Gaussian 09 GINC-KIMIK2027 CBGUSER 000266915 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21481.inp" -scrdir="/scratch/" chk=000266915.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 000266915 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 2 3 3 3 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 6 12 7 12 4 14 27 13 16 7 9 10 9 11 13 17 11 18 19 20 21 22 15 23 24 16 25 26 1.3895 1.4654 1.3886 1.4663 1.3699 1.4957 1.0297 1.3077 1.1557 1.4271 1.3745 1.3768 1.4226 1.4008 1.4761 1.0891 1.4126 1.0861 1.0897 1.0978 1.0978 1.0996 1.5422 1.1142 1.1125 1.4504 1.117 1.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 14 3 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 20 4 4 8 3 3 3 15 15 23 14 14 14 16 16 25 1 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 12 14 27 27 13 7 9 9 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 2 20 21 20 21 21 8 22 22 15 23 24 23 24 24 16 25 26 25 26 26 106.0432 105.9759 112.2238 118.4581 112.6871 119.7782 109.8546 127.8021 122.3432 109.9936 128.1009 121.9055 121.1877 120.5363 118.2758 116.1926 122.5303 121.2769 116.1828 122.244 121.5732 122.1881 119.9477 117.8641 108.1327 107.8887 107.8879 107.8556 107.8601 116.9353 119.3899 125.5202 115.0895 108.5529 112.6674 108.0136 109.7298 110.3392 107.5207 111.1868 110.1386 109.557 110.4856 110.5046 104.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 5 5 16 16 15 15 24 24 -1 -2 180.1461 estimate D2E/DX2|estimate D2E/DX2 180.1813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 6 6 6 12 12 7 7 7 14 27 4 4 4 27 27 27 3 3 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 18 3 3 3 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 4 4 14 14 14 14 14 14 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 7 9 2 20 21 6 10 1 20 21 13 13 15 23 24 15 23 24 8 22 2 10 2 10 8 17 8 17 11 18 11 18 6 17 6 17 10 19 10 19 4 22 4 22 8 19 8 19 16 25 26 16 25 26 16 25 26 0.0322 179.9856 -0.0454 -116.4518 116.3659 -0.022 -179.9726 0.0415 116.4694 -116.3878 -162.9225 -28.8659 -76.506 45.2342 163.8463 146.714 -91.5458 27.0663 -173.877 5.8899 -0.0066 179.9476 -179.963 -0.0088 -179.9559 0.2 -0.0078 -179.8519 179.9177 -0.0603 -0.0276 179.9944 0.0626 179.9088 179.9023 -0.2515 -0.1043 179.9934 -179.9475 0.1502 11.5905 -168.2 -168.5653 11.6442 0.0834 179.9876 -179.9385 -0.0342 -173.6701 -50.8553 63.893 62.8099 -174.3752 -59.6269 -55.4867 67.3281 -177.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6021 LenP2D= 20051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.80D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00261 0.00401 0.00752 0.01006 0.01676 0.01738 0.01806 0.01935 0.01999 0.02011 0.02037 0.02141 0.02190 0.02234 0.02520 0.03680 0.04314 0.04859 0.05291 0.05990 0.06540 0.07334 0.08067 0.09210 0.09840 0.11557 0.11825 0.12489 0.14657 0.15555 0.15901 0.15990 0.16002 0.16030 0.16402 0.21353 0.21732 0.22234 0.22436 0.23210 0.23433 0.23842 0.24701 0.24925 0.25089 0.26477 0.28430 0.31611 0.31908 0.32015 0.32332 0.32710 0.33698 0.33907 0.33920 0.34428 0.34878 0.34933 0.35294 0.35379 0.35559 0.38439 0.38694 0.40453 0.42825 0.43497 0.44159 0.44966 0.47043 0.48061 0.49954 0.52222 0.67917 1.22622 RFO step: Lambda=-1.30358139D-07. 1 2 0.00114508 0.00000075 0.00000599 0.00000597 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 R28 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 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.68039 2.80774 2.67549 2.81379 2.59421 2.75154 1.94515 2.49668 2.25606 2.67447 2.62575 2.63812 2.71081 2.69045 2.76972 2.06365 2.68337 2.06479 2.07146 2.08711 2.08417 2.09542 2.96145 2.08536 2.08573 2.77741 2.09096 2.08966 1.84585 1.84168 2.04345 2.10904 2.08976 2.08296 1.92301 2.22218 2.13795 1.93087 2.22977 2.12250 2.09394 2.11310 2.07614 2.04380 2.14055 2.09882 2.03858 2.11949 2.12512 2.12961 2.07961 2.07397 1.88128 1.90416 1.90349 1.90078 1.90070 1.97137 2.12281 2.12331 2.03704 1.95828 1.90467 1.89222 1.90046 1.92097 1.88584 1.95933 1.91845 1.88631 1.90581 1.91637 1.87569 3.11261 3.13170 -0.03729 3.11481 0.05903 -2.00245 2.12005 0.03673 -3.11602 -0.05874 2.00492 -2.12156 2.99469 0.15736 -1.20384 0.90405 2.95416 1.63701 -2.53828 -0.48817 3.11238 -0.02194 0.00028 -3.13096 3.13197 0.00073 3.13189 -0.00523 0.00199 -3.13512 -3.13164 0.00892 -0.00230 3.13825 -0.00304 3.13419 3.13829 -0.00766 0.00150 -3.13988 -3.13983 0.00197 -0.01606 3.11860 3.12527 -0.02325 0.00119 -3.14061 -3.13937 0.00202 3.13140 -1.02687 1.01535 1.02108 -3.13719 -1.09497 -1.04311 1.08181 3.12402 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00009 0.00003 -0.00005 0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00006 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00004 -0.00010 -0.00011 -0.00001 0.00001 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00004 -0.00002 -0.00003 -0.00007 -0.00008 -0.00003 0.00013 0.00018 0.00002 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00004 -0.00007 0.00003 -0.00005 0.00025 -0.00015 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00007 0.00012 0.00031 0.00009 0.00004 -0.00014 -0.00020 -0.00009 -0.00010 -0.00005 0.00015 0.00020 0.00008 0.00078 -0.00068 0.00037 0.00043 0.00047 0.00181 0.00187 0.00191 0.00028 0.00007 0.00000 -0.00004 0.00005 0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00021 -0.00002 -0.00025 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00039 0.00037 0.00042 0.00015 0.00013 0.00018 0.00018 0.00017 0.00021 0.00000 -0.00009 -0.00009 0.00011 0.00011 0.00045 0.00011 -0.00011 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00010 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00016 0.00002 -0.00010 -0.00007 0.00003 0.00001 -0.00002 -0.00006 -0.00028 0.00012 -0.00039 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00005 0.00003 -0.00007 -0.00006 0.00002 -0.00008 0.00007 0.00001 -0.00016 0.00020 -0.00044 0.00026 0.00008 0.00006 0.00011 0.00019 -0.00038 0.00001 0.00011 -0.00005 -0.00024 -0.00068 -0.00050 -0.00030 0.00077 0.00081 0.00073 0.00045 0.00024 -0.00075 -0.00071 -0.00076 -0.00140 0.00067 -0.00014 0.00022 0.00016 -0.00208 -0.00172 -0.00178 -0.00018 -0.00033 0.00003 0.00023 -0.00016 0.00004 -0.00020 -0.00012 0.00002 0.00009 0.00017 0.00020 -0.00006 -0.00004 -0.00005 -0.00012 -0.00012 -0.00019 0.00002 -0.00005 0.00009 0.00001 -0.00040 -0.00025 -0.00046 -0.00032 0.00003 0.00011 0.00000 0.00008 0.00111 0.00133 0.00117 0.00079 0.00101 0.00084 0.00051 0.00073 0.00056 0.00003 -0.00006 -0.00006 0.00015 0.00001 0.00034 0.00010 -0.00010 0.00012 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00020 0.00006 -0.00013 -0.00003 0.00002 -0.00002 -0.00009 -0.00014 -0.00027 0.00029 -0.00017 0.00000 0.00002 -0.00005 0.00003 0.00007 -0.00003 -0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00010 0.00006 0.00004 -0.00007 -0.00006 -0.00008 -0.00004 0.00000 0.00004 -0.00021 0.00045 -0.00059 0.00020 0.00011 0.00005 0.00011 0.00017 -0.00042 0.00001 0.00011 0.00002 -0.00012 -0.00037 -0.00041 -0.00026 0.00062 0.00061 0.00064 0.00036 0.00019 -0.00060 -0.00051 -0.00068 -0.00062 -0.00002 0.00023 0.00065 0.00064 -0.00028 0.00014 0.00013 0.00009 -0.00026 0.00003 0.00019 -0.00011 0.00005 -0.00015 -0.00009 0.00001 0.00008 0.00012 0.00017 -0.00007 -0.00002 -0.00005 -0.00011 -0.00015 -0.00022 0.00002 -0.00008 0.00012 0.00002 -0.00061 -0.00027 -0.00071 -0.00037 0.00004 0.00014 -0.00001 0.00008 0.00150 0.00171 0.00158 0.00094 0.00114 0.00102 0.00069 0.00089 0.00077 2.68042 2.80767 2.67542 2.81394 2.59422 2.75189 1.94524 2.49658 2.25618 2.67451 2.62574 2.63815 2.71079 2.69046 2.76974 2.06367 2.68335 2.06481 2.07148 2.08714 2.08417 2.09543 2.96125 2.08542 2.08560 2.77738 2.09097 2.08964 1.84575 1.84154 2.04318 2.10933 2.08959 2.08296 1.92302 2.22214 2.13797 1.93094 2.22974 2.12245 2.09394 2.11305 2.07619 2.04380 2.14055 2.09883 2.03860 2.11950 2.12508 2.12961 2.07961 2.07397 1.88139 1.90422 1.90353 1.90071 1.90064 1.97130 2.12277 2.12331 2.03708 1.95807 1.90512 1.89163 1.90066 1.92108 1.88590 1.95943 1.91862 1.88589 1.90581 1.91648 1.87570 3.11249 3.13133 -0.03769 3.11456 0.05965 -2.00185 2.12069 0.03709 -3.11583 -0.05934 2.00441 -2.12224 2.99408 0.15734 -1.20361 0.90470 2.95480 1.63674 -2.53814 -0.48805 3.11248 -0.02220 0.00031 -3.13077 3.13185 0.00077 3.13173 -0.00531 0.00200 -3.13504 -3.13152 0.00908 -0.00237 3.13823 -0.00308 3.13408 3.13814 -0.00788 0.00152 -3.13996 -3.13971 0.00199 -0.01667 3.11833 3.12456 -0.02362 0.00123 -3.14047 -3.13938 0.00211 3.13290 -1.02516 1.01693 1.02202 -3.13605 -1.09395 -1.04242 1.08270 3.12479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.005166 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958081e-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 