Gaussian 09 GINC-KIMIK2026 CBGUSER 000245297 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.08709999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4683.inp" -scrdir="/scratch/" chk=000245297.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 000245297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 4 19 6 16 17 11 18 7 8 11 9 10 9 12 10 13 14 15 1.2179 1.4118 1.0207 1.398 1.0067 1.0069 1.4442 1.023 1.4092 1.4056 1.4771 1.417 1.4173 1.3874 1.095 1.3886 1.0931 1.0865 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 16 2 2 11 7 7 8 3 3 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 16 17 17 11 18 18 8 11 11 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 4 5 5 105.2425 118.9532 118.908 114.4922 112.518 103.527 118.593 119.546 117.6541 122.7738 119.9595 119.9467 120.0293 120.7454 119.0544 120.1997 120.6341 120.04 119.3183 119.4438 120.4188 120.1369 119.5798 120.3163 120.1032 118.0821 125.6877 115.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 17 17 2 2 18 18 8 8 11 11 7 7 11 11 7 7 8 8 3 3 10 10 3 3 9 9 5 5 12 12 5 5 13 13 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 18 9 10 9 10 1 5 1 5 9 12 9 12 10 13 10 13 1 4 1 4 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 15 -51.0092 179.7482 165.3125 -17.6051 17.4548 -165.4628 19.9928 -165.6933 140.9468 -44.7393 1.5557 -178.2001 179.7492 -0.0066 -1.2054 177.7881 -179.3023 -0.3088 -30.262 155.9164 147.8688 -25.9528 176.3871 -3.3698 -0.6929 179.5502 -176.0449 3.6659 1.0355 -179.2538 -0.6054 179.1522 179.1476 -1.0948 -0.0793 -179.7907 -179.08 1.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 17646 LenC2= 3187 LenP2D= 11442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.01009 0.01274 0.01655 0.01701 0.01718 0.01858 0.01914 0.02017 0.02033 0.02080 0.02105 0.02143 0.02147 0.03044 0.05146 0.14911 0.15958 0.15993 0.16000 0.16002 0.16006 0.16057 0.20522 0.21791 0.22504 0.23048 0.23512 0.24369 0.24911 0.25017 0.26448 0.34231 0.34463 0.35171 0.35231 0.35310 0.36774 0.40030 0.40676 0.41147 0.43709 0.43852 0.44267 0.45854 0.45912 0.46514 0.46933 0.49427 0.50867 0.87265 RFO step: Lambda=-1.20065889D-07. 1 2 3 0.00126711 0.00000158 0.00000000 0.00000944 0.00000933 0.00000933 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.43710 2.72101 1.92392 2.62852 1.91990 1.92004 2.61303 1.92300 2.68496 2.68709 2.79889 2.69848 2.69847 2.64948 2.06913 2.65314 2.07276 2.07238 2.07239 1.74047 2.11220 2.10850 2.06236 2.03067 1.95129 2.24845 2.06655 2.05861 2.15795 2.10721 2.10675 2.06919 2.11403 2.06001 2.10914 2.11186 2.10557 2.06506 2.10220 2.08730 2.09368 2.10232 2.08730 2.09346 2.03684 2.17760 2.06871 -0.05612 -2.88549 3.13370 0.00083 0.00896 -3.12391 0.05905 -3.09181 2.82583 -0.32503 0.02040 -3.11918 -3.13418 0.00943 -0.01876 3.08218 3.13661 -0.04563 -0.25957 2.89211 2.86830 -0.26321 3.14069 -0.00317 -0.00944 3.12988 -3.13910 0.01793 0.01103 -3.11512 -0.00642 3.13746 3.13311 -0.00621 0.00318 3.12928 -3.09869 0.02741 -0.00021 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00002 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00022 -0.00007 0.00002 -0.00001 0.00000 0.00011 0.00001 0.00001 -0.00005 0.00013 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00014 0.00001 0.00001 -0.00002 0.00016 -0.00014 0.00061 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00012 