Gaussian 09 GINC-KIMIK2019 CBGUSER 000272939 EM64L-G09RevD.01 13-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 210.12529999999992 0 1 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-490.inp" -scrdir="/scratch/" chk=000272939.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 000272939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 7 10 5 5 7 12 8 14 16 9 11 12 11 17 13 14 18 19 15 20 21 16 22 23 1.3607 1.414 1.2192 1.22 1.3686 1.352 1.4656 1.3542 1.3595 1.4181 1.4137 1.4129 1.3841 1.0896 1.3963 1.4098 1.0981 1.1045 1.3974 1.0904 1.0959 1.4063 1.0892 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 3 14 1 1 4 5 5 11 7 7 11 1 1 13 8 8 9 4 4 8 10 10 15 6 6 10 13 13 16 6 6 15 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 12 3 8 8 16 4 9 9 11 12 12 11 17 17 13 14 14 9 18 18 8 19 19 15 20 20 10 21 21 16 22 22 15 23 23 120.5689 117.3837 125.1859 117.5795 117.2346 118.3969 120.5549 114.9372 124.5072 120.0899 119.9477 119.9624 117.295 120.1544 122.5503 123.6637 114.4189 121.6203 119.1705 119.4332 121.3963 121.6785 117.1729 121.1486 117.0713 121.3323 121.5908 120.6125 117.7357 121.6499 119.1876 120.3957 120.4164 123.1096 115.6946 121.1956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 12 12 7 7 2 2 3 3 16 16 14 14 1 1 4 4 5 5 12 12 5 5 11 11 7 7 17 17 1 1 14 14 1 1 13 13 10 10 20 20 13 13 22 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 7 7 10 10 7 7 12 12 8 8 8 8 14 14 16 16 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 9 13 14 1 9 8 19 11 12 11 12 10 21 15 23 11 17 11 17 9 18 9 18 4 19 4 19 8 18 8 18 15 20 15 20 6 21 6 21 16 22 16 22 6 23 6 23 -1.0655 178.6614 55.8333 -130.3499 179.0651 -0.6344 0.4062 -179.6539 -0.3062 179.7281 179.617 -0.3487 -0.4684 -179.9761 0.2704 -179.6242 -179.2228 0.5915 0.4917 -179.6939 179.9548 -0.0208 -0.0795 179.9449 179.8976 -0.0399 -0.0681 179.9944 -0.1153 179.8599 -179.9248 0.0503 173.1244 -7.7202 -0.2622 178.8932 -173.4758 6.0123 0.4813 179.9694 0.058 179.8583 -179.0951 0.7052 -0.0641 179.8249 -179.8643 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5367 LenP2D= 18320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.17D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00711 0.00869 0.01595 0.01933 0.02011 0.02028 0.02043 0.02065 0.02073 0.02085 0.02123 0.02137 0.02162 0.02223 0.02228 0.02476 0.02619 0.04274 0.10380 0.15193 0.15763 0.15962 0.15977 0.16011 0.16097 0.16123 0.18748 0.20448 0.21815 0.22771 0.23201 0.24120 0.24260 0.24945 0.25052 0.25204 0.26915 0.29753 0.33347 0.33923 0.34015 0.34153 0.34752 0.34883 0.35058 0.38061 0.40069 0.40999 0.42439 0.42941 0.43861 0.44411 0.45277 0.47331 0.49244 0.50019 0.51748 0.53339 0.55221 0.66117 0.78503 0.95573 RFO step: Lambda=-1.78077641D-07. 1 2 3 0.00131071 0.00000298 0.00000000 0.00000058 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.61364 2.68701 2.44338 2.44224 2.56656 2.57167 2.78339 2.56840 2.58690 2.69351 2.68181 2.66478 2.64316 2.06329 2.67144 2.68002 2.06496 2.06606 2.67303 2.05854 2.06961 2.66785 2.06838 2.06939 2.23331 2.05475 2.17094 2.05409 2.05816 2.05038 2.12348 1.99605 2.16365 2.09229 2.09353 2.09736 2.06038 2.08720 2.13561 2.22303 1.96761 2.09254 2.06216 2.08971 2.13131 2.12807 2.05113 2.10399 2.04240 2.10572 2.13506 2.14385 2.04969 2.08965 2.09191 2.09378 2.09750 2.14529 2.02214 2.11575 0.00262 -3.13937 -0.01343 3.13022 -3.14156 0.00047 -0.00033 3.14153 0.00066 -3.14095 -3.14080 0.00078 -0.00003 3.14146 0.00004 3.14134 3.14157 0.00015 -0.00044 3.14133 3.14145 -0.00024 -0.00012 3.14137 -3.14141 -0.00010 0.00017 3.14148 0.00024 -3.14125 -3.14153 0.00016 -3.13952 0.00339 -0.00012 -3.14040 3.13977 -0.00172 0.00007 -3.14142 0.00013 3.14149 3.14038 -0.00143 -0.00010 -3.14138 -3.14146 0.00044 -0.00012 -0.00016 -0.00010 -0.00008 0.00005 0.00005 0.00005 -0.00006 0.00007 -0.00002 -0.00005 -0.00002 0.00004 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00007 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00021 -0.00013 -0.00008 -0.00008 0.00015 0.00002 0.00030 -0.00006 0.00005 0.00001 -0.00013 -0.00010 0.00005 -0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00009 -0.00001 0.00000 0.00011 -0.00001 0.00006 -0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00012 -0.00014 0.00026 