R28 1 1 2 2 3 3 3 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 6 12 7 12 4 14 27 13 16 7 9 10 9 11 13 17 11 18 19 20 21 22 15 23 24 16 25 26 1.4184 1.4858 1.4158 1.489 1.3728 1.4561 1.0293 1.3212 1.1939 1.4153 1.3895 1.396 1.4345 1.4237 1.4657 1.092 1.42 1.0926 1.0962 1.1045 1.1029 1.1088 1.5671 1.1035 1.1037 1.4697 1.1065 1.1058 -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 = -0.0001|-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 = -0.0001|-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 6 7 4 4 14 3 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 20 4 4 8 3 3 3 15 15 23 14 14 14 16 16 25 1 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 12 14 27 27 13 7 9 9 6 10 10 11 13 13 8 17 17 11 18 18 10 19 19 2 20 21 20 21 21 8 22 22 15 23 24 23 24 24 16 25 26 25 26 26 105.7592 105.5205 117.0813 120.8393 119.7345 119.3448 110.1802 127.3218 122.4952 110.6305 127.7564 121.61 119.9738 121.072 118.9542 117.1012 122.6445 120.2538 116.802 121.4378 121.7602 122.0175 119.1528 118.8297 107.7894 109.1003 109.0619 108.9064 108.902 112.9514 121.6281 121.6568 116.7139 112.2014 109.1295 108.4162 108.8883 110.0635 108.0509 112.2612 109.9191 108.0775 109.1947 109.7998 107.4689 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 5 16 15 24 -1 178.3395 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 6 6 6 12 12 7 7 7 14 27 4 4 4 27 27 27 3 3 1 1 9 9 1 1 7 7 2 2 6 6 11 11 13 13 9 9 13 13 9 9 11 11 7 7 18 18 3 3 3 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 6 6 12 12 12 7 7 12 12 12 4 4 14 14 14 14 14 14 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 7 9 2 20 21 6 10 1 20 21 13 13 15 23 24 15 23 24 8 22 2 10 2 10 8 17 8 17 11 18 11 18 6 17 6 17 10 19 10 19 4 22 4 22 8 19 8 19 16 25 26 16 25 26 16 25 -2.1363 178.4657 3.382 -114.7322 121.4699 2.1045 -178.5346 -3.3656 114.8733 -121.5563 171.5833 9.0158 -68.9749 51.7984 169.2609 93.794 -145.4327 -27.9702 178.3263 -1.257 0.0161 -179.3906 179.4484 0.0417 179.444 -0.2994 0.114 -179.6294 -179.4297 0.5108 -0.132 179.8085 -0.1739 179.5759 179.811 -0.4392 0.0862 -179.9021 -179.8991 0.1126 -0.9202 178.6828 179.0649 -1.3321 0.068 -179.9437 -179.8724 0.116 179.4159 -58.8353 58.1752 58.5035 -179.7477 -62.7372 -59.7659 61.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373780 0.000000 6.584480 7.699969 0.000000 5.251887 6.350071 1.369902 0.000000 8.862048 10.815544 4.851338 5.465914 0.000000 1.389522 2.306498 5.576329 4.217536 8.524441 0.000000 2.305250 1.388647 6.378499 5.045300 9.786943 1.427050 0.000000 3.712633 4.138746 3.669663 2.404923 7.654385 2.374671 2.766759 0.000000 2.482179 3.610655 4.206604 2.851970 7.348414 1.374477 2.454459 1.422590 0.000000 3.609535 2.486676 6.085884 4.858093 10.037467 2.451338 1.376841 2.462905 2.890080 0.000000 4.127789 3.705903 4.785189 3.648624 9.016250 2.754912 2.367978 1.400848 2.459692 1.412562 0.000000 1.465429 1.466260 7.832281 6.475610 10.320741 2.281170 2.280147 4.595684 3.629815 3.632435 4.586705 0.000000 4.989509 5.614767 2.316496 1.307712 6.770191 3.741386 4.241662 1.476117 2.517250 3.790044 2.469901 6.009734 0.000000 7.148989 8.566198 1.495663 2.379819 3.476528 6.340087 7.320964 4.769711 4.991340 7.209213 5.993566 8.497489 3.590588 0.000000 7.007823 8.719138 2.466421 3.025389 2.606080 6.419268 7.575978 5.250032 5.132174 7.684910 6.592428 8.435531 4.292559 1.542202 0.000000 7.987965 9.855563 3.756873 4.359337 1.155721 7.552096 8.779340 6.568632 6.328671 8.976391 7.926509 9.442303 5.656573 2.469556 1.450362 0.000000 2.817571 4.470450 3.832967 2.569989 6.377490 2.164566 3.453833 2.195160 1.089119 3.979183 3.449119 4.188665 2.759127 4.358772 4.278581 5.392100 0.000000 4.466017 2.818528 6.971232 5.806322 11.073195 3.447288 2.161199 3.448842 3.976127 1.086052 2.186624 4.188525 4.656341 8.150626 8.697726 10.005027 5.065224 0.000000 5.216217 4.614762 4.873565 3.957447 9.419559 3.844595 3.351580 2.161935 3.444036 2.149805 1.089715 5.614614 2.667933 6.189161 6.958232 8.316482 4.346938 2.490803 0.000000 2.083522 2.083815 8.418372 7.094075 10.796727 2.983162 2.982001 5.248154 4.266822 4.269496 5.239136 1.097833 6.635773 9.107962 8.906775 9.918664 4.752408 4.752217 6.246204 0.000000 2.083521 2.083883 8.395533 7.034143 10.651716 2.982535 2.981460 5.247704 4.266334 4.269209 