0.00009 0.00148 -0.00085 0.00020 0.00001 0.00000 -0.00019 -0.00094 -0.00107 0.00172 0.00159 0.00001 -0.00006 0.00005 -0.00002 -0.00004 0.00021 -0.00009 0.00017 0.00086 0.00100 0.00091 0.00104 -0.00020 -0.00019 -0.00002 -0.00001 0.00017 0.00002 -0.00002 -0.00017 0.00002 0.00001 0.00009 0.00008 0.00005 0.00020 -0.00020 -0.00005 -0.00017 0.00003 0.00010 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00031 0.00002 0.00002 -0.00001 -0.00018 0.00009 0.00027 -0.00004 -0.00009 0.00013 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00004 0.00005 -0.00008 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00007 -0.00003 -0.00004 -0.00018 -0.00073 0.00050 0.00081 -0.00084 -0.00053 -0.00018 0.00010 0.00041 0.00070 -0.00024 -0.00017 -0.00019 -0.00012 0.00028 0.00019 0.00023 0.00014 0.00112 0.00082 0.00118 0.00087 0.00033 0.00026 0.00003 -0.00004 -0.00029 -0.00025 0.00001 0.00005 0.00009 0.00015 0.00001 0.00008 -0.00017 -0.00021 -0.00008 -0.00012 -0.00029 0.00025 0.00002 0.00003 -0.00001 -0.00001 0.00010 -0.00005 -0.00001 -0.00003 0.00010 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00044 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00093 -0.00002 -0.00016 0.00018 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00007 0.00003 0.00007 -0.00009 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00010 -0.00015 0.00005 0.00131 -0.00159 0.00070 0.00081 -0.00084 -0.00073 -0.00111 -0.00096 0.00212 0.00228 -0.00023 -0.00022 -0.00014 -0.00013 0.00024 0.00040 0.00014 0.00030 0.00199 0.00182 0.00208 0.00191 0.00012 0.00007 0.00001 -0.00004 -0.00012 -0.00023 -0.00001 -0.00012 0.00011 0.00017 0.00010 0.00016 -0.00012 -0.00001 -0.00028 -0.00017 2.43681 2.72126 1.92394 2.62855 1.91990 1.92003 2.61313 1.92296 2.68496 2.68706 2.79900 2.69849 2.69846 2.64951 2.06912 2.65318 2.07274 2.07236 2.07237 1.74002 2.11223 2.10853 2.06233 2.03069 1.95129 2.24937 2.06653 2.05845 2.15813 2.10722 2.10674 2.06919 2.11406 2.05992 2.10921 2.11189 2.10564 2.06497 2.10218 2.08729 2.09372 2.10231 2.08728 2.09350 2.03693 2.17745 2.06876 -0.05481 -2.88707 3.13440 0.00164 0.00812 -3.12463 0.05794 -3.09277 2.82795 -0.32275 0.02017 -3.11940 -3.13432 0.00929 -0.01852 3.08258 3.13675 -0.04532 -0.25758 2.89393 2.87039 -0.26129 3.14082 -0.00310 -0.00943 3.12984 -3.13921 0.01770 0.01103 -3.11524 -0.00631 3.13762 3.13321 -0.00605 0.00305 3.12927 -3.09897 0.02724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000030 0.007087 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.610849e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 4 19 6 16 17 11 18 7 8 11 9 10 9 12 10 13 14 15 1.2897 1.4399 1.0181 1.391 1.016 1.016 1.3828 1.0176 1.4208 1.4219 1.4811 1.428 1.428 1.402 1.0949 1.404 1.0969 1.0967 1.0967 -DE/DX = -0.0002|-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 = 0.0|-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 4 6 6 16 2 2 11 7 7 8 3 3 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 4 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 16 17 17 11 18 18 8 11 11 9 10 10 9 12 12 10 13 13 7 14 14 8 15 15 4 5 5 99.7215 121.0203 120.8083 118.1646 116.3488 111.8005 128.8266 118.4049 117.9494 123.6412 120.7344 120.708 118.5557 121.1252 118.03 120.8447 121.0009 120.6402 118.3193 120.4471 119.5935 119.9592 120.4538 119.5937 119.9465 116.7021 