Gaussian 09 GINC-KIMIK2034 CBGUSER 000187924 EM64L-G09RevD.01 26-Oct-2017 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 154.16799999999995 0 1 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31679.inp" -scrdir="/scratch/" chk=000187924.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 000187924 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 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 8 11 10 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 10 24 25 26 27 28 1.824 1.8067 1.1557 1.5344 1.5347 1.1078 1.1078 1.5369 1.1072 1.1072 1.5333 1.1076 1.1076 1.5237 1.1101 1.1101 1.538 1.1087 1.1087 1.1045 1.1045 1.4531 1.1155 1.1155 1.0945 1.0987 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 8 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 1 1 1 6 6 22 7 7 7 10 10 24 1 1 1 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 102.3074 111.3422 109.8599 109.8604 109.9531 109.9528 105.7204 111.1775 109.923 109.9226 109.8802 109.88 105.9238 111.1474 109.7857 109.7858 110.0553 110.0558 105.8763 110.9094 109.6299 109.631 110.4197 110.4179 105.7008 111.0885 110.1334 110.1341 109.8209 109.8202 105.7055 106.2361 110.084 110.085 111.5743 111.5731 107.3144 111.2362 110.263 110.2625 109.6422 109.6424 105.6425 111.9773 107.6003 111.976 108.053 109.0217 108.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 10 10 9 9 20 20 -1 -2 180.0612 estimate D2E/DX2|estimate D2E/DX2 179.9661 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 11 11 11 8 8 8 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 22 23 26 27 28 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 10 24 25 10 24 25 10 24 25 179.9848 -59.0675 59.0381 -61.399 -179.9939 61.4112 -179.9947 -58.1027 58.1139 57.9541 179.8461 -63.9373 -57.9436 63.9484 -179.835 -179.9989 58.0017 -57.9987 -58.0016 179.9989 63.9986 58.0035 -63.996 -179.9963 179.9944 -57.8105 57.8009 58.0776 -179.7273 -64.1159 -58.0894 64.1057 179.7171 179.9907 -58.1084 58.0901 -58.1668 63.7342 179.9327 58.1475 -179.9515 -63.753 179.9771 59.9933 -60.0386 58.2433 -61.7405 178.2276 -58.289 -178.2728 61.6953 179.9826 58.1197 -58.1547 57.8997 -63.9632 179.7625 -57.9343 -179.7972 63.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 4700 LenP2D= 15206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00264 0.00278 0.00282 0.00307 0.00310 0.00326 0.00450 0.03445 0.03468 0.03485 0.03571 0.03577 0.04485 0.04710 0.04780 0.04790 0.04827 0.04838 0.05030 0.05297 0.05820 0.06061 0.08074 0.08137 0.08199 0.08311 0.08325 0.08378 0.09625 0.10227 0.10470 0.12064 0.12148 0.12195 0.12201 0.12242 0.12534 0.13621 0.15999 0.16005 0.16127 0.16302 0.19501 0.21789 0.21904 0.21907 0.21910 0.22328 0.22841 0.23665 0.24907 0.26140 0.28596 0.28828 0.29005 0.29113 0.29517 0.31867 0.32038 0.32102 0.32587 0.32643 0.32732 0.32740 0.32838 0.32847 0.32854 0.32878 0.32895 0.33104 0.33185 0.33723 0.33865 0.34295 0.34774 0.37441 1.14673 RFO step: Lambda=-5.87196487D-08. 1 2 0.00045443 0.00000023 0.00000035 0.00000032 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 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 A49 A50 A51 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 3.58299 3.55662 2.25561 2.92130 2.92024 2.09661 2.09665 2.92407 2.09736 2.09740 2.91853 2.09762 2.09765 2.90670 2.09404 2.09414 2.93856 2.09126 2.09124 2.08897 2.08898 2.78428 2.09285 2.09289 2.08286 2.08087 2.08285 1.72250 1.97254 1.90724 1.90714 1.90869 1.90855 1.85605 1.96660 1.90752 1.90758 1.91029 1.91073 1.85795 1.96662 1.90726 1.90745 1.91078 1.91084 1.85772 1.95843 1.91139 1.91081 1.90882 1.90871 1.86323 1.94867 1.91856 1.91869 1.90614 1.90628 1.86348 1.91450 1.88569 1.88578 1.93722 1.93697 1.90222 1.97316 1.91741 1.91754 1.89444 1.89433 1.86351 1.92786 1.86257 1.92764 1.91023 1.92419 1.91027 3.12725 3.14950 -3.13915 -1.02525 1.03038 -1.06810 3.14010 1.06518 -3.13862 -1.01080 1.01614 1.01498 -3.14038 -1.11344 -1.00929 1.11853 -3.13771 -3.14131 1.01362 -1.01284 -1.01254 -3.14080 1.11593 1.01334 -1.11492 -3.14138 -3.13996 -1.01677 1.02057 1.01697 3.14017 -1.10568 -1.01333 1.10987 -3.13598 -3.14075 -1.02251 1.02392 -1.01448 1.10376 -3.13299 1.01588 3.13412 -1.10263 -3.13598 1.06467 -1.05349 1.02254 -1.06000 3.10503 -1.01213 -3.09467 1.07036 3.14159 1.02254 -1.02258 