046 -0.047569744236 -536.553422730351 -0.000396991304 -536.554016692727 -0.000593962377 -536.554043335720 -0.000026642992 -536.554045221628 -0.000001885908 -536.554158723580 -0.000113501952 -536.554158784271 -0.000000060691 -536.554158899577 -0.000000115306 -536.554158992832 -0.000000093254 -536.554159002625 -0.000000009793 -536.554159003235 -0.000000000611 -536.554159003315 -0.000000000079 -536.554159003319 -0.000000000004 -536.554159003310 0.000000000009 -536.554159003 19 5.338227948551e+02 -2.701563916005e+03 9.050413294942e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 2.53D+02 7.50D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 5.68D+01 1.67D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 2.25D-01 4.93D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 4.64D-05 6.85D-04. 42 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.22D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.99D-13 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.643 2.691 147.343 0.347 1.481 80.797 164.685 0.305 279.484 11.648 -2.848 136.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.200S Wed Jan 3 13:08:10 2018 -18.71523 -14.02341 -14.01262 -10.01726 -9.94330 -9.92431 -9.92413 -9.91169 -9.90063 -9.89752 -9.88570 -9.88136 -0.94565 -0.85192 -0.81459 -0.73979 -0.72046 -0.64543 -0.63078 -0.62105 -0.61037 -0.52695 -0.50537 -0.49333 -0.46474 -0.45771 -0.42704 -0.42406 -0.40499 -0.39769 -0.38474 -0.37307 -0.35980 -0.35005 -0.34096 -0.33877 -0.33426 -0.32378 -0.31830 -0.31465 -0.30159 -0.23266 -0.22088 -0.21868 -0.20159 -0.19463 -0.03345 -0.02109 0.01477 0.04415 0.08651 0.09426 0.10132 0.10494 0.11183 0.11369 0.12229 0.12714 0.13319 0.14258 0.14723 0.15320 0.16094 0.16992 0.17479 0.17791 0.18684 0.18885 0.20184 0.22310 0.22813 0.22923 0.24446 0.24784 0.25925 0.26231 0.27785 0.29087 0.30456 0.30560 0.31694 0.34153 0.34614 0.34914 0.35829 0.37082 0.39180 0.39285 0.39920 0.40481 0.44202 0.44862 0.45416 0.46040 0.46797 0.47675 0.50683 0.51964 0.53390 0.54577 0.56336 0.57637 0.59399 0.61922 0.64868 0.67183 0.67731 0.73488 0.77576 0.78420 0.81310 0.84026 0.87408 0.88909 0.92024 0.92376 0.93136 0.95874 0.96794 0.98755 1.01126 1.04115 1.04881 1.07299 1.09375 1.11141 1.12864 1.14010 1.14777 1.18170 1.18537 1.19666 1.22922 1.25694 1.26556 1.28881 1.38302 1.43561 1.47712 1.73521 22.36005 22.40329 22.41666 22.58321 22.61703 22.63873 22.66455 22.68848 22.70266 31.46296 31.50083 41.58247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.316894 -0.141690 -0.651924 -0.526861 -0.574632 0.559794 0.572494 0.266986 -0.794342 -0.811878 -0.744586 -0.730641 0.228143 0.265510 0.252849 0.216924 0.220202 0.231376 0.244463 0.251400 0.205885 0.236716 0.218527 0.222701 0.224674 0.224759 0.312863 0.337182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.316894 -0.141690 -0.001879 -0.033208 -0.104859 0.559794 0.572494 0.266986 -0.098302 -0.117877 -0.303358 -0.281208 0.00000 1.21366126e+00 -5.99709058e-01 7.88978352e-01 1.12642987e+02 2.69075628e+00 1.47342747e+02 3.47365253e-01 1.48076705e+00 8.07968078e+01 -13.9804 -5.1342 0.0002 0.0004 0.0006 7.6628 32.4797 45.9980 49.7554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0792 45.8451 49.5018 68.3925 92.3335 103.5570 155.4401 169.9418 187.0440 250.7033 307.4199 319.6244 379.2270 399.7754 400.3234 412.9536 445.4788 469.0885 493.4740 517.6613 564.1310 624.5893 680.7539 710.7078 722.7401 792.7502 817.4193 820.3187 930.1698 935.5654 947.0780 956.1402 968.7638 971.6521 1015.3606 1025.9437 1037.1426 1047.5740 1051.8050 1118.2136 1157.2485 1258.8581 1276.6330 1296.4499 1303.8384 1337.7678 1351.7500 1394.6343 1396.2625 1417.1290 1428.6541 1444.7481 1447.4687 1458.3422 1464.0823 1472.6182 1475.7166 1482.3984 1577.9534 1630.5314 1667.9602 1670.6360 2959.1435 2973.3400 2981.5084 2994.6428 3034.9239 3039.0044 3049.3422 3061.1229 3083.5757 3088.0952 3091.3099 3091.8330 3187.0014 3191.7372 3549.2878 3699.9084 3.0537 3.2107 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