124.7673 118.5283 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 16 16 17 17 2 2 18 18 8 8 11 11 7 7 11 11 7 7 8 8 3 3 10 10 3 3 9 9 5 5 12 12 5 5 13 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 11 18 9 10 9 10 1 5 1 5 9 12 9 12 10 13 10 13 1 4 1 4 7 14 7 14 8 15 8 15 6 14 6 14 6 15 6 -3.2155 -165.3262 179.5478 0.0476 0.5136 -178.9866 3.3834 -177.1478 161.9081 -18.6231 1.1689 -178.7157 -179.5752 0.5401 -1.0751 176.5962 179.7145 -2.6142 -14.8721 165.7057 164.3417 -15.0806 179.9484 -0.1818 -0.5408 179.329 -179.8569 1.0274 0.6322 -178.4835 -0.3677 179.763 179.5138 -0.3556 0.182 179.2946 -177.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85926 0.96865 0.84639 1.25375 1.11881 1.04004 0.38662 0.28454 0.36104 1.13248 0.85928 0.96228 0.92441 0.91289 1.28929 1.18899 0.25438 0.45668 0.42615 1.15909 0.83129 0.82047 0.76438 0.94950 0.99617 1.20027 0.18461 0.19948 0.54607 1.15952 0.83071 0.86190 0.76729 0.79414 1.04999 1.13703 0.07649 0.25050 0.37956 1.17425 0.81401 0.74959 0.42410 0.89138 0.92145 0.83512 -0.06463 -0.24056 0.21456 1.17445 0.81409 0.77314 0.30760 0.83169 0.94944 0.77581 -0.05929 -0.17828 0.16219 1.17439 0.81401 0.75577 0.54599 0.93157 0.93859 0.74658 0.06692 0.14996 0.21856 1.17437 0.81401 0.75251 0.54617 0.93404 0.92819 0.76208 0.07765 0.13478 0.23471 1.17429 0.81413 0.74577 0.52763 0.92942 0.90833 0.81439 0.12660 0.10177 0.25845 1.17429 0.81413 0.74550 0.52003 0.92410 0.91035 0.81722 0.11526 0.11996 0.25721 1.17448 0.81390 0.79433 0.24890 0.92772 0.81676 0.77152 0.09756 0.07026 0.16677 0.51221 0.22426 0.51636 0.22640 0.51849 0.24953 0.51878 0.25064 0.50302 0.19876 0.50279 0.19806 0.49801 0.19192 0.46138 0.16062 5.3961 -1.5363 -0.0432 5.6107 -52.2448 -59.9544 -67.4447 2.1679 1.1704 -2.0668 7.6365 -0.0731 -7.5634 2.1679 1.1704 -2.0668 96.2786 12.9948 -3.7077 21.1826 10.4798 25.8510 -13.3162 4.4776 -7.0363 -5.0366 -1778.5382 -392.9618 -100.7898 -75.9308 -24.4688 -21.8598 -0.8373 27.8775 10.1008 -424.5040 -409.9908 -89.9861 -23.4460 22.5189 -0.7239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.606004 0.000000 6.519321 7.942464 0.000000 2.275494 1.439897 6.542880 0.000000 2.456702 3.763066 4.251092 2.462100 0.000000 5.156567 6.565010 1.390954 5.177745 2.860144 0.000000 2.904470 4.871350 3.728156 3.726659 1.420822 2.456402 0.000000 3.736932 4.382572 3.729824 2.946274 1.421949 2.458158 2.441887 0.000000 4.302617 6.159658 2.450314 4.907782 2.458430 1.427974 1.402042 2.822534 0.000000 4.907248 5.780299 2.449988 4.343148 2.459591 1.427968 2.821428 1.403982 2.455124 0.000000 1.289658 2.398477 5.730799 1.382756 1.481111 4.340015 2.486976 2.559122 3.789049 3.838126 0.000000 2.553045 4.901604 4.623201 4.008439 2.163282 3.454550 1.094939 3.425943 2.176878 3.916105 2.651704 0.000000 4.079398 4.055717 4.600391 2.673645 2.194264 3.440188 3.444707 1.096856 3.918492 2.152982 2.816810 4.341482 0.000000 4.955223 7.035722 2.691313 5.861702 3.449324 2.188259 2.168880 3.919175 1.096656 3.450841 4.655602 2.511111 5.015012 0.000000 5.868203 6.439418 2.690860 5.009061 3.450731 2.188260 3.917945 2.170491 3.450750 1.096661 4.726404 5.012524 2.471944 4.360425 0.000000 7.226509 8.411817 1.015969 6.981408 4.853494 2.103206 4.554691 4.062878 3.375532 2.667740 6.325013 5.517670 4.757388 3.704594 2.475413 0.000000 6.944594 8.598642 1.016040 7.240006 4.850550 