Gaussian 09 GINC-KIMIK2021 CBGUSER 000103011 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 1 1 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17227.inp" -scrdir="/scratch/" chk=000103011.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 21 6 7 11 8 12 13 14 15 16 17 18 19 10 20 1.4693 1.3605 1.2111 1.4434 1.4801 1.2622 1.0197 1.5278 1.52 1.0962 1.5242 1.0983 1.0977 1.0968 1.0964 1.095 1.0939 1.0945 1.0949 1.4868 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 5 1 1 3 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 3 3 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 21 21 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 107.0579 121.3974 110.0793 128.474 105.6795 101.285 109.7993 108.4321 106.915 107.9028 112.4227 110.7793 110.1953 113.0227 109.5538 111.3162 108.1114 108.305 106.2597 111.423 112.418 110.853 107.5572 106.8647 107.4618 111.5553 111.022 109.9939 108.564 107.5672 108.0067 110.3998 127.1408 122.4594 129.2443 106.7202 124.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 4 4 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 4 4 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 3 21 2 9 1 21 1 21 6 7 11 6 7 11 10 20 10 20 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 2.5079 -111.9969 178.7629 -1.789 179.9973 -71.5164 -2.3526 106.1337 117.4633 -121.0974 -2.5795 -59.7172 61.7222 -179.76 1.2907 -178.7853 178.7285 -1.3475 -176.7859 -56.1641 61.0644 65.2257 -174.1524 -56.9239 -58.5547 62.0672 179.2956 53.7441 -67.0797 172.6222 172.6252 51.8013 -68.4967 -63.2702 175.906 55.6079 -66.3068 54.9263 174.4142 172.2536 -66.5133 52.9745 57.5145 178.7475 -61.7646 0.3599 179.8441 -179.5683 -0.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3259 LenP2D= 11660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.73D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00404 0.00446 0.00466 0.00796 0.01429 0.01746 0.02239 0.02874 0.03562 0.03731 0.04205 0.04609 0.04938 0.05365 0.05434 0.05729 0.05903 0.06540 0.07825 0.10417 0.12069 0.12730 0.15281 0.15884 0.15987 0.16013 0.16020 0.16049 0.16314 0.17190 0.17608 0.20751 0.22112 0.23821 0.24363 0.27215 0.29352 0.30148 0.30678 0.32270 0.33417 0.33919 0.33969 0.34076 0.34131 0.34241 0.34266 0.34309 0.34329 0.34377 0.34742 0.36182 0.43384 0.45503 0.75495 0.99865 RFO step: Lambda=-7.51065687D-08. 1 2 0.00049895 0.00000016 0.00000225 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.66597 2.95765 2.29794 2.60921 2.88799 2.52075 1.95162 2.93256 2.91666 2.09521 2.91993 2.09164 2.09218 2.08426 2.08591 2.08251 2.08442 2.08839 2.08408 2.76055 2.05298 1.84101 2.08397 1.94268 2.25090 1.91313 2.00701 2.09457 1.90261 1.89532 1.82158 2.01084 1.91041 1.91347 1.94465 1.90972 1.91461 1.90710 1.90960 1.87689 1.95353 1.94702 1.89151 1.90663 1.87989 1.88264 1.96062 1.95082 1.90872 1.89326 1.87288 1.87394 1.94249 2.14868 2.19186 2.11234 1.77510 2.39573 -0.12823 -2.55003 -3.06343 0.07272 -3.10411 -0.72401 0.14131 2.52141 2.30289 -1.77686 0.26310 -0.96321 1.24022 -3.00301 -0.09002 3.03339 -3.11522 0.00819 -2.96213 -0.85129 1.20380 1.18577 -2.98658 -0.93149 -0.97969 1.13115 -3.09694 0.94339 -1.19904 3.01402 3.08258 0.94015 -1.12998 -1.03675 3.10400 1.03388 -1.12776 1.00523 3.07793 3.04307 -1.10714 0.96556 0.99242 3.12540 -1.08509 0.00775 -3.14072 -3.11511 0.01961 0.00001 -0.00013 0.00005 -0.00007 -0.00003 0.00007 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00015 -0.00056 0.00008 -0.00011 0.00008 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00009 