0.00005 0.00000 -0.00005 0.00000 -0.00007 0.00008 -0.00016 0.00008 0.00008 -0.00012 0.00011 0.00001 -0.00008 -0.00011 0.00019 -0.00004 0.00009 -0.00005 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00164 -0.00142 0.00280 0.00211 0.00012 -0.00013 0.00004 0.00013 -0.00009 -0.00009 -0.00042 -0.00042 0.00017 0.00014 0.00017 0.00002 -0.00014 -0.00016 0.00009 0.00006 -0.00012 -0.00003 -0.00012 -0.00003 0.00008 -0.00001 0.00008 -0.00001 0.00004 -0.00006 0.00006 -0.00003 -0.00049 -0.00049 0.00024 0.00024 0.00025 0.00028 -0.00038 -0.00035 0.00008 0.00013 0.00007 0.00012 -0.00029 -0.00014 -0.00034 -0.00019 -0.00011 -0.00018 -0.00012 -0.00010 0.00003 0.00006 0.00001 -0.00007 0.00007 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00012 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00007 -0.00008 -0.00004 0.00001 0.00003 0.00003 -0.00014 0.00012 0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00009 0.00004 0.00006 0.00005 -0.00012 -0.00002 -0.00001 0.00003 0.00007 -0.00008 0.00000 0.00005 -0.00003 -0.00001 0.00006 0.00001 -0.00006 0.00006 -0.00004 -0.00002 -0.00008 -0.00005 0.00013 -0.00160 -0.00116 0.00019 0.00084 0.00032 -0.00016 0.00022 -0.00015 0.00032 0.00033 0.00049 0.00050 -0.00017 -0.00016 -0.00032 0.00012 -0.00040 -0.00035 0.00005 0.00010 0.00007 0.00002 0.00006 0.00000 -0.00019 0.00019 -0.00018 0.00021 0.00000 0.00006 -0.00005 0.00001 0.00058 0.00000 -0.00011 -0.00069 -0.00021 -0.00022 0.00038 0.00037 -0.00035 -0.00009 0.00025 0.00051 0.00059 0.00012 0.00033 -0.00014 -0.00032 -0.00031 -0.00020 -0.00018 0.00018 0.00008 0.00031 -0.00012 0.00011 -0.00002 -0.00014 -0.00007 0.00007 -0.00001 -0.00008 0.00015 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00016 -0.00001 0.00000 0.00018 -0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00009 -0.00001 -0.00007 -0.00016 0.00023 0.00010 -0.00009 -0.00001 0.00006 -0.00002 -0.00004 -0.00018 0.00007 0.00011 -0.00005 0.00003 0.00002 -0.00003 -0.00014 0.00017 0.00002 0.00009 -0.00011 0.00012 -0.00010 -0.00001 -0.00008 -0.00003 0.00010 -0.00324 -0.00258 0.00299 0.00295 0.00044 -0.00029 0.00026 -0.00002 0.00023 0.00025 0.00007 0.00008 0.00000 -0.00002 -0.00015 0.00014 -0.00054 -0.00052 0.00014 0.00016 -0.00004 -0.00001 -0.00006 -0.00003 -0.00011 0.00018 -0.00009 0.00020 0.00004 0.00000 0.00002 -0.00002 0.00009 -0.00048 0.00013 -0.00045 0.00004 0.00006 0.00000 0.00002 -0.00027 0.00004 0.00032 0.00063 0.00029 -0.00001 -0.00002 -0.00032 2.61332 2.68670 2.44318 2.44206 2.56674 2.57175 2.78370 2.56828 2.58701 2.69349 2.68167 2.66472 2.64323 2.06328 2.67136 2.68017 2.06493 2.06606 2.67302 2.05853 2.06963 2.66769 2.06837 2.06938 2.23349 2.05466 2.17096 2.05408 2.05815 2.05039 2.12340 1.99615 2.16364 2.09222 2.09338 2.09759 2.06048 2.08711 2.13560 2.22309 1.96759 2.09250 2.06199 2.08978 2.13141 2.12802 2.05116 2.10400 2.04237 2.10558 2.13523 2.14386 2.04978 2.08954 2.09203 2.09367 2.09748 2.14522 2.02212 2.11585 -0.00062 3.14123 -0.01044 3.13318 -3.14112 0.00019 -0.00007 3.14151 0.00089 -3.14070 -3.14073 0.00086 -0.00003 3.14145 -0.00011 3.14148 3.14103 -0.00037 -0.00030 3.14149 3.14141 -0.00025 -0.00018 3.14134 -3.14152 0.00008 0.00007 -3.14151 0.00028 -3.14124 -3.14152 0.00014 -3.13942 0.00290 0.00002 -3.14084 3.13981 -0.00166 0.00007 -3.14140 -0.00014 3.14153 3.14070 -0.00081 0.00020 -3.14139 -3.14148 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000032 0.004271 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.163553e-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 1 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 7 10 5 5 7 12 8 14 16 9 11 12 11 17 13 14 18 19 15 20 21 16 22 23 1.3831 1.4219 1.293 1.2924 1.3582 1.3609 1.4729 1.3591 1.3689 1.4253 1.4192 1.4101 1.3987 1.0918 1.4137 1.4182 1.0927 1.0933 1.4145 1.0893 1.0952 1.4118 1.0945 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 7 7 2 2 3 14 1 1 4 5 5 11 7 7 11 1 1 13 8 8 9 4 4 8 10 10 15 6 6 10 13 13 16 6 6 15 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 12 3 8 8 16 4 9 9 11 12 12 11 17 17 13 14 14 9 18 18 8 19 19 15 20 20 10 21 21 16 22 22 15 23 23 127.9591 117.7286 124.3858 117.6905 117.9237 117.4782 121.6666 114.3654 123.968 119.8796 119.9506 120.1698 118.0511 119.5876 122.3614 127.3704 112.7356 119.8939 118.1533 119.7318 122.1149 121.9292 117.5211 120.5496 117.0209 120.6491 122.3299 122.8333 117.4386 119.7281 119.8577 119.9647 120.1777 122.9161 115.8603 121.