Gaussian 09 GINC-KIMIK2024 CBGUSER 000257304 EM64L-G09RevD.01 16-Feb-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 102.0736 0 1 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3437.inp" -scrdir="/scratch/" chk=000257304.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 000257304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 4 5 11 5 7 5 20 21 6 9 10 14 15 16 8 12 13 17 18 19 1.4987 1.4376 1.0261 1.3044 1.4701 1.4415 1.0141 1.0163 1.5253 1.1153 1.1137 1.0955 1.0982 1.0969 1.5318 1.1133 1.118 1.0959 1.0983 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 5 20 1 1 1 6 6 9 1 1 2 4 4 4 14 14 15 2 2 2 8 8 12 7 7 7 17 17 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 11 11 7 20 21 21 6 9 10 9 10 10 2 3 3 14 15 16 15 16 16 8 12 13 12 13 13 17 18 19 18 19 19 115.9078 111.8842 112.9335 123.6824 115.8958 114.1995 110.16 109.3959 107.4222 111.9938 110.9078 110.8635 106.1755 120.2832 112.1224 127.5897 112.416 111.5462 110.5075 107.5872 107.315 107.2237 114.4652 111.2658 104.5629 110.284 109.3865 106.4065 110.8589 110.9309 112.5637 107.2288 107.4577 107.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 11 11 7 7 5 5 5 20 20 21 21 1 1 1 9 9 9 10 10 10 2 2 2 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 2 3 2 3 1 3 8 12 13 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 175.6275 -63.9075 52.301 44.1786 164.6436 -79.148 4.6232 -174.6487 135.5778 -43.694 173.2692 -7.5821 -61.9928 63.8655 178.3381 -25.5023 155.2913 -155.16 25.6336 -66.8258 54.1237 173.3049 174.8605 -64.19 54.9912 57.1669 178.1164 -62.7024 -166.7131 -47.6944 72.8903 66.9181 -174.0632 -53.4785 -49.7795 69.2393 -170.1761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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= 2775 NPrTT= 13737 LenC2= 2681 LenP2D= 9496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00345 0.00415 0.00532 0.00937 0.01180 0.01218 0.01583 0.03148 0.04019 0.04243 0.04887 0.05350 0.05459 0.05513 0.05637 0.05661 0.06088 0.09352 0.11216 0.12567 0.13929 0.14555 0.15045 0.15807 0.15935 0.15998 0.16006 0.16120 0.16171 0.16221 0.21891 0.22155 0.22521 0.23807 0.25372 0.27915 0.29850 0.30457 0.31666 0.32152 0.32188 0.32316 0.32915 0.33882 0.33948 0.34036 0.34116 0.34190 0.34408 0.37648 0.40228 0.41820 0.43466 0.45233 0.46954 0.71950 RFO step: Lambda=-2.37769183D-08. 1 2 3 0.00152075 0.00000119 0.00000000 0.00000088 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.78359 2.65351 1.93330 2.48408 2.78922 2.67006 1.92257 1.91951 2.90688 2.08499 2.09919 2.09353 2.08776 2.08722 2.92642 2.11439 2.08994 2.09150 2.08681 2.08943 2.09983 2.02865 2.02791 2.09697 2.09405 2.07618 2.05544 1.92764 1.87826 1.93666 1.93979 1.93134 1.84816 2.09745 1.96326 2.22247 1.94711 1.93624 1.92398 1.88825 1.87478 1.89140 1.95455 1.99508 1.87026 1.89860 1.89810 1.84161 1.93873 1.91615 1.93956 1.89228 1.89385 1.88172 -2.97637 -0.85610 1.15842 0.70458 2.82485 -1.44382 -0.03052 3.11469 2.57194 -0.56603 2.98612 -0.15968 -1.51016 0.65913 2.69298 -0.45745 2.68807 3.04974 -0.08792 -1.06618 1.04045 3.13563 3.13358 -1.04297 1.05221 1.08530 -3.09125 -0.99608 -3.05432 -0.96158 1.11855 1.00674 3.09948 -1.10357 -0.99075 1.10199 -3.10106 -0.00001 0.00002 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00001 0.00003 -0.00015 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00000 0.00005 -0.00003 -0.00001 -0.00006 0.00002 0.00001 -0.00007 0.00007 -0.00010 0.00008 0.00001 -0.00001 -0.00001 0.00008 -0.00001 -0.00006 0.00001 -0.00007 -0.00001 0.00008 