Gaussian 09 GINC-KIMIK2069 CBGUSER 000234447 EM64L-G09RevD.01 18-Dec-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 288.3065999999998 0 1 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20641.inp" -scrdir="/scratch/" chk=000234447.chk nprocshared=4 mem=3GB #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 000234447 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 7 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 7 9 8 10 7 10 8 9 15 19 16 20 8 11 12 13 15 14 16 17 21 18 22 23 24 19 25 20 26 27 28 1.7213 1.7987 1.7213 1.7988 1.3827 1.3253 1.3826 1.3253 1.3548 1.3592 1.3548 1.3592 1.4121 1.4505 1.4505 1.4085 1.4143 1.4084 1.4143 1.3949 1.0938 1.3949 1.0937 1.0985 1.0985 1.4049 1.0885 1.4049 1.0885 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 15 16 1 1 3 2 2 4 1 1 4 2 2 3 9 9 13 10 10 14 11 11 17 12 12 18 5 5 11 6 6 12 13 13 19 14 14 20 5 5 17 6 6 18 1 2 3 4 5 6 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 18 18 18 19 19 19 20 20 20 9 10 10 9 19 20 3 8 8 4 7 7 4 11 11 3 12 12 13 15 15 14 16 16 17 21 21 18 22 22 11 23 23 12 24 24 19 25 25 20 26 26 17 27 27 18 28 28 89.4717 89.4687 109.7737 109.7761 118.4548 118.4538 133.6477 109.0803 117.272 133.6486 109.0803 117.271 114.398 119.028 126.5648 114.4024 119.009 126.5794 120.2383 121.4557 118.3047 120.2431 121.4458 118.3098 119.296 119.867 120.8365 119.2929 119.8688 120.8378 122.481 115.6708 121.8459 122.4787 115.6799 121.839 118.8462 120.6629 120.4907 118.8462 120.6626 120.491 122.6101 115.9212 121.4684 122.6115 115.9204 121.4677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 9 9 7 7 10 10 8 8 10 10 7 7 9 9 8 8 19 19 15 15 20 20 16 16 1 1 3 3 1 1 4 4 2 2 3 3 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 21 21 12 12 22 22 13 13 25 25 14 14 26 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 7 7 9 9 8 8 10 10 7 7 10 10 8 8 9 9 15 15 19 19 16 16 20 20 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 8 4 11 4 7 3 12 1 8 2 12 2 7 1 11 11 23 17 27 12 24 18 28 2 4 2 4 13 15 13 15 14 16 14 16 17 21 17 21 5 23 5 23 18 22 18 22 6 24 6 24 19 25 19 25 20 26 20 26 5 27 5 27 6 28 6 28 179.4652 -0.4221 0.5222 179.4935 179.4661 -0.4224 0.5219 179.4921 -179.7824 0.0978 -0.4373 -179.3158 -179.7825 0.099 -0.4382 -179.3183 -0.4202 179.0291 -0.2886 179.8998 -0.4169 179.0248 -0.2902 179.8965 -179.8016 0.2891 0.2901 -179.6192 -148.4934 31.9265 30.3402 -149.2399 -148.1813 32.2393 30.6508 -148.9285 179.6093 -0.6436 -0.7976 178.9496 -179.4482 1.1361 0.9639 -178.4518 179.6079 -0.6483 -0.7998 178.944 -179.4503 1.142 0.9625 -178.4452 0.1441 -179.9997 -179.6005 0.2557 0.1479 -179.9995 -179.5933 0.2593 0.4238 -179.7748 -179.4327 0.3687 0.4219 -179.775 -179.431 0.3721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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= 10440 NPrTT= 53092 LenC2= 8300 LenP2D= 26184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.18D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.01393 0.01421 0.01543 0.01547 0.01724 0.01780 0.01782 0.01924 0.01957 0.02019 0.02019 0.02024 0.02057 0.02060 0.02064 0.02076 0.02078 0.02085 0.02110 0.02115 0.02205 0.02205 0.02421 0.04041 0.11475 0.15805 0.15998 0.16000 0.16000 0.16000 0.16000 0.16023 0.16113 0.19577 0.22000 0.22172 0.23194 0.23445 0.23581 0.23669 0.25000 0.25000 0.25000 0.25000 0.25056 0.26127 0.27188 0.29340 0.31094 0.32849 0.33844 0.33859 0.33991 0.33999 0.34383 0.34409 0.34987 0.35026 0.38183 0.39319 0.40154 0.40624 0.40784 0.42817 0.43094 0.44193 0.45260 0.45565 0.46768 0.47198 0.51633 0.51811 0.52309 0.52999 0.54560 0.58003 0.58295 RFO step: Lambda=-1.76555196D-07. 