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00010 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00004 -0.00007 0.00004 -0.00003 0.00007 0.00009 -0.00011 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00004 -0.00008 0.00004 -0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00015 0.00030 -0.00016 0.00017 0.00016 -0.00034 0.00008 0.00012 0.00001 -0.00004 0.00022 0.00011 -0.00010 -0.00021 -0.00101 -0.00094 -0.00106 -0.00062 -0.00055 -0.00067 0.00007 -0.00025 -0.00029 -0.00061 -0.00015 -0.00016 -0.00019 -0.00020 -0.00021 -0.00024 -0.00018 -0.00019 -0.00022 -0.00009 -0.00012 -0.00012 -0.00010 -0.00013 -0.00013 -0.00002 -0.00005 -0.00004 0.00006 0.00006 0.00005 0.00003 0.00004 0.00002 0.00007 0.00008 0.00007 -0.00002 -0.00008 0.00031 0.00025 0.00007 -0.00042 0.00004 0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00009 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00009 0.00003 0.00003 0.00005 -0.00007 0.00007 0.00001 0.00000 0.00021 -0.00006 0.00002 0.00008 -0.00018 0.00006 0.00010 0.00005 0.00008 -0.00015 -0.00008 -0.00001 0.00011 0.00005 -0.00002 -0.00004 0.00004 0.00001 -0.00003 -0.00009 0.00001 0.00002 0.00003 0.00000 0.00004 -0.00006 -0.00001 0.00007 0.00005 0.00009 -0.00014 0.00001 -0.00032 -0.00001 0.00000 0.00041 0.00065 -0.00003 0.00021 0.00109 0.00084 0.00101 0.00161 0.00136 0.00153 0.00003 0.00001 -0.00046 -0.00048 -0.00002 -0.00004 0.00006 0.00013 0.00012 0.00021 0.00008 0.00006 0.00016 0.00002 -0.00005 0.00003 -0.00017 -0.00024 -0.00016 -0.00014 -0.00022 -0.00013 0.00019 0.00017 0.00024 0.00011 0.00009 0.00015 0.00003 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00022 -0.00098 0.00012 -0.00011 0.00002 0.00004 -0.00002 -0.00003 0.00012 0.00001 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00019 0.00001 0.00003 0.00004 -0.00005 0.00009 -0.00001 -0.00009 0.00026 -0.00013 0.00006 0.00005 -0.00011 0.00015 -0.00001 0.00005 0.00012 -0.00015 -0.00011 0.00002 0.00007 -0.00003 0.00002 -0.00009 0.00009 0.00005 -0.00003 -0.00009 0.00000 -0.00003 0.00005 0.00003 0.00005 -0.00021 0.00029 -0.00009 0.00022 0.00026 -0.00048 0.00009 -0.00020 -0.00001 -0.00004 0.00063 0.00077 -0.00013 0.00000 0.00008 -0.00010 -0.00006 0.00099 0.00081 0.00085 0.00010 -0.00024 -0.00075 -0.00109 -0.00017 -0.00020 -0.00013 -0.00007 -0.00009 -0.00003 -0.00010 -0.00013 -0.00006 -0.00007 -0.00018 -0.00009 -0.00027 -0.00037 -0.00029 -0.00016 -0.00026 -0.00018 0.00025 0.00024 0.00029 0.00014 0.00013 0.00018 0.00010 0.00009 0.00014 -0.00004 -0.00007 0.00031 0.00027 2.66619 2.95667 2.29806 2.60910 2.88801 2.52079 1.95160 2.93253 2.91677 2.09522 2.91996 2.09167 2.09220 2.08425 2.08588 2.08249 2.08441 2.08839 2.08408 2.76074 2.05299 1.84103 2.08401 1.94263 2.25100 1.91312 2.00692 2.09483 1.90248 1.89538 1.82163 2.01073 1.91056 1.91346 1.94470 1.90984 1.91445 1.90700 1.90962 1.87696 1.95350 1.94703 1.89141 1.90671 1.87994 1.88261 1.96053 1.95081 1.90870 1.89330 1.87291 1.87400 1.94228 2.14897 2.19177 2.11256 1.77535 2.39525 -0.12814 -2.55023 -3.06344 0.07268 -3.10348 -0.72325 0.14118 2.52141 2.30298 -1.77696 0.26305 -0.96223 1.24103 -3.00215 -0.08992 3.03314 -3.11597 0.00710 -2.96230 -0.85149 1.20368 1.18570 -2.98668 -0.93151 -0.97979 1.13102 -3.09700 0.94332 -1.19922 3.01393 3.08231 0.93977 -1.13026 -1.03691 3.10373 1.03370 -1.12751 1.00546 3.07821 3.04321 -1.10701 0.96574 0.99252 3.12549 -1.08495 0.00771 -3.14079 -3.11481 0.01988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.002380 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.815226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 