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00006 -0.00018 0.00022 0.00003 0.00001 -0.00005 -0.00002 0.00000 -0.00008 -0.00005 0.00004 0.00007 0.00001 0.00083 0.00081 0.00086 0.00092 0.00089 0.00095 -0.00014 -0.00007 -0.00020 -0.00013 0.00016 0.00008 -0.00172 -0.00169 -0.00157 -0.00019 -0.00011 -0.00017 -0.00009 -0.00002 -0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00018 0.00018 0.00011 0.00002 0.00002 -0.00004 0.00007 0.00007 0.00001 -0.00006 0.00005 0.00001 0.00004 0.00007 -0.00001 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 0.00001 -0.00026 -0.00008 -0.00013 -0.00001 -0.00009 -0.00002 0.00004 0.00005 0.00003 0.00009 -0.00013 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00011 0.00005 0.00011 -0.00009 0.00001 0.00005 0.00004 -0.00008 -0.00007 0.00004 0.00005 0.00003 -0.00044 -0.00046 -0.00048 -0.00005 -0.00006 -0.00008 0.00015 0.00012 -0.00025 -0.00028 -0.00002 0.00001 -0.00096 -0.00114 -0.00098 -0.00085 -0.00088 0.00062 0.00059 -0.00020 -0.00020 -0.00023 -0.00011 -0.00011 -0.00014 -0.00020 -0.00020 -0.00023 -0.00001 0.00001 -0.00006 0.00008 0.00009 0.00003 0.00006 0.00008 0.00002 -0.00003 0.00010 0.00000 0.00007 -0.00008 0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00002 -0.00005 -0.00004 -0.00003 0.00008 -0.00003 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00014 0.00008 -0.00036 0.00000 -0.00012 -0.00002 -0.00010 0.00006 0.00003 -0.00002 0.00005 0.00002 -0.00014 0.00012 0.00001 -0.00010 -0.00001 0.00001 0.00003 0.00006 -0.00030 0.00027 0.00014 -0.00008 -0.00004 0.00003 0.00004 -0.00016 -0.00012 0.00008 0.00013 0.00004 0.00038 0.00035 0.00038 0.00087 0.00083 0.00087 0.00001 0.00005 -0.00045 -0.00041 0.00014 0.00009 -0.00268 -0.00283 -0.00255 -0.00104 -0.00100 0.00045 0.00050 -0.00022 -0.00026 -0.00026 -0.00011 -0.00015 -0.00014 -0.00017 -0.00022 -0.00021 0.00017 0.00018 0.00006 0.00010 0.00012 -0.00001 0.00013 0.00015 0.00002 2.78357 2.65362 1.93330 2.48415 2.78914 2.67007 1.92255 1.91948 2.90694 2.08499 2.09922 2.09349 2.08773 2.08719 2.92651 2.11436 2.09002 2.09145 2.08679 2.08938 2.09981 2.02859 2.02776 2.09706 2.09369 2.07618 2.05532 1.92762 1.87816 1.93671 1.93982 1.93132 1.84821 2.09747 1.96312 2.22258 1.94712 1.93615 1.92397 1.88827 1.87481 1.89146 1.95426 1.99534 1.87039 1.89852 1.89807 1.84164 1.93876 1.91599 1.93944 1.89235 1.89398 1.88176 -2.97598 -0.85574 1.15881 0.70544 2.82568 -1.44295 -0.03051 3.11474 2.57149 -0.56644 2.98626 -0.15958 -1.51284 0.65630 2.69043 -0.45849 2.68708 3.05019 -0.08742 -1.06640 1.04019 3.13537 3.13348 -1.04311 1.05206 1.08512 -3.09147 -0.99629 -3.05416 -0.96140 1.11861 1.00684 3.09960 -1.10358 -0.99062 1.10214 -3.10104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005997 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.870409e-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 1 1 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 4 5 11 5 7 5 20 21 6 9 10 14 15 16 8 12 13 17 18 19 1.473 1.4042 1.0231 1.3145 1.476 1.4129 1.0174 1.0158 1.5383 1.1033 1.1108 1.1079 1.1048 1.1045 1.5486 1.1189 1.106 1.1068 1.1043 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 5 5 20 1 1 1 6 6 9 1 1 2 4 4 4 14 14 15 2 2 2 8 8 12 7 7 7 17 17 18 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 11 11 7 20 21 21 6 9 10 9 10 10 2 3 3 14 15 16 15 16 16 8 12 13 12 13 13 17 18 19 18 19 19 120.3115 116.2332 116.1905 120.1476 119.9803 118.9565 117.7681 110.4455 107.6165 110.9623 111.1417 110.6578 105.8917 120.1751 112.4866 127.3379 111.561 110.9387 110.2358 108.189 107.4171 108.3693 111.9877 