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 12 12 7 7 2 2 3 3 16 16 14 14 1 1 4 4 5 5 12 12 5 5 11 11 7 7 17 17 1 1 14 14 1 1 13 13 10 10 20 20 13 13 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 7 7 10 10 7 7 12 12 8 8 8 8 14 14 16 16 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 9 13 14 1 9 8 19 11 12 11 12 10 21 15 23 11 17 11 17 9 18 9 18 4 19 4 19 8 18 8 18 15 20 15 20 6 21 6 21 16 22 16 22 6 23 6 0.1501 180.1272 -0.7696 179.3484 -179.998 0.0272 -0.0189 179.9965 0.0378 -179.9632 -179.9544 0.0446 -0.0017 179.9926 0.0025 179.9856 179.9984 0.0086 -0.0251 179.9851 179.9921 -0.0137 -0.007 179.9873 -179.9895 -0.0055 0.0095 -180.0064 0.0139 -179.9802 -179.9966 0.0093 -179.8811 0.1941 -0.0066 -179.9314 179.8958 -0.0984 0.004 -179.9902 0.0073 179.9943 179.9308 -0.0822 -0.0055 -179.9877 -179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.12529999999992 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214012 0.000000 6.196423 2.165418 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13224 0.85940 0.94197 0.89526 0.98550 1.20369 1.28196 0.13517 0.38284 0.44457 1.13260 0.85893 0.98194 0.90945 1.11460 1.17320 1.06250 0.27617 0.32825 0.34808 1.13260 0.85893 0.98209 0.91130 1.37827 0.93973 1.03139 0.43197 0.18989 0.32939 1.15970 0.83034 0.88371 0.74069 1.07851 0.98000 0.88634 0.14282 0.05481 0.27885 1.15948 0.83052 0.90072 0.55591 1.02145 0.98126 0.98785 0.16397 0.08827 0.26129 1.15977 0.83035 0.89378 0.72514 1.02765 0.84172 1.05347 0.12337 0.18260 0.15252 1.17443 0.81410 0.78833 0.27136 0.82523 0.88836 0.81188 0.02602 0.09448 0.17889 1.17431 0.81404 0.76420 0.35370 0.81247 0.91825 0.87439 -0.06229 -0.13736 0.18458 1.17431 0.81411 0.75257 0.52876 0.90796 0.93064 0.80555 -0.02448 0.18145 0.22044 1.17441 0.81401 0.77673 0.30750 0.78104 0.82048 0.94903 -0.04552 0.11165 -0.08114 1.17440 0.81408 0.76207 0.52062 0.96586 0.90036 0.74658 0.09031 0.06946 0.18356 1.17442 0.81406 0.76856 0.54653 0.86669 0.95195 0.76286 0.18005 0.15300 0.18262 1.17437 0.81410 0.76231 0.48132 0.92386 0.79744 0.90779 0.07415 0.15686 0.14920 1.17438 0.81410 0.76373 0.53821 0.85442 0.80887 0.93773 0.15105 0.21198 0.18727 1.17438 0.81411 0.75892 0.50650 0.89232 0.80348 0.92823 -0.02634 0.21045 0.11518 1.17442 0.81421 0.76844 0.49828 0.93746 0.79453 0.85570 0.16573 0.19171 0.12330 0.50905 0.21478 0.50395 0.20173 0.50301 0.20460 0.51130 0.21546 0.51147 0.22055 0.51471 0.24543 0.51454 0.23761 -1.9076 -1.8772 -1.3186 2.9835 -118.4090 -90.0997 -87.0929 -11.0379 12.3423 -3.0606 -19.8751 8.4342 11.4410 -11.0379 12.3423 -3.0606 -101.9631 -12.6265 2.1587 -0.0642 -11.8545 -34.1632 4.2461 -0.1190 9.9525 13.6775 -6291.5791 -545.1376 -337.4618 -325.8496 330.0801 -117.9881 99.3385 59.1745 94.5622 -1016.6166 -964.9580 -147.3093 16.4461 39.9058 -27.8604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305838 0.000000 6.294400 2.286809 0.000000 2.393701 4.790362 4.144139 0.000000 5.592472 1.292979 1.292378 3.757675 0.000000 3.651653 9.886733 9.516643 5.373473 9.041356 0.000000 1.383079 4.966639 4.928998 1.358166 4.210989 4.924263 0.000000 4.119623 2.368800 2.371189 2.422870 1.472905 7.595716 2.738591 0.000000 2.360317 4.179033 4.788445 2.457530 3.770154 6.003052 1.425342 2.417335 0.000000 1.421904 7.461599 7.109968 2.970899 6.602580 2.439014 2.520720 5.157689 3.735246 0.000000 3.641912 2.782059 3.658584 2.843993 2.503221 7.287714 2.421364 1.419153 1.398701 4.928252 0.000000 3.613477 3.649294 2.783285 1.360870 2.496368 6.734005 2.327345 1.410142 2.787828 4.328747 2.452339 0.000000 2.541730 7.715907 6.935538 2.933016 6.683555 2.860915 3.130890 5.347307 4.531088 1.413668 5.487535 4.218778 0.000000 2.364705 8.662135 8.475657 4.358169 7.891921 1.359141 3.702592 6.426430 4.685032 1.418207 6.003177 5.705384 2.451164 0.000000 3.772967 9.106601 8.207985 4.316305 8.042847 2.442835 4.527602 6.738446 5.908702 2.411683 6.900212 5.556074 1.414506 2.763296 0.000000 4.168497 10.064324 9.380552 5.330889 9.087643 1.368929 5.229196 7.707595 6.494054 2.759821 7.650548 6.649095 2.445866 2.331995 1.411766 0.000000 2.553975 4.883586 