21 6 7 11 8 12 13 14 15 16 17 18 19 10 20 1.4108 1.5651 1.216 1.3807 1.5283 1.3339 1.0328 1.5518 1.5434 1.1087 1.5452 1.1068 1.1071 1.1029 1.1038 1.102 1.103 1.1051 1.1028 1.4608 1.0864 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 5 1 1 3 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 14 14 15 6 6 6 17 17 18 3 3 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 21 21 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 105.4819 119.4027 111.3071 128.9673 109.6141 114.993 120.0103 109.0113 108.5939 104.369 115.2124 109.4587 109.6335 111.4203 109.4188 109.6989 109.269 109.4119 107.5378 111.9293 111.5558 108.3753 109.2418 107.71 107.8673 112.3355 111.7736 109.3618 108.4756 107.3082 107.3691 111.2965 123.1103 125.5841 121.0282 101.7055 137.2652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 10 10 4 4 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 3 3 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 4 4 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 3 21 2 9 1 21 1 21 6 7 11 6 7 11 10 20 10 20 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 -7.347 -146.106 -175.5216 4.1665 -177.8526 -41.4829 8.0966 144.4662 131.9461 -101.8064 15.0746 -55.1881 71.0595 -172.0595 -5.1578 173.8002 -178.4888 0.4692 -169.7173 -48.7754 68.9728 67.9396 -171.1185 -53.3703 -56.1319 64.81 -177.4418 54.0525 -68.7002 172.6907 176.619 53.8663 -64.7428 -59.4014 177.8459 59.2368 -64.6156 57.5952 176.3521 174.3549 -63.4343 55.3227 56.8614 179.0722 -62.1709 0.444 -179.9499 -178.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324321 0.000000 2.321336 3.400778 0.000000 1.469283 3.468240 1.443429 0.000000 3.740628 4.805552 1.480133 2.549580 0.000000 4.578735 5.287794 2.440308 3.555049 1.527837 0.000000 4.558619 5.276389 2.410508 3.554737 1.520046 2.533083 0.000000 6.012689 6.795094 3.819837 4.850127 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-0.75136 -0.58887 -0.48429 -0.47288 -1.07389 0.46858 1.23047 2.30909 -0.02601 1.13455 -0.10442 -1.62298 1.61591 0.46440 -2.46774 0.42412 0.70945 1.07786 -0.15925 0.04264 -0.02038 0.00804 0.01472 -0.00060 -0.09205 -0.09600 0.09508 -0.02372 -0.00018 -0.00005 -0.00020 0.00022 -0.00017 -0.00024 -0.00009 0.00015 -0.00020 0.00001 0.03906 -0.02013 -0.00642 0.12948 0.00155 0.05217 0.06302 0.02287 0.11426 -0.18265 0.00863 -0.03251 0.09172 -0.08484 -0.02643 0.00420 0.01315 0.03816 -0.01093 0.00327 0.01393 -0.00269 -0.00003 0.00596 -0.00562 0.01754 0.09411 -0.02395 -0.09303 -0.01599 0.02450 -0.07308 0.13429 0.03102 -0.01482 0.02571 0.07664 -0.06804 -0.02452 -0.00807 -0.01988 0.05208 0.00627 -0.02764 0.00843 -0.02814 0.02200 -0.02330 0.03696 0.06210 0.03908 0.05826 0.02100 -0.03883 0.00206 0.00637 -0.01854 0.07954 -0.02939 0.02632 -0.10505 0.08727 0.03853 -0.00813 0.04004 0.00821 -0.09257 0.05707 0.17107 0.03823 -0.18238 0.05259 -0.04344 -0.06617 -0.16048 0.02501 -0.10813 -0.00092 -0.02686 -0.24216 -0.65073 -0.46353 -0.56409 -0.47075 0.17545 0.11581 -0.10507 0.11835 -0.17805 -0.10331 0.00706 -0.19087 0.02893 0.01576 0.07945 -0.25407 0.33820 0.23755 0.61304 0.15647 0.28188 0.34661 0.01276 0.00115 0.00065 -0.01114 0.00386 0.00563 -0.01085 0.02564 0.01630 -0.00001 -0.00001 0.00026 0.00009 0.00248 0.00028 0.00048 0.00015 0.00032 0.00027 0.00046 -0.02356 0.00450 -0.00800 0.00210 0.00650 0.01163 0.02482 0.02332 0.05866 -0.09616 0.01188 -0.01157 0.06497 -0.05907 -0.03450 0.01463 -0.00032 0.05365 -0.02414 -0.01706 0.00607 -0.00817 0.00214 -0.00650 -0.00608 