1.01616 -1.10289 3.13518 -1.01591 -3.13496 1.10311 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00007 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00007 -0.00013 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00010 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00008 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00005 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00008 0.00009 -0.00001 -0.00001 -0.00008 -0.00005 0.00000 0.00001 0.00006 0.00008 -0.00010 0.00007 -0.00001 0.00006 -0.00006 0.00000 -0.00006 -0.00008 0.00012 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00005 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00002 0.00006 -0.00003 0.00002 0.00006 -0.00003 0.00002 0.00006 -0.00003 0.00001 0.00005 -0.00003 0.00002 0.00006 -0.00003 0.00005 0.00000 0.00012 0.00005 -0.00001 0.00012 0.00005 -0.00001 0.00012 -0.00006 -0.00011 0.00001 -0.00009 -0.00013 -0.00002 -0.00003 -0.00008 0.00003 -0.00001 -0.00004 0.00004 -0.00007 -0.00003 0.00003 0.00003 0.00007 0.00004 0.00004 -0.00006 0.00004 0.00004 -0.00007 0.00004 0.00005 -0.00006 0.00005 0.00005 0.00007 0.00008 -0.00014 0.00000 -0.00002 0.00008 0.00014 0.00008 -0.00011 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00011 -0.00015 0.00013 0.00014 -0.00010 0.00013 -0.00001 -0.00004 0.00001 -0.00002 -0.00008 0.00012 -0.00017 -0.00015 0.00015 0.00014 -0.00010 -0.00005 -0.00001 0.00000 0.00008 0.00012 -0.00016 -0.00006 -0.00004 -0.00007 0.00005 0.00007 0.00004 0.00024 -0.00005 0.00064 0.00079 0.00050 -0.00026 -0.00026 -0.00026 0.00013 0.00008 0.00013 0.00012 0.00008 0.00013 0.00012 0.00008 0.00013 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00020 0.00035 0.00008 0.00022 0.00036 0.00009 0.00021 0.00035 0.00008 -0.00004 0.00005 -0.00007 -0.00003 0.00006 -0.00006 -0.00004 0.00005 -0.00007 0.00045 0.00050 0.00042 0.00045 0.00049 0.00042 0.00041 0.00046 0.00039 -0.00015 -0.00021 -0.00002 -0.00023 -0.00029 -0.00010 -0.00013 -0.00019 0.00000 -0.00005 -0.00010 -0.00009 -0.00011 -0.00007 0.00004 0.00004 0.00006 0.00004 0.00005 -0.00009 0.00005 0.00005 -0.00017 0.00005 0.00006 -0.00011 0.00007 0.00006 0.00008 0.00008 -0.00022 0.00001 -0.00001 0.00007 0.00010 0.00007 -0.00012 -0.00006 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00014 -0.00018 0.00018 0.00019 -0.00015 0.00017 -0.00002 -0.00005 0.00002 0.00000 -0.00014 0.00006 -0.00009 -0.00007 0.00014 0.00013 -0.00018 -0.00009 -0.00001 0.00001 0.00014 0.00020 -0.00025 0.00001 -0.00004 -0.00001 -0.00001 0.00007 -0.00002 0.00015 0.00008 0.00064 0.00079 0.00049 -0.00029 -0.00026 -0.00021 0.00014 0.00009 0.00016 0.00014 0.00008 0.00015 0.00014 0.00008 0.00015 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00009 0.00009 0.00009 0.00022 0.00041 0.00005 0.00024 0.00043 0.00007 0.00022 0.00041 0.00005 -0.00002 0.00011 -0.00010 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00010 0.00050 0.00049 0.00054 0.00050 0.00049 0.00053 0.00047 0.00046 0.00050 -0.00021 -0.00032 -0.00001 -0.00032 -0.00042 -0.00012 -0.00016 -0.00027 0.00004 3.58294 3.55652 2.25552 2.92119 2.92017 2.09665 2.09669 2.92413 2.09741 2.09744 2.91844 2.09767 2.09770 2.90652 2.09409 2.09420 2.93845 2.09133 2.09130 2.08905 2.08906 2.78407 2.09285 2.09288 2.08293 2.08098 2.08292 1.72238 1.97248 1.90726 1.90715 1.90871 1.90857 1.85604 1.96655 1.90755 1.90761 1.91026 1.91073 1.85798 1.96659 1.90727 1.90746 1.91078 1.91084 1.85772 1.95852 1.91125 1.91063 1.90900 1.90890 1.86308 1.94884 1.91854 1.91865 1.90616 1.90628 1.86334 1.91456 1.88560 1.88571 1.93736 1.93711 1.90204 1.97307 1.91741 1.91755 1.89458 1.89453 1.86326 1.92787 1.86253 1.92763 1.91022 1.92426 1.91026 3.12741 3.14957 -3.13850 -1.02446 1.03087 -1.06840 3.13984 1.06498 -3.13848 -1.01072 1.01630 1.01512 -3.14030 -1.11328 -1.00915 1.11861 -3.13756 -3.14122 1.01370 -1.01276 -1.01246 -3.14072 1.11601 1.01343 -1.11483 -3.14129 -3.13975 -1.01636 1.02061 1.01721 3.14059 -1.10562 -1.01310 1.11028 -3.13593 -3.14078 -1.02240 1.02382 -1.01450 1.10387 -3.13309 1.01585 3.13423 -1.10273 -3.13548 1.06516 -1.05295 1.02304 -1.05951 3.10557 -1.01167 -3.09421 1.07086 3.14138 1.02222 -1.02259 1.01585 -1.10332 3.13506 -1.01607 -3.13523 1.10315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.002133 