2.101129 4.058076 4.554493 2.664849 3.373994 6.301383 4.785000 5.497228 2.472351 3.703846 1.743273 0.000000 3.233217 2.048695 6.471058 1.017610 2.794514 5.172501 4.152284 2.814669 5.154150 4.148320 2.170704 4.622606 2.268525 6.172982 4.637822 6.783157 7.254902 0.000000 1.927164 1.018094 7.968077 1.898657 3.717762 6.577318 4.597212 4.622896 5.964820 5.986194 2.238840 4.415514 4.513290 6.736019 6.769715 8.541300 8.528126 2.773638 0.000000 3.4550024 0.5429025 0.4717337 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 17646 LenC2= 3185 LenP2D= 11417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.574210888954 -530.515181307137 0.059029581817 -530.709289424373 -0.194108117235 -530.759083374769 -0.049793950397 -530.785586122242 -0.026502747473 -530.787974022094 -0.002387899851 -530.788180818105 -0.000206796011 -530.788214950590 -0.000034132485 -530.788221927986 -0.000006977396 -530.788312466067 -0.000090538081 -530.788312396156 0.000000069911 -530.788312612570 -0.000000216414 -530.788312628077 -0.000000015507 -530.788312632572 -0.000000004495 -530.788312633100 -0.000000000528 -530.788312633127 -0.000000000026 -530.788312633136 -0.000000000010 -530.788312633 17 5.288059027390e+02 -2.383087835945e+03 7.524539485008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12299599e+00 -6.04430968e-01 -1.70052442e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034092790 0.062279989 0.020757670 -0.042873112 0.010992362 0.014728719 -0.005483535 0.001420031 0.005231594 0.027921083 0.004662576 -0.004552254 -0.009758655 0.002359139 -0.000778333 0.013857477 -0.002552637 -0.005074087 -0.006287761 0.009425690 0.000188953 -0.007514225 -0.009660994 -0.000001770 0.003249228 -0.001262502 0.000309043 0.004922472 0.001409855 -0.000834807 0.025733094 -0.063698923 -0.014539870 -0.001016819 -0.000389978 0.000261595 -0.001459545 -0.000915757 0.001129978 0.004371713 0.004622603 -0.001506471 0.004022698 -0.005263171 0.001025058 0.004090337 -0.011252170 0.001160363 0.004894856 0.010355127 -0.003205095 0.008584726 -0.004401102 0.001098601 0.006838757 -0.008130139 -0.015398885 0.063698923 0.016182726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.803643644432 -530.803668307524 -0.000024663092 -530.803668102272 0.000000205252 -530.803719148433 -0.000051046162 -530.803718511523 0.000000636910 -530.803719337522 -0.000000825999 -530.803719332530 0.000000004992 -530.803719339438 -0.000000006908 -530.803719339517 -0.000000000079 -530.803719339549 -0.000000000032 -530.803719339546 0.000000000002 -530.803719340 11 5.283116506622e+02 -2.373428990637e+03 7.478758409949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.798760 -18.736512 -14.070618 -14.025708 -10.002277 -9.968022 -9.922809 -9.918819 -9.914857 -9.912782 -9.911367 -1.004482 -0.922439 -0.857998 -0.791187 -0.768442 -0.687408 -0.681559 -0.593076 -0.571497 -0.556012 -0.498357 -0.489224 -0.480339 -0.465122 -0.406692 -0.399858 -0.386763 -0.381883 -0.370529 -0.353067 -0.343515 -0.327811 -0.309885 -0.300756 -0.271563 -0.236860 -0.219056 -0.195570 -0.181085 -0.063990 -0.046034 0.007723 0.024176 0.044068 0.060941 0.091862 0.095802 0.107802 0.111070 0.146711 0.152120 0.163635 0.170687 0.204172 0.207262 0.214195 0.259429 0.260628 0.269397 0.283672 0.296302 0.300013 0.324963 0.335550 0.347164 0.356045 0.373513 0.378200 0.383089 