0.02153 0.09648 -0.00120 -0.13022 -0.10322 0.11099 -0.33955 1.49638 0.42764 0.14256 0.22280 0.52158 -0.48893 -0.32309 -0.16614 -0.06345 0.27754 0.12857 0.05041 -0.00653 -0.01123 0.00978 -0.05457 0.10709 0.15689 -0.02353 0.14394 0.05771 -0.16349 -0.01431 0.15323 -0.06358 0.22717 -0.13033 0.06537 -0.20272 0.11003 0.09681 -0.04796 0.21184 -0.18795 -0.39519 0.01623 0.45583 0.23178 -0.77357 0.01932 -1.17089 0.16920 0.83580 0.15649 -0.03878 -0.32152 -0.06998 0.47056 1.13838 1.31407 0.48312 0.88453 -0.00883 -0.00415 0.25209 -0.13367 0.56469 -0.03269 -0.02549 -0.00211 -0.02638 -0.05502 -0.05923 0.23543 -0.08138 0.20395 0.27082 0.03339 -0.14048 0.14788 -0.02005 -0.01639 0.00195 -0.01136 -0.00990 -0.00741 -0.09440 0.08247 0.00195 -0.02270 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13266 0.85882 0.99041 0.89241 0.96744 1.08530 1.29593 0.23469 0.19924 0.43319 1.13261 0.85899 0.99336 0.84672 1.19721 1.14975 1.01047 0.26625 0.30439 0.32697 1.15944 0.83067 0.87413 0.62751 1.03970 0.97042 1.02120 0.08334 0.00758 0.33580 1.15999 0.83004 0.91614 0.83610 0.72238 1.01304 1.10756 0.05677 0.22627 0.23132 1.17440 0.81401 0.74925 0.56523 0.66900 0.98682 0.93897 -0.01549 0.18151 0.03736 1.17424 0.81424 0.72864 0.60792 0.89900 0.89474 0.89170 0.07818 0.12830 0.13272 1.17416 0.81434 0.72611 0.70797 0.96365 0.94143 0.84092 0.23905 0.17066 0.08701 1.17417 0.81437 0.72457 0.69878 0.83864 0.94622 0.95182 0.08635 0.20805 0.22052 1.17435 0.81409 0.79218 0.48318 0.91869 0.94914 0.73896 0.06083 0.12855 0.12795 1.17440 0.81408 0.80991 0.19023 0.91681 0.81428 0.81546 0.09493 0.03104 0.14528 0.51066 0.20846 0.51547 0.25380 0.51575 0.25627 0.50821 0.22872 0.51066 0.25942 0.50495 0.20853 0.51291 0.24748 0.51165 0.25891 0.50818 0.22912 0.49067 0.13699 0.48710 0.13601 5.0043 -0.5190 -0.8103 5.0960 -51.5111 -53.6238 -50.1616 2.3960 1.1669 3.6211 0.2544 -1.8583 1.6039 2.3960 1.1669 3.6211 33.6026 -0.4650 -1.5005 -1.7625 -7.9280 -1.2888 -6.6557 -4.8421 -5.5786 -3.7877 -1627.6290 -271.4539 -245.4588 35.7185 -13.6770 -8.6217 15.4082 10.0267 2.0441 -335.1454 -290.1112 -79.5772 -8.5401 2.0364 2.2445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427004 0.000000 2.281327 3.511925 0.000000 1.410769 3.515149 1.380735 0.000000 3.722730 4.985263 1.528259 2.512750 0.000000 4.656535 5.516803 2.507772 3.648560 1.551843 0.000000 4.527608 5.552387 2.494386 3.404052 1.543428 2.613607 0.000000 6.039008 7.054342 3.883263 4.880908 2.558741 1.545160 3.194228 0.000000 2.347620 2.494436 1.333925 2.241491 2.584370 3.121384 3.225851 4.630202 0.000000 1.565119 1.216015 2.308423 2.370372 3.805477 4.447632 4.460933 5.964684 1.460822 0.000000 3.878193 5.579532 2.099019 2.502448 1.108738 2.187205 2.182073 2.768326 3.378967 4.365061 0.000000 4.444358 5.333059 2.652280 3.585160 2.185285 1.106848 3.544357 2.177479 3.202867 4.313265 2.548334 0.000000 4.943095 5.307927 2.822005 4.144445 2.189117 1.107136 2.822911 2.179541 2.968081 4.374739 3.101730 1.785887 0.000000 4.310299 5.504414 2.715028 3.237157 2.206841 3.568121 1.102942 4.192001 3.471894 4.443344 2.543346 4.373108 3.829714 0.000000 4.836307 5.360491 2.829692 3.945762 2.202827 2.852635 1.103814 3.552761 3.098359 4.405059 3.110708 3.822905 2.613680 1.799254 0.000000 5.513959 6.635155 3.442739 4.288018 2.160782 2.885136 1.102016 2.888023 4.258409 5.527876 2.487942 3.900335 3.197817 1.780563 1.783051 0.000000 6.560337 7.497101 4.311554 5.368108 2.875875 2.213505 2.937651 1.103029 5.010818 6.415860 3.187298 3.111500 2.531041 3.948795 3.191375 2.349020 0.000000 