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.405663e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 8 11 10 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 10 24 25 26 27 28 1.896 1.8821 1.1936 1.5459 1.5453 1.1095 1.1095 1.5474 1.1099 1.1099 1.5444 1.11 1.11 1.5382 1.1081 1.1082 1.555 1.1066 1.1066 1.1054 1.1054 1.4734 1.1075 1.1075 1.1022 1.1011 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A49 8 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 1 1 1 6 6 22 7 7 7 10 10 24 1 1 1 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 98.6921 113.0181 109.277 109.271 109.3597 109.352 106.3439 112.6779 109.2928 109.296 109.4518 109.4769 106.4526 112.6787 109.2778 109.2887 109.4794 109.4828 106.4397 112.2098 109.5145 109.4812 109.3675 109.3613 106.7553 111.6503 109.9254 109.9329 109.2137 109.2217 106.7694 109.693 108.0421 108.0471 110.9943 110.9804 108.9894 113.054 109.8598 109.8671 108.5433 108.5374 106.7713 110.4584 106.7174 110.4458 109.4481 110.2479 109.4506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 2 10 9 20 -1 179.1784 -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 11 11 11 8 8 8 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.16799999999995 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.160502 0.000000 5.210451 5.984623 0.000000 4.101737 7.369457 1.534426 0.000000 6.572371 4.912199 1.534725 2.534547 0.000000 2.683820 8.508913 2.533828 1.536870 3.899625 0.000000 7.738288 3.475894 2.530644 3.895901 1.533265 5.064465 0.000000 1.824004 9.851709 3.884531 2.520958 5.055502 1.523727 6.377491 0.000000 9.076150 2.608826 3.897077 5.066981 2.532433 6.393151 1.537975 7.587934 0.000000 10.207008 1.155677 4.999388 6.319846 3.820995 7.533175 2.469016 8.825048 1.453150 0.000000 1.806685 12.651719 6.667987 5.348636 7.883154 4.167100 9.184547 2.827715 10.415570 11.641633 0.000000 5.289080 6.020318 1.107760 2.176349 2.177805 2.763283 2.762568 4.178516 4.192725 5.127499 6.840408 0.000000 5.289183 6.020184 1.107758 2.176355 2.177800 2.763206 2.762578 4.178410 4.192828 5.127448 6.840316 1.766133 0.000000 4.425326 7.584050 2.176760 1.107229 2.767070 2.178358 4.192083 2.753295 5.187963 6.502176 5.464511 3.094090 2.540019 0.000000 4.425096 7.584207 2.176757 1.107231 2.767153 2.178357 4.192123 2.753387 5.187961 6.502278 5.464549 2.539933 3.094092 1.767660 0.000000 6.778261 5.228605 2.175548 2.764362 1.107611 4.193080 2.177720 5.174273 2.765897 4.115340 7.961419 3.094250 2.540137 2.534105 3.089839 0.000000 6.778171 5.228780 2.175549 2.764341 1.107610 4.193122 2.177725 5.174342 2.765750 4.115421 7.961483 2.540162 3.094248 3.089666 2.534171 1.767714 0.000000 2.844786 8.525931 2.760158 2.177305 4.188711 1.110123 5.177032 2.175878 6.570314 7.610964 4.448286 2.524779 3.082134 3.095514 2.540440 4.730673 4.387643 0.000000 2.845192 8.525715 2.760099 2.177319 4.188623 1.110123 5.176933 2.175854 6.570268 7.610811 4.448327 3.082153 2.524630 2.540527 3.095523 4.387504 4.730632 1.769672 0.000000 7.795326 3.533245 2.766195 4.194181 2.179524 5.186852 1.108684 6.564444 2.179656 2.715857 9.314237 3.089492 2.534406 4.395167 4.737313 2.544252 3.098046 5.359366 5.059025 0.000000 7.795093 3.533599 2.766059 4.194084 2.179532 5.186742 1.108685 6.564389 2.179648 2.716111 9.314170 2.534247 3.089289 4.737191 4.395131 3.098048 2.544393 5.059014 5.359114 1.767434 0.000000 2.435299 10.051195 4.213925 2.789901 5.215642 2.186200 6.600064 1.104541 7.709609 8.995462 3.001549 4.408021 4.750962 3.115976 2.562305 5.396086 5.096442 2.548505 3.105310 6.959000 6.729268 0.000000 2.435314 10.051264 4.214089 2.790246 5.215918 2.186187 6.600248 1.104544 7.709919 8.995622 3.001296 4.751197 4.407901 2.562591 3.116676 5.096657 5.396553 3.105311 2.548169 6.729346 6.959120 1.779386 0.000000 9.235960 3.163097 4.201102 5.194836 2.773228 6.585984 2.190427 7.676544 1.115478 2.108480 10.483828 4.744715 4.401673 5.075124 5.375708 2.541025 3.097936 6.938894 6.708419 2.552606 3.107541 7.841587 7.637673 0.000000 9.235983 3.163098 4.201178 5.195036 2.773498 6.586111 2.190419 7.676778 1.115477 2.108482 10.484048 4.401446 4.744873 5.376030 5.075326 3.098612 2.541161 6.708458 6.938970 3.107540 2.552354 7.637593 7.842333 1.777523 0.000000 2.437657 12.788238 6.852298 5.473229 7.973852 4.446654 9.324282 