114.3095 107.1578 108.7819 108.7533 105.5165 111.0809 109.7872 111.1286 108.4194 108.5095 107.8145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 11 4 4 11 11 7 7 5 5 5 20 20 21 21 1 1 1 9 9 9 10 10 10 2 2 2 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 9 10 6 9 10 2 3 2 3 1 3 8 12 13 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -170.5334 -49.0506 66.3728 40.3693 161.852 -82.7245 -1.7487 178.4587 147.3613 -32.4314 171.0922 -9.1488 -86.5257 37.7654 154.2963 -26.2102 154.0153 174.7371 -5.0375 -61.0879 59.6135 179.6582 179.5411 -59.7575 60.2871 62.183 -177.1156 -57.071 -174.9998 -55.0945 64.0882 57.6819 177.5872 -63.2301 -56.7659 63.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0736 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378886 0.000000 2.388609 2.464435 0.000000 1.498677 2.760838 3.758970 0.000000 1.437560 1.304370 1.441549 2.489029 0.000000 2.467978 4.266890 4.845608 1.525312 3.792951 0.000000 3.761018 1.470061 3.004162 4.219737 2.447307 5.732824 0.000000 4.405957 2.524446 3.278286 5.052060 3.114096 6.502417 1.531843 0.000000 2.119159 2.721593 4.106783 1.115297 2.765711 2.187384 4.052171 4.695281 0.000000 2.176358 2.680013 4.076785 1.113705 2.752563 2.185614 4.047438 5.158594 1.782213 0.000000 1.026066 3.147663 2.552850 2.108358 2.066136 2.590878 4.458097 5.157683 2.983191 2.623829 0.000000 4.202614 2.141924 3.025432 4.808660 2.829878 6.278508 1.113341 2.183701 4.855379 4.514282 4.692614 0.000000 4.428780 2.058507 4.065994 4.539989 3.289428 6.059661 1.117982 2.175629 4.239069 4.196734 5.186380 1.786769 0.000000 2.802579 4.727223 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15934 0.83097 0.83531 0.76040 0.92278 0.95674 1.17366 0.10898 0.15263 0.47379 1.15962 0.83055 0.86817 0.71317 0.94843 1.04460 0.96677 0.01552 0.26823 0.26725 1.15926 0.83112 0.83311 0.76614 0.97483 1.06435 1.06336 0.18839 0.38072 0.35851 1.17435 0.81433 0.73498 0.60567 0.86253 0.84267 0.91183 0.04874 0.13294 0.18005 1.17449 0.81453 0.78247 0.23802 0.85663 0.82383 0.82628 0.00368 0.13579 0.15598 1.17421 0.81433 0.72459 0.68256 0.87619 0.92205 0.92839 0.13083 0.23750 0.22667 1.17432 0.81434 0.73257 0.62761 0.79250 0.94538 0.89652 0.08825 0.23777 0.13466 1.17423 0.81438 0.72872 0.66693 0.91459 0.91824 0.88691 0.21113 0.22052 0.14807 0.50905 0.26281 0.50975 0.26848 0.50189 0.22799 0.51235 0.28827 0.51228 0.26758 0.51538 0.27705 0.51185 0.25953 0.51250 0.26399 0.51315 0.26381 0.51058 0.24972 0.52223 0.28505 0.50176 0.20703 0.50224 0.20222 -0.0453 1.3784 1.5028 2.0397 -43.1403 -49.9867 -50.8357 0.1685 -2.2515 3.0024 4.8472 -1.9991 -2.8481 0.1685 -2.2515 3.0024 -6.2833 1.1805 10.4485 3.3769 3.5413 -1.6098 -3.3551 7.6953 10.1481 -1.7841 -1455.1510 -299.4685 -173.6185 46.7421 18.8569 48.9423 -28.7826 20.5452 -34.1485 -275.5461 -276.3428 -62.7938 -6.7565 2.1939 11.9842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356960 0.000000 2.342167 2.444861 0.000000 1.473014 2.811840 3.723698 0.000000 1.404179 1.314518 1.412936 2.495858 0.000000 2.473664 4.317081 4.792137 1.538256 3.793026 0.000000 3.713545 1.475991 2.923032 4.275886 2.419789 5.771555 0.000000 4.420551 2.507645 3.590910 4.941239 3.245435 6.317876 1.548597 0.000000 2.090653 2.637486 4.001617 1.103329 2.689373 2.192680 3.969317 4.368961 0.000000 2.138814 2.887098 4.143038 1.110845 2.861713 2.192227 4.313877 5.233454 1.767063 0.000000 1.023058 3.197445 2.503069 2.132760 2.070371 2.639770 4.470603 5.254593 2.980901 2.659275 0.000000 4.084282 2.188646 2.669930 4.916238 2.691210 6.370580 1.118889 