Gaussian 09 GINC-KIMIK2024 CBGUSER 000265455 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2161999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27517.inp" -scrdir="/scratch/" chk=000265455.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 000265455 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 7 9 9 17 6 13 25 10 26 27 13 17 29 30 8 18 19 11 12 10 13 14 20 15 21 16 22 16 23 24 28 1.8246 1.7522 1.3512 1.3635 1.4321 1.4433 1.0435 1.4012 1.0134 1.0164 1.3681 1.3613 1.0265 1.0254 1.4913 1.1101 1.108 1.4045 1.4046 1.4236 1.4322 1.3971 1.0888 1.397 1.0894 1.3985 1.0888 1.3987 1.0889 1.0881 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 9 6 6 13 10 10 26 13 3 3 29 1 1 1 8 8 18 7 7 11 1 1 2 4 4 9 8 8 14 8 8 15 3 3 5 11 11 16 12 12 16 14 14 15 2 2 5 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 17 13 25 25 26 27 27 17 29 30 30 8 18 19 18 19 19 11 12 12 2 10 10 9 13 13 14 20 20 15 21 21 5 10 10 16 22 22 16 23 23 15 24 24 5 28 28 104.2905 117.2104 113.3651 113.6847 109.8359 116.1682 115.5068 112.3238 118.2525 107.1334 112.955 107.6054 104.1655 110.0693 110.5034 113.1842 113.387 105.6094 120.2256 120.1651 119.6093 117.7312 118.4825 123.7862 120.6939 124.3789 114.6434 120.0456 120.0768 119.8774 120.0442 120.0467 119.9085 113.6045 124.1957 121.7218 120.2241 119.8135 119.9624 120.2258 119.8054 119.9687 119.8506 120.0794 120.0699 124.2867 117.9806 117.7326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 7 7 17 17 9 9 13 13 25 25 6 6 25 25 26 26 27 27 17 17 13 13 1 1 18 18 19 19 7 7 12 12 7 7 11 11 1 1 2 2 4 4 9 9 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 9 9 9 9 17 17 6 6 6 6 13 13 13 13 10 10 10 10 13 13 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 18 19 2 10 1 10 5 28 29 30 29 30 5 10 5 10 9 13 9 13 3 10 2 28 11 12 11 12 11 12 14 20 14 20 15 21 15 21 4 13 4 13 3 5 3 5 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 -178.501 59.8647 -56.3968 -11.0673 168.8304 -179.3891 0.719 -0.9257 178.9414 -152.4343 89.2522 81.1855 -37.128 -133.9188 53.918 -5.5276 -177.6907 -39.1969 147.2569 -173.8946 12.5592 -168.9047 3.4762 -1.1528 178.9798 93.5197 -86.5653 -146.9354 32.9796 -26.6616 153.2534 179.7088 -0.4664 -0.2066 179.6181 -179.7475 0.5239 0.168 -179.5606 7.3696 -178.4885 -172.7393 1.4027 -18.0887 170.3579 168.0158 -3.5377 0.0937 -179.9555 -179.7314 0.2194 -0.0162 -179.9596 179.7128 -0.2306 0.0589 -179.99 -179.8918 0.0592 -0.0978 179.9512 179.8456 -0.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7485 LenP2D= 23974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.06D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00386 0.00592 0.00889 0.00987 0.01180 0.01302 0.01529 0.01598 0.01739 0.01991 0.02035 0.02063 0.02085 0.02093 0.02105 0.02109 0.02115 0.02121 0.02149 0.02253 0.02388 0.04180 0.05064 0.05576 0.06295 0.07253 0.11652 0.13395 0.15182 0.15572 0.15842 0.15903 0.15982 0.16002 0.16010 0.16031 0.16268 0.16455 0.17196 0.19285 0.21744 0.21982 0.22116 0.22860 0.23161 0.23635 0.24491 0.24938 0.25089 0.25237 0.26195 0.28279 0.32330 0.32752 0.33821 0.34334 0.34856 0.34933 0.34962 0.34972 0.35041 0.35078 0.37881 0.38648 0.41022 0.41303 0.41556 0.41604 0.42651 0.43525 0.44054 0.44543 0.45172 0.45732 0.45801 0.46089 0.47208 0.48879 0.50312 0.51124 0.53244 0.55901 0.79673 RFO step: Lambda=-2.26151503D-07. 