3.043154 10.488718 11.753310 1.094522 7.190733 6.968246 5.365318 5.651449 7.899303 8.096400 4.962279 4.633502 9.413581 9.579445 3.320977 2.802777 10.440290 10.591240 0.000000 2.381559 13.507118 7.531186 6.293852 8.818915 4.999233 10.061088 3.794051 11.346068 12.528370 1.098743 7.630631 7.630590 6.456027 6.455985 8.934645 8.934667 5.158308 5.158432 10.139530 10.139410 4.016241 4.015997 11.445454 11.445602 1.774987 0.000000 2.437642 12.788513 6.852470 5.473276 7.973942 4.446870 9.324453 3.043247 10.488786 11.753503 1.094526 6.968655 7.190814 5.651240 5.365397 8.096304 7.899454 4.633896 4.962517 9.579681 9.413823 2.803144 3.320749 10.590908 10.440574 1.782378 1.774996 0.000000 6.5133582 0.1750875 0.1719734 -9.91496 -9.90848 -9.90463 -9.89998 -9.89888 -9.89826 -7.66846 -5.69208 -5.68656 -5.67670 -0.84921 -0.75951 -0.74959 -0.72002 -0.68440 -0.63943 -0.58731 -0.54505 -0.53126 -0.52435 -0.46445 -0.45146 -0.43208 -0.40370 -0.40220 -0.39413 -0.38348 -0.37839 -0.35773 -0.35742 -0.34145 -0.32406 -0.32087 -0.30355 -0.29871 -0.29687 -0.29537 -0.29121 -0.28755 -0.27440 -0.26534 -0.17993 0.00153 0.00410 0.02670 0.04962 0.06504 0.07300 0.08519 0.09079 0.10040 0.11957 0.12405 0.13388 0.14028 0.14518 0.14870 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06508 -14.00481 -9.94586 -9.94043 -9.91799 -9.91496 -9.90848 -9.90463 -9.89998 -9.89888 -9.89826 -7.66846 -5.69208 -5.68656 -5.67670 -0.84921 -0.75951 -0.74959 -0.72002 -0.68440 -0.63943 -0.58731 -0.54505 -0.53126 -0.52435 -0.46445 -0.45146 -0.43208 -0.40370 -0.40220 -0.39413 -0.38348 -0.37839 -0.35773 -0.35742 -0.34145 -0.32406 -0.32087 -0.30355 -0.29871 -0.29687 -0.29537 -0.29121 -0.28755 -0.27440 -0.26534 -0.17993 0.00153 0.00410 0.02670 0.04962 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74101 1.22742 0.97674 1.00938 1.06873 0.84529 1.78831 1.79593 1.81306 0.21234 0.21170 0.20903 0.57335 0.66405 0.88262 0.26445 0.54049 0.96510 1.16034 0.82968 0.94611 0.72340 1.01379 0.90689 0.83080 0.16958 0.20027 0.21013 1.17428 0.81421 0.72387 0.61639 0.86243 0.88039 0.92004 0.04618 0.13521 0.21125 1.17429 0.81421 0.72418 0.61373 0.86270 0.88019 0.91804 0.05172 0.13752 0.20058 1.17428 0.81421 0.72376 0.61557 0.86424 0.88168 0.91818 0.04440 0.13660 0.19959 1.17427 0.81424 0.72218 0.61474 0.85095 0.88446 0.93001 0.03498 0.13533 0.18377 1.17429 0.81423 0.72555 0.62020 0.84402 0.88243 0.93319 0.03663 0.11633 0.23891 1.17428 0.81418 0.71701 0.77740 0.84303 0.88038 0.94512 0.07956 0.14596 0.34001 1.17423 0.81424 0.72600 0.63972 0.84946 0.90063 0.94798 0.05901 0.12777 0.20125 1.17461 0.81368 0.78383 0.30758 0.91322 0.83958 0.78922 0.15124 0.18251 0.21692 1.17418 0.81439 0.72224 0.80648 0.87262 0.91276 0.95333 0.17356 0.19411 0.25749 0.51411 0.28361 0.51411 0.28361 0.51472 0.28875 0.51472 0.28874 0.51445 0.28603 0.51445 0.28604 0.51105 0.26873 0.51105 0.26873 0.51222 0.26303 0.51222 0.26304 0.51175 0.23434 0.51175 0.23435 0.50202 0.25190 0.50202 0.25189 0.51107 0.23374 0.50702 0.23462 0.51107 0.23374 -3.6810 3.6035 -0.0415 5.1513 -110.2885 -77.7141 -75.7246 2.3808 0.0473 0.0417 -22.3795 10.1950 12.1845 2.3808 0.0473 0.0417 -186.4489 12.2859 -2.0756 52.7448 108.6631 -1.2268 57.4354 6.4824 -0.5841 -0.2490 -9236.8154 -290.0303 -134.1043 160.2642 13.3285 -42.3459 1.6882 14.8665 1.1963 -1420.9229 -1344.1947 -63.3733 1.0438 4.5728 -26.7982 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 0 154.16799999999995 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.475342 0.000000 5.384437 6.120709 0.000000 4.240516 7.519382 1.545883 0.000000 6.760637 5.011867 1.545323 2.577983 0.000000 2.815391 8.686809 2.574594 1.547351 3.958155 0.000000 7.953643 3.567219 2.571702 3.955569 1.544420 5.146272 0.000000 1.896037 10.045556 3.943254 2.561162 5.139144 1.538158 6.479123 0.000000 9.301423 2.666917 3.950832 5.142195 2.564258 6.487811 1.555019 7.703348 0.000000 10.480158 1.193617 5.097269 6.431936 3.884630 7.671711 2.526528 8.979754 1.473380 0.000000 1.882083 12.906392 6.792013 5.423886 8.000641 4.269743 9.341762 2.866315 10.563784 11.845868 0.000000 5.466356 6.159962 1.109478 2.180170 2.180749 2.801982 2.799832 4.231823 4.243965 5.228282 6.983411 0.000000 5.460757 6.159874 1.109502 2.180110 2.180669 2.799319 2.800084 4.231012 4.243571 5.228109 6.981710 1.776155 