1 2 0.00055776 0.00000028 0.00000012 0.00000006 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 D64 D65 D66 D67 D68 3.38942 3.54227 3.38942 3.54227 2.58687 2.52664 2.58687 2.52664 2.57062 2.58382 2.57062 2.58381 2.66690 2.75824 2.75825 2.69292 2.69190 2.69292 2.69190 2.65852 2.06736 2.65852 2.06736 2.07438 2.07438 2.67591 2.06773 2.67591 2.06773 2.07014 2.07014 1.50845 1.50845 1.93873 1.93873 2.05101 2.05101 2.30098 1.92277 2.05944 2.30098 1.92276 2.05944 1.99539 2.11202 2.17578 1.99539 2.11202 2.17578 2.08865 2.14155 2.05299 2.08865 2.14155 2.05299 2.07725 2.07809 2.12785 2.07725 2.07809 2.12785 2.16059 2.01387 2.10873 2.16059 2.01387 2.10873 2.07679 2.11013 2.09627 2.07679 2.11013 2.09627 2.14775 2.02135 2.11409 2.14775 2.02135 2.11409 -3.14148 0.00002 0.00012 3.14142 -3.14148 0.00002 0.00012 3.14142 -3.14144 0.00025 -0.00022 -3.14151 -3.14144 0.00025 -0.00022 -3.14151 0.00012 -3.14145 0.00000 -3.14142 0.00013 -3.14143 0.00001 -3.14141 3.14151 -0.00016 -0.00016 3.14136 -3.14096 0.00063 0.00031 -3.14128 -3.14112 0.00046 0.00015 -3.14145 -3.14150 0.00008 0.00010 -3.14151 3.14143 -0.00020 -0.00017 3.14140 -3.14149 0.00009 0.00011 -3.14150 3.14141 -0.00022 -0.00019 3.14137 0.00001 -3.14156 -3.14157 0.00005 0.00001 -3.14156 -3.14156 0.00005 -0.00006 3.14135 3.14150 -0.00027 -0.00008 3.14133 3.14149 -0.00028 0.00010 -0.00006 0.00010 -0.00006 -0.00005 0.00008 -0.00005 0.00008 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00019 -0.00012 0.00019 -0.00012 0.00008 0.00014 0.00008 0.00014 0.00002 0.00004 0.00002 0.00004 -0.00012 0.00010 0.00010 0.00000 0.00003 0.00000 0.00003 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00007 -0.00009 -0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00009 0.00002 0.00023 -0.00025 0.00002 0.00023 -0.00025 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00007 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00005 0.00004 0.00002 -0.00005 -0.00010 -0.00003 0.00008 -0.00005 -0.00010 -0.00003 0.00008 -0.00005 0.00016 0.00008 -0.00010 0.00003 0.00016 0.00008 -0.00010 0.00003 -0.00006 -0.00016 -0.00006 0.00000 -0.00006 -0.00016 -0.00006 0.00000 -0.00008 -0.00002 -0.00002 0.00004 0.00139 0.00147 0.00125 0.00132 0.00142 0.00150 0.00127 0.00135 0.00003 0.00006 -0.00005 -0.00001 0.00003 0.00015 0.00011 0.00022 0.00003 0.00006 -0.00005 -0.00001 0.00003 0.00015 0.00011 0.00023 -0.00006 0.00004 -0.00010 0.00000 -0.00006 0.00004 -0.00010 0.00001 0.00012 0.00005 0.00002 -0.00005 0.00012 0.00005 0.00002 -0.00005 0.00022 -0.00034 0.00022 -0.00034 -0.00012 0.00016 -0.00012 0.00016 0.00000 0.00004 0.00000 0.00004 -0.00010 -0.00007 -0.00007 0.00001 -0.00005 0.00001 -0.00005 -0.00006 0.00000 -0.00006 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00023 -0.00023 0.00000 0.00000 -0.00008 -0.00013 0.00020 -0.00008 -0.00013 0.00020 0.00018 0.00009 -0.00027 0.00018 0.00009 -0.00027 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00027 -0.00012 -0.00015 0.00037 -0.00027 -0.00011 -0.00017 0.00037 -0.00033 -0.00050 0.00039 -0.00016 -0.00032 -0.00050 0.00038 -0.00017 -0.00010 -0.00010 0.00014 -0.00018 -0.00011 -0.00009 0.00014 -0.00017 0.00024 0.00038 0.00037 0.00051 -0.00114 -0.00111 -0.00056 -0.00053 -0.00112 -0.00108 -0.00053 -0.00049 -0.00003 -0.00001 -0.00006 -0.00005 0.00003 0.00002 0.00007 0.00006 -0.00003 -0.00001 -0.00007 -0.00005 0.00004 0.00002 0.00008 0.00006 0.00010 0.00005 0.00008 0.00003 0.00010 0.00005 0.00008 0.00003 -0.00015 0.00019 -0.00009 0.00025 -0.00014 0.00019 -0.00009 0.00024 0.00041 -0.00046 0.00041 -0.00046 -0.00004 0.00029 -0.00004 0.00029 0.00002 0.00007 0.00002 0.00007 -0.00022 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00030 -0.00030 -0.00009 -0.00009 -0.00010 -0.00019 0.00029 -0.00010 -0.00019 0.00029 0.00021 0.00032 -0.00052 0.00021 0.00032 -0.00052 0.00005 -0.00009 0.00005 0.00005 -0.00009 0.00005 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 0.00010 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00038 -0.00015 -0.00007 0.00032 -0.00037 -0.00014 -0.00008 0.00031 -0.00018 -0.00042 0.00029 -0.00013 -0.00017 -0.00042 0.00028 -0.00013 -0.00016 -0.00026 0.00008 -0.00018 -0.00017 -0.00026 0.00008 -0.00017 0.00016 0.00036 0.00035 0.00055 0.00025 0.00036 0.00068 0.00080 0.00030 0.00042 0.00074 0.00086 0.00000 0.00005 -0.00011 -0.00006 0.00007 0.00017 0.00018 0.00028 -0.00001 0.00005 -0.00012 -0.00006 0.00007 0.00017 0.00019 0.00028 0.00004 0.00009 -0.00002 0.00003 0.00004 0.00009 -0.00002 0.00003 -0.00002 0.00024 -0.00007 0.00020 -0.00001 0.00025 -0.00007 0.00019 3.38983 3.54181 3.38983 3.54181 2.58683 2.52694 2.58683 2.52694 2.57064 2.58389 2.57064 2.58389 2.66668 2.75827 2.75827 2.69294 2.69188 2.69294 2.69188 2.65851 2.06734 2.65851 2.06734 2.07441 2.07441 2.67587 2.06774 2.67587 2.06774 2.07014 