0.392733 0.405224 0.414547 0.423795 0.430675 0.439160 0.447635 0.469392 0.487182 0.506138 0.511239 0.528684 0.558005 0.614369 0.619560 0.620968 0.647301 0.659179 0.668842 0.709019 0.730293 0.738120 0.786306 0.800658 0.814264 0.865702 0.880662 0.904169 0.921969 0.941323 0.960721 0.980925 1.009943 1.029983 1.046611 1.097308 1.125428 1.188389 1.214023 1.302612 1.338777 1.395267 1.459659 1.624240 1.684368 22.252850 22.490252 22.564647 22.574625 22.658766 22.703923 22.770695 31.437199 31.475319 41.459346 41.556291 29.118724 29.118423 22.046055 22.046909 15.956303 15.958031 15.955133 15.954037 15.955022 15.954741 15.954942 2.339570 2.701862 1.856290 2.047290 1.833563 1.609378 1.775360 1.796522 1.414961 1.620726 1.220492 1.427697 1.675624 1.822941 1.422539 1.388913 1.277596 1.355006 1.922002 1.178662 2.055987 2.104847 1.474274 1.657211 1.719523 1.144330 2.367039 1.949101 1.978201 1.845476 1.386368 2.552531 2.287582 1.284929 1.491952 1.196117 1.212971 1.821353 1.903568 1.317321 1.387850 1.553195 1.636201 1.120438 1.054566 2.127756 1.749233 1.258271 1.458014 1.535672 1.339943 1.259012 1.350576 1.987797 1.974100 1.951537 1.561062 1.661999 1.604906 1.868465 2.292345 1.885193 2.429837 1.656900 2.202100 2.294781 2.274393 1.718697 2.756280 1.936524 2.187610 2.578557 2.638042 3.116281 2.211716 2.241704 2.373965 2.495101 2.239486 2.546978 2.205102 2.762140 2.577051 2.551996 2.907408 2.956647 2.928676 2.857567 2.886115 2.923801 2.708992 2.967230 2.916444 2.911577 2.916304 2.577742 2.571189 2.692555 3.944177 2.759363 3.397287 3.083389 4.768902 5.162828 57.413451 57.410052 57.406590 57.400594 57.390607 57.398512 57.381313 80.072305 80.071060 105.850309 105.844127 5.283116506622D+02 PT903.700S 2018-01-22T14:19:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.251540 -0.406829 -0.651338 -0.307128 0.280733 0.449170 -0.342338 -0.358503 -0.400773 -0.398043 0.117813 0.263530 0.257248 0.231981 0.230581 0.298218 0.299149 0.310073 0.377993 0.00000 -9.96802 -9.92281 -9.91882 -9.91486 -9.91278 -9.91137 -1.00448 -0.92244 -0.85800 -0.79119 -0.76844 -0.68741 -0.68156 -0.59308 -0.57150 -0.55601 -0.49836 -0.48922 -0.48034 -0.46512 -0.40669 -0.39986 -0.38676 -0.38188 -0.37053 -0.35307 -0.34352 -0.32781 -0.30989 -0.30076 -0.27156 -0.23686 -0.21906 -0.19557 -0.18108 -0.06399 -0.04603 0.00772 0.02418 0.04407 0.06094 0.09186 0.09580 0.10780 0.11107 0.14671 0.15212 0.16364 0.17069 0.20417 0.20726 0.21420 0.25943 0.26063 0.26940 0.28367 0.29630 0.30001 0.32496 0.33555 0.34716 0.35604 0.37351 0.37820 0.38309 0.39273 0.40522 0.41455 0.42379 0.43068 0.43916 0.44763 0.46939 0.48718 0.50614 0.51124 0.52868 0.55801 0.61437 0.61956 0.62097 0.64730 0.65918 0.66884 0.70902 0.73029 0.73812 0.78631 0.80066 0.81426 0.86570 0.88066 0.90417 0.92197 0.94132 0.96072 0.98093 1.00994 1.02998 1.04661 1.09731 1.12543 1.18839 1.21402 1.30261 1.33878 1.39527 1.45966 1.62424 1.68437 22.25285 22.49025 22.56465 22.57463 22.65877 22.70392 22.77070 31.43720 31.47532 41.45935 41.55629 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 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 -18.79876 -18.73651 -14.07062 -14.02571 -10.00228 -9.96802 -9.92281 -9.91882 -9.91486 -9.91278 -9.91137 -1.00448 -0.92244 -0.85800 -0.79119 -0.76844 -0.68741 -0.68156 -0.59308 -0.57150 -0.55601 -0.49836 -0.48922 -0.48034 -0.46512 -0.40669 -0.39986 -0.38676 -0.38188 -0.37053 -0.35307 -0.34352 -0.32781 -0.30989 -0.30076 -0.27156 -0.23686 -0.21906 -0.19557 -0.18108 -0.06399 -0.04603 0.00772 0.02418 0.04407 0.06094 0.09186 0.09580 0.10780 0.11107 0.14671 0.15212 0.16364 0.17069 0.20417 0.20726 0.21420 0.25943 0.26063 0.26940 0.28367 0.29630 0.30001 0.32496 0.33555 0.34716 0.35604 0.37351 0.37820 0.38309 0.39273 0.40522 0.41455 0.42379 0.43068 0.43916 0.44763 0.46939 0.48718 0.50614 0.51124 0.52868 0.55801 0.61437 0.61956 0.62097 0.64730 0.65918 0.66884 0.70902 0.73029 0.73812 0.78631 0.80066 0.81426 0.86570 0.88066 0.90417 0.92197 0.94132 0.96072 0.98093 1.00994 1.02998 1.04661 1.09731 1.12543 1.18839 1.21402 1.30261 1.33878 1.39527 1.45966 1.62424 1.68437 22.25285 22.49025 22.56465 22.57463 22.65877 22.70392 22.77070 31.43720 31.47532 41.45935 41.55629 -0.00001 0.58057 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03970 -0.10769 0.00292 0.04184 0.01218 -0.00663 0.01409 0.03416 -0.00383 0.01966 -0.00371 0.01401 -0.00206 -0.01896 -0.02060 -0.00227 0.00386 0.00172 0.03301 0.01086 -0.04324 -0.00226 0.01079 0.00566 -0.00023 -0.00018 -0.00569 -0.00174 0.00005 0.00111 -0.00012 0.00982 -0.00667 0.00264 0.01919 -0.00345 -0.00200 -0.00033 0.02771 0.00146 0.00352 -0.01818 0.00066 -0.00946 0.00492 0.02670 0.03136 0.01159 -0.01079 0.01520 0.00303 0.00568 0.00028 0.00313 -0.01314 -0.00352 -0.01154 0.01157 -0.01429 -0.00254 0.01898 0.00640 0.00895 0.00472 0.00486 -0.00713 -0.00691 -0.00436 0.01931 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85922 0.96719 0.88012 1.21131 1.08187 1.07979 0.41262 0.31217 0.41569 1.13255 0.85919 0.96756 0.92874 0.86450 1.12477 1.37869 0.26111 0.32268 0.54499 1.15903 0.83141 0.81171 0.75634 0.95166 0.98784 1.21600 0.19002 0.22516 0.55631 1.15927 0.83103 0.83867 0.72505 0.81799 1.02051 1.20326 0.10395 0.19939 0.44336 1.17428 0.81402 0.74853 0.43659 0.88123 0.91733 0.83320 -0.07296 -0.28111 0.23076 1.17446 0.81412 0.77243 0.30612 0.82978 0.94999 0.76922 -0.06482 -0.22576 0.17347 1.17441 0.81402 0.75589 0.56334 0.92570 0.94382 0.73350 0.06055 0.15755 0.21871 1.17439 0.81405 0.75115 0.55381 0.92428 0.92345 0.76091 0.09184 0.10550 0.24355 1.17431 0.81416 0.74444 0.54254 0.92234 0.90260 0.81101 0.13325 0.09210 0.26823 1.17431 0.81416 0.74440 0.53470 0.91500 0.90572 0.81420 0.13509 0.11168 0.26460 1.17448 0.81402 0.78863 0.22922 0.91699 0.82002 0.76981 0.06038 0.04727 0.18190 0.51005 0.21817 0.51739 0.26489 0.51444 0.26274 0.51477 0.26447 0.49469 0.19488 0.49438 0.19356 0.49052 0.18410 0.45648 0.16636 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.352511 -0.384781 -0.685472 -0.342483 0.318134 0.500969 -0.347479 -0.342928 -0.404983 -0.413872 0.197279 0.271786 0.217722 0.222826 0.220758 0.310433 0.312065 0.325378 0.377161 0.00000 2.49327761e+00 -8.76592841e-01 -3.57633478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3373 -2.2281 -0.9090 6.7788 -54.3821 -57.7909 -68.9484 1.6470 0.9995 -1.0069 5.9917 2.5829 -8.5746 1.6470 0.9995 -1.0069 133.0539 4.0815 -4.1324 19.9393 14.0535 -6.4684 -8.4002 6.8733 -5.2888 -4.2574 -1915.0262 -395.8782 -80.4379 -134.4336 -0.0917 -3.7703 4.4676 23.1362 10.3994 -423.0032 -426.0794 -93.6852 -5.1937 16.5460 -8.5683 0 -530.8037193 4.216E-9 5.463E-5 4.4546923,1.9203323,-6.3750247,1.2245365,0.7430705,-0.7485784 C01 [X(C7H8N2O2)] 