0.000000 4.549043 7.723539 2.180672 1.109878 2.805690 2.184018 4.244524 2.792375 5.256599 6.603788 5.511821 3.095397 2.535371 0.000000 4.552440 7.725450 2.180726 1.109894 2.808154 2.184356 4.245996 2.791125 5.259511 6.606046 5.511482 2.533524 3.095406 1.778051 0.000000 6.957129 5.314487 2.180088 2.806631 1.110014 4.246751 2.181905 5.257481 2.788951 4.164578 8.059628 3.095722 2.534520 2.576651 3.133784 0.000000 6.961477 5.314959 2.180240 2.806455 1.110029 4.248486 2.181961 5.257929 2.789653 4.165084 8.060883 2.535186 3.095787 3.129468 2.579128 1.778119 0.000000 2.968011 8.716929 2.806355 2.183518 4.249178 1.108116 5.266541 2.173554 6.672740 7.761790 4.566670 2.576691 3.126355 3.098893 2.539023 4.783665 4.443670 0.000000 2.962360 8.716622 2.807573 2.183128 4.248006 1.108170 5.266556 2.173514 6.671138 7.760992 4.565463 3.132897 2.575103 2.536554 3.098877 4.438464 4.784176 1.778758 0.000000 8.017826 3.622335 2.811806 4.253931 2.185139 5.274213 1.106647 6.669415 2.185268 2.769248 9.492122 3.135190 2.584101 4.446353 4.788978 2.539507 3.099555 5.455777 5.159198 0.000000 8.022341 3.622382 2.812555 4.254308 2.185228 5.276310 1.106637 6.670367 2.185365 2.769257 9.493816 2.584665 3.136777 4.787989 4.446535 3.099565 2.539243 5.161346 5.459962 1.776510 0.000000 2.472900 10.243069 4.269311 2.833672 5.304476 2.192324 6.702280 1.105434 7.829265 9.149567 2.983529 4.452014 4.798784 3.167147 2.609615 5.489700 5.188648 2.529994 3.100188 7.061638 6.830962 0.000000 2.472973 10.238482 4.266655 2.828373 5.298160 2.192152 6.697962 1.105438 7.822409 9.144102 2.986483 4.797305 4.452966 2.604992 3.156792 5.181580 5.480347 3.100231 2.533585 6.828862 7.058542 1.799786 0.000000 9.448023 3.199700 4.243375 5.264902 2.800392 6.671064 2.194247 7.786451 1.107488 2.106001 10.611887 4.781823 4.438712 5.143010 5.445159 2.566395 3.122972 7.027893 6.796724 2.542481 3.102165 7.959914 7.747965 0.000000 9.452018 3.199719 4.244022 5.265319 2.800534 6.672877 2.194358 7.787393 1.107510 2.105942 10.613530 4.440280 4.782060 5.441380 5.146401 3.122036 2.567297 6.801856 7.028106 3.102187 2.542801 7.755940 7.951397 1.777909 0.000000 2.491430 12.953286 6.899929 5.479434 8.012364 4.486553 9.398859 3.039164 10.551617 11.868775 1.102200 7.258366 7.033442 5.342913 5.634033 7.918710 8.119079 5.018814 4.687495 9.508479 9.676395 3.279338 2.741988 10.484315 10.637065 0.000000 2.438659 13.816905 7.697185 6.397317 8.973006 5.132822 10.264595 3.841266 11.536527 12.783115 1.101149 7.822890 7.819973 6.524944 6.525643 9.063386 9.065741 5.317924 5.315825 10.368933 10.371673 4.002138 4.005251 11.610006 11.612596 1.798770 0.000000 2.491255 12.952537 6.897811 5.478895 8.012740 4.483643 9.397847 3.037346 10.552640 11.868731 1.102195 7.029949 7.254624 5.636820 5.342137 8.121034 7.920458 4.683269 5.015046 9.673690 9.506659 2.736994 3.281045 10.638726 10.487067 1.808466 1.798795 0.000000 6.3581303 0.1677095 0.1647670 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 4651 LenP2D= 15035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -805.017223214502 -805.075276972610 -0.058053758108 -805.223553138662 -0.148276166052 -804.625694361881 0.597858776781 -805.207568986435 -0.581874624555 -805.287748239912 -0.080179253476 -805.287910080849 -0.000161840938 -805.287964497827 -0.000054416977 -805.287971679299 -0.000007181472 -805.288255242269 -0.000283562970 -805.288255316147 -0.000000073878 -805.288255174793 0.000000141354 -805.288255363342 -0.000000188549 -805.288255369077 -0.000000005735 -805.288255369143 -0.000000000066 -805.288255369142 0.000000000001 -805.288255369 16 8.024356293904e+02 -3.134721833624e+03 9.050278625247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44820772e+00 1.41771671e+00 -1.63129822e-02 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 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001507180 -0.031121072 0.000463470 0.071730929 -0.046940515 0.000486018 0.000126576 0.003975693 -0.000073454 -0.000813791 -0.004218748 0.000079878 0.000886515 -0.003483166 0.000061832 0.006962841 0.001440350 -0.000058996 -0.002544252 -0.002698354 0.000038669 0.004507890 0.010992016 -0.000178627 -0.003126129 0.011456787 -0.000153093 -0.057911602 0.044315745 -0.000492111 -0.018688634 0.011348737 -0.000106539 0.000018370 0.000499096 -0.001572488 0.000020991 0.000522776 0.001557870 0.000273497 -0.000026564 0.001892176 0.000268564 -0.000063070 -0.001891739 0.000058610 -0.000111578 0.001822628 0.000053510 -0.000143815 -0.001820173 -0.001132694 0.002047344 -0.000107745 -0.001140567 0.002029505 0.000053461 0.000158903 0.001732043 0.000029097 0.000164101 0.001744661 -0.000079768 0.001034236 -0.000525097 -0.002029885 0.001062801 -0.000462115 0.002030172 0.000600683 -0.004063469 -0.002901308 0.000631721 -0.003954760 0.003022183 -0.000071187 0.003705267 0.004951636 -0.001517842 -0.001557497 0.000026832 -0.000106862 0.003559800 -0.005049997 0.071730929 0.013223661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.297366088631 -805.297377168399 -0.000011079768 -805.297376980719 0.000000187679 -805.297377445165 -0.000000464446 -805.297377479243 -0.000000034078 -805.297377497936 -0.000000018693 -805.297377498320 -0.000000000384 -805.297377498338 -0.000000000018 -805.297377498355 -0.000000000017 -805.297377498 9 8.019066031422e+02 -3.112093864811e+03 8.940275568949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.069272 -14.012289 -9.948811 -9.948355 -9.923184 -9.918319 -9.915463 -9.908482 -9.902847 -9.902621 -9.902457 -7.669963 -5.693568 -5.688927 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0.97757 1.00904 1.07143 0.87035 1.78762 1.79435 1.81304 0.21282 0.21224 0.20934 0.55841 0.63875 0.87845 0.31108 0.54748 0.98311 1.16044 0.82963 0.95296 0.74875 1.00198 0.88298 0.82525 0.17799 0.21434 0.22518 1.17430 0.81422 0.72357 0.62295 0.85433 0.87874 0.92025 0.04580 0.13671 0.20851 1.17431 0.81422 0.72411 0.61983 0.85438 0.87833 0.91791 0.04995 0.13923 0.19296 1.17430 0.81423 0.72341 0.62195 0.85633 0.87997 0.91798 0.04375 0.13884 0.19289 1.17429 0.81424 0.72283 0.61715 0.84281 0.88397 0.93118 0.02707 0.13774 0.18507 1.17431 0.81424 0.72586 0.62569 0.83588 0.87923 0.93553 0.03988 0.11731 0.23229 1.17436 0.81419 0.71634 0.78619 0.82143 0.86367 0.94228 0.08723 0.16173 0.31632 1.17425 0.81424 0.72763 0.64044 0.83570 0.90045 0.95190 0.05577 0.13233 0.19760 1.17468 0.81374 0.78823 0.33559 0.90471 0.81828 0.77264 0.13998 0.18621 0.22389 1.17428 0.81440 0.72190 0.81131 0.86319 0.88135 0.94621 0.19287 0.18626 0.25179 0.51321 0.28768 0.51320 0.28782 0.51336 0.29417 0.51335 0.29413 0.51328 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-75.2072 2.0683 18.4589 1.6797 -1478.2746 -1408.1764 -64.5575 1.4490 5.3909 -38.2665 0 -805.2973775 1.942E-9 2.722E-5 -18.1249653,8.3290748,9.7958905,0.5645819,0.1345599,0.0413967 C01 [X(C9H17N1S1)] -1.4436384 1.4067814 -0.0205908 @ -0.000014193 0.000004983 -0.000000088 -0.000045922 0.000033531 -0.000005862 -0.000010826 0.000024378 -0.000002319 0.000056192 -0.000017536 0.000002143 -0.000007275 -0.000043811 0.000001493 -0.000100574 0.000052560 -0.000003623 0.000005842 0.000077482 0.000001308 0.000068997 -0.000067499 0.000000876 0.000074346 -0.000069577 -0.000012346 -0.000028412 -0.000018320 0.000014553 0.000047974 0.000001041 -0.000000032 0.000000086 -0.000007340 -0.000011500 -0.000000435 -0.000010407 0.000007865 -0.000003876 0.000004734 0.000015844 -0.000003287 0.000009132 -0.000012023 0.000000274 0.000008097 0.000014799 0.000000204 0.000011130 -0.000010318 0.000021889 -0.000014613 -0.000010148 0.000021106 -0.000021084 0.000005711 -0.000000370 -0.000022090 0.000009413 -0.000001390 -0.000015408 -0.000012158 -0.000019759 0.000023794 -0.000013937 -0.000014259 0.000025862 0.000012739 -0.000009164 0.000014669 -0.000009626 -0.000012856 0.000017727 0.000018468 0.000000840 0.000009557 0.000024731 -0.000026833 -0.000022895 -0.000001592 0.000001684 0.000011902 -0.000024370 154.16799999999995 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187924 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27402.inp" -scrdir="/scratch/" chk=000187924-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 000187924 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 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000131 0.000028 0.023315 0.006591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.406879e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.8623104512 152 344 152 47 47 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 28 28 28 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 