2.07014 1.50844 1.50844 1.93843 1.93843 2.05092 2.05092 2.30087 1.92258 2.05973 2.30087 1.92258 2.05973 1.99559 2.11234 2.17525 1.99559 2.11234 2.17525 2.08870 2.14146 2.05303 2.08870 2.14146 2.05303 2.07717 2.07807 2.12795 2.07717 2.07807 2.12795 2.16063 2.01385 2.10871 2.16063 2.01385 2.10871 2.07684 2.11015 2.09619 2.07684 2.11015 2.09619 2.14778 2.02136 2.11405 2.14778 2.02136 2.11405 3.14133 -0.00013 0.00004 -3.14145 3.14133 -0.00012 0.00003 -3.14145 3.14157 -0.00017 0.00007 3.14155 3.14158 -0.00017 0.00006 3.14154 -0.00004 3.14148 0.00008 3.14159 -0.00004 3.14150 0.00008 -3.14158 -3.14152 0.00020 0.00019 -3.14127 -3.14071 0.00100 0.00100 -3.14048 -3.14082 0.00088 0.00089 -3.14059 -3.14150 0.00013 -0.00001 -3.14157 3.14149 -0.00003 0.00001 -3.14151 -3.14150 0.00014 -0.00001 -3.14156 3.14149 -0.00005 0.00000 -3.14153 0.00005 -3.14147 -3.14159 0.00008 0.00005 -3.14147 -3.14158 0.00009 -0.00008 -3.14159 3.14143 -0.00008 -0.00009 3.14158 3.14143 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000023 0.001881 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229333e-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 4 4 5 5 6 6 7 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 7 9 8 10 7 10 8 9 15 19 16 20 8 11 12 13 15 14 16 17 21 18 22 23 24 19 25 20 26 27 28 1.7936 1.8745 1.7936 1.8745 1.3689 1.337 1.3689 1.337 1.3603 1.3673 1.3603 1.3673 1.4113 1.4596 1.4596 1.425 1.4245 1.425 1.4245 1.4068 1.094 1.4068 1.094 1.0977 1.0977 1.416 1.0942 1.416 1.0942 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 7 8 15 16 1 1 3 2 2 4 1 1 4 2 2 3 9 9 13 10 10 14 11 11 17 12 12 18 5 5 11 6 6 12 13 13 19 14 14 20 5 5 17 6 6 18 1 2 3 4 5 6 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 18 18 18 19 19 19 20 20 20 9 10 10 9 19 20 3 8 8 4 7 7 4 11 11 3 12 12 13 15 15 14 16 16 17 21 21 18 22 22 11 23 23 12 24 24 19 25 25 20 26 26 17 27 27 18 28 28 86.4278 86.4279 111.0811 111.0811 117.5142 117.5142 131.8363 110.1663 117.9974 131.8363 110.1663 117.9974 114.3273 121.0099 124.6628 114.3273 121.0099 124.6628 119.6709 122.7017 117.6274 119.6709 122.7017 117.6274 119.0174 119.066 121.9165 119.0174 119.0661 121.9165 123.7927 115.3862 120.8211 123.7926 115.3862 120.8211 118.9911 120.9016 120.1072 118.9911 120.9017 120.1072 123.0572 115.8146 121.1282 123.0572 115.8146 121.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 9 9 7 7 10 10 8 8 10 10 7 7 9 9 8 8 19 19 15 15 20 20 16 16 1 1 3 3 1 1 4 4 2 2 3 3 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 21 21 12 12 22 22 13 13 25 25 14 14 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 7 7 9 9 8 8 10 10 7 7 10 10 8 8 9 9 15 15 19 19 16 16 20 20 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 8 4 11 4 7 3 12 1 8 2 12 2 7 1 11 11 23 17 27 12 24 18 28 2 4 2 4 13 15 13 15 14 16 14 16 17 21 17 21 5 23 5 23 18 22 18 22 6 24 6 24 19 25 19 25 20 26 20 26 5 27 5 27 6 28 6 180.0063 0.0011 0.0068 -180.0099 180.0063 0.0012 0.0066 -180.0099 180.0088 0.0143 -0.0127 180.0045 180.0089 0.0143 -0.0128 180.0046 0.0067 180.0084 -0.0001 180.01 0.0075 180.0094 0.0004 -179.9897 -180.0047 -0.0089 -0.0091 -180.0133 -179.9636 0.0363 0.018 -179.9821 -179.9731 0.0264 0.0086 -179.9919 -179.9945 0.0047 0.0056 -179.9953 179.9906 -0.0112 -0.0095 -180.0113 -179.9942 0.0049 0.0064 -179.9946 179.9896 -0.0124 -0.0109 -180.0129 0.0003 -179.998 -179.9988 0.003 0.0007 -179.9979 -179.9983 0.003 -0.0033 -180.0139 179.995 -0.0157 -0.0044 179.9852 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.3065999999998 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.125922 0.000000 2.856550 2.638509 0.000000 2.638464 2.856558 3.635877 0.000000 4.492699 7.630491 7.266819 4.866528 0.000000 7.629707 4.493262 4.865825 7.266817 11.756999 0.000000 1.721251 2.558510 1.382680 2.386422 5.958395 5.947955 0.000000 2.558486 1.721278 2.386459 1.382650 5.948478 5.958381 1.412111 0.000000 1.798738 3.915191 3.860774 1.325347 3.750746 8.114510 2.478119 2.215467 0.000000 3.915101 1.798773 1.325283 3.860721 8.114794 3.750645 2.215408 2.478096 4.483742 0.000000 2.805586 5.282626 5.265430 2.480092 2.427707 9.552610 3.888476 3.625247 1.450471 5.934102 0.000000 5.282661 2.805350 2.480198 5.265291 9.552964 2.427675 