1 2 3 0.00196577 0.00000148 0.00000000 0.00000588 0.00000583 0.00000583 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.62533 3.47875 2.56927 2.56844 2.67305 2.65175 1.94008 2.62115 1.92410 1.93968 2.58147 2.56957 1.94009 1.94538 2.85019 2.08328 2.08123 2.68234 2.68406 2.69531 2.72042 2.66962 2.07364 2.66823 2.07099 2.67310 2.07131 2.67399 2.07128 2.07111 2.06520 1.75316 2.04260 2.16362 2.10509 1.98531 2.08994 2.02890 2.13429 2.05052 1.96152 1.98539 1.97110 1.97760 1.80758 1.80169 1.96448 1.96938 1.93037 2.11240 2.09666 2.07408 2.08447 2.04307 2.15530 2.15097 2.13589 1.99616 2.10639 2.08495 2.09185 2.10353 2.07493 2.10472 1.97641 2.17070 2.13585 2.09574 2.09295 2.09449 2.09862 2.09118 2.09337 2.08800 2.09674 2.09845 2.18582 2.05138 2.04599 1.58864 -0.54504 -2.55875 0.31571 -2.85299 3.09819 -0.01445 0.00349 -3.13902 -2.20588 1.80974 1.20917 -1.05841 -2.92961 0.23435 -0.04475 3.11921 0.15875 -3.00332 3.04542 -0.11665 -3.12029 -0.00055 0.00379 -3.13689 1.59997 -1.55116 -2.63945 0.49261 -0.43962 2.69243 3.13498 -0.00685 0.00281 -3.13902 -3.13598 0.00959 -0.00372 -3.14134 0.02619 -3.09642 3.13947 0.01686 -0.01450 -3.13177 3.10829 -0.00898 -0.00029 -3.13798 3.14155 0.00385 0.00212 3.13895 3.13967 -0.00669 -0.00137 -3.13992 3.13632 -0.00223 0.00046 3.13901 -3.13637 0.00219 0.00001 0.00003 0.00003 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00012 0.00000 -0.00004 0.00006 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00001 -0.00002 0.00002 0.00000 -0.00012 0.00007 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00009 0.00006 0.00003 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -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 0.00003 0.00000 0.00003 -0.00001 0.00006 0.00005 0.00005 -0.00010 0.00004 -0.00004 -0.00005 0.00004 0.00001 0.00002 0.00005 0.00001 0.00007 -0.00002 -0.00001 -0.00004 0.00008 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00033 0.00003 -0.00011 -0.00002 -0.00003 -0.00012 0.00017 0.00032 0.00004 0.00001 0.00012 -0.00007 0.00014 0.00008 0.00002 -0.00016 -0.00006 0.00002 -0.00012 0.00011 0.00000 -0.00024 0.00022 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00005 -0.00006 0.00009 -0.00007 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00006 0.00000 -0.00059 -0.00054 0.00058 0.00053 -0.00040 0.00013 -0.00079 -0.00082 0.00020 0.00017 0.00123 0.00038 0.00031 -0.00054 -0.00161 -0.00148 -0.00045 -0.00032 -0.00018 0.00065 -0.00018 -0.00071 -0.00084 -0.00107 -0.00076 -0.00099 -0.00091 -0.00115 -0.00030 -0.00040 -0.00007 -0.00017 0.00030 0.00017 0.00007 -0.00006 -0.00003 -0.00015 0.00002 -0.00010 0.00029 -0.00063 0.00041 -0.00051 0.00003 -0.00005 0.00013 0.00005 -0.00004 0.00004 0.00010 0.00017 0.00000 -0.00007 0.00009 0.00002 0.00000 0.00007 -0.00008 -0.00001 -0.00009 0.00025 0.00008 -0.00007 -0.00011 -0.00006 0.00000 0.00002 0.00014 0.00002 -0.00011 0.00008 0.00000 -0.00003 -0.00008 -0.00001 0.00008 0.00008 -0.00006 -0.00006 0.00014 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00013 0.00016 0.00008 -0.00039 0.00029 0.00034 -0.00002 0.00002 -0.00007 0.00010 -0.00001 -0.00010 0.00029 0.00016 -0.00007 -0.00027 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00005 -0.00001 -0.00001 -0.00007 0.00008 0.00005 0.00001 -0.00006 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00011 -0.00001 0.00021 -0.00136 -0.00129 0.00010 0.00003 0.00019 -0.00023 0.00131 0.00122 -0.00042 -0.00051 -0.00131 -0.00130 0.00033 0.00034 -0.00024 -0.00031 0.00081 0.00073 -0.00007 -0.00008 -0.00017 0.00026 0.00024 0.00067 0.00022 0.00065 -0.00008 0.00035 0.00037 0.00045 -0.00005 0.00003 -0.00033 -0.00014 0.00009 0.00028 -0.00038 -0.00031 -0.00031 -0.00024 0.00032 0.00033 0.00025 0.00026 0.00000 0.00013 -0.00008 0.00005 -0.00007 -0.00001 -0.00027 -0.00020 0.00001 0.00014 -0.00012 0.00001 0.00002 -0.00010 -0.00004 -0.00017 -0.00006 0.00025 0.00011 -0.00009 -0.00004 -0.00001 0.00005 -0.00008 0.00019 -0.00003 -0.00015 0.00012 0.00001 -0.00001 -0.00003 0.00000 0.00015 0.00005 -0.00007 -0.00011 0.00022 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00028 0.00004 0.00001 0.00012 0.00003 -0.00054 0.00042 0.00063 0.00002 0.00003 0.00005 0.00003 0.00013 -0.00003 0.00031 0.00000 -0.00014 -0.00025 -0.00012 0.00014 -0.00001 -0.00024 0.00024 0.00000 -0.00006 0.00009 -0.00004 -0.00002 -0.00011 0.00013 0.00005 0.00006 -0.00012 0.00013 -0.00013 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00010 0.00005 0.00021 -0.00195 -0.00184 0.00069 0.00056 -0.00021 -0.00010 0.00052 0.00040 -0.00023 -0.00035 -0.00008 -0.00091 0.00064 -0.00020 -0.00185 -0.00180 0.00036 0.00041 -0.00025 0.00057 -0.00035 -0.00045 -0.00060 -0.00040 -0.00054 -0.00034 -0.00099 -0.00079 0.00007 0.00005 -0.00012 -0.00014 -0.00003 0.00003 0.00016 0.00022 -0.00041 -0.00046 -0.00029 -0.00034 0.00061 -0.00030 0.00066 -0.00025 0.00003 0.00008 0.00006 0.00010 -0.00011 0.00003 -0.00017 -0.00003 0.00002 0.00007 -0.00003 0.00002 0.00002 -0.00003 -0.00012 -0.00017 3.62527 3.47900 2.56939 2.56836 2.67301 2.65174 1.94013 2.62106 1.92429 1.93966 2.58132 2.56969 1.94010 1.94537 2.85016 2.08328 2.08138 2.68239 2.68399 2.69520 2.72063 2.66960 2.07366 2.66825 2.07101 2.67313 2.07132 2.67400 2.07128 2.07112 2.06521 1.75288 2.04265 2.16363 2.10522 1.98534 2.08939 2.02932 2.13492 2.05054 1.96155 1.98544 1.97113 1.97773 1.80755 1.80200 1.96449 1.96925 1.93012 2.11228 2.09680 2.07407 2.08423 2.04331 2.15530 2.15091 2.13598 1.99613 2.10637 2.08485 2.09197 2.10359 2.07499 2.10460 1.97654 2.17057 2.13586 2.09577 2.09291 2.09450 2.09859 2.09119 2.09340 2.08799 2.09674 2.09845 2.18578 2.05144 2.04596 1.58875 -0.54500 -2.55854 0.31376 -2.85483 3.09888 -0.01390 0.00328 -3.13912 -2.20536 1.81013 1.20894 -1.05875 -2.92968 0.23343 -0.04411 3.11901 0.15690 -3.00511 3.04577 -0.11624 -3.12054 0.00002 0.00345 -3.13734 1.59937 -1.55156 -2.63999 0.49226 -0.44061 2.69164 3.13506 -0.00680 0.00269 -3.13917 -3.13601 0.00962 -0.00356 -3.14112 0.02578 -3.09688 3.13919 0.01653 -0.01389 -3.13207 3.10895 -0.00923 -0.00025 -3.13790 -3.14158 0.00396 0.00200 3.13898 3.13949 -0.00672 -0.00135 -3.13985 3.13629 -0.00221 0.00048 3.13898 -3.13649 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000029 0.005843 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.349451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 14 14 15 15 16 17 7 9 9 17 6 13 25 10 26 27 13 17 29 30 8 18 19 11 12 10 13 14 20 15 21 16 22 16 23 24 28 1.9184 1.8409 1.3596 1.3592 1.4145 1.4032 1.0266 1.3871 1.0182 1.0264 1.3661 1.3598 1.0267 1.0294 1.5083 1.1024 1.1013 1.4194 1.4203 1.4263 1.4396 1.4127 1.0973 1.412 1.0959 1.4145 1.0961 1.415 1.0961 1.096 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 9 6 6 13 10 10 26 13 3 3 29 1 1 1 8 8 18 7 7 11 1 1 2 4 4 9 8 8 14 8 8 15 3 3 5 11 11 16 12 12 16 14 14 15 2 2 5 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 17 13 25 25 26 27 27 17 29 30 30 8 18 19 18 19 19 11 12 12 2 10 10 9 13 13 14 20 20 15 21 21 5 10 10 16 22 22 16 23 23 15 24 24 5 28 28 100.4488 117.0326 123.9663 120.6129 113.7497 119.7446 116.2474 122.2857 117.486 112.3867 113.7547 112.9354 113.3082 103.5664 103.2291 112.5565 112.8374 110.6022 121.0317 120.1298 118.8362 119.4314 117.0592 123.4898 123.2414 122.3775 114.3718 120.687 119.4591 119.8539 120.5235 118.8846 120.5915 113.2399 124.372 122.3752 120.0773 119.917 120.0054 120.2424 119.8156 119.9414 119.6333 120.1341 120.2324 125.2381 117.5353 117.2266 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 7 7 17 17 9 9 13 13 25 25 6 6 25 25 26 26 27 27 17 17 13 13 1 1 18 18 19 19 7 7 12 12 7 7 11 11 1 1 2 2 4 4 9 9 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 9 9 9 9 17 17 6 6 6 6 13 13 13 13 10 10 10 10 13 13 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 18 19 2 10 1 10 5 28 29 30 29 30 5 10 5 10 9 13 9 13 3 10 2 28 11 12 11 12 11 12 14 20 14 20 15 21 15 21 4 13 4 13 3 5 3 5 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 91.0226 -31.2287 -146.6056 18.0888 -163.4643 177.5134 -0.8281 0.1997 -179.8524 -126.3875 103.6902 69.2801 -60.6422 -167.8541 13.4272 -2.5638 178.7175 9.0959 -172.0774 174.4895 -6.6838 -178.7795 -0.0317 0.2173 -179.7308 91.6716 -88.875 -151.2292 28.2242 -25.1885 154.2649 179.6213 -0.3925 0.161 -179.8529 -179.6785 0.5493 -0.2131 -179.9853 1.5005 -177.4117 179.8785 0.9663 -0.831 -179.437 178.0917 -0.5143 -0.0165 -179.7931 -180.0026 0.2208 0.1213 179.8485 179.8896 -0.3832 -0.0783 -179.9044 179.6981 -0.128 0.0262 179.8522 -179.