0 154.16799999999995 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.475343 0.000000 5.384437 6.120710 0.000000 4.240517 7.519382 1.545883 0.000000 6.760638 5.011867 1.545323 2.577983 0.000000 2.815392 8.686809 2.574594 1.547351 3.958154 0.000000 7.953643 3.567220 2.571702 3.955569 1.544420 5.146271 0.000000 1.896037 10.045556 3.943254 2.561163 5.139144 1.538158 6.479123 0.000000 9.301423 2.666917 3.950832 5.142195 2.564258 6.487811 1.555019 7.703348 0.000000 10.480158 1.193618 5.097269 6.431936 3.884630 7.671711 2.526528 8.979754 1.473380 0.000000 1.882084 12.906392 6.792013 5.423887 8.000641 4.269744 9.341762 2.866315 10.563784 11.845869 0.000000 5.466356 6.159963 1.109478 2.180170 2.180749 2.801981 2.799832 4.231823 4.243965 5.228282 6.983411 0.000000 5.460758 6.159874 1.109502 2.180111 2.180669 2.799319 2.800084 4.231013 4.243571 5.228108 6.981711 1.776156 0.000000 4.549043 7.723540 2.180672 1.109878 2.805691 2.184018 4.244525 2.792375 5.256600 6.603789 5.511821 3.095398 2.535372 0.000000 4.552441 7.725450 2.180725 1.109894 2.808153 2.184356 4.245995 2.791125 5.259510 6.606045 5.511483 2.533524 3.095406 1.778051 0.000000 6.957130 5.314488 2.180087 2.806631 1.110015 4.246751 2.181905 5.257482 2.788951 4.164578 8.059629 3.095722 2.534521 2.576651 3.133784 0.000000 6.961477 5.314959 2.180240 2.806455 1.110029 4.248486 2.181961 5.257929 2.789652 4.165084 8.060884 2.535186 3.095787 3.129469 2.579128 1.778119 0.000000 2.968012 8.716930 2.806356 2.183520 4.249178 1.108117 5.266541 2.173554 6.672741 7.761790 4.566670 2.576691 3.126356 3.098894 2.539023 4.783666 4.443671 0.000000 2.962359 8.716623 2.807573 2.183129 4.248007 1.108170 5.266557 2.173513 6.671139 7.760993 4.565463 3.132897 2.575103 2.536555 3.098876 4.438465 4.784176 1.778758 0.000000 8.017826 3.622335 2.811805 4.253931 2.185139 5.274213 1.106648 6.669414 2.185268 2.769248 9.492122 3.135190 2.584101 4.446353 4.788977 2.539507 3.099554 5.455777 5.159198 0.000000 8.022341 3.622382 2.812555 4.254308 2.185228 5.276310 1.106637 6.670367 2.185364 2.769257 9.493816 2.584665 3.136777 4.787990 4.446535 3.099566 2.539243 5.161346 5.459962 1.776510 0.000000 2.472901 10.243069 4.269311 2.833672 5.304475 2.192324 6.702279 1.105434 7.829265 9.149566 2.983530 4.452013 4.798784 3.167147 2.609615 5.489700 5.188647 2.529994 3.100187 7.061638 6.830962 0.000000 2.472973 10.238482 4.266655 2.828373 5.298159 2.192151 6.697961 1.105439 7.822408 9.144102 2.986484 4.797304 4.452966 2.604991 3.156792 5.181580 5.480347 3.100232 2.533584 6.828862 7.058541 1.799786 0.000000 9.448024 3.199700 4.243375 5.264902 2.800392 6.671064 2.194247 7.786451 1.107488 2.106000 10.611888 4.781823 4.438712 5.143011 5.445159 2.566396 3.122972 7.027894 6.796725 2.542481 3.102165 7.959913 7.747965 0.000000 9.452018 3.199719 4.244022 5.265318 2.800534 6.672877 2.194358 7.787393 1.107510 2.105942 10.613531 4.440280 4.782060 5.441380 5.146401 3.122036 2.567296 6.801856 7.028106 3.102187 2.542801 7.755939 7.951396 1.777909 0.000000 2.491429 12.953285 6.899928 5.479434 8.012363 4.486553 9.398858 3.039163 10.551616 11.868774 1.102199 7.258365 7.033442 5.342913 5.634033 7.918710 8.119079 5.018813 4.687495 9.508478 9.676395 3.279338 2.741988 10.484315 10.637065 0.000000 2.438659 13.816905 7.697185 6.397317 8.973006 5.132822 10.264594 3.841266 11.536526 12.783115 1.101149 7.822889 7.819973 6.524943 6.525643 9.063386 9.065741 5.317924 5.315825 10.368933 10.371674 4.002138 4.005251 11.610006 11.612596 1.798770 0.000000 2.491256 12.952537 6.897811 5.478895 8.012740 4.483643 9.397847 3.037346 10.552640 11.868731 1.102196 7.029949 7.254624 5.636820 5.342137 8.121034 7.920458 4.683269 5.015046 9.673690 9.506659 2.736994 3.281045 10.638727 10.487067 1.808466 1.798795 0.000000 C9H17NS 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 0 154.16799999999995 AuxInfo=1/0/N:11,5,3,7,4,9,6,10,8,2,1/CRV:8.2,10.1/rA:28SN1CCCCCCCC2CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s2s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.3581290 0.1677094 0.1647670 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= 5460 NPrTT= 26387 LenC2= 4651 LenP2D= 15035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -805.035828776833 -805.076873923674 -0.041045146841 -805.212098767287 -0.135224843612 -804.587460430074 0.624638337213 -805.220494093518 -0.633033663444 -805.296807930041 -0.076313836523 -805.297002749218 -0.000194819177 -805.297135528445 -0.000132779227 -805.297156329840 -0.000020801394 -805.297379625296 -0.000223295456 -805.297379613200 0.000000012096 -805.297379515861 0.000000097339 -805.297379724191 -0.000000208330 -805.297379741802 -0.000000017611 -805.297379741931 -0.000000000129 -805.297379741943 -0.000000000012 -805.297379742 16 8.019066049843e+02 -3.112093834629e+03 8.940275394515e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409976. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.62D+02 4.26D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 1.27D+02 4.87D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 5.45D-01 9.85D-02. 82 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 4.21D-04 2.63D-03. 36 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.84D-08 4.45D-05. 4 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.43D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 3.20D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.478 8.134 101.045 -0.041 0.016 83.429 231.949 21.988 180.198 -0.137 0.077 140.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.300S 2017-10-26T09:31:35.000+02:00 -88.06927 -14.01229 -9.94881 -9.94835 -9.92318 -9.91832 -9.91546 -9.90848 -9.90285 -9.90262 -9.90246 -7.66997 -5.69357 -5.68893 -5.67836 -0.83529 -0.75433 -0.73870 -0.71177 -0.67944 -0.63640 -0.58754 -0.54746 -0.52987 -0.52375 -0.46362 -0.45131 -0.43170 -0.40222 -0.39928 -0.38560 -0.38160 -0.37730 -0.35931 -0.35447 -0.33904 -0.32377 -0.32098 -0.30082 -0.29928 -0.29857 -0.29385 -0.28919 -0.28646 -0.27801 -0.26657 -0.18176 -0.01208 -0.00764 0.00684 0.02773 0.06090 0.07078 0.08312 0.08800 0.10327 0.11880 0.12356 0.12801 0.14296 0.14407 0.14838 0.15884 0.15982 0.16935 0.17541 0.17572 0.18095 0.18526 0.19254 0.19724 0.21520 0.21953 0.22665 0.23315 0.24209 0.25164 0.25971 0.26608 0.27840 0.28488 0.28963 0.29340 0.30042 0.31538 0.31689 0.34122 0.35773 0.36070 0.36346 0.36926 0.41500 0.42172 0.42998 0.44916 0.46526 0.47126 0.47228 0.47620 0.50278 0.51012 0.53969 0.57457 0.60495 0.62005 0.63100 0.67011 0.69094 0.77232 0.79219 0.82083 0.83556 0.88767 0.89060 0.94133 0.94532 0.96352 0.96715 0.99054 1.00406 1.01918 1.02687 1.04821 1.06186 1.09626 1.09932 1.11040 1.14584 1.14639 1.15196 1.16224 1.20215 1.24136 1.27997 1.30652 1.39745 1.51268 5.15059 5.15159 5.24325 7.37774 22.43631 22.50726 22.54303 22.56047 22.59264 22.62499 22.64482 22.66435 22.67332 31.48506 191.61428 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 S N C C C C C C C C C H H H H H H H H H H H H H H H H H 0.156513 -0.019500 -0.379389 -0.365229 -0.363652 -0.336366 -0.380238 -0.683744 -0.430298 -0.157953 -0.843562 0.199108 0.198984 0.192467 0.192515 0.195494 0.195555 0.215169 0.214989 0.222414 0.222462 0.248727 0.248757 0.247889 0.247877 0.253460 0.254127 0.253423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.156513 -0.019500 0.018703 0.019753 0.027397 0.093792 0.064638 -0.186260 0.065468 -0.157953 -0.082552 0.00000 1.41650035e+00 1.43424439e+00 1.33653349e-03 1.73478438e+02 8.13434646e+00 1.01045373e+02 -4.10876852e-02 1.64535753e-02 8.34291761e+01 -3.3296 -0.0033 -0.0029 -0.0024 6.1849 22.2897 22.5261 39.7304 49.5425 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 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 22.3174 39.7093 46.1294 55.0745 97.2652 99.2224 102.5414 144.6915 146.9020 160.5879 161.5631 179.8114 258.7506 318.1569 372.9723 403.9271 453.8292 541.2593 664.1263 709.0686 727.7802 736.7199 760.9846 811.5328 889.0637 919.6063 962.6275 965.5729 982.4735 998.8269 1013.8588 1046.2026 1061.3830 1070.2736 1078.4772 1086.0223 1120.2634 1206.0930 1210.8300 1243.7804 1247.1639 1276.9424 1279.7336 1286.1740 1299.6223 1301.3074 1311.8253 1337.5191 1347.0209 1356.6131 1358.9266 1448.3955 1449.2135 1453.6288 1462.4979 1465.2131 1466.2144 1472.1121 1481.7061 1489.4926 2197.0584 2956.7479 2957.8129 2967.8345 2981.0395 2986.6253 2994.2790 2994.7049 2997.7981 2999.2590 3005.1233 3026.8115 3036.5446 3043.9978 3067.2750 3071.1539 3109.5478 3128.0939 3.9274 5.3964 2.9003 2.8460 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