3.625272 3.888374 5.934102 1.450476 7.384487 0.000000 4.051469 5.819380 6.270455 3.012738 2.811475 10.262465 4.899623 4.331925 2.478985 6.760555 1.408486 8.188885 0.000000 5.820579 4.049953 3.014223 6.269872 10.263197 2.811512 4.332682 4.899165 6.760749 2.479016 8.189151 1.408448 9.053309 0.000000 3.174907 6.367130 5.919156 3.696601 1.354799 10.420802 4.614883 4.669194 2.499039 6.773800 1.414319 8.207576 2.423476 8.921140 0.000000 6.366109 3.176005 3.695584 5.919286 10.420726 1.354792 4.668495 4.614981 6.773488 2.498922 8.207190 1.414319 8.920422 2.423507 9.090021 0.000000 5.166090 7.205790 7.581756 4.386863 2.424750 11.648283 6.204629 5.710231 3.749656 8.131596 2.419176 9.566685 1.394922 10.408708 2.761869 10.303332 0.000000 7.206856 5.164705 4.387984 7.581177 11.649023 2.424770 5.710851 6.204187 8.131750 3.749660 9.566906 2.419118 10.408607 1.394939 10.304059 2.761881 11.773255 0.000000 5.308622 7.976906 7.978598 5.123740 1.359202 12.301956 6.616698 6.365290 4.212262 8.695350 2.761943 10.145792 2.410516 10.920842 2.331883 10.952630 1.404913 12.305842 0.000000 7.977022 5.308092 5.123895 7.978262 12.302321 1.359210 6.365316 6.616433 8.695263 4.212193 10.145703 2.761872 10.920383 2.410528 10.953028 2.331873 12.305427 1.404910 12.907284 0.000000 4.378664 5.344704 6.185126 2.758904 3.905178 9.829564 4.871900 4.062122 2.700880 6.483684 2.171286 7.860851 1.093757 8.776543 3.419967 8.509320 2.169386 10.091235 3.412092 10.530047 0.000000 5.346931 4.376515 2.761603 6.184321 9.830620 3.905192 4.063527 4.871278 6.484106 2.700966 7.861407 2.171251 8.776889 1.093734 8.510323 3.419974 10.091724 2.169396 10.530879 3.412089 8.578085 0.000000 2.836304 6.398256 5.565307 4.009475 2.081286 10.155559 4.381571 4.717660 2.767708 6.542576 2.201516 7.929208 3.436195 8.564301 1.098546 8.857190 3.859261 9.930274 3.303994 10.623193 4.353458 8.116318 0.000000 6.396130 2.838961 4.007458 5.565677 10.154927 2.081381 4.716186 4.381815 6.541867 2.767393 7.928364 2.201442 8.563137 3.436160 8.856666 1.098544 9.929052 3.859276 10.622251 3.304054 8.114937 4.353373 8.691892 0.000000 6.133833 7.813790 8.420944 5.088803 3.401905 12.298637 7.055798 6.433708 4.638281 8.874683 3.413405 10.285750 2.163176 11.156437 3.849895 10.965486 1.088498 12.501032 2.170364 12.990529 2.510695 10.871395 4.946694 10.550304 0.000000 7.815478 6.132005 5.090429 8.420194 12.299643 3.401923 6.434671 7.055242 8.874978 4.638315 10.286161 3.413351 11.156534 2.163188 10.966442 3.849907 12.501270 1.088498 12.991211 2.170365 10.871072 2.510717 10.551740 4.946711 13.243524 0.000000 6.350485 9.064684 9.057661 6.209156 2.086907 13.396416 7.701661 7.460993 5.308344 9.790672 3.858368 11.241116 3.417862 12.005383 3.303871 12.046386 2.187946 13.392400 1.097226 14.002803 4.340153 11.596523 4.164322 11.704554 2.530006 14.066143 0.000000 9.064811 6.349944 6.209309 9.057305 13.396795 2.086908 7.461019 7.701384 9.790577 5.308277 11.241014 3.858300 12.004879 3.417874 12.046799 3.303860 13.391938 2.187939 14.002785 1.097230 11.595624 4.340153 11.705536 4.164411 14.065388 2.529999 15.098501 0.000000 1.3611308 0.1095708 0.1033609 -14.01466 -9.99525 -9.99524 -9.98335 -9.98305 -9.95705 -9.95704 -9.95312 -9.95310 -9.95241 -9.95240 -9.94048 -9.94044 -9.93261 -9.93259 -7.75110 -7.75109 -5.77253 -5.77252 -5.76784 -5.76783 -5.76247 -5.76247 -0.95069 -0.91420 -0.88762 -0.88695 -0.79154 -0.77664 -0.76141 -0.75794 -0.73277 -0.72444 -0.67560 -0.62973 -0.59789 -0.59429 -0.59035 -0.56347 -0.54340 -0.53096 -0.49652 -0.48133 -0.47374 -0.45893 -0.45589 -0.44039 -0.43214 -0.42447 -0.41096 -0.40842 -0.39798 -0.38735 -0.37661 -0.37368 -0.37347 -0.35674 -0.35464 -0.34578 -0.32915 -0.30898 -0.29379 -0.27846 -0.27208 -0.27202 -0.26147 -0.25315 -0.24795 -0.22104 -0.21537 -0.21317 -0.11713 -0.08664 -0.07661 -0.07438 -0.04738 -0.02556 -0.02380 0.00134 0.00230 0.02717 0.04861 0.07574 0.08126 0.08881 0.09483 0.12139 0.12162 0.12502 0.13034 0.13676 0.14132 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7.845258 1.094001 8.899420 3.430737 8.396714 2.191658 10.218382 3.440026 10.558051 0.000000 5.178779 4.566900 2.590630 6.192518 9.749609 3.938787 3.943349 4.893569 6.443662 2.697152 7.845260 2.177688 8.899421 1.094001 