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664434 0.000000 5.264543 4.202933 0.000000 2.998431 3.708297 3.057229 0.000000 4.501274 2.408989 2.352858 3.742334 0.000000 5.672090 5.086134 1.432124 2.975917 3.483536 0.000000 1.824639 2.902125 6.556833 4.740922 5.241133 7.190749 0.000000 2.623973 4.370600 7.785700 5.579126 6.666899 8.288369 1.491331 0.000000 1.752164 1.351214 3.764317 2.454941 2.749307 4.406917 2.824483 4.093660 0.000000 2.734228 2.447856 2.541227 1.401224 2.446099 3.037792 4.163714 5.302375 1.423643 0.000000 3.444055 5.260497 8.401259 6.166992 7.452918 8.951411 2.511043 1.404456 4.909594 5.998540 0.000000 3.366945 5.167524 8.568445 6.203569 7.449303 8.912528 2.510428 1.404625 4.877382 6.043397 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3.377901 4.306786 1.026654 7.925218 8.471985 5.128175 3.724046 9.423279 8.343100 3.204998 10.168896 9.174683 10.056744 5.491681 7.843679 8.658610 9.742876 7.792505 10.993703 9.310830 10.806792 2.551358 4.267824 2.510771 6.388322 0.000000 6.212810 5.705225 2.057616 3.383040 4.147779 1.029449 7.665910 7.912779 4.991989 3.632049 8.814149 7.581559 3.096793 9.353995 8.200577 9.072128 5.304891 7.644106 8.526817 9.277517 7.077843 10.173249 8.216739 9.707078 2.526679 4.220898 2.550207 6.184665 1.713916 0.000000 0.8209435 0.2100420 0.2033462 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7733 LenP2D= 24841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1097.49354236934 -1097.53424279825 -0.040700428916 -1097.70954495921 -0.175302160961 -1097.73104341852 -0.021498459304 -1097.74243170628 -0.011388287765 -1097.74351593413 -0.001084227843 -1097.74362886434 -0.000112930215 -1097.74363593550 -0.000007071156 -1097.74376716024 -0.000131224741 -1097.74376687026 0.000000289975 -1097.74376749643 -0.000000626163 -1097.74376764190 -0.000000145471 -1097.74376767240 -0.000000030501 -1097.74376767445 -0.000000002050 -1097.74376767447 -0.000000000025 -1097.74376767452 -0.000000000045 -1097.74376767453 -0.000000000010 -1097.74376767 17 1.093870335013e+03 -5.023769425852e+03 1.608197472601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68896757e-01 1.00435426e+00 2.54080984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007189040 0.030031147 0.021550462 0.005500220 -0.013117140 -0.009326208 -0.012872112 -0.020635444 0.004884013 0.005902875 0.004431573 -0.014987680 0.000473946 -0.002990025 -0.005116200 0.011856593 0.019288889 -0.001588487 -0.001370369 -0.024631820 -0.014895073 -0.003140946 -0.006611456 -0.005460547 0.017053616 -0.009119972 -0.005384601 0.008678508 -0.000203347 0.011087029 0.002210641 0.001544467 -0.003806586 0.002464211 -0.003265521 0.003269418 0.007910825 0.001432001 -0.011892713 -0.005146606 0.007304185 -0.006565506 -0.004578383 -0.003107412 0.009616784 -0.009150136 0.003509131 0.002446038 0.000618927 0.003040214 0.001801622 0.000483155 0.006070717 0.001456660 0.000309402 0.003557351 0.003662386 0.002954693 0.000713875 -0.004180147 0.002931231 -0.003122210 0.002013106 -0.002472617 0.003004554 -0.002926479 -0.002233428 -0.001427096 0.003936275 -0.004860483 0.001751891 0.001216852 -0.009160341 0.001977718 -0.002860191 -0.013616536 0.001058644 0.002451554 0.010831455 -0.002778699 0.006039846 -0.000556812 0.003699858 0.002473933 -0.001624345 0.006825355 0.002471575 -0.002208144 -0.008231432 0.008612866 0.030031147 0.008262894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.76677659673 -1097.76688003208 -0.000103435350 -1097.76687986760 0.000000164487 -1097.76688065119 -0.000000783594 -1097.76697591824 -0.000095267046 -1097.76697623883 -0.000000320594 -1097.76697603585 0.000000202976 -1097.76697637794 -0.000000342087 -1097.76697638797 -0.000000010027 -1097.76697638838 -0.000000000408 -1097.76697638851 -0.000000000129 -1097.76697638849 0.000000000015 -1097.76697639 12 1.093288372496e+03 -5.056820122453e+03 1.625262945203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.08520 0.29292 1.15911 0.83127 0.81769 0.71634 1.04461 0.89236 1.15712 0.27527 0.08863 0.39245 1.15905 0.83134 0.81421 0.76401 1.05824 0.93949 1.15345 0.29972 0.18381 0.47469 1.15969 0.83042 0.88120 0.72759 1.01634 0.99791 0.93425 0.19133 0.08522 0.26584 1.15930 0.83124 0.83145 0.78228 1.10363 0.94998 1.00708 0.38862 0.27743 0.26413 1.17433 0.81410 0.71507 0.89815 0.82604 0.90656 0.91245 0.14700 0.25672 0.21632 1.17442 0.81404 0.75904 0.35656 0.85483 0.85046 0.87134 -0.06269 -0.04590 -0.11997 1.17432 0.81412 0.73959 0.63300 0.86325 0.86968 0.84149 0.12105 0.05179 0.21813 1.17430 0.81410 0.75948 0.29307 0.90013 0.84440 0.85143 -0.06207 0.00853 0.09602 1.17441 0.81407 0.75341 0.54730 0.86692 0.84914 0.89128 0.10464 0.19529 0.19635 1.17441 0.81404 0.75492 0.55757 0.88418 0.85202 0.87099 0.17260 0.20596 0.07735 1.17435 0.81416 0.77169 0.23271 0.83916 0.89479 0.82685 0.05947 0.04523 0.16497 1.17442 0.81417 0.75607 0.51692 0.87835 0.85062 0.87426 0.16844 0.15984 0.02859 1.17442 0.81414 0.75606 0.51845 0.86234 0.85075 0.88988 0.04382 0.16498 0.14964 1.17443 0.81418 0.75578 0.52946 0.87231 0.83980 0.88842 0.13308 0.09633 0.13700 1.17439 0.81431 0.77498 0.46782 0.82414 0.95208 0.80445 0.21000 0.15831 0.21732 0.49909 0.18207 0.51032 0.22288 0.51621 0.25333 0.51291 0.22418 0.51634 0.26014 0.51619 0.25951 0.51616 0.25746 0.48900 0.19597 0.49058 0.19414 0.47232 0.16147 0.51653 0.24571 0.49699 0.18953 0.49639 0.19875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.150813 -0.029171 -0.374847 -0.678007 -0.089795 -0.595145 -0.866734 0.547863 -0.326424 0.320602 -0.392808 -0.364038 0.176628 -0.221680 -0.224498 -0.240794 -0.397802 0.318845 0.266799 0.230459 0.262912 0.223512 0.224297 0.226379 0.315035 0.315283 0.366210 0.237761 0.313485 0.304860 0.00000 1.17257931e+00 1.08321668e+00 1.30382472e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9804 2.7533 3.3140 5.2389 -78.3814 -104.3171 -102.1494 8.1537 13.3819 0.7839 16.5679 -9.3678 -7.2001 8.1537 13.3819 0.7839 137.0997 -23.8254 114.5879 6.3125 63.4982 110.6796 3.9380 -9.5981 35.9260 25.4327 -4617.8157 -901.9828 -920.2872 139.1291 129.5356 88.3681 73.2908 -36.3416 68.2716 -1053.0642 -931.3398 -320.2901 50.6616 -13.2246 35.5050 0 -1097.7669764 8.929E-9 4.174E-5 12.3178466,-6.964751,-5.3530957,6.0621058,9.9491128,0.5828233 C01 [X(C11H13N5S1)] 1.1725793 1.0832167 1.3038247 @ -0.000036524 0.000075901 -0.000007201 -0.000010271 -0.000034969 -0.000032288 -0.000038888 0.000006122 0.000031568 0.000135879 -0.000004174 0.000145659 0.000027356 0.000072829 0.000028047 -0.000008528 0.000021002 0.000008581 0.000011797 0.000008082 0.000061178 0.000026898 -0.000030773 -0.000004369 0.000089812 0.000025055 0.000052800 -0.000089248 0.000041311 -0.000036182 -0.000027211 0.000014991 0.000017081 -0.000014514 0.000036140 -0.000019654 0.000089304 -0.000127426 -0.000059127 0.000010564 -0.000005822 -0.000009678 0.000003785 -0.000025282 0.000005793 0.000009447 -0.000014577 0.000010187 -0.000096779 0.000001044 -0.000022652 -0.000000599 -0.000004363 -0.000024649 -0.000014182 -0.000012370 -0.000033716 0.000006037 0.000001250 0.000000263 0.000006951 -0.000017606 0.000005456 -0.000002196 -0.000004184 0.000005610 0.000002476 -0.000013202 -0.000003830 -0.000000599 -0.000015856 0.000004033 0.000012565 -0.000025524 -0.000011026 -0.000127439 0.000011758 -0.000075821 0.000018316 0.000007827 -0.000017811 0.000009615 0.000002873 -0.000017682 0.000003738 0.000010732 -0.000003574 0.000002439 -0.000000790 0.000003003 234.2161999999999 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000265455 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2161999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29020.inp" -scrdir="/scratch/" chk=000265455-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 