2.183075 4.798537 4.939210 4.643138 0.000000 4.434828 2.089209 3.910125 4.738315 3.261454 6.272742 1.105951 2.173133 4.388360 4.548429 5.210792 1.771188 0.000000 2.764558 4.831796 4.959498 2.201384 4.139911 1.107851 6.295289 7.003951 3.119650 2.570078 2.519859 6.748002 6.806577 0.000000 2.742224 4.683893 4.861026 2.191227 4.031861 1.104797 6.060603 6.374378 2.547099 3.113338 2.887467 6.649412 6.692888 1.792213 0.000000 3.430470 4.939549 5.767127 2.182085 4.646451 1.104509 6.376815 6.894548 2.539681 2.515837 3.691805 7.084342 6.739179 1.783200 1.791543 0.000000 5.476596 3.464419 4.397400 6.020317 4.231972 7.417248 2.203647 1.106772 5.445580 6.245250 6.271138 2.518105 2.505606 8.089563 7.480033 7.978447 0.000000 4.544395 2.729689 4.259670 4.751762 3.606647 6.069968 2.185282 1.104294 3.976265 5.062368 5.486404 3.100315 2.526326 6.885501 6.113587 6.499912 1.793535 0.000000 4.210349 2.819942 3.160973 4.939574 3.108475 6.178715 2.203426 1.105680 4.432483 5.432092 4.957839 2.554554 3.101810 6.837106 6.068036 6.866244 1.795676 1.785801 0.000000 2.540063 3.303868 1.017381 3.996426 2.113786 4.783593 3.861179 4.307211 4.346638 4.589224 2.435999 3.623924 4.884786 4.872223 4.669816 5.834057 5.120046 4.922379 3.670030 0.000000 3.275963 2.707832 1.015760 4.572511 2.101868 5.744422 2.643998 3.290081 4.740428 4.885666 3.487121 2.054448 3.617084 5.935979 5.833653 6.680777 3.886862 4.163189 2.910255 1.740620 0.000000 3.6838371 0.9835048 0.8529709 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= 105 105 105 105 105 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 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= 2775 NPrTT= 13737 LenC2= 2685 LenP2D= 9493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.20D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -361.848687348819 -361.872887137969 -0.024199789150 -362.023464340335 -0.150577202366 -362.007008239598 0.016456100737 -362.078656543729 -0.071648304131 -362.082321523586 -0.003664979857 -362.082403447758 -0.000081924172 -362.082408040789 -0.000004593032 -362.082408709655 -0.000000668866 -362.082490394335 -0.000081684680 -362.082490459823 -0.000000065489 -362.082490453874 0.000000005950 -362.082490477303 -0.000000023429 -362.082490480643 -0.000000003340 -362.082490480745 -0.000000000102 -362.082490480755 -0.000000000010 -362.082490480754 0.000000000001 -362.082490481 17 3.603040255674e+02 -1.613714570784e+03 5.058608720264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17091945. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78238795e-02 5.42301956e-01 5.91257424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011208300 -0.005629507 -0.015863421 0.007805331 -0.002021859 0.001802254 0.000815292 -0.013858264 -0.003380379 -0.007430713 -0.002142124 0.006259943 0.005314193 0.008310406 0.007303941 0.002847657 -0.003510564 0.002877350 0.004991226 -0.005470642 -0.011755087 -0.003628741 -0.004440594 0.001072432 0.002462285 0.006667000 -0.002822431 -0.001472031 0.001328263 0.003167335 0.000994114 0.003027743 0.003180347 -0.001093401 0.000631348 0.000899457 -0.002815633 0.006198602 0.004995907 0.002392976 0.006587279 -0.003741871 -0.000511594 -0.000062013 0.004912324 0.001903482 -0.003965355 -0.003107513 -0.006507137 -0.000033956 -0.001658662 0.002948791 -0.003178362 0.001271538 -0.001390152 0.005392440 0.005857035 0.010094545 0.003423997 0.004875967 -0.006512191 0.002746160 -0.006146467 0.015863421 0.005383217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.090757134770 -362.090764721159 -0.000007586389 -362.090764598196 0.000000122962 -362.090764751068 -0.000000152872 -362.090764757375 -0.000000006307 -362.090764757986 -0.000000000612 -362.090764757995 -0.000000000008 -362.090764757995 0.000000000000 -362.090764758 8 3.602460268461e+02 -1.613221983586e+03 5.057075355733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17091657. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.999685 -13.995070 -13.942891 -9.979048 -9.912872 -9.906745 -9.883728 -9.872164 -0.879358 -0.797271 -0.773327 -0.673381 -0.651391 -0.565852 -0.551721 -0.501222 -0.480648 -0.458452 -0.408808 -0.401086 -0.385180 -0.375168 -0.344069 -0.327909 -0.324336 -0.314603 -0.305876 -0.291197 -0.290047 -0.197873 -0.175266 -0.164550 0.024545 0.053506 0.080302 0.106972 0.115863 0.122480 0.124720 0.142999 0.148324 0.163808 0.169838 0.178235 0.182671 0.189478 0.200398 0.208160 0.215128 0.218284 0.227609 0.262030 0.270599 0.279170 0.282342 0.289120 0.304495 0.321865 0.328259 0.336892 0.365725 0.387972 0.399965 0.413552 0.442942 0.460038 0.467771 0.501138 0.532105 0.551342 0.610481 0.655224 0.662329 0.692021 0.713284 0.761774 0.799953 0.855112 0.894731 0.906696 0.933791 0.941142 0.984909 0.992728 1.034293 1.073216 1.077226 1.090522 1.105859 1.111999 1.120803 1.125497 1.164148 1.245589 1.309646 1.391379 1.467908 1.497108 22.405121 22.536988 22.550549 22.636061 22.642393 31.455514 31.535028 31.577995 22.047315 22.046777 22.047468 15.960852 15.959837 15.959754 15.957091 15.957669 1.840709 1.890996 1.947947 1.478624 1.510429 1.543988 1.396792 1.515713 1.395582 1.407361 1.144135 1.320637 1.075195 1.058253 1.289651 1.287415 1.209953 1.156206 1.174351 1.116334 1.220931 1.691877 1.775269 1.737903 1.855979 1.350389 1.266419 1.130357 1.214047 1.103244 1.078686 1.391948 1.191943 1.168908 1.166058 1.031279 1.022289 1.140232 1.181509 1.187439 1.437147 1.269583 1.653310 1.225166 1.329490 1.319951 1.406610 1.327105 1.969010 1.583787 1.573521 1.429743 1.290777 1.996857 2.122133 2.020419 2.151272 2.532893 2.712709 2.439383 2.420738 2.741337 2.275410 2.038616 2.126522 2.209715 2.398186 2.448405 2.483467 2.822710 3.002515 3.044569 3.101403 2.914188 3.068496 2.802880 2.883869 2.539537 2.520265 2.542932 2.591091 2.610500 2.627037 2.581720 2.665940 2.837431 2.662374 3.210884 3.898146 3.893787 57.399226 57.407679 57.409868 57.380133 57.378956 80.071704 80.073500 80.070155 3.602460268461D+02 PT598.700S 2018-02-16T10:24:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C H H H H H H H H H H H H H -0.374611 -0.082316 -0.619789 -0.308098 0.188306 -0.717319 -0.443921 -0.683714 0.228140 0.221764 0.270126 0.199384 0.220142 0.207577 0.228618 0.223507 0.223038 0.239698 0.192720 0.291211 0.295537 0.00000 -9.90674 -9.88373 -9.87216 -0.87936 -0.79727 -0.77333 -0.67338 -0.65139 -0.56585 -0.55172 -0.50122 -0.48065 -0.45845 -0.40881 -0.40109 -0.38518 -0.37517 -0.34407 -0.32791 -0.32434 -0.31460 -0.30588 -0.29120 -0.29005 -0.19787 -0.17527 -0.16455 0.02454 0.05351 0.08030 0.10697 0.11586 0.12248 0.12472 0.14300 0.14832 0.16381 0.16984 0.17824 0.18267 0.18948 0.20040 0.20816 0.21513 0.21828 0.22761 0.26203 0.27060 0.27917 0.28234 0.28912 0.30449 0.32186 0.32826 0.33689 0.36572 0.38797 0.39997 0.41355 0.44294 0.46004 0.46777 0.50114 0.53210 0.55134 0.61048 0.65522 0.66233 0.69202 0.71328 0.76177 0.79995 0.85511 0.89473 0.90670 0.93379 0.94114 0.98491 0.99273 1.03429 1.07322 1.07723 1.09052 1.10586 1.11200 1.12080 1.12550 1.16415 1.24559 1.30965 1.39138 1.46791 1.49711 22.40512 22.53699 22.55055 22.63606 22.64239 31.45551 31.53503 