5.784058 3.424259 4.683411 5.977699 2.181867 3.429451 1.091847 3.969797 2.187086 3.877841 5.021203 4.619624 6.316506 6.681961 0.000000 4.541897 2.453792 3.996592 3.936293 2.714770 8.188189 3.433555 2.178580 2.185285 5.892163 1.092728 3.439171 6.542082 6.868484 7.950210 8.640507 2.564036 0.000000 4.491733 4.003245 2.469508 2.102926 2.721860 7.286128 3.310083 2.179702 3.881086 4.976294 3.446687 1.093311 4.567743 6.390069 5.778127 7.006341 4.970745 4.346528 0.000000 2.838596 7.006594 6.009601 2.261970 5.891024 3.950147 2.915988 4.656266 4.333403 2.180637 5.048881 3.394787 1.089333 3.443031 2.198993 3.448174 5.033407 6.137081 3.582793 0.000000 2.536561 8.734036 8.830570 4.841163 8.105262 2.102029 3.912811 6.634098 4.595616 2.179721 5.981907 6.127078 3.441590 1.095193 3.858463 3.317822 4.276294 6.720770 6.936372 4.347553 0.000000 4.699389 9.541496 8.399167 4.803075 8.399435 3.422319 5.266211 7.198375 6.683405 3.413410 7.545856 5.908082 2.178401 3.857200 1.094541 2.178217 7.199396 8.623289 5.930390 2.543913 4.952229 0.000000 5.259773 11.127788 10.364878 6.369363 10.125916 2.093054 6.320024 8.765082 7.589005 3.854370 8.741235 7.665524 3.446932 3.304638 2.189766 1.095071 7.761909 9.734846 7.954216 4.371795 4.187495 2.529654 0.000000 1.9332089 0.2135084 0.1922744 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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5314 LenP2D= 18066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.809383937013 -773.798549596895 0.010834340118 -774.082954356360 -0.284404759466 -774.091948714013 -0.008994357653 -774.100808582263 -0.008859868250 -774.102417238010 -0.001608655747 -774.103316651286 -0.000899413277 -774.103446942616 -0.000130291330 -774.103451256368 -0.000004313751 -774.103453094176 -0.000001837809 -774.103403930259 0.000049163917 -774.103404149876 -0.000000219617 -774.103404075937 0.000000073939 -774.103404199948 -0.000000124011 -774.103404208617 -0.000000008669 -774.103404209680 -0.000000001063 -774.103404209822 -0.000000000142 -774.103404209843 -0.000000000021 -774.103404209837 0.000000000005 -774.103404210 19 7.714603511433e+02 -3.780882907149e+03 1.248729529391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50516943e-01 -7.38535433e-01 -5.18781437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008218761 -0.003854543 0.001122759 0.075224306 -0.060242259 0.025145469 0.007435464 0.091781029 -0.035221774 -0.006948344 -0.010387913 0.004624232 -0.065368128 -0.024522274 0.007656829 -0.008398557 0.001709883 0.008091660 0.017209834 0.008489928 -0.005132863 -0.015991215 -0.002054781 0.000658545 -0.007607645 -0.001310688 0.000285597 -0.003388118 -0.007406655 0.012070073 0.018098006 -0.001314390 0.000837229 0.006446760 0.006528517 -0.002367692 0.006789261 -0.001284529 -0.005891802 -0.000994016 0.001261252 -0.005077566 -0.005832891 0.005563715 -0.004812865 -0.007057979 0.002557395 0.000969976 -0.000929140 -0.001123615 0.000504163 -0.001935606 0.002374392 -0.000926971 0.000324947 -0.006745410 0.002639141 0.000412487 -0.000730192 -0.000535707 0.000942273 -0.000242596 -0.001480744 -0.001295619 0.001649375 -0.002720115 0.001082682 -0.000695640 -0.000437575 0.091781029 0.019655928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.119521435468 -774.119627645669 -0.000106210201 -774.119628351696 -0.000000706027 -774.119606690186 0.000021661510 -774.119600402265 0.000006287921 -774.119607156716 -0.000006754451 -774.119607347037 -0.000000190321 -774.119607448566 -0.000000101530 -774.119607456114 -0.000000007548 -774.119607456237 -0.000000000123 -774.119607456310 -0.000000000073 -774.119607456315 -0.000000000005 -774.119607456 12 7.707347414550e+02 -3.745964837175e+03 1.231750442397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 -18.853477 -18.813948 -18.813617 -14.226483 -14.049312 -14.018084 -10.048934 -10.003067 -9.997198 -9.991517 -9.971652 -9.962356 -9.955598 -9.950829 -9.939534 -9.936202 -1.123042 -1.040169 -0.967902 -0.918783 -0.883380 -0.802638 -0.772836 -0.746977 -0.720321 -0.674691 -0.638144 -0.607781 -0.590989 -0.571921 -0.533784 -0.513347 -0.499720 -0.484460 -0.478639 -0.461391 -0.451196 -0.444725 -0.441861 -0.424404 -0.414023 -0.400262 -0.387344 -0.381717 -0.364977 -0.353298 -0.335128 -0.308024 -0.287270 -0.280484 -0.275716 -0.271873 -0.257278 -0.252300 -0.235767 -0.218046 -0.153499 -0.104709 -0.080705 -0.073340 -0.052983 0.030546 0.041390 0.048600 0.069495 0.089116 0.095083 0.106685 0.118276 0.124143 0.126717 0.135348 0.141278 0.150954 0.165134 0.170091 0.184725 0.205334 0.217305 0.222331 0.231879 0.241786 0.246418 0.249136 0.264201 0.279531 0.284642 0.286699 0.288055 0.300061 0.306638 0.311954 0.324221 0.327604 0.332279 0.341171 0.349231 0.357584 0.366083 0.367822 0.376563 0.377500 0.386368 0.407369 0.408099 0.427486 0.438264 0.439016 0.449233 0.505617 0.513662 0.518640 0.525213 0.536743 0.551569 0.558453 0.573762 0.597313 0.600836 0.606308 0.621167 0.629507 0.638317 0.649094 0.654175 0.663981 0.715960 0.736933 0.756024 0.772491 0.794255 0.801014 0.833293 0.854048 0.875089 0.893033 0.897453 0.905562 0.917248 0.954230 0.965097 0.970489 0.993548 1.029190 1.119680 1.157402 1.170926 1.200580 1.280303 1.296334 1.308150 1.366759 1.381166 1.448131 1.465565 1.527264 1.711775 1.746230 22.249191 22.287863 22.428526 22.482290 22.529607 22.562407 22.586628 22.609026 22.678390 22.694489 31.332824 31.490256 31.494212 41.434241 41.501308 41.536646 29.114861 29.116895 29.116906 22.046802 22.045039 22.046737 15.956916 15.956838 15.953992 15.954437 15.954703 15.954110 15.954167 15.955820 15.954463 15.954978 2.491787 2.544676 2.813652 1.925152 1.848486 1.878835 1.810528 1.777070 1.784374 2.059147 1.702653 1.821012 1.679310 1.755078 1.664707 1.833573 2.055685 1.673358 1.213603 1.646428 2.129308 1.574348 1.448080 1.563757 1.362707 1.476540 1.220064 1.445580 1.601952 1.453400 2.129751 1.356119 1.402997 2.412899 2.251849 1.286747 2.102986 2.560527 1.660891 1.910093 2.472336 1.610064 1.767177 1.662311 1.885163 2.534917 2.785172 2.058440 1.947909 1.866167 2.050794 1.417770 1.609686 1.547400 1.779772 1.522592 1.785009 1.976824 1.340366 2.438513 1.805139 1.263467 1.232833 1.843899 2.219170 1.441165 1.306141 1.300848 1.199455 1.680961 1.319732 1.333757 2.119092 1.310010 2.229661 1.331276 1.728915 1.428114 1.704454 2.026197 2.144612 1.411118 2.252021 2.260818 1.522780 2.314802 2.170523 1.541854 2.534989 2.613357 1.520416 2.047614 2.324324 2.386679 2.040323 2.499595 3.055719 2.202699 2.650071 2.479073 3.053391 2.556990 2.093306 1.954080 2.544273 2.102376 2.450671 1.981838 2.365616 2.610085 2.402984 2.491942 2.634060 2.444514 2.359059 2.407694 2.441788 2.681655 2.610512 2.709559 2.799443 2.742465 2.620847 2.962992 2.781764 2.817770 2.935217 2.905139 2.741865 2.680172 2.735762 2.795821 3.101220 2.824385 3.010096 3.864270 3.112243 3.700869 3.702486 4.883945 5.357644 5.356893 57.406665 57.406987 57.407760 57.407354 57.399210 57.400336 57.396176 57.393955 57.387261 57.386598 80.066508 80.070058 80.071117 105.851817 105.843028 105.838944 7.707347414550D+02 PT3862.500S 2018-03-13T23:07:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N C C C C C C C C C C H H H H H H H -0.262597 -0.185719 -0.185560 -0.035779 0.049279 0.009649 0.126915 0.303713 -0.291303 0.391800 -0.227287 -0.400737 -0.241411 -0.441730 -0.177240 -0.323780 0.276164 0.294317 0.292387 0.273240 0.267971 0.239855 0.247853 0.00000 -14.01808 -10.04893 -10.00307 -9.99720 -9.99152 -9.97165 -9.96236 -9.95560 -9.95083 -9.93953 -9.93620 -1.12304 -1.04017 -0.96790 -0.91878 -0.88338 -0.80264 -0.77284 -0.74698 -0.72032 -0.67469 -0.63814 -0.60778 -0.59099 -0.57192 -0.53378 -0.51335 -0.49972 -0.48446 -0.47864 -0.46139 -0.45120 -0.44473 -0.44186 -0.42440 -0.41402 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13223 0.85945 0.94032 0.89021 0.97742 1.24763 1.23759 0.13403 0.43514 0.41928 1.13277 0.85882 0.99190 0.93387 1.11036 1.08853 1.08383 0.31093 0.35991 0.33527 1.13277 0.85881 0.99206 0.93451 1.36474 0.97435 0.94353 0.44825 0.29718 0.25894 1.15968 0.83035 0.88206 0.74588 1.05965 0.92114 0.96924 0.13825 0.20023 0.16158 1.15965 0.83047 0.89377 0.64799 0.99421 0.96154 0.95595 0.16028 0.21388 0.15005 1.15982 0.83030 0.89645 0.74086 1.06997 0.90323 0.93447 0.13005 0.20219 0.12891 1.17444 0.81411 0.78571 0.27796 0.80694 0.84030 0.87040 0.02006 0.12814 0.10185 1.17434 0.81406 0.76558 0.35309 0.80050 0.88515 0.90735 -0.08772 0.06943 -0.03251 1.17434 0.81412 0.75415 0.54066 0.90462 0.84380 0.88043 -0.01651 0.21035 0.19409 1.17445 