5.239144 1.097845 6.635992 8.947012 8.930072 9.839987 4.750993 4.751965 6.246202 1.871475 0.000000 5.873327 6.170441 2.645474 2.142496 7.424752 4.552041 4.783517 2.182829 3.461988 4.035867 2.626482 6.759204 1.099648 4.070991 4.938335 6.309535 3.828202 4.711622 2.361045 7.363423 7.415131 0.000000 6.927303 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3.323183 4.491500 4.636761 7.085382 4.788903 9.069078 9.011121 2.476540 2.721225 2.288097 3.410310 3.744892 0.000000 1.1271717 0.1943961 0.1673974 -10.02159 -9.97261 -9.97221 -9.95703 -9.94469 -9.94274 -9.93531 -9.92083 -9.91537 -9.91046 -9.90959 -1.05102 -0.96390 -0.93979 -0.85156 -0.80343 -0.78018 -0.72512 -0.70274 -0.69317 -0.63761 -0.60386 -0.57813 -0.57034 -0.55349 -0.49940 -0.48571 -0.47793 -0.47631 -0.46265 -0.44498 -0.43428 -0.41729 -0.40506 -0.39257 -0.38623 -0.37069 -0.36843 -0.35931 -0.34330 -0.33505 -0.32830 -0.32523 -0.31426 -0.29991 -0.29731 -0.29238 -0.28687 -0.23595 -0.23446 -0.20587 -0.17528 -0.07052 -0.03522 -0.00365 0.00212 0.00604 0.03202 0.04219 0.05489 0.07747 0.08057 0.09409 0.09681 0.10981 0.11567 0.12503 0.12980 0.13240 0.13987 0.14904 0.15125 0.18094 0.18196 0.18574 0.19860 0.20303 0.21043 0.22119 0.22696 0.23644 0.24307 0.25438 0.26144 0.26584 0.27086 0.28007 0.28274 0.30296 0.30931 0.32094 0.33094 0.33536 0.33815 0.34822 0.35812 0.36168 0.37955 0.37982 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1.092035 3.985496 3.464961 4.233512 2.758874 4.470847 4.686768 5.714902 0.000000 4.498850 2.839018 7.013939 5.877160 11.128395 3.449753 2.175762 3.482151 3.986108 1.092639 2.200802 4.227571 4.689181 8.278163 8.629391 9.996374 5.078109 0.000000 5.277665 4.676853 4.877968 4.005651 9.384837 3.874905 3.393280 2.179239 3.462970 2.172343 1.096171 5.690208 2.687006 6.264749 6.765050 8.207840 4.364526 2.523882 0.000000 2.121633 2.121943 8.519584 7.155872 10.881186 3.021336 3.017544 5.318486 4.314112 4.319451 5.301812 1.104453 6.692232 9.192187 9.090362 10.024906 4.799141 4.791589 6.316738 0.000000 2.119978 2.120724 8.588903 7.230695 11.270651 3.068251 3.064430 5.387361 4.371808 4.376944 5.370200 1.102898 6.765796 9.299034 9.484344 10.421313 4.848914 4.842195 6.388042 1.840162 0.000000 5.952588 6.261622 2.588380 2.124341 7.320569 4.608683 4.846985 2.199754 3.498344 4.084868 2.665753 6.858374 1.108849 4.027288 4.704320 6.146270 3.853353 4.773608 2.389567 7.484375 7.556167 0.000000 6.986628 8.610492 2.095464 2.640333 3.598539 6.307668 7.397920 4.959177 4.976752 7.427470 6.294281 8.410288 3.931325 1.103527 2.189374 2.759070 4.193226 8.429718 6.604824 8.961040 8.922710 4.516370 0.000000 8.373860 9.739222 2.086554 3.318013 3.627044 7.508038 8.424657 5.732608 6.122461 8.193551 6.898192 9.732709 4.409354 1.103723 2.204741 2.787047 5.527756 9.098353 6.940466 10.266061 10.327359 4.594298 1.786279 0.000000 7.930893 9.243605 2.769402 3.455926 3.206991 7.102713 7.985102 5.497609 5.816977 7.802248 6.606020 9.219769 4.378593 2.204938 1.106486 2.110405 5.285596 8.691077 6.710127 9.502535 10.016985 4.647740 3.104974 2.557143 0.000000 6.432960 8.022420 2.735267 2.770194 3.218381 5.795643 6.866124 4.649444 4.567946 6.960869 5.936121 7.794119 3.855205 2.180406 1.105800 2.117543 3.845065 7.955194 6.323144 8.065112 8.542363 4.527653 2.516196 3.098119 1.783731 0.000000 7.371735 8.231011 1.029327 2.095911 5.502807 6.226546 6.834083 4.029938 4.881677 6.312819 4.924436 8.541128 2.566874 2.160166 3.102083 4.396994 4.695850 7.095638 4.757523 9.118494 9.211850 2.369613 2.973407 2.366992 3.017643 3.473905 0.000000 1.1468902 0.1843971 0.1627441 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 5990 LenP2D= 19880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.234561079685 -739.245084207656 -0.010523127971 -739.356502080827 -0.111417873171 -739.058978004172 0.297524076655 -739.402901474474 -0.343923470302 -739.427969570834 -0.025068096360 -739.428597580863 -0.000628010029 -739.428654229999 -0.000056649136 -739.428667219326 -0.000012989328 -739.428705899179 -0.000038679853 -739.428704025944 0.000001873236 -739.428706329788 -0.000002303844 -739.428706320254 0.000000009534 -739.428706353528 -0.000000033273 -739.428706356858 -0.000000003330 -739.428706357058 -0.000000000200 -739.428706357102 -0.000000000044 -739.428706357092 0.000000000009 -739.428706357 18 7.365410150690e+02 -3.655224431102e+03 1.214120532529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16002919e+00 -1.45122010e+00 -1.87349203e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005887044 0.014084787 0.004226149 0.016186215 -0.002743527 -0.001210862 -0.023315824 0.009166175 -0.016251616 0.003978604 0.003287237 0.008596753 -0.066284103 0.052065631 -0.016087594 0.007812963 -0.013425502 -0.004381962 -0.013566783 0.007602407 0.002309210 -0.019470815 -0.005518586 -0.001636091 -0.004995918 0.003251616 0.000427487 0.001072142 -0.008087914 -0.002171910 0.007483617 -0.009063938 -0.001553834 0.003949381 0.005728800 0.001463001 0.018514310 0.007339963 -0.000594478 0.001814664 -0.010284384 0.001486279 0.012494609 -0.002349924 0.011444148 0.056960511 -0.041867043 0.016856179 -0.002003077 -0.000222999 -0.000002537 0.003877500 -0.001930290 -0.000684949 -0.002341709 -0.003990207 -0.000957511 0.004832543 0.006097931 0.000637367 0.004859242 0.005643892 0.002224269 -0.005708674 -0.004836347 -0.000620698 0.001442048 -0.003320538 0.003390690 0.003865512 0.001665996 0.003005837 -0.001393488 0.001834830 -0.007174584 -0.006296203 -0.003780960 -0.004142478 0.002119775 -0.006347106 0.001403737 0.066284103 0.014327364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.438728330493 -739.439919150150 -0.001190819657 -739.439914331858 0.000004818291 -739.439920375356 -0.000006043498 -739.439928752144 -0.000008376787 -739.439971775973 -0.000043023829 -739.439971767245 0.000000008728 -739.439971872297 -0.000000105052 -739.439971943465 -0.000000071168 -739.439971958211 -0.000000014746 -739.439971958457 -0.000000000246 -739.439971958513 -0.000000000056 -739.439971958542 -0.000000000029 -739.439971959 13 7.359498157418e+02 -3.632861681541e+03 1.203302108986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 V V V V V V V V V V V V V V -18.815443 -18.813256 -14.053001 -14.042631 -14.016480 -10.021079 -9.973598 -9.973298 -9.960931 -9.952166 -9.949877 -9.936586 -9.926034 -9.919649 -9.914831 -9.912908 -1.031797 -0.948752 -0.937813 -0.839312 -0.800492 -0.780988 -0.723105 -0.698773 -0.689553 -0.636111 -0.607757 -0.581947 -0.567775 -0.552176 -0.496299 -0.483480 -0.474561 -0.465047 -0.462939 -0.444781 -0.434923 -0.431360 -0.401987 -0.396260 -0.386116 -0.370191 -0.365116 -0.354450 -0.345992 -0.342404 -0.321745 -0.317541 -0.314058 -0.303996 -0.297381 -0.291086 -0.284338 -0.239850 -0.233148 -0.204592 -0.173389 -0.073134 -0.038165 -0.017377 -0.011807 0.007522 0.022716 0.038588 0.049101 0.070089 0.075895 0.085772 0.098825 0.106257 0.110898 0.120844 0.126734 0.132726 0.137413 0.146984 0.154026 0.175208 0.176960 0.185266 0.192332 0.193525 0.203370 0.219208 0.229923 0.233635 0.238820 0.241622 0.254644 0.263137 0.272882 0.277597 0.281266 0.296973 0.310928 0.314202 0.325355 0.331872 0.335206 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95394 0.90891 0.99553 1.08869 1.32197 0.20899 0.33347 0.46454 1.13241 0.85926 0.95421 0.90862 1.11222 0.96863 1.32449 0.35011 0.18282 0.46898 1.15916 0.83129 0.82744 0.69088 0.89458 0.95594 1.23555 0.07718 0.15978 0.48794 1.15983 0.83022 0.89250 0.77205 0.86020 1.15658 0.86432 -0.05444 0.25803 0.27025 1.16044 0.82962 0.95405 0.74786 0.96933 0.92093 0.81730 0.18895 0.19960 0.22976 1.17439 0.81392 0.77252 0.31292 0.96214 0.74857 0.85105 -0.07159 0.00939 0.20823 1.17438 0.81398 0.77327 0.31289 0.76486 0.94667 0.85030 0.03833 -0.04920 0.20478 1.17437 0.81403 0.75748 0.40493 0.90364 0.90745 0.79115 -0.13522 -0.33912 0.20591 1.17428 0.81406 0.74323 0.57724 0.91851 0.92429 0.79933 0.15447 0.16361 0.23085 1.17432 0.81416 0.74673 0.53499 0.93280 0.90386 0.79911 0.10364 0.07614 0.24516 1.17437 0.81412 0.74801 0.55728 0.90008 0.93046 0.78242 0.08226 0.14980 0.26115 1.17462 0.81399 0.77762 0.61913 0.73011 0.74486 1.01667 0.06058 0.05689 0.20740 1.17431 0.81418 0.75807 0.51587 0.88620 0.90537 0.82622 0.05243 0.23023 0.24697 1.17434 0.81427 0.73824 0.61275 0.85344 0.89645 0.87765 0.11070 0.17259 0.10034 1.17426 0.81424 0.73159 0.62744 0.88948 0.89927 0.90140 0.13787 0.13342 0.10144 1.17467 0.81387 0.78903 0.32915 0.87721 0.84309 0.78041 0.14899 0.17218 0.21379 0.50730 0.20808 0.51115 0.23823 0.51505 0.25924 0.51441 0.24898 0.51451 0.24630 0.51380 0.27959 0.51111 0.23728 0.51292 0.25978 0.50454 0.25339 0.50106 0.22001 0.49572 0.22850 