8.396718 3.430737 10.218384 2.191658 10.558054 3.440026 8.775099 0.000000 2.765873 6.632600 5.657520 4.125073 2.082258 10.497533 4.475225 4.840917 2.790139 6.706387 2.199203 8.088203 3.445805 8.513993 1.097716 9.221438 3.865146 9.911837 3.305074 10.786467 4.356945 7.873026 0.000000 6.632600 2.765870 4.125073 5.657517 10.497531 2.082258 4.840917 4.475223 6.706386 2.790139 8.088201 2.199203 8.513989 3.445805 9.221436 1.097716 9.911833 3.865145 10.786464 3.305074 7.873021 4.356945 9.215886 0.000000 6.344995 7.720451 8.489814 5.016941 3.424436 12.289430 7.135141 6.385512 4.670956 8.897502 3.442387 10.326101 2.181177 11.306059 3.861620 10.933921 1.094195 12.657386 2.181015 13.066651 2.547169 11.077106 4.957958 10.419888 0.000000 7.720453 6.344993 5.016942 8.489814 12.289433 3.424436 6.385513 7.135141 8.897504 4.670956 10.326102 3.442387 11.306060 2.181178 10.933925 3.861620 12.657388 1.094195 13.066654 2.181015 11.077106 2.547170 10.419893 4.957957 13.467678 0.000000 6.486572 9.100832 9.149065 6.211094 2.091424 13.543236 7.797242 7.478265 5.338630 9.875164 3.879241 11.334299 3.435019 12.075662 3.304853 12.189222 2.192946 13.477171 1.095471 14.118449 4.365773 11.626128 4.168131 11.866698 2.531222 14.142409 0.000000 9.100833 6.486570 6.211094 9.149063 13.543237 2.091424 7.478265 7.797242 9.875164 5.338629 11.334298 3.879241 12.075660 3.435019 12.189224 3.304853 13.477170 2.192946 14.118449 1.095471 11.626125 4.365773 11.866701 4.168131 14.142406 2.531221 15.213521 0.000000 1.2761293 0.1086556 0.1001301 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= 210 210 210 210 210 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 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= 10440 NPrTT= 53092 LenC2= 8270 LenP2D= 26000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1551.96033987379 -1551.93680086753 0.023539006260 -1552.14696381442 -0.210162946890 -1552.17338358422 -0.026419769801 -1552.21455430037 -0.041170716152 -1552.21748558277 -0.002931282395 -1552.21761437382 -0.000128791052 -1552.21764746075 -0.000033086929 -1552.21765132993 -0.000003869177 -1552.21776382581 -0.000112495881 -1552.21776388746 -0.000000061651 -1552.21776384207 0.000000045385 -1552.21776410617 -0.000000264094 -1552.21776411793 -0.000000011763 -1552.21776411856 -0.000000000626 -1552.21776411864 -0.000000000083 -1552.21776411866 -0.000000000023 -1552.21776411865 0.000000000010 -1552.21776412 18 1.547411511564e+03 -6.786874528081e+03 2.118460357910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06715704e-03 -4.98521147e-04 9.58976172e-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 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017528855 0.045791272 -0.000678916 0.017522497 -0.045771645 -0.000483967 -0.013278304 0.013137672 0.001719303 0.013259711 -0.013110970 0.001755678 -0.004777279 0.008063858 -0.004732296 0.004786020 -0.008055788 -0.004735270 0.024267724 -0.011246242 -0.000270455 -0.024262787 0.011233573 -0.000327650 -0.003573162 -0.003370438 -0.000509528 0.003562570 0.003326098 -0.000536946 0.004905200 0.000488540 -0.001905735 -0.004887245 -0.000480765 -0.001921828 0.004636857 -0.009763145 0.003842694 -0.004618280 0.009752297 0.003827061 -0.003736621 0.003865561 -0.000497569 0.003714869 -0.003864513 -0.000494697 -0.006216043 -0.005150742 0.001927495 0.006222747 0.005155161 0.001929489 -0.006808499 0.002741329 -0.001475913 0.006804503 -0.002750111 -0.001475983 0.001489237 0.000500253 0.000025813 -0.001490300 -0.000484953 0.000036630 0.000627769 -0.001531378 0.000449288 -0.000622807 0.001527564 0.000456128 -0.002526561 -0.002441238 0.001696164 0.002528933 0.002437182 0.001698538 0.001070001 -0.000085700 0.000341392 -0.001071893 0.000087270 0.000341082 0.045791272 0.009685051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1552.23245655163 -1552.23248667102 -0.000030119391 -1552.23248644572 0.000000225307 -1552.23248692650 -0.000000480784 -1552.23248703081 -0.000000104310 -1552.23248703888 -0.000000008070 -1552.23248703903 -0.000000000151 -1552.23248703900 0.000000000035 -1552.23248703905 -0.000000000053 -1552.23248704 9 1.546605970912e+03 -6.745505134231e+03 2.098306998742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.149043 -88.149043 -14.045267 -14.045264 -14.017558 -14.017558 -10.003225 -10.003224 -9.990402 -9.990098 -9.958871 -9.958868 -9.956553 -9.956545 -9.954687 -9.954685 -9.941981 -9.941977 -9.935391 -9.935389 -7.749759 -7.749757 -5.771446 -5.771442 -5.767529 -5.767526 -5.761009 -5.761008 -0.942697 -0.909667 -0.883934 -0.883397 -0.776362 -0.772131 -0.754333 -0.743757 -0.728298 -0.719742 -0.672094 -0.629342 -0.596344 -0.592885 -0.590064 -0.563717 -0.545393 -0.519117 -0.493514 -0.478663 -0.468141 -0.460330 -0.451381 -0.429889 -0.426580 -0.420230 -0.407846 -0.407155 -0.394841 -0.390118 -0.375152 -0.373351 -0.373262 -0.356596 -0.353664 -0.345648 -0.329783 -0.302516 -0.298167 -0.276757 -0.276362 -0.270860 -0.258922 -0.253101 -0.251572 -0.218595 -0.218458 -0.213833 -0.128426 -0.094407 -0.077631 -0.075108 -0.053062 -0.040651 -0.027196 -0.021971 -0.000974 0.007814 0.023530 0.076797 0.078619 0.088723 0.095332 0.116991 0.118154 0.123427 0.129599 0.135342 0.139818 0.154147 0.165427 0.173248 0.187567 0.190590 0.193522 0.203105 0.210781 0.224652 0.237382 0.238318 0.241746 0.247627 0.253930 0.254124 0.262875 0.276419 0.286438 0.297849 0.302774 0.309930 0.310460 0.316767 0.317100 0.324986 0.325598 0.333840 0.340453 0.350338 0.355067 0.365033 0.365039 0.367035 0.374553 0.376221 0.382211 0.385146 0.386970 0.390067 0.401515 0.405147 0.408659 0.423693 0.427162 0.429828 0.433098 0.445081 0.461803 0.470130 0.473455 0.509775 0.509945 0.544237 0.551452 0.556205 0.561983 0.568324 0.574100 0.582166 0.586481 0.590408 0.604055 0.613102 0.620049 0.622030 0.629863 0.630535 0.635944 0.636236 0.652493 0.662299 0.666169 0.676315 0.680880 0.705856 0.811772 0.833769 0.841060 0.853994 0.878827 0.880152 0.907537 0.910053 0.921848 0.922744 0.930318 0.955642 0.969482 0.981120 1.007690 1.036860 1.042475 1.085207 1.112093 1.121622 1.137531 1.166033 1.208573 1.209726 1.268258 1.272859 1.349358 1.353612 1.426227 1.451025 1.466766 1.507393 5.062809 5.068405 5.090200 5.117202 5.206070 5.242520 7.491853 7.502917 22.289312 22.378821 22.383406 22.461404 22.461488 22.553546 22.554786 22.586262 22.592026 22.596649 22.655069 22.660013 22.707910 22.709546 31.494606 31.497128 31.510143 31.529435 191.770573 191.777996 121.095826 121.095837 22.045391 22.045785 22.046434 22.046457 15.954336 15.954463 15.953210 15.952545 15.953837 15.954171 15.952953 15.953830 15.955652 15.955847 15.954085 15.954590 15.954776 15.954925 18.393348 18.393362 17.455580 17.455756 17.460560 17.460663 17.471687 17.471717 1.819718 1.928847 1.830284 1.841184 2.007900 1.726228 1.862412 2.260363 1.673789 1.712309 1.962176 1.751153 1.533042 1.788510 1.632255 1.820518 1.776460 1.595737 1.165905 1.231655 1.541980 1.520094 1.606137 1.489900 1.131667 1.666835 1.985952 1.405855 1.591257 1.084683 1.087104 1.337127 1.335095 1.626275 1.291623 1.514075 1.923121 1.642357 1.263774 1.979304 1.330614 1.210954 1.313661 1.941541 2.030844 1.892157 1.891461 1.449471 1.671685 1.732761 1.593011 1.593872 2.218719 1.718605 2.197851 1.824601 2.703654 1.978360 2.629538 1.864146 1.884547 1.262914 1.208212 1.373225 1.375954 1.356986 1.279612 1.599322 1.484638 1.396500 1.355646 1.499065 1.182560 1.636339 1.741735 1.665827 1.344127 1.393528 1.361047 1.434545 1.336115 1.524272 1.249214 1.192146 1.316229 1.841329 1.328843 1.682470 1.316064 1.644791 1.361435 2.335681 1.350949 1.713669 1.632844 1.535480 1.838659 1.405575 2.454893 2.299005 2.176399 1.976024 1.480100 1.490426 2.013023 2.574441 2.514408 1.655884 2.139445 1.498874 2.655309 2.312696 2.988909 2.934965 2.273382 1.532981 3.072604 1.501670 2.454864 2.507973 2.312837 2.573550 2.287398 2.575781 1.847283 2.668828 2.677993 2.287950 2.510861 2.063217 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22725 0.97931 1.00533 1.09882 0.86753 1.79021 1.79697 1.80687 0.21148 0.21036 0.20933 0.60070 0.68909 0.80877 0.29702 0.52034 0.84202 0.74110 1.22725 0.97931 1.00533 1.09882 0.86753 1.79021 1.79697 1.80687 0.21148 0.21036 0.20933 0.60070 0.68909 0.80877 0.29702 0.52034 0.84202 1.15971 0.83033 0.88340 0.74764 0.94450 1.10321 0.88831 -0.04380 0.17907 0.27356 1.15971 0.83033 0.88340 0.74764 0.94450 1.10321 0.88831 -0.04380 0.17907 0.27356 1.15981 0.83029 0.89473 0.74527 0.99002 1.10936 