31.57800 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 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 -13.99968 -13.99507 -13.94289 -9.97905 -9.91287 -9.90674 -9.88373 -9.87216 -0.87936 -0.79727 -0.77333 -0.67338 -0.65139 -0.56585 -0.55172 -0.50122 -0.48065 -0.45845 -0.40881 -0.40109 -0.38518 -0.37517 -0.34407 -0.32791 -0.32434 -0.31460 -0.30588 -0.29120 -0.29005 -0.19787 -0.17527 -0.16455 0.02454 0.05351 0.08030 0.10697 0.11586 0.12248 0.12472 0.14300 0.14832 0.16381 0.16984 0.17824 0.18267 0.18948 0.20040 0.20816 0.21513 0.21828 0.22761 0.26203 0.27060 0.27917 0.28234 0.28912 0.30449 0.32186 0.32826 0.33689 0.36572 0.38797 0.39997 0.41355 0.44294 0.46004 0.46777 0.50114 0.53210 0.55134 0.61048 0.65522 0.66233 0.69202 0.71328 0.76177 0.79995 0.85511 0.89473 0.90670 0.93379 0.94114 0.98491 0.99273 1.03429 1.07322 1.07723 1.09052 1.10586 1.11200 1.12080 1.12550 1.16415 1.24559 1.30965 1.39138 1.46791 1.49711 22.40512 22.53699 22.55055 22.63606 22.64239 31.45551 31.53503 31.57800 -0.00059 0.59305 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.07392 -0.09047 0.01519 0.02125 -0.03392 0.01233 0.02144 -0.02301 0.00090 0.01569 -0.01272 -0.00928 0.00275 -0.00759 -0.00118 0.01653 0.01242 -0.00177 -0.00065 0.00477 0.00273 -0.00620 -0.01516 0.01177 0.01316 -0.03745 0.03823 -0.00142 -0.03477 0.00857 0.00856 0.02689 0.03483 0.00365 0.00836 -0.00041 0.00328 0.00076 0.00792 -0.00126 0.00187 -0.00084 0.00439 0.02283 0.00548 -0.00470 -0.00109 -0.00541 0.02507 -0.02702 0.02831 -0.00637 -0.00894 -0.02645 0.00287 0.01950 -0.00204 0.00748 -0.01474 0.01123 0.00476 0.01540 0.00622 -0.01484 0.00016 0.00404 0.00372 0.01773 0.00624 0.02543 -0.01540 -0.00133 0.00808 -0.03096 -0.00118 -0.05547 -0.00734 0.00731 -0.00725 -0.00785 -0.00689 0.00728 -0.00341 0.01095 -0.03932 -0.03636 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15916 0.83119 0.82297 0.71937 0.93855 0.96330 1.20499 0.10508 0.14516 0.49183 1.15967 0.83051 0.87009 0.73281 0.91993 1.04073 0.98502 -0.01126 0.28222 0.29547 1.15907 0.83139 0.81571 0.73210 1.01238 1.04218 1.09354 0.26912 0.32860 0.38991 1.17432 0.81436 0.73492 0.59928 0.87103 0.83022 0.92847 0.06422 0.11464 0.17863 1.17446 0.81457 0.78264 0.18620 0.86173 0.83907 0.82159 -0.02194 0.12362 0.16575 1.17424 0.81435 0.72387 0.68989 0.87259 0.91675 0.91886 0.13524 0.23486 0.22057 1.17435 0.81431 0.73365 0.63142 0.80095 0.91370 0.90969 0.08574 0.18038 0.18040 1.17428 0.81438 0.72885 0.66505 0.90543 0.91238 0.87845 0.20514 0.22267 0.15881 0.51187 0.25143 0.51290 0.27058 0.49944 0.22710 0.51712 0.33341 0.51623 0.25742 0.51078 0.28854 0.50952 0.26567 0.50954 0.26994 0.51012 0.28633 0.50908 0.26055 0.51117 0.27692 0.49410 0.20384 0.49473 0.19186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C H H H H H H H H H H H H H -0.381598 -0.105183 -0.673998 -0.310088 0.252310 -0.701207 -0.424601 -0.665436 0.236705 0.216521 0.273461 0.149468 0.226343 0.200683 0.224805 0.220517 0.203548 0.230370 0.211918 0.302056 0.313406 0.00000 2.31049926e-01 9.10300889e-01 5.96958138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5873 2.3138 1.5173 2.8285 -44.1054 -46.6024 -52.4435 -1.3073 -0.8743 2.5466 3.6117 1.1147 -4.7264 -1.3073 -0.8743 2.5466 -1.5418 10.3344 14.5965 0.8086 6.3866 -1.4971 0.3396 4.8278 12.3557 -0.4597 -1431.7199 -323.5769 -155.5222 30.5091 13.5228 24.2661 -0.1371 17.1348 -14.6381 -275.1910 -270.4561 -75.7446 -0.8207 2.1772 10.6408 0 -362.0907648 3.387E-9 1.638E-5 2.6851986,0.8287744,-3.513973,-0.9719235,-0.6500102,1.8933497 C01 [X(C5H13N3)] 