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.267718 -0.261761 -0.319743 -0.009542 -0.017840 0.218466 0.169727 0.515377 -0.499872 -0.330911 -0.399940 -0.201873 -0.409846 -0.350777 -0.410413 -0.142384 0.284614 0.250625 0.225702 0.236605 0.239194 0.206615 0.251610 0.227304 0.242073 0.278926 0.275781 0.00000 9.17618412e-01 -1.58446292e+00 -4.99276386e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3324 -4.0273 -0.1269 4.6557 -112.1537 -86.2369 -94.9442 27.0707 6.5036 -0.0685 -14.3754 11.5414 2.8341 27.0707 6.5036 -0.0685 266.9215 -40.9851 -1.1322 55.0520 -97.2609 -37.7724 4.2276 5.6219 -8.1069 16.2940 -8739.5467 -1022.2264 -267.1189 1058.7119 295.5338 143.9131 -106.0961 6.6484 -117.0091 -1370.7994 -1201.5607 -226.6981 -105.1189 55.9394 37.6883 0 -739.439972 8.247E-9 4.001E-5 -10.6877706,8.5807141,2.1070565,20.1264207,4.8352724,-0.0509001 C01 [X(C11H11N3O2)] 0.9176184 -1.5844629 -0.0499276 @ 0.000021325 0.000038599 -0.000019792 0.000029395 -0.000071072 -0.000019054 0.000093615 -0.000134380 0.000030001 0.000004078 0.000007638 0.000007311 -0.000085658 0.000086004 -0.000012242 -0.000016775 -0.000030553 0.000008136 0.000029648 0.000042403 0.000019729 0.000003974 0.000006223 -0.000000865 0.000000342 0.000002370 0.000001197 -0.000011936 -0.000004085 -0.000005383 0.000016260 0.000002642 0.000003463 -0.000080832 0.000030354 -0.000013308 -0.000046731 0.000028842 -0.000018184 -0.000053664 0.000166955 0.000031822 -0.000017190 -0.000025749 -0.000039136 0.000079273 -0.000107024 0.000036628 -0.000004856 0.000003749 -0.000005008 0.000003256 -0.000006392 0.000002062 -0.000000617 -0.000004749 0.000005311 0.000007918 -0.000000922 0.000003221 0.000006121 -0.000000785 0.000005426 -0.000002783 -0.000001524 0.000005686 -0.000019804 0.000017589 -0.000010141 0.000063556 -0.000021313 0.000010395 -0.000004023 0.000006724 0.000013733 0.000017405 -0.000008618 -0.000034977 -0.000031297 -0.000022928 -0.000006031 206.13659999999993 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266915 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22476.inp" -scrdir="/scratch/" chk=000266915-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 000266915 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000052 0.103867 0.032039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.742342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.1697911153 182 428 182 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 27 27 27 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 0 206.13659999999993 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403433 0.000000 6.688000 7.797300 0.000000 5.330284 6.447911 1.372797 0.000000 9.200498 11.054479 4.920151 5.540050 0.000000 1.418399 2.327980 5.656667 4.285047 8.774738 0.000000 2.323759 1.415806 6.441541 5.112485 9.956976 1.415270 0.000000 3.769732 4.205547 3.688709 2.434062 7.732013 2.409261 2.804555 0.000000 2.516415 3.648750 4.273092 2.900787 7.566588 1.389488 2.458981 1.434498 0.000000 3.647115 2.524654 6.123747 4.917468 10.117771 2.454187 1.396033 2.487366 2.893503 0.000000 4.182448 3.758368 4.813273 3.705344 9.059222 2.778801 2.398530 1.423723 2.474972 1.419976 0.000000 1.485790 1.488992 7.947710 6.575604 10.637226 2.316066 2.312964 4.670628 3.677436 3.683250 4.653565 0.000000 5.033533 5.671005 2.325462 1.321185 6.785683 3.766467 4.269471 1.465672 2.525123 3.809471 2.489092 6.071976 0.000000 7.314237 8.745729 1.456053 2.413430 3.550820 6.486875 7.459964 4.843981 5.109931 7.326979 6.093163 8.685444 3.627688 0.000000 7.395275 8.919468 2.510067 3.077758 2.663303 6.678431 7.699110 5.267748 5.377771 7.665801 6.520557 8.762863 4.223940 1.567132 0.000000 8.331523 10.063312 3.805986 4.411541 1.193857 7.790266 8.915097 6.608792 6.541262 9.002586 7.911131 9.748053 5.628350 2.522131 1.469742 0.000000 2.846169 4.508972 3.908839 2.601651 6.673704 2.181795 3.459353 2.197464 1.092034 3.985496 3.464961 4.233512 2.758874 4.470846 4.686768 5.714902 0.000000 4.498851 2.839018 7.013939 5.877160 11.128395 3.449753 2.175763 3.482152 3.986109 1.092640 2.200802 4.227572 4.689182 8.278163 8.629392 9.996374 5.078109 0.000000 5.277665 4.676853 4.877968 4.005651 9.384837 3.874906 3.393280 2.179239 3.462970 2.172343 1.096171 5.690208 2.687006 6.264749 6.765050 8.207839 4.364525 2.523882 0.000000 2.121633 2.121943 8.519584 7.155872 10.881186 3.021335 