0.81403 0.77418 0.32214 0.76860 0.87777 0.88637 -0.08951 0.09175 0.03246 1.17442 0.81409 0.76282 0.52599 0.95840 0.79764 0.84819 0.08805 0.14367 0.11842 1.17441 0.81405 0.76982 0.53609 0.86238 0.83086 0.88997 0.17892 0.17214 0.16427 1.17439 0.81411 0.76105 0.50598 0.96311 0.81210 0.84344 0.04887 0.17804 0.13376 1.17438 0.81410 0.76246 0.54864 0.86609 0.84427 0.88648 0.14776 0.20485 0.19681 1.17441 0.81411 0.75703 0.53055 0.90958 0.82911 0.87133 -0.07643 0.19546 0.17773 1.17443 0.81421 0.76874 0.50042 0.96475 0.79674 0.82030 0.16074 0.17606 0.14908 0.50774 0.21461 0.50476 0.19553 0.50715 0.19426 0.50400 0.17196 0.51224 0.21996 0.51242 0.25226 0.51516 0.23610 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 O O O N N N C C C C C C C C C C H H H H H H H -0.273286 -0.206189 -0.205146 -0.068072 0.032212 0.003749 0.180093 0.350725 -0.300048 0.347760 -0.231689 -0.392903 -0.234853 -0.445858 -0.182876 -0.325473 0.277653 0.299720 0.298584 0.324044 0.267793 0.235322 0.248739 0.00000 -7.62100084e-01 -1.31433162e-01 1.16271451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9371 -0.3341 0.2955 1.9878 -124.1431 -90.6140 -87.1009 -12.5574 13.2298 -3.5669 -23.5238 10.0054 13.5184 -12.5574 13.2298 -3.5669 -112.8721 6.4748 24.5811 5.2034 12.4078 -12.7789 -5.2865 -1.3398 11.8730 12.2381 -7024.9874 -379.1176 -488.4645 -524.1419 325.1049 -194.5087 152.9940 12.7051 135.0325 -1084.9337 -1054.2073 -127.2791 66.8879 18.7578 -98.6374 0 -774.1196075 6.122E-9 6.08E-5 -17.489341,7.438743,10.050598,-9.3361257,9.8360576,-2.6519106 C01 [X(C10H7N3O3)] -0.7621001 -0.1314332 0.1162715 @ -0.000029277 0.000042182 -0.000147711 -0.000066230 0.000037064 -0.000065466 -0.000000271 -0.000050414 0.000065257 -0.000071060 0.000007959 -0.000060672 0.000108020 0.000018760 -0.000015795 0.000072296 -0.000037586 0.000071159 -0.000077059 -0.000035808 0.000155834 -0.000142767 -0.000064430 0.000070273 -0.000046458 0.000017319 -0.000029491 0.000196285 0.000002735 0.000027895 0.000111230 0.000016419 -0.000011324 0.000092479 0.000013882 -0.000028853 -0.000016801 -0.000039820 -0.000019313 -0.000132109 0.000013094 0.000001586 -0.000038631 -0.000030389 0.000085984 0.000029659 0.000076870 -0.000129851 -0.000004456 0.000002957 -0.000004914 -0.000009100 0.000001301 -0.000008524 -0.000000423 -0.000002193 -0.000000626 0.000006925 0.000016516 0.000024888 0.000011772 0.000000294 0.000006115 0.000009588 -0.000007735 -0.000002132 -0.000003611 0.000001025 0.000015681 210.12529999999992 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272939 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1691.inp" -scrdir="/scratch/" chk=000272939-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 000272939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000065 0.022811 0.007977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.047462e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.3600421161 174 412 174 56 56 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 23 23 23 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 0 210.12529999999992 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305838 0.000000 6.294401 2.286809 0.000000 2.393701 4.790362 4.144140 0.000000 5.592472 1.292979 1.292379 3.757676 0.000000 3.651653 9.886733 9.516644 5.373473 9.041356 0.000000 1.383079 4.966640 4.928999 1.358166 4.210989 4.924262 0.000000 4.119623 2.368800 2.371190 2.422870 1.472906 7.595715 2.738591 0.000000 2.360317 4.179032 4.788445 2.457530 3.770154 6.003052 1.425343 2.417334 0.000000 1.421903 7.461599 7.109968 2.970899 6.602580 2.439014 2.520719 5.157689 3.735246 0.000000 3.641912 2.782059 3.658584 2.843993 2.503221 7.287714 2.421364 1.419153 1.398700 4.928251 0.000000 3.613478 3.649294 2.783285 1.360871 2.496368 6.734006 2.327346 1.410142 2.787829 4.328748 2.452340 0.000000 2.541730 7.715907 6.935539 2.933016 6.683555 2.860915 3.130890 5.347307 4.531089 1.413668 5.487535 4.218779 0.000000 2.364705 8.662135 8.475658 4.358168 7.891921 1.359141 3.702591 6.426430 4.685032 1.418207 6.003177 5.705384 2.451164 0.000000 3.772967 9.106601 8.207986 4.316305 8.042847 2.442835 4.527602 6.738446 5.908703 2.411684 6.900212 5.556075 1.414506 2.763296 0.000000 4.168497 10.064324 9.380552 5.330888 9.087642 1.368929 5.229196 