2.4932776 -0.8765928 -0.3576335 @ 0.000127320 -0.000158932 -0.000041162 -0.000133155 -0.000023789 0.000004848 0.000001390 0.000002047 0.000042332 0.000087776 -0.000046299 -0.000003048 0.000004750 -0.000016500 0.000009445 0.000000935 -0.000006148 -0.000020508 -0.000010394 0.000006970 0.000007109 -0.000010945 0.000010054 -0.000005283 0.000013438 0.000005829 -0.000005494 0.000009349 -0.000013180 0.000007081 -0.000129982 0.000265190 0.000051961 -0.000002313 -0.000005790 -0.000007314 0.000002578 0.000001703 -0.000003396 0.000005677 -0.000006412 -0.000002886 0.000001331 0.000001622 0.000001231 0.000000945 -0.000006245 -0.000015443 0.000002045 -0.000008918 -0.000017740 -0.000029339 -0.000001444 0.000002001 0.000058593 0.000000242 -0.000003733 144.08709999999996 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245297 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5298.inp" -scrdir="/scratch/" chk=000245297-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 000245297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000278 0.000056 0.011450 0.002607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.335987e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.4377614850 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.606004 0.000000 6.519321 7.942464 0.000000 2.275495 1.439897 6.542880 0.000000 2.456702 3.763065 4.251092 2.462100 0.000000 5.156567 6.565010 1.390953 5.177745 2.860144 0.000000 2.904471 4.871350 3.728155 3.726659 1.420822 2.456402 0.000000 3.736932 4.382572 3.729825 2.946273 1.421949 2.458159 2.441888 0.000000 4.302617 6.159658 2.450314 4.907781 2.458430 1.427974 1.402042 2.822534 0.000000 4.907248 5.780299 2.449988 4.343148 2.459592 1.427968 2.821429 1.403982 2.455124 0.000000 1.289658 2.398477 5.730800 1.382757 1.481111 4.340016 2.486976 2.559122 3.789049 3.838126 0.000000 2.553045 4.901604 4.623201 4.008439 2.163281 3.454550 1.094938 3.425943 2.176878 3.916105 2.651704 0.000000 4.079398 4.055718 4.600390 2.673645 2.194264 3.440188 3.444708 1.096856 3.918491 2.152981 2.816811 4.341482 0.000000 4.955224 7.035723 2.691313 5.861702 3.449324 2.188259 2.168880 3.919176 1.096656 3.450841 4.655603 2.511111 5.015012 0.000000 5.868203 6.439418 2.690859 5.009061 3.450731 2.188259 3.917945 2.170492 3.450750 1.096660 4.726404 5.012524 2.471944 4.360425 0.000000 7.226509 8.411817 1.015970 6.981408 4.853494 2.103206 4.554691 4.062878 3.375532 2.667740 6.325014 5.517670 4.757387 3.704595 2.475412 0.000000 6.944594 8.598642 1.016039 7.240006 4.850551 2.101129 4.058076 4.554494 2.664849 3.373994 6.301384 4.784999 5.497228 2.472351 3.703846 1.743274 0.000000 3.233217 2.048695 6.471057 1.017609 2.794513 5.172501 4.152284 2.814668 5.154150 4.148320 2.170705 4.622606 2.268525 6.172982 4.637822 6.783156 7.254902 0.000000 1.927164 1.018095 7.968077 1.898658 3.717762 6.577318 4.597212 4.622896 5.964820 5.986195 2.238840 4.415514 4.513291 6.736019 6.769716 8.541300 8.528126 2.773638 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,9,10,5,6,11,3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:19O1ONNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s3;s5;s5;s6s7;s6s8;s1s4s5;s7;s8;s9;s10;s3;s3;s4;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.4550017 0.5429025 0.4717337 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= 17646 LenC2= 