6.149291 7.495978 4.158365 4.891862 2.812631 2.208091 3.566818 1.105129 5.129604 6.347978 2.564528 2.563184 3.111791 4.396225 4.192592 3.161907 1.791809 0.000000 6.757411 7.576599 4.668117 5.705377 3.508265 2.175707 4.197927 1.102846 5.245985 6.563659 3.763965 2.473387 2.520170 5.234584 4.392385 3.910899 1.776730 1.779117 0.000000 3.412792 2.986772 2.131387 3.272711 2.901837 3.065490 3.295116 4.519140 1.086388 2.271829 3.895131 3.303196 2.531743 3.746980 2.827688 4.256305 4.784986 5.224697 5.013459 0.000000 2.070752 4.356022 2.097477 1.032752 2.792491 3.833704 3.861286 4.869763 3.134777 3.259585 2.370260 3.626154 4.548485 3.726705 4.583635 4.562240 5.461179 4.657884 5.682686 4.127355 0.000000 2.9013975 0.6712528 0.6431798 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3240 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.78D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -493.863218447336 -492.120816667381 1.742401779954 -493.391025575796 -1.270208908415 -494.167019222074 -0.775993646278 -494.163382605082 0.003636616992 -494.163717626704 -0.000335021622 -494.187957595760 -0.024239969056 -494.190721747431 -0.002764151671 -494.190844806280 -0.000123058849 -494.190852536305 -0.000007730025 -494.190831331648 0.000021204657 -494.190831171064 0.000000160584 -494.190831377139 -0.000000206075 -494.190831432750 -0.000000055611 -494.190831453088 -0.000000020338 -494.190831454725 -0.000000001638 -494.190831454730 -0.000000000005 -494.190831454743 -0.000000000013 -494.190831455 18 4.928017232433e+02 -2.247153296738e+03 7.061694290046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29205506. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96886212e+00 -2.04199013e-01 -3.18782126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002334351 -0.043467398 -0.009829314 -0.035824106 0.012771450 -0.000659210 0.017979415 -0.033627637 -0.022475077 -0.002500506 -0.017207761 0.015239966 0.009954593 -0.000779228 0.004426113 0.002230070 0.005210994 -0.015590043 0.001015725 -0.003134388 0.016381794 0.002729628 -0.002133845 0.003175467 -0.027921975 0.054872428 0.014362491 0.018428626 0.051438842 0.013044173 -0.001322894 -0.006169728 -0.001707252 -0.002995098 -0.001867083 -0.006313872 -0.004122644 0.005084585 0.003878969 -0.001505627 -0.003612091 0.003511102 0.000017997 0.005809848 -0.000986130 0.003880825 -0.001206840 -0.001446758 0.003848998 0.001723240 0.004517660 0.004141297 -0.005765144 -0.001400739 0.001812047 0.002369214 -0.003718008 0.000119515 -0.005792665 0.002842105 0.012368464 -0.014516797 -0.017253438 0.054872428 0.015343084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.216642674066 -494.217440729632 -0.000798055566 -494.217344589183 0.000096140448 -494.217447452097 -0.000102862913 -494.217450387426 -0.000002935329 -494.217507741031 -0.000057353605 -494.217507031740 0.000000709291 -494.217507904839 -0.000000873099 -494.217507916780 -0.000000011942 -494.217507929426 -0.000000012646 -494.217507931256 -0.000000001830 -494.217507931421 -0.000000000166 -494.217507931466 -0.000000000044 -494.217507931475 -0.000000000010 -494.217507931 14 4.920390821437e+02 -2.226222130615e+03 6.964453747388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29203709. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -19.050928 -18.973786 -14.354614 -14.341639 -10.233853 -10.187662 -10.161169 -10.077018 -10.066453 -10.033604 -1.290329 -1.183779 -1.139757 -0.997891 -0.941062 -0.844527 -0.820828 -0.807425 -0.780151 -0.723760 -0.706307 -0.672290 -0.650357 -0.636915 -0.594374 -0.575947 -0.570202 -0.566167 -0.547469 -0.537060 -0.510114 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PT1218.800S 2017-07-30T07:38:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C H H H H H H H H H H H -0.090087 -0.086718 0.050215 -0.099622 -0.101048 -0.349677 -0.665319 -0.663492 -0.187910 0.193576 0.280879 0.230731 0.227978 0.263068 0.229926 0.286523 0.239607 0.229436 0.262702 0.372338 0.376894 1.00000 -10.18766 -10.16117 -10.07702 -10.06645 -10.03360 -1.29033 -1.18378 -1.13976 -0.99789 -0.94106 -0.84453 -0.82083 -0.80743 -0.78015 -0.72376 -0.70631 -0.67229 -0.65036 -0.63692 -0.59437 -0.57595 -0.57020 -0.56617 -0.54747 -0.53706 -0.51011 -0.50709 -0.50261 -0.48573 -0.46239 -0.45563 -0.44549 -0.42321 -0.32658 -0.20649 -0.19779 -0.16313 -0.14232 -0.13090 -0.10273 -0.07548 -0.06095 -0.05071 -0.04351 -0.03818 -0.02210 -0.01700 0.01007 0.02543 0.02880 0.03490 0.04102 0.05558 0.06274 0.07495 0.08672 0.10628 0.12004 0.12102 0.12529 0.13657 0.15159 0.16455 0.18194 0.19188 0.21739 0.22162 0.22816 0.23779 0.24827 0.26803 0.29618 0.30297 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13282 0.85871 0.99664 0.93395 0.91421 1.09745 1.26804 0.20240 0.28224 0.43913 1.13265 0.85893 0.99989 0.84406 1.12071 1.18525 1.03583 0.20708 0.33831 0.33082 1.15949 0.83072 0.87015 0.66767 1.03143 0.93783 1.03009 0.09133 -0.01102 0.34730 1.15951 0.83082 0.87632 0.72979 0.81609 0.96282 1.18663 0.07242 0.11719 0.35905 1.17453 0.81397 0.75001 0.59152 0.64480 0.96487 0.93312 -0.01028 0.15536 0.05721 1.17429 0.81427 0.72648 0.63187 0.88375 0.88503 0.89314 0.07317 0.12494 0.13374 1.17420 0.81437 0.72651 0.70731 0.95350 0.94815 0.82377 0.21634 0.18711 0.07911 1.17421 0.81438 0.72298 0.70959 0.83413 0.93729 0.94473 0.09498 0.21036 0.21965 1.17430 0.81433 0.77711 0.46017 0.87795 0.92729 0.80555 0.03669 0.10856 0.17382 1.17462 0.81402 0.80678 0.27381 0.91565 0.75365 0.79085 0.07199 0.06434 0.15606 0.51048 0.25344 0.51015 0.25672 0.51129 0.26613 0.50541 0.23932 0.50623 0.25902 0.50258 0.22258 0.50906 0.25609 0.50757 0.26788 0.50533 0.23225 0.49379 0.15176 0.46639 0.13578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C H H H H H H H H H H H -0.125593 -0.053538 0.045024 -0.110633 -0.075113 -0.340677 -0.630372 -0.662310 -0.155765 0.178225 0.236074 0.233133 0.222587 0.255269 0.234746 0.274838 0.234849 0.224547 0.262418 0.354454 0.397838 1.00000 1.97362530e+00 -4.86511689e-01 -1.19262759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0165 -1.2366 -0.3031 5.1755 -51.8648 -47.7887 -53.1104 1.4849 0.1063 2.9116 -0.9436 3.1326 -2.1891 1.4849 0.1063 2.9116 40.6065 -18.1693 4.9753 -4.4875 -5.4386 0.7792 -2.8711 -4.2534 -4.8821 -3.5742 -1711.5582 -243.8648 -251.4283 37.0144 -23.2497 0.7540 34.1249 4.9110 10.6511 -348.3689 -305.6946 -85.7220 -3.3930 -1.5535 0.5053 0 -494.2175079 3.643E-9 4.365E-5 -0.7015116,2.3290347,-1.627523,1.1039845,0.0790332,2.1646994 C01 [X(C6H11N2O2)] 1.7676616 -0.5463347 -0.0802525 @ -0.000022042 0.000121996 0.000028021 -0.000036451 0.000032745 0.000014804 0.000029076 -0.000139197 0.000053990 0.000052929 0.000083662 -0.000031743 -0.000049744 -0.000012205 -0.000053949 -0.000002009 0.000018391 -0.000000838 0.000018550 0.000008952 0.000054782 0.000013841 0.000000536 -0.000008804 -0.000024379 0.000092719 -0.000032252 0.000055051 -0.000201673 -0.000025577 0.000006022 -0.000005151 -0.000002611 0.000002207 0.000002051 -0.000006398 -0.000008470 0.000001908 0.000014831 0.000002437 -0.000008108 -0.000012517 0.000010417 -0.000009971 -0.000003722 -0.000000326 -0.000003087 -0.000014694 -0.000008354 0.000004108 -0.000006178 -0.000004998 0.000007134 -0.000009624 -0.000005211 0.000010679 -0.000002824 -0.000014113 -0.000000036 0.000030957 -0.000014433 -0.000005452 0.000014346 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000103011 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 1 1 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17957.inp" -scrdir="/scratch/" chk=000103011-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 000103011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 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 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 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 (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| 0.000225 0.000061 0.058653 0.016199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.992661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.5201815737 122 284 122 38 38 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 21 21 21 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427004 0.000000 2.281328 3.511925 0.000000 1.410769 3.515148 1.380735 0.000000 3.722730 4.985262 1.528258 2.512750 0.000000 4.656535 5.516803 2.507772 3.648560 1.551843 0.000000 4.527608 5.552386 2.494386 3.404052 1.543427 2.613607 0.000000 6.039008 7.054341 3.883262 4.880907 2.558741 1.545160 3.194228 0.000000 2.347620 2.494436 1.333925 2.241491 2.584369 3.121384 3.225850 4.630201 0.000000 1.565119 1.216015 2.308424 2.370372 3.805477 4.447632 4.460933 5.964684 1.460823 0.000000 3.878193 5.579532 2.099019 2.502449 1.108738 2.187204 2.182073 2.768325 3.378967 4.365061 0.000000 4.444359 5.333059 2.652280 3.585160 2.185286 1.106849 3.544358 2.177479 3.202867 4.313265 2.548334 0.000000 4.943095 5.307927 2.822005 4.144445 2.189117 1.107136 2.822911 2.179541 2.968081 4.374740 3.101730 1.785887 0.000000 4.310299 5.504413 2.715028 3.237157 2.206840 3.568121 1.102942 4.192001 3.471894 4.443344 2.543345 4.373108 3.829714 0.000000 4.836308 5.360492 2.829693 3.945763 2.202827 2.852634 1.103814 3.552761 3.098359 4.405060 3.110708 3.822906 2.613680 1.799255 0.000000 5.513959 6.635154 3.442739 4.288018 2.160781 2.885135 1.102016 2.888022 4.258408 5.527876 2.487941 3.900334 3.197817 1.780563 1.783051 0.000000 6.560337 7.497101 4.311553 5.368108 2.875874 2.213504 2.937651 1.103029 5.010817 6.415859 3.187298 3.111500 2.531041 3.948795 3.191375 2.349019 0.000000 6.149292 7.495977 4.158365 4.891862 2.812632 2.208092 3.566819 1.105130 5.129604 6.347979 2.564528 2.563184 3.111791 4.396226 4.192592 3.161907 1.791810 0.000000 6.757411 7.576599 4.668117 5.705377 3.508266 2.175707 4.197927 1.102846 5.245984 6.563659 3.763964 2.473387 2.520170 5.234584 4.392384 3.910899 1.776730 1.779118 0.000000 3.412792 2.986772 2.131387 3.272711 2.901837 3.065490 3.295116 4.519139 1.086388 2.271829 3.895131 3.303197 2.531743 3.746980 2.827689 4.256304 4.784985 5.224698 5.013459 0.000000 2.070752 4.356022 2.097477 1.032752 2.792492 3.833704 3.861286 4.869762 3.134776 3.259585 2.370261 3.626154 4.548485 3.726705 4.583636 4.562240 5.461179 4.657884 5.682686 4.127355 0.000000 C6H11N2O2(1+) 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 0 132.07639999999998 AuxInfo=1/0/N:8,7,6,9,5,10,4,3,2,1/CRV:4.3,6.