000265455 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000060 0.088443 0.031509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.5018218173 204 472 204 65 65 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774354 0.000000 5.307186 4.173641 0.000000 3.062025 3.726575 2.974640 0.000000 4.603599 2.414317 2.312567 3.727791 0.000000 5.674913 5.170158 1.414519 2.803108 3.646638 0.000000 1.918443 2.979273 6.609607 4.819781 5.314617 7.205333 0.000000 2.871418 3.716590 7.113625 5.384657 5.859643 7.637929 1.508255 0.000000 1.840874 1.359601 3.740552 2.475310 2.763476 4.426122 2.889672 3.660984 0.000000 2.794995 2.454158 2.514443 1.387051 2.458564 3.018966 4.221296 4.843647 1.426296 0.000000 3.701760 5.086881 8.237176 6.207026 7.180949 8.597937 2.548903 1.419431 4.849703 5.915167 0.000000 3.662028 3.556146 6.796663 5.591272 5.393887 7.426919 2.538277 1.420343 3.786618 4.854827 2.444770 0.000000 4.107182 2.776311 1.403244 2.476860 1.366057 2.487554 5.262862 5.820230 2.408590 1.439583 7.009075 5.544473 0.000000 4.917196 6.053312 8.972299 7.081324 7.962634 9.281263 3.847161 2.461147 5.867323 6.816179 1.412701 2.825598 7.815225 0.000000 4.885406 4.836208 7.668697 6.546097 6.395300 8.205998 3.838318 2.459299 5.021981 5.917100 2.822206 1.411966 6.531432 2.445931 0.000000 5.413536 5.953222 8.718919 7.235264 7.622963 9.104114 4.354245 2.846032 5.942923 6.820041 2.449420 2.451222 7.608121 1.414544 1.415016 0.000000 4.027426 1.359162 3.566017 4.151502 1.359759 4.801384 4.313583 4.906619 2.318530 2.764487 6.294986 4.461074 2.330162 7.132425 5.578394 6.830639 0.000000 2.426515 2.332736 6.345233 5.016031 4.746050 7.136200 1.102423 2.183073 2.722584 4.147138 3.431852 2.707932 4.949569 4.610110 4.097913 4.878996 3.588422 0.000000 2.420828 3.882792 7.466257 5.478963 6.232846 8.009167 1.101340 2.185678 3.733550 5.024446 2.718552 3.435274 6.138956 4.112249 4.616247 4.890618 5.224339 1.811836 0.000000 3.750118 5.581989 8.700062 6.415986 7.748151 8.989449 2.757298 2.179666 5.212862 6.268880 1.097324 3.439480 7.480836 2.177886 3.919529 3.442604 6.874060 3.759936 2.507121 0.000000 3.668730 2.755631 6.094015 5.306926 4.477708 6.883569 2.728715 2.173067 3.284662 4.350785 3.434081 1.095920 4.819230 3.921482 2.183959 3.447600 3.486244 2.486378 3.748064 4.339432 0.000000 5.714012 7.088392 9.906684 7.860791 9.001382 10.124401 4.724843 3.451746 6.820481 7.723640 2.177542 3.921674 8.784374 1.096087 3.440431 2.180151 8.196655 5.561497 4.812928 2.505609 5.017548 0.000000 5.666128 5.166973 7.719822 6.988412 6.406021 8.312194 4.712807 3.449908 5.492455 6.270274 3.918270 2.175778 6.666265 3.439910 1.096073 2.179876 5.664450 4.796973 5.567009 5.015593 2.514694 4.347376 0.000000 6.460835 6.934970 9.494359 8.104106 8.461330 9.832447 5.450223 3.942016 6.934323 7.727948 3.442969 3.444759 8.453462 2.181449 2.182926 1.095985 7.725256 5.954464 5.967232 4.348023 4.354997 2.512891 2.513921 0.000000 6.136942 4.619847 1.026645 3.988550 2.377271 2.129294 7.283209 7.759016 4.450739 3.382529 8.946708 7.307718 2.045361 9.638513 8.137632 9.275061 3.735508 6.901750 8.174143 9.473316 6.507048 10.609276 8.071365 10.015367 0.000000 2.611743 4.049285 3.987067 1.018190 4.541502 3.735304 4.451641 4.982837 2.696761 2.088536 5.622200 5.398970 3.388338 6.522044 6.328568 6.841025 4.742149 4.858440 4.992364 5.713476 5.308062 7.214540 6.902147 7.719686 4.997287 0.000000 4.085940 4.510193 2.604056 1.026437 3.991052 1.997462 5.824200 6.313577 3.366909 2.058338 7.112103 6.412470 2.631399 7.897570 7.271677 7.972396 4.695206 5.991144 6.502856 7.349193 6.091208 8.657219 7.621162 8.776199 3.619127 1.790741 0.000000 4.875128 2.101196 4.410672 5.244360 2.098340 5.724578 4.810342 5.341012 3.303766 3.857340 6.757698 4.759270 3.312024 7.537249 5.810969 7.134458 1.092860 3.923177 5.686097 7.389881 3.698234 8.622941 5.780031 7.989989 