3185 LenP2D= 11417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.584803268925 -530.428269142157 0.156534126768 -530.721900375511 -0.293631233355 -530.779099000084 -0.057198624573 -530.798304055636 -0.019205055552 -530.803277099974 -0.004973044337 -530.803620771470 -0.000343671497 -530.803655517243 -0.000034745772 -530.803665417095 -0.000009899853 -530.803730022248 -0.000064605153 -530.803729753731 0.000000268517 -530.803730239263 -0.000000485531 -530.803730225659 0.000000013604 -530.803730256019 -0.000000030361 -530.803730257051 -0.000000001032 -530.803730257186 -0.000000000135 -530.803730257185 0.000000000001 -530.803730257185 0.000000000000 -530.803730257 18 5.283116202948e+02 -2.373428924170e+03 7.478758121326e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055722. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 5.41D+02 1.79D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.66D+01 2.04D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 7.42D-01 1.47D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 3.40D-04 2.41D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.84D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 4.85D-12 2.59D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.11D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.987 -0.377 99.566 -1.107 0.709 40.607 356.591 0.107 227.212 -4.137 -0.459 58.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.400S 2018-01-22T14:21:55.000+01:00 -18.79876 -18.73651 -14.07062 -14.02571 -10.00228 -9.96802 -9.92281 -9.91882 -9.91486 -9.91278 -9.91137 -1.00448 -0.92244 -0.85800 -0.79119 -0.76844 -0.68741 -0.68156 -0.59308 -0.57150 -0.55601 -0.49836 -0.48922 -0.48034 -0.46512 -0.40669 -0.39986 -0.38676 -0.38188 -0.37053 -0.35307 -0.34352 -0.32781 -0.30989 -0.30076 -0.27156 -0.23686 -0.21906 -0.19557 -0.18108 -0.06399 -0.04603 0.00772 0.02418 0.04407 0.06094 0.09186 0.09580 0.10780 0.11107 0.14671 0.15212 0.16364 0.17069 0.20417 0.20727 0.21419 0.25943 0.26063 0.26940 0.28367 0.29631 0.30001 0.32497 0.33555 0.34716 0.35605 0.37352 0.37820 0.38310 0.39272 0.40523 0.41454 0.42379 0.43067 0.43915 0.44763 0.46940 0.48719 0.50614 0.51123 0.52868 0.55800 0.61436 0.61956 0.62097 0.64730 0.65918 0.66885 0.70901 0.73030 0.73811 0.78631 0.80066 0.81426 0.86571 0.88066 0.90417 0.92197 0.94133 0.96073 0.98092 1.00995 1.02997 1.04660 1.09731 1.12542 1.18839 1.21403 1.30261 1.33878 1.39527 1.45966 1.62424 1.68436 22.25285 22.49025 22.56465 22.57462 22.65876 22.70392 22.77069 31.43720 31.47532 41.45935 41.55629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.352504 -0.384785 -0.685471 -0.342451 0.318084 0.500970 -0.347436 -0.342877 -0.405038 -0.413816 0.197231 0.271783 0.217698 0.222834 0.220751 0.310430 0.312063 0.325370 0.377163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.352504 -0.007622 -0.062978 -0.017080 0.318084 0.500970 -0.075653 -0.125179 -0.182204 -0.193065 0.197231 0.00000 -2.47034035e+00 -9.45794233e-01 3.39949830e-01 1.77987160e+02 -3.77366945e-01 9.95660656e+01 -1.10707257e+00 7.09215212e-01 4.06065564e+01 -8.3062 -0.0008 -0.0008 -0.0005 6.0124 8.6882 45.4507 86.1367 133.4490 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 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 45.4269 86.1252 133.4434 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