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s6;s3;s1s2s9;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9013974 0.6712528 0.6431799 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= 3403 NPrTT= 17263 LenC2= 3240 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.78D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -493.870065582993 -493.680158340993 0.189907242000 -493.964026737565 -0.283868396573 -492.018278622580 1.945748114986 -494.028956177948 -2.010677555368 -494.134080762726 -0.105124584778 -494.200899582983 -0.066818820257 -494.214779239349 -0.013879656366 -494.216810559685 -0.002031320336 -494.217334118695 -0.000523559010 -494.217392351322 -0.000058232627 -494.217394163289 -0.000001811967 -494.217505332036 -0.000111168747 -494.217505322218 0.000000009818 -494.217505368942 -0.000000046723 -494.217505386264 -0.000000017322 -494.217505420257 -0.000000033993 -494.217505423549 -0.000000003292 -494.217505423613 -0.000000000065 -494.217505423627 -0.000000000014 -494.217505423635 -0.000000000008 -494.217505424 21 4.920391292978e+02 -2.226222184342e+03 6.964453680471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29203913. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29200157. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 2.85D+02 1.39D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 1.99D+02 2.65D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 1.12D+00 1.44D-01. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 4.35D-04 2.89D-03. 34 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 6.13D-08 4.17D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 6.99D-12 3.13D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 6.27D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.172 -8.994 80.657 1.221 -9.408 63.545 201.025 -45.385 220.047 10.515 -58.155 113.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.100S 2017-07-30T07:41:29.000+02:00 -19.05092 -18.97379 -14.35462 -14.34164 -10.23386 -10.18766 -10.16116 -10.07702 -10.06645 -10.03361 -1.29033 -1.18378 -1.13976 -0.99789 -0.94106 -0.84453 -0.82083 -0.80743 -0.78015 -0.72376 -0.70631 -0.67229 -0.65036 -0.63692 -0.59437 -0.57595 -0.57020 -0.56617 -0.54747 -0.53706 -0.51011 -0.50708 -0.50261 -0.48573 -0.46239 -0.45563 -0.44549 -0.42321 -0.32658 -0.20649 -0.19779 -0.16313 -0.14233 -0.13089 -0.10273 -0.07548 -0.06094 -0.05071 -0.04351 -0.03818 -0.02210 -0.01700 0.01007 0.02542 0.02881 0.03490 0.04101 0.05559 0.06274 0.07494 0.08672 0.10628 0.12005 0.12104 0.12529 0.13657 0.15159 0.16457 0.18196 0.19188 0.21740 0.22164 0.22816 0.23781 0.24828 0.26805 0.29618 0.30297 0.31717 0.34194 0.34538 0.38630 0.46153 0.50569 0.51325 0.55575 0.56285 0.58128 0.62085 0.62267 0.65129 0.68248 0.70186 0.75186 0.78789 0.81623 0.81992 0.86746 0.89905 0.90114 0.91312 0.92567 0.96293 0.97536 1.00234 1.03375 1.04848 1.12982 1.16609 1.23713 1.44309 1.48255 22.11284 22.29367 22.34289 22.42484 22.44519 22.49069 31.08083 31.18394 41.24982 41.31876 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 O O N N C C C C C C H H H H H H H H H H H -0.125603 -0.053535 0.044960 -0.110612 -0.074771 -0.340905 -0.630445 -0.662245 -0.155766 0.178229 0.236005 0.233155 0.222622 0.255273 0.234740 0.274834 0.234848 0.224538 0.262410 0.354432 0.397834 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.125603 -0.053535 0.044960 0.287223 0.161234 0.114873 0.134402 0.059551 0.198666 0.178229 1.00000 -1.76421960e+00 4.90369014e-01 -2.76380388e-01 1.17171855e+02 -8.99399794e+00 8.06571330e+01 1.22111063e+00 -9.40801557e+00 6.35448657e+01 -8.4531 -2.9671 -0.0006 -0.0003 0.0003 21.6802 23.1552 72.8320 92.9803 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 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