7.707594 6.494055 2.759821 7.650548 6.649096 2.445865 2.331995 1.411765 0.000000 2.553975 4.883586 5.784058 3.424259 4.683411 5.977699 2.181867 3.429451 1.091847 3.969796 2.187086 3.877842 5.021203 4.619623 6.316506 6.681960 0.000000 4.541897 2.453792 3.996592 3.936293 2.714770 8.188190 3.433556 2.178581 2.185285 5.892163 1.092729 3.439172 6.542083 6.868484 7.950211 8.640507 2.564036 0.000000 4.491733 4.003244 2.469508 2.102927 2.721860 7.286128 3.310083 2.179702 3.881086 4.976294 3.446687 1.093310 4.567744 6.390069 5.778127 7.006341 4.970744 4.346528 0.000000 2.838597 7.006594 6.009602 2.261970 5.891025 3.950147 2.915988 4.656266 4.333403 2.180638 5.048881 3.394787 1.089334 3.443031 2.198993 3.448174 5.033407 6.137082 3.582793 0.000000 2.536561 8.734036 8.830570 4.841162 8.105261 2.102029 3.912811 6.634097 4.595616 2.179721 5.981906 6.127079 3.441590 1.095193 3.858463 3.317823 4.276294 6.720770 6.936371 4.347553 0.000000 4.699389 9.541496 8.399167 4.803074 8.399435 3.422319 5.266210 7.198375 6.683405 3.413410 7.545855 5.908083 2.178400 3.857200 1.094541 2.178216 7.199395 8.623289 5.930390 2.543912 4.952229 0.000000 5.259773 11.127788 10.364879 6.369363 10.125916 2.093054 6.320024 8.765082 7.589005 3.854370 8.741235 7.665524 3.446932 3.304638 2.189766 1.095071 7.761909 9.734847 7.954216 4.371795 4.187495 2.529654 0.000000 C10H7N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:15,13,11,9,16,12,14,8,10,7,6,4,5,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1N2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;s1s4;s5;s7;s1;s8s9;s4s8;s10;s6s10;s13;s6s15;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9332088 0.2135084 0.1922744 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= 6105 NPrTT= 32235 LenC2= 5314 LenP2D= 18066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.805317082870 -773.816515575623 -0.011198492754 -767.112157549107 6.704358026516 -773.608216144880 -6.496058595773 -771.986616687057 1.621599457823 -774.102665381062 -2.116048694004 -774.110968226489 -0.008302845428 -774.114488783483 -0.003520556994 -774.118384746742 -0.003895963259 -774.119384428715 -0.000999681974 -774.119531454783 -0.000147026067 -774.119609085222 -0.000077630439 -774.119665546617 -0.000056461395 -774.119678578765 -0.000013032148 -774.119681556778 -0.000002978013 -774.119642196976 0.000039359802 -774.119642281702 -0.000000084726 -774.119642442128 -0.000000160425 -774.119642476960 -0.000000034832 -774.119642539651 -0.000000062691 -774.119642550205 -0.000000010554 -774.119642550422 -0.000000000217 -774.119642550459 -0.000000000037 -774.119642550457 0.000000000001 -774.119642550 24 7.707346085213e+02 -3.745964570670e+03 1.231750277482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594589. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.18D-15 1.39D-09 XBig12= 1.02D+03 2.54D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.18D-15 1.39D-09 XBig12= 5.10D+02 6.46D+00. 69 vectors produced by pass 2 Test12= 9.18D-15 1.39D-09 XBig12= 2.08D+00 1.39D-01. 69 vectors produced by pass 3 Test12= 9.18D-15 1.39D-09 XBig12= 1.87D-03 5.32D-03. 66 vectors produced by pass 4 Test12= 9.18D-15 1.39D-09 XBig12= 4.20D-07 8.19D-05. 21 vectors produced by pass 5 Test12= 9.18D-15 1.39D-09 XBig12= 4.55D-11 6.56D-07. 2 vectors produced by pass 6 Test12= 9.18D-15 1.39D-09 XBig12= 7.92D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.050 3.539 144.686 0.087 -0.069 52.124 548.161 3.616 379.550 0.255 -0.105 76.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1048.500S 2018-03-13T23:11:40.000+01:00 -18.85348 -18.81395 -18.81362 -14.22648 -14.04931 -14.01808 -10.04893 -10.00307 -9.99720 -9.99152 -9.97166 -9.96236 -9.95560 -9.95083 -9.93954 -9.93621 -1.12304 -1.04017 -0.96790 -0.91879 -0.88338 -0.80264 -0.77284 -0.74698 -0.72032 -0.67469 -0.63815 -0.60778 -0.59099 -0.57193 -0.53379 -0.51335 -0.49972 -0.48446 -0.47864 -0.46139 -0.45120 -0.44472 -0.44186 -0.42441 -0.41402 -0.40026 -0.38735 -0.38172 -0.36498 -0.35330 -0.33513 -0.30802 -0.28727 -0.28048 -0.27572 -0.27188 -0.25728 -0.25230 -0.23577 -0.21805 -0.15350 -0.10471 -0.08071 -0.07334 -0.05299 0.03054 0.04138 0.04860 0.06949 0.08911 0.09509 0.10668 0.11827 0.12414 0.12672 0.13534 0.14128 0.15095 0.16513 