4.376660 5.819803 5.770395 0.000000 6.306125 5.883755 2.039866 3.377901 4.306786 1.026654 7.925218 8.471986 5.128175 3.724046 9.423279 8.343100 3.204998 10.168896 9.174684 10.056744 5.491681 7.843679 8.658610 9.742877 7.792506 10.993703 9.310830 10.806792 2.551358 4.267824 2.510771 6.388322 0.000000 6.212811 5.705225 2.057616 3.383040 4.147779 1.029449 7.665911 7.912779 4.991989 3.632049 8.814149 7.581560 3.096794 9.353995 8.200577 9.072128 5.304892 7.644105 8.526817 9.277517 7.077844 10.173249 8.216739 9.707078 2.526679 4.220898 2.550207 6.184665 1.713917 0.000000 C11H13N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2161999999999 AuxInfo=1/0/N:16,14,15,11,12,7,17,8,10,13,9,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2/rA:30SN2NNN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s2;s4s9;s8;s8;s3s5s10;s11;s12;s14s15;s2s5;s7;s7;s11;s12;s14;s15;s16;s3;s4;s4;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8209435 0.2100420 0.2033462 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= 8778 NPrTT= 44351 LenC2= 7733 LenP2D= 24841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.08D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1097.52159780984 -1097.54519511766 -0.023597307820 -1097.72854977577 -0.183354658109 -1097.74286328402 -0.014313508252 -1097.76289334316 -0.020030059132 -1097.76650587977 -0.003612536615 -1097.76685929891 -0.000353419136 -1097.76686741105 -0.000008112144 -1097.76687531568 -0.000007904625 -1097.76689850096 -0.000023185286 -1097.76689890212 -0.000000401159 -1097.76689884793 0.000000054188 -1097.76689902671 -0.000000178774 -1097.76689903860 -0.000000011892 -1097.76689903917 -0.000000000576 -1097.76689903928 -0.000000000108 -1097.76689903928 -0.000000000001 -1097.76689903932 -0.000000000039 -1097.76689904 18 1.093288814279e+03 -5.056820862344e+03 1.625263327208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 5.01D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 1.19D+02 1.56D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 4.71D-01 6.41D-02. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 2.40D-04 1.31D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 5.37D-08 3.41D-05. 12 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 7.64D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.09D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.375 -15.793 165.160 -5.055 -7.432 131.875 408.569 -49.529 373.290 -23.192 -33.945 258.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.500S Mon Mar 5 05:22:55 2018 -88.08096 -14.05108 -14.04980 -13.99622 -13.99076 -13.98986 -9.97908 -9.95607 -9.95566 -9.94376 -9.92120 -9.91124 -9.90160 -9.90108 -9.90040 -9.90002 -9.89571 -7.68213 -5.70534 -5.70027 -5.69174 -0.93129 -0.89250 -0.83157 -0.81405 -0.77291 -0.74320 -0.71728 -0.68427 -0.66756 -0.65718 -0.60449 -0.58090 -0.55702 -0.53986 -0.51766 -0.51619 -0.49082 -0.47797 -0.47297 -0.45204 -0.45098 -0.42101 -0.41315 -0.40283 -0.39084 -0.38408 -0.36722 -0.36515 -0.36061 -0.34379 -0.31407 -0.30728 -0.30189 -0.29547 -0.29143 -0.28171 -0.24621 -0.24074 -0.23233 -0.21988 -0.21425 -0.19581 -0.19539 -0.15976 -0.05010 -0.03650 -0.03166 -0.02838 0.01779 0.03012 0.03429 0.07076 0.09565 0.10024 0.10392 0.11303 0.11444 0.12769 0.13390 0.13500 0.14234 0.14375 0.15684 0.16278 0.16852 0.17553 0.19077 0.20286 0.21044 0.22165 0.22565 0.23658 0.24252 0.26029 0.26669 0.27123 0.28119 0.28903 0.29413 0.29886 0.30452 0.30637 0.32495 0.33057 0.33973 0.34522 0.35276 0.35697 0.36525 0.37063 0.37358 0.38761 0.39312 0.39981 0.40701 0.41215 0.41738 0.42289 0.43169 0.43665 0.44125 0.44917 0.45753 0.46573 0.48491 0.48770 0.50152 0.50670 0.52454 0.53344 0.53394 0.55566 0.56494 0.57469 0.58410 0.60951 0.61245 0.62484 0.64109 0.64389 0.64945 0.66999 0.67612 0.69074 0.70548 0.72366 0.72526 0.75681 0.76848 0.78123 0.82354 0.83771 0.86500 0.87362 0.88864 0.89919 0.90841 0.92062 0.93019 