0.81096 -0.01449 0.18390 0.28478 1.15981 0.83029 0.89473 0.74527 0.99001 1.10936 0.81096 -0.01449 0.18390 0.28478 1.17430 0.81410 0.75854 0.47477 0.86809 0.86904 0.87087 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0.000004666 0.000003718 -0.000001267 -0.000004674 -0.000003729 -0.000001299 -0.000000978 0.000006210 -0.000005877 0.000000938 -0.000006288 -0.000005878 -0.000003237 -0.000001536 -0.000001930 0.000003202 0.000001581 -0.000002036 0.000001508 -0.000002945 0.000007874 -0.000001526 0.000002927 0.000007844 288.3065999999998 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000234447 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.3065999999998 0 1 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21213.inp" -scrdir="/scratch/" chk=000234447-Freq.chk nprocshared=4 mem=3GB #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 000234447 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000059 0.002320 0.000685 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.875551e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.3596327411 232 536 232 76 76 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 0 288.3065999999998 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283725 0.000000 2.892459 2.714089 0.000000 2.714092 2.892459 3.621453 0.000000 4.570973 7.768467 7.369035 4.931785 0.000000 7.768467 4.570970 4.931786 7.369033 12.005641 0.000000 1.793606 2.637035 1.368912 2.383143 6.065128 6.023104 0.000000 2.637037 1.793605 2.383142 1.368913 6.023104 6.065126 1.411262 0.000000 1.874489 3.994454 3.881237 1.337042 3.792430 8.244962 2.512325 2.231206 0.000000 3.994455 1.874486 1.337042 3.881236 8.244963 3.792430 2.231205 2.512324 4.537449 0.000000 2.909165 5.338645 5.311187 2.477495 2.456655 9.686164 3.946149 3.634963 1.459600 5.996082 0.000000 5.338646 2.909163 2.477495 5.311186 9.686165 2.456654 3.634964 3.946149 5.996083 1.459601 7.455095 0.000000 4.230151 5.759889 6.314694 2.928727 2.844966 10.289276 4.956348 4.280863 2.494074 6.780055 1.425034 8.225196 0.000000 5.759889 4.230148 2.928727 6.314693 10.289278 2.844967 4.280862 4.956347 6.780056 2.494073 8.225195 1.425033 9.153725 0.000000 3.220847 6.524946 6.009187 3.771043 1.360315 10.676651 4.711292 4.751124 2.531054 6.903739 1.424491 8.338686 2.437734 8.928966 0.000000 6.524945 3.220843 3.771041 6.009184 10.676650 1.360316 4.751123 4.711290 6.903737 2.531053 8.338683 1.424490 8.928963 2.437734 9.356667 0.000000 5.346987 7.162571 7.648016 4.333918 2.446807 11.696083 6.280828 5.680191 3.775056 8.170722 2.440250 9.620392 1.406827 10.518256 2.768199 10.335772 0.000000 7.162572 5.346984 4.333919 7.648016 11.696086 2.446806 5.680191 6.280828 8.170724 3.775056 9.620392 2.440250 10.518256 1.406828 10.335776 2.768199 11.892648 0.000000 5.444625 8.020991 8.065730 5.128991 1.367297 12.450031 6.710082 6.385587 4.243963 8.779981 2.784400 10.239210 2.432149 10.990226 2.332046 11.096856 1.416029 12.390218 0.000000 8.020991 5.444621 5.128991 8.065727 12.450031 1.367296 6.385586 6.710079 8.779980 4.243962 10.239208 2.784398 10.990224 2.432149 11.096858 2.332046 12.390215 1.416028 13.023445 0.000000 4.566903 5.178777 6.192517 2.590630 3.938787 9.749606 4.893568 3.943349 2.697151 6.443661 2.177688 7.845258 1.094000 8.899419 3.430737 8.396714 2.191657 10.218382 3.440026 10.558050 0.000000 5.178778 4.566900 2.590630 6.192518 9.749609 3.938788 3.943349 4.893568 6.443662 2.697151 7.845259 2.177688 8.899421 1.094000 8.396718 3.430737 10.218383 2.191658 10.558054 3.440026 8.775098 0.000000 2.765873 6.632600 5.657520 4.125074 2.082258 10.497534 4.475225 4.840918 2.790139 6.706388 2.199203 8.088203 3.445805 8.513993 1.097716 9.221437 3.865146 9.911837 3.305074 10.786466 4.356944 7.873025 0.000000 6.632600 2.765871 4.125073 5.657517 10.497532 2.082258 4.840917 4.475223 6.706386 2.790139 8.088201 2.199203 8.513990 3.445806 9.221437 1.097716 9.911833 3.865146 10.786465 3.305073 7.873021 4.356945 9.215887 0.000000 6.344996 7.720451 8.489814 5.016942 3.424437 12.289430 7.135141 6.385513 4.670956 8.897503 3.442388 10.326101 2.181177 11.306059 3.861621 10.933921 1.094195 12.657387 2.181016 13.066651 2.547169 11.077106 4.957958 10.419888 0.000000 7.720452 6.344993 