3.017544 5.318487 4.314112 4.319452 5.301812 1.104453 6.692233 9.192187 9.090362 10.024905 4.799141 4.791590 6.316738 0.000000 2.119977 2.120724 8.588902 7.230694 11.270651 3.068250 3.064430 5.387361 4.371808 4.376945 5.370200 1.102898 6.765796 9.299033 9.484344 10.421312 4.848914 4.842195 6.388042 1.840162 0.000000 5.952589 6.261622 2.588380 2.124341 7.320569 4.608684 4.846985 2.199754 3.498344 4.084868 2.665753 6.858375 1.108849 4.027289 4.704320 6.146270 3.853354 4.773609 2.389567 7.484376 7.556167 0.000000 6.986628 8.610492 2.095464 2.640333 3.598538 6.307669 7.397920 4.959177 4.976752 7.427470 6.294282 8.410288 3.931325 1.103526 2.189374 2.759069 4.193226 8.429719 6.604824 8.961040 8.922710 4.516371 0.000000 8.373861 9.739222 2.086554 3.318014 3.627044 7.508038 8.424657 5.732608 6.122461 8.193551 6.898193 9.732709 4.409354 1.103724 2.204741 2.787047 5.527756 9.098353 6.940466 10.266061 10.327359 4.594298 1.786279 0.000000 7.930893 9.243605 2.769402 3.455926 3.206991 7.102714 7.985102 5.497608 5.816977 7.802247 6.606021 9.219768 4.378593 2.204937 1.106486 2.110405 5.285596 8.691078 6.710127 9.502535 10.016985 4.647740 3.104973 2.557142 0.000000 6.432959 8.022419 2.735267 2.770193 3.218382 5.795643 6.866124 4.649444 4.567945 6.960869 5.936121 7.794119 3.855205 2.180405 1.105801 2.117543 3.845065 7.955195 6.323144 8.065112 8.542363 4.527653 2.516196 3.098119 1.783732 0.000000 7.371736 8.231011 1.029328 2.095912 5.502808 6.226547 6.834082 4.029938 4.881677 6.312818 4.924437 8.541128 2.566874 2.160167 3.102083 4.396994 4.695850 7.095638 4.757523 9.118494 9.211850 2.369613 2.973408 2.366993 3.017643 3.473905 0.000000 C11H11N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,11,10,16,14,9,13,12,8,7,6,5,3,4,2,1/CRV:2.3,3.3,4.2,6.3,7.3,9.3,10.3,11.3,12.1,14.2/rA:27OONN2N1C3C3C3C3C3C3CC3CCC2HHHHHHHHHHH/rB:;;s3;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s4s8;s3;s14;s5s15;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1468902 0.1843971 0.1627441 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= 7021 NPrTT= 36415 LenC2= 5990 LenP2D= 19880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.254460158756 -739.248551613161 0.005908545596 -739.358412077030 -0.109860463869 -739.093060955531 0.265351121498 -739.420690460187 -0.327629504656 -739.439114451012 -0.018423990825 -739.439828689364 -0.000714238351 -739.439925808604 -0.000097119240 -739.439959439295 -0.000033630691 -739.439961154048 -0.000001714753 -739.439978330156 -0.000017176108 -739.439978186958 0.000000143198 -739.439978487801 -0.000000300843 -739.439978523110 -0.000000035309 -739.439978562050 -0.000000038940 -739.439978563504 -0.000000001454 -739.439978563550 -0.000000000046 -739.439978563558 -0.000000000008 -739.439978563575 -0.000000000017 -739.439978564 19 7.359497368739e+02 -3.632861516670e+03 1.203302010117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741850. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 9.47D+02 2.74D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 3.65D+02 2.96D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.21D+00 1.10D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 1.23D-03 3.36D-03. 61 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 2.04D-07 4.05D-05. 10 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.74D-11 4.29D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.02D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.636 -6.369 148.930 15.386 9.920 76.565 547.055 2.017 294.806 55.769 34.219 123.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211.400S Sat Mar 3 08:19:48 2018 -18.81543 -18.81325 -14.05300 -14.04264 -14.01648 -10.02107 -9.97361 -9.97331 -9.96094 -9.95217 -9.94988 -9.93659 -9.92604 -9.91965 -9.91483 -9.91292 -1.03179 -0.94875 -0.93781 -0.83931 -0.80049 -0.78099 -0.72311 -0.69878 -0.68956 -0.63611 -0.60776 -0.58195 -0.56778 -0.55218 -0.49630 -0.48348 -0.47456 -0.46504 -0.46294 -0.44478 -0.43492 -0.43136 -0.40199 -0.39626 -0.38612 -0.37019 -0.36512 -0.35445 -0.34600 -0.34241 -0.32174 -0.31754 -0.31406 -0.30400 -0.29738 -0.29109 -0.28434 -0.23985 -0.23315 -0.20459 -0.17339 -0.07314 -0.03817 -0.01737 -0.01181 0.00752 0.02272 0.03858 0.04913 0.07009 0.07590 0.08577 0.09885 0.10626 0.11089 0.12084 0.12673 0.13272 0.13740 0.14698 0.15402 0.17521 0.17697 0.18525 0.19233 