0.17010 0.18473 0.20531 0.21720 0.22230 0.23188 0.24178 0.24640 0.24914 0.26419 0.27954 0.28465 0.28673 0.28802 0.30006 0.30663 0.31193 0.32421 0.32760 0.33222 0.34117 0.34922 0.35759 0.36604 0.36778 0.37659 0.37751 0.38640 0.40738 0.40810 0.42749 0.43826 0.43900 0.44924 0.50563 0.51363 0.51862 0.52521 0.53675 0.55157 0.55844 0.57376 0.59732 0.60084 0.60633 0.62117 0.62951 0.63838 0.64910 0.65418 0.66398 0.71595 0.73692 0.75600 0.77246 0.79427 0.80103 0.83327 0.85404 0.87509 0.89305 0.89743 0.90556 0.91724 0.95422 0.96508 0.97043 0.99353 1.02918 1.11966 1.15738 1.17090 1.20054 1.28029 1.29632 1.30815 1.36680 1.38114 1.44811 1.46555 1.52728 1.71178 1.74623 22.24918 22.28786 22.42852 22.48229 22.52960 22.56240 22.58662 22.60902 22.67838 22.69448 31.33283 31.49026 31.49421 41.43424 41.50131 41.53665 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 O O O N N N C C C C C C C C C C H H H H H H H -0.273277 -0.206198 -0.205144 -0.068127 0.032191 0.003712 0.180311 0.350799 -0.299926 0.347582 -0.231805 -0.393020 -0.234931 -0.445815 -0.182932 -0.325394 0.277663 0.299757 0.298578 0.324103 0.267799 0.235331 0.248740 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 O N N N C C C C C C C C C C -0.273277 -0.206198 -0.205144 -0.068127 0.032191 0.003712 0.180311 0.350799 -0.022263 0.347582 0.067952 -0.094441 0.089172 -0.178015 0.052400 -0.076654 0.00000 7.70453767e-01 -1.34738452e-01 -1.01437609e-02 2.82049678e+02 3.53936355e+00 1.44686399e+02 8.74760289e-02 -6.90059325e-02 5.21240699e+01 -6.9908 -0.0004 -0.0003 0.0003 8.9146 10.5230 26.1212 37.4356 68.6461 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 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 25.1117 37.3828 68.6108 91.2149 104.5214 207.4946 223.2256 244.3604 285.9813 311.5471 406.3244 421.1445 423.9349 489.2081 497.1261 500.5049 580.9891 606.0820 640.1046 658.9328 673.7175 713.3148 742.5670 751.9430 790.0534 815.1573 846.7482 868.9514 912.3677 941.3004 947.4170 981.4325 995.1994 997.5479 998.3213 1026.2226 1098.9104 1105.8834 1128.5890 1163.2813 1196.2895 1217.0912 1260.9650 1275.4476 1314.8280 1325.5503 1341.1834 1359.0420 1386.9465 1417.0948 1440.8317 1444.6813 1551.2227 1556.8566 1565.9214 1586.9158 3141.4813 3147.1392 3165.8661 3174.5793 3180.4918 3197.7996 3213.6839 5.3380 8.8295 7.4370 7.5887 7.5514 7.6765 4.6782 8.3688 7.0247 5.8965 3.3143 3.7071 8.7232 3.7723 3.6449 8.5159 8.4921 7.5654 7.6485 10.3856 6.8101 2.3042 9.0892 5.4007 9.7828 1.4539 1.4590 7.4125 1.4027 1.4370 1.4554 3.7042 1.3243 4.0141 1.3349 2.8941 2.0108 1.6316 1.6012 3.0040 1.3268 9.2041 2.3649 2.0947 1.8491 2.9335 4.6307 7.2286 5.7279 2.3540 2.3534 2.0933 6.8123 7.1953 6.3117 6.5591 1.0877 1.0924 1.0977 1.0932 1.0899 1.0989 1.0954 0.0020 0.0073 0.0206 0.0372 0.0486 0.1947 0.1373 0.2944 0.3385 0.3372 0.3224 0.3874 0.9237 0.5319 0.5307 1.2569 1.6889 1.6374 1.8464 2.6568 1.8212 0.6908 2.9529 1.7992 3.5977 0.5692 0.6163 3.2976 0.6879 0.7502 0.7697 2.1022 0.7728 2.3535 0.7838 1.7957 1.4307 1.1757 1.2016 2.3951 1.1187 8.0330 2.2154 2.0077 1.8835 3.0369 4.9076 7.8663 6.4918 2.7852 2.8785 2.5742 9.6581 10.2753 9.1188 9.7319 6.3248 6.3749 6.4821 6.4914 6.4959 6.6206 6.6655 4.4138 0.0006 0.8640 3.1035 3.6009 2.5334 2.4716 0.1880 0.0384 3.8918 3.5245 1.5135 0.2991 0.8456 3.0013 4.4449 2.2097 7.3971 1.3123 16.0017 13.5683 24.7461 9.2993 10.7240 6.3857 64.7979 40.3384 27.4198 5.2304 3.0218 11.6004 7.8926 1.4402 31.1304 2.6154 3.0553 8.3882 30.3691 38.8033 85.5279 11.6437 704.1526 259.9667 80.8291 0.4984 41.9748 27.8675 173.0394 89.2965 73.8995 234.0360 30.5359 38.3001 60.4763 31.4684 252.0049 7.3059 10.5461 22.4414 0.9299 1.4721 2.0368 9.6075 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.29 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 -0.46 0.00 0.00 0.41 0.00 0.00 -0.39 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 0.44 0.00 0.00 -0.11 0.00 0.00 -0.30 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 0.26 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 -0.32 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.27 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.00 -0.31 0.00 0.00 0.38 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 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