0.2310499 0.9103009 0.5969581 @ 0.000029726 0.000002101 0.000011749 -0.000010853 -0.000067091 -0.000002752 0.000005589 0.000030551 -0.000031792 -0.000011662 0.000004381 -0.000009686 -0.000004533 0.000031422 0.000021563 0.000029928 0.000010581 -0.000000015 -0.000005737 0.000039483 -0.000013183 -0.000024498 -0.000013062 0.000039875 -0.000004326 -0.000001765 0.000009836 -0.000000657 -0.000002641 -0.000001407 -0.000003732 -0.000001455 -0.000010838 -0.000003456 -0.000016835 0.000004534 -0.000007506 -0.000011940 -0.000011291 -0.000008731 -0.000012077 0.000001089 -0.000002456 0.000006064 -0.000008530 -0.000006169 0.000006842 0.000007080 0.000016864 -0.000001994 0.000005285 0.000003169 0.000010260 0.000000476 0.000008859 0.000001802 -0.000016089 -0.000004841 -0.000013091 -0.000002170 0.000005023 -0.000001539 0.000006266 102.0736 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257304 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18027.inp" -scrdir="/scratch/" chk=000257304-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 000257304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000044 0.059302 0.020511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.702342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.1776653472 106 244 106 32 32 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 0 102.0736 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356959 0.000000 2.342166 2.444861 0.000000 1.473014 2.811840 3.723698 0.000000 1.404178 1.314519 1.412936 2.495858 0.000000 2.473665 4.317081 4.792137 1.538256 3.793026 0.000000 3.713544 1.475991 2.923032 4.275886 2.419789 5.771555 0.000000 4.420551 2.507645 3.590910 4.941238 3.245434 6.317877 1.548597 0.000000 2.090653 2.637486 4.001616 1.103328 2.689372 2.192680 3.969317 4.368961 0.000000 2.138814 2.887097 4.143037 1.110845 2.861713 2.192227 4.313876 5.233454 1.767063 0.000000 1.023058 3.197445 2.503069 2.132760 2.070371 2.639771 4.470603 5.254592 2.980901 2.659275 0.000000 4.084281 2.188645 2.669930 4.916238 2.691210 6.370580 1.118889 2.183075 4.798536 4.939210 4.643138 0.000000 4.434828 2.089209 3.910125 4.738314 3.261454 6.272742 1.105951 2.173133 4.388360 4.548428 5.210792 1.771188 0.000000 2.764558 4.831796 4.959497 2.201384 4.139910 1.107851 6.295289 7.003951 3.119650 2.570078 2.519858 6.748001 6.806577 0.000000 2.742224 4.683892 4.861026 2.191226 4.031860 1.104798 6.060603 6.374377 2.547099 3.113338 2.887467 6.649411 6.692888 1.792213 0.000000 3.430469 4.939548 5.767126 2.182085 4.646451 1.104508 6.376814 6.894547 2.539681 2.515836 3.691805 7.084342 6.739178 1.783200 1.791543 0.000000 5.476596 3.464419 4.397400 6.020317 4.231973 7.417249 2.203647 1.106773 5.445580 6.245250 6.271139 2.518106 2.505607 8.089563 7.480033 7.978447 0.000000 4.544395 2.729690 4.259671 4.751762 3.606648 6.069969 2.185282 1.104294 3.976265 5.062368 5.486405 3.100315 2.526327 6.885501 6.113587 6.499912 1.793535 0.000000 4.210349 2.819943 3.160973 4.939574 3.108475 6.178716 2.203427 1.105679 4.432483 5.432092 4.957839 2.554555 3.101810 6.837106 6.068036 6.866245 1.795676 1.785801 0.000000 2.540062 3.303868 1.017380 3.996426 2.113785 4.783594 3.861178 4.307210 4.346638 4.589223 2.435999 3.623923 4.884785 4.872223 4.669815 5.834057 5.120046 4.922379 3.670029 0.000000 3.275962 2.707832 1.015760 4.572511 2.101868 5.744422 2.643997 3.290080 4.740428 4.885665 3.487120 2.054448 3.617083 5.935979 5.833652 6.680777 3.886862 4.163190 2.910255 1.740619 0.000000 C5H13N3 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 