0.19352 0.20337 0.21920 0.23007 0.23365 0.23881 0.24164 0.25464 0.26314 0.27290 0.27759 0.28126 0.29693 0.31093 0.31420 0.32534 0.33187 0.33518 0.34444 0.35517 0.35781 0.36723 0.37418 0.38212 0.38673 0.39776 0.40441 0.41498 0.41698 0.42321 0.43221 0.43766 0.44686 0.45923 0.46404 0.49368 0.50963 0.53281 0.56070 0.57101 0.58806 0.60447 0.60926 0.61945 0.63357 0.64343 0.65239 0.67728 0.69974 0.73044 0.74981 0.75775 0.76470 0.80543 0.81029 0.81933 0.82732 0.84745 0.87733 0.88117 0.92321 0.93063 0.94214 0.96238 0.97534 1.01923 1.03181 1.04778 1.06789 1.07108 1.07283 1.11342 1.13416 1.16261 1.17495 1.19943 1.22341 1.25931 1.28836 1.33637 1.40501 1.41819 1.51851 1.73707 1.75001 22.25980 22.41034 22.45035 22.50683 22.55099 22.55698 22.58325 22.62531 22.65536 22.70445 22.76930 31.40316 31.48125 31.52125 41.52495 41.53851 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.267815 -0.261813 -0.319719 -0.009508 -0.017848 0.218462 0.169612 0.515423 -0.499985 -0.330838 -0.399859 -0.201589 -0.409924 -0.350812 -0.410457 -0.142349 0.284681 0.250599 0.225674 0.236521 0.239158 0.206643 0.251620 0.227313 0.242073 0.278949 0.275788 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 16 O O N N N C C C C C C C C C C C -0.267815 -0.261813 -0.043931 -0.009508 -0.017848 0.218462 0.169612 0.515423 -0.215304 -0.080239 -0.174185 0.274091 -0.203281 0.128121 0.110565 -0.142349 0.00000 -8.96315277e-01 -1.56085000e+00 -3.40260769e-01 2.79636494e+02 -6.36932826e+00 1.48929951e+02 1.53864687e+01 9.91950280e+00 7.65651776e+01 -47.8927 -8.8863 -3.1204 -0.0007 -0.0007 -0.0005 5.0964 24.3773 30.5475 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 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 -47.8299 24.3679 30.5286 61.5060 82.4392 92.6551 155.8959 182.4385 203.0357 239.3525 254.2741 296.5656 350.6415 368.1118 380.2494 425.4509 434.7614 441.5286 493.2201 557.7987 566.3492 612.6123 622.8623 680.4066 719.7003 766.1070 768.9033 791.8226 805.1034 843.5215 890.4161 910.0001 931.4465 932.6462 943.8616 974.4519 980.6115 995.5613 1057.3546 1064.9587 1085.7648 1120.4006 1126.2770 1166.8322 1197.7478 1214.1138 1254.9563 1261.8863 1272.4470 1302.6338 1345.4153 1357.8015 1366.0664 1391.9716 1448.7971 1453.4843 1459.0310 1472.2321 1485.8875 1499.2864 1573.9885 1607.1180 1624.7845 2195.0518 2977.0459 3001.6570 3011.9345 3024.9256 3060.0974 3092.1958 3095.8492 3135.9845 3181.4759 3187.4173 3408.8221 2.3269 6.4843 7.8213 2.7206 6.4592 4.2728 7.1445 2.2384 7.0092 5.9534 3.7079 6.1655 5.5777 4.1345 3.7570 3.7193 2.6188 1.9087 6.9841 6.2232 3.5005 4.2378 5.5175 9.5719 4.1659 1.9044 2.4586 5.4115 1.3611 10.7641 1.3643 1.4940 1.5404 3.0541 4.5810 3.2570 3.9866 4.0069 3.8028 1.4625 2.0033 1.0412 1.6282 2.3736 2.0635 1.3382 1.7118 2.1298 1.3337 1.1439 1.6892 1.2570 1.2804 3.1821 1.0946 3.6007 1.1528 2.0663 1.2209 1.9083 6.9491 7.7359 7.9592 12.4115 1.0865 1.0589 1.0542 1.0596 1.1013 1.1179 1.1062 1.0896 1.0952 1.0933 1.0758 0.0031 0.0023 0.0043 0.0061 0.0259 0.0216 0.1023 0.0439 0.1702 0.2010 0.1412 0.3195 0.4040 0.3301 0.3201 0.3967 0.2916 0.2192 1.0010 1.1408 0.6615 0.9370 1.2612 2.6109 1.2713 0.6585 0.8564 1.9991 0.5198 4.5125 0.6373 0.7289 0.7874 1.5652 2.4045 1.8221 2.2586 2.3399 2.5050 0.9772 1.3914 0.7701 1.2169 1.9040 1.7441 1.1623 1.5884 1.9982 1.2723 1.1437 1.8016 1.3654 1.4078 3.6327 1.3537 4.4818 1.4459 2.6387 1.5882 2.5274 10.1434 11.7721 12.3797 35.2342 5.6735 5.6211 5.6349 5.7126 6.0759 6.2978 6.2463 6.3132 6.5313 6.5444 7.3650 16.3330 0.9242 0.3165 6.0276 1.3001 3.3412 9.9309 54.6941 2.4236 11.7052 0.3671 0.9891 0.6573 0.1158 1.3019 10.4517 80.6753 33.9731 8.2007 6.5447 60.1824 12.1085 5.0456 0.4936 2.8559 2.1602 14.8949 13.7889 34.9162 19.4907 0.3505 61.3061 10.7463 8.2000 1.1989 18.9215 146.0524 7.6269 8.1311 4.7330 15.7641 0.4010 75.0360 212.6703 76.9603 21.2503 81.8237 171.6016 28.6790 14.5034 65.1896 23.1439 3.4048 12.7380 4.2056 76.9292 22.9628 156.3162 18.0452 18.5428 71.7612 12.0650 0.4327 32.4123 66.1689 3.8302 139.0433 45.4936 0.7364 33.4477 14.6495 12.2908 7.3115 2.0127 3.0469 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.15 -0.02 -0.02 0.12 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.05 -0.24 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.05 0.37 -0.21 -0.52 -0.17 0.40 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