0.94130 0.98571 1.00401 1.03268 1.04308 1.05869 1.06294 1.08163 1.11353 1.12454 1.15566 1.16275 1.17602 1.21244 1.26338 1.30699 1.31816 1.33935 1.38099 1.42213 1.46701 1.49541 1.51743 5.15350 5.17231 5.29312 7.47720 22.30366 22.34621 22.49461 22.53455 22.55968 22.59343 22.61865 22.66663 22.67227 22.70841 22.78351 31.39134 31.46137 31.51001 31.54134 31.56425 191.73318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.150747 -0.029203 -0.374865 -0.678079 -0.089870 -0.595219 -0.866765 0.547823 -0.326270 0.320548 -0.392682 -0.364092 0.176804 -0.221757 -0.224416 -0.240746 -0.397766 0.318829 0.266808 0.230422 0.262930 0.223544 0.224270 0.226352 0.315036 0.315274 0.366218 0.237767 0.313492 0.304867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N N C C C C C C C C C C C 0.150747 -0.029203 -0.059828 0.003413 -0.089870 0.023140 -0.281128 0.547823 -0.326270 0.320548 -0.162261 -0.101162 0.176804 0.001787 -0.000147 -0.014394 -0.159999 0.00000 -1.24212034e+00 -2.72771534e-01 1.62204858e+00 2.40375200e+02 -1.57928158e+01 1.65159523e+02 -5.05461187e+00 -7.43198455e+00 1.31875359e+02 -12.2593 -9.9221 -4.6234 -0.0021 -0.0015 0.0016 9.7982 22.5562 41.4304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7028 22.1133 41.4021 42.4285 87.1741 114.1795 141.1987 185.5797 213.8954 268.1985 292.0416 303.6974 345.0384 357.7961 385.5716 402.9972 405.2830 420.8977 460.8983 473.2819 550.8845 554.3097 587.7471 589.9027 616.1860 621.3173 628.6686 636.8203 703.1744 755.5435 763.1990 774.0309 778.1464 798.8720 803.6746 855.2194 868.4560 883.7371 886.9817 928.8119 980.1017 989.2572 996.6649 1026.0490 1078.8144 1096.2195 1143.3936 1164.4559 1170.5766 1177.3722 1187.1295 1221.3159 1224.7701 1249.8989 1251.0344 1315.7217 1328.5036 1335.8742 1383.8306 1393.3995 1403.1274 1440.5165 1451.2251 1482.1798 1483.6317 1521.6203 1552.9834 1586.3617 1592.1241 1612.4577 1675.5395 3032.3264 3113.3433 3115.6391 3124.0972 3136.6432 3147.6751 3162.0264 3169.5774 3388.9962 3407.4880 3465.6785 3518.0794 3625.1582 6.0734 4.2915 3.7204 4.6898 5.2672 6.6568 4.9210 5.6708 11.9157 5.0937 3.4280 3.8231 2.1560 1.3538 6.2285 2.8242 2.4948 1.4062 5.1243 4.6531 5.4121 5.3576 4.8576 1.9266 6.2696 2.1700 4.4486 6.3723 1.7022 2.8759 1.5710 2.0950 1.6259 3.9131 4.0457 1.2531 4.3894 1.3814 1.7580 1.4487 1.3828 5.8627 1.3329 2.2035 1.5679 2.1422 4.7802 2.8133 1.1574 1.2006 1.1134 3.0261 2.2348 1.1654 1.1982 3.6088 1.2638 3.9204 8.0329 1.4508 5.0753 2.0028 1.1842 2.3080 2.2676 4.9198 2.2262 1.7939 6.0579 6.0557 1.1357 1.0593 1.1026 1.0900 1.0870 1.0921 1.0961 1.1016 1.0919 1.0453 1.0508 1.0762 1.1005 1.0968 0.0002 0.0012 0.0038 0.0050 0.0236 0.0511 0.0578 0.1151 0.3212 0.2159 0.1723 0.2078 0.1512 0.1021 0.5456 0.2702 0.2414 0.1468 0.6414 0.6141 0.9677 0.9699 0.9887 0.3950 1.4025 0.4936 1.0359 1.5226 0.4959 0.9672 0.5391 0.7395 0.5800 1.4714 1.5396 0.5400 1.9505 0.6357 0.8149 0.7364 0.7826 3.3804 0.7801 1.3668 1.0751 1.5167 3.6820 2.2476 0.9344 0.9806 0.9245 2.6594 1.9751 1.0727 1.1049 3.6808 1.3142 4.1220 9.0633 1.6596 5.8872 2.4487 1.4694 2.9874 2.9408 6.7113 3.1633 2.6598 9.0474 9.2766 1.8785 5.7390 6.2966 6.2343 6.2504 6.3306 6.3985 6.4893 6.4632 7.0738 7.1885 7.6159 8.0251 8.4925 1.9131 1.6288 14.4196 0.1637 0.2345 2.4332 3.2314 0.8627 1.8886 8.0111 21.8097 6.5409 2.6728 12.9284 0.8139 0.6873 43.6543 108.6207 3.3141 2.2463 16.8882 1.1434 21.7993 66.3352 0.1725 55.7525 91.1047 24.8765 59.9016 29.2847 108.8057 30.4687 203.9376 24.2520 5.6171 0.2919 3.1922 14.9248 1.3596 3.5624 0.3163 0.1252 0.4980 6.7441 11.2240 160.2388 2.9893 2.5158 0.1741 0.4145 2.3827 7.7991 23.2713 4.0126 3.0863 5.0968 0.7170 9.2712 0.4421 10.2931 106.8604 14.7073 21.8913 24.3613 53.0223 310.0221 154.3063 201.8990 1.2067 3.6124 50.7918 28.7330 1.3484 9.1853 1.3486 21.1858 29.0829 27.3897 16.7232 17.8022 174.6756 33.3350 4.9540 63.5234 16 7 7 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