0 102.0736 AuxInfo=1/0/N:6,8,4,7,5,3,1,2/CRV:5.3,8.2/rA:21NN2NCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s4;s2;s7;s4;s4;s1;s7;s7;s6;s6;s6;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 3.6838372 0.9835048 0.8529710 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= 2775 NPrTT= 13737 LenC2= 2685 LenP2D= 9493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.20D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -361.855868028391 -361.874616534677 -0.018748506286 -362.029977609425 -0.155361074748 -362.011290897164 0.018686712261 -362.086011908882 -0.074721011718 -362.090619358626 -0.004607449744 -362.090709288290 -0.000089929664 -362.090715731165 -0.000006442875 -362.090716768646 -0.000001037481 -362.090753342183 -0.000036573537 -362.090753457302 -0.000000115120 -362.090753446463 0.000000010840 -362.090753466716 -0.000000020253 -362.090753468711 -0.000000001996 -362.090753468774 -0.000000000063 -362.090753468777 -0.000000000003 -362.090753469 16 3.602460900958e+02 -1.613222097780e+03 5.057075888680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17091837. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17089656. 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= 5671 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= 3.59D-15 1.52D-09 XBig12= 1.01D+02 5.57D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 1.81D+01 8.35D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 3.85D-02 2.48D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 6.97D-06 3.11D-04. 27 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 3.81D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 9.31D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.156 4.493 77.294 2.628 3.993 58.444 140.883 15.318 137.364 9.581 14.707 91.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.800S 2018-02-16T10:25:59.000+01:00 -13.99968 -13.99507 -13.94289 -9.97905 -9.91287 -9.90674 -9.88373 -9.87216 -0.87936 -0.79727 -0.77333 -0.67338 -0.65139 -0.56585 -0.55172 -0.50122 -0.48065 -0.45845 -0.40881 -0.40108 -0.38518 -0.37517 -0.34407 -0.32791 -0.32434 -0.31460 -0.30588 -0.29120 -0.29004 -0.19787 -0.17527 -0.16455 0.02455 0.05351 0.08030 0.10697 0.11587 0.12249 0.12472 0.14300 0.14831 0.16381 0.16984 0.17823 0.18268 0.18947 0.20040 0.20816 0.21513 0.21829 0.22761 0.26205 0.27058 0.27918 0.28234 0.28912 0.30450 0.32185 0.32825 0.33688 0.36573 0.38797 0.39997 0.41355 0.44297 0.46005 0.46779 0.50114 0.53207 0.55133 0.61048 0.65522 0.66233 0.69204 0.71332 0.76175 0.79998 0.85511 0.89473 0.90670 0.93380 0.94114 0.98491 0.99273 1.03430 1.07321 1.07723 1.09052 1.10586 1.11200 1.12080 1.12549 1.16416 1.24558 1.30964 1.39139 1.46789 1.49710 22.40512 22.53699 22.55055 22.63606 22.64240 31.45552 31.53503 31.57799 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 N N N C C C C C H H H H H H H H H H H H H -0.381536 -0.105187 -0.674105 -0.310169 0.252414 -0.701212 -0.424579 -0.665420 0.236731 0.216530 0.273448 0.149461 0.226340 0.200677 0.224804 0.220524 0.203541 0.230359 0.211916 0.302053 0.313409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N C C C C C -0.108088 -0.105187 -0.058643 0.143093 0.252414 -0.055207 -0.048778 -0.019604 0.00000 1.58783359e-01 1.03341008e+00 3.81050915e-01 1.01155565e+02 4.49303217e+00 7.72935809e+01 2.62783465e+00 3.99259838e+00 5.84442845e+01 -23.7908 -2.7070 -0.0008 -0.0003 0.0006 8.4781 26.2366 46.3152 111.6809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4509 45.9289 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