5.016942 8.489814 12.289434 3.424436 6.385513 7.135141 8.897505 4.670956 10.326102 3.442387 11.306060 2.181178 10.933926 3.861621 12.657388 1.094194 13.066655 2.181016 11.077106 2.547170 10.419893 4.957958 13.467678 0.000000 6.486573 9.100832 9.149065 6.211094 2.091424 13.543236 7.797243 7.478265 5.338629 9.875164 3.879241 11.334299 3.435019 12.075661 3.304853 12.189222 2.192947 13.477172 1.095471 14.118449 4.365773 11.626127 4.168131 11.866699 2.531223 14.142409 0.000000 9.100832 6.486570 6.211094 9.149063 13.543237 2.091424 7.478265 7.797241 9.875164 5.338629 11.334298 3.879240 12.075660 3.435020 12.189224 3.304854 13.477170 2.192945 14.118450 1.095472 11.626125 4.365773 11.866701 4.168131 14.142406 2.531221 15.213520 0.000000 C14H8N4S2 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 0 288.3065999999998 AuxInfo=1/0/N:17,18,13,14,19,20,15,16,11,12,9,10,8,7,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:28SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s3;s2s4s7;s1s4;s2s3;s9;s10;s11;s12;s5s11;s6s12;s13;s14;s5s17;s6s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2761290 0.1086557 0.1001301 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= 10440 NPrTT= 53092 LenC2= 8270 LenP2D= 26000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1551.97816523145 -1551.92120333188 0.056961899574 -1552.15451563908 -0.233312307204 -1552.14468031149 0.009835327591 -1552.22760264421 -0.082922332719 -1552.23216097168 -0.004558327474 -1552.23246158779 -0.000300616104 -1552.23249903304 -0.000037445251 -1552.23250749016 -0.000008457123 -1552.23249846811 0.000009022054 -1552.23249843565 0.000000032453 -1552.23249855481 -0.000000119156 -1552.23249874463 -0.000000189823 -1552.23249876895 -0.000000024314 -1552.23249876936 -0.000000000417 -1552.23249876951 -0.000000000149 -1552.23249876952 -0.000000000007 -1552.23249877 17 1.546605925939e+03 -6.745505001506e+03 2.098306944056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603170. 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= 27028 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= 1.36D-14 1.15D-09 XBig12= 2.16D+03 4.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 3.67D+02 6.19D+00. 84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 2.31D+00 1.90D-01. 84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 3.60D-03 6.62D-03. 79 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 1.12D-06 1.16D-04. 26 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.77D-10 1.79D-06. 2 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 1.36D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.018 9.625 197.553 0.000 0.000 75.620 1020.906 8.284 530.893 0.002 0.004 114.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649.400S 2017-12-18T16:05:26.000+01:00 -88.14904 -88.14904 -14.04527 -14.04526 -14.01756 -14.01756 -10.00322 -10.00322 -9.99040 -9.99010 -9.95887 -9.95887 -9.95655 -9.95655 -9.95469 -9.95468 -9.94198 -9.94198 -9.93539 -9.93539 -7.74976 -7.74976 -5.77145 -5.77144 -5.76753 -5.76753 -5.76101 -5.76101 -0.94270 -0.90967 -0.88394 -0.88340 -0.77636 -0.77213 -0.75433 -0.74376 -0.72830 -0.71974 -0.67209 -0.62934 -0.59634 -0.59288 -0.59006 -0.56372 -0.54539 -0.51912 -0.49352 -0.47866 -0.46814 -0.46033 -0.45138 -0.42989 -0.42658 -0.42023 -0.40785 -0.40715 -0.39484 -0.39012 -0.37515 -0.37335 -0.37326 -0.35660 -0.35366 -0.34565 -0.32978 -0.30252 -0.29817 -0.27676 -0.27636 -0.27086 -0.25892 -0.25310 -0.25157 -0.21860 -0.21846 -0.21383 -0.12843 -0.09441 -0.07763 -0.07511 -0.05306 -0.04065 -0.02719 -0.02197 -0.00097 0.00781 0.02353 0.07680 0.07862 0.08872 0.09533 0.11699 0.11816 0.12343 0.12960 0.13534 0.13982 0.15415 0.16543 0.17325 0.18756 0.19059 0.19352 0.20311 0.21078 0.22466 0.23738 0.23832 0.24174 0.24763 0.25393 0.25412 0.26287 0.27642 0.28644 0.29785 0.30277 0.30993 0.31046 0.31677 0.31710 0.32499 0.32560 0.33384 0.34045 0.35034 0.35507 0.36503 0.36504 0.36704 0.37455 0.37622 0.38221 0.38515 0.38697 0.39007 0.40152 0.40515 0.40866 0.42370 0.42716 0.42983 0.43310 0.44508 0.46180 0.47013 0.47346 0.50978 0.50995 0.54424 0.55146 0.55620 0.56199 0.56833 0.57410 0.58216 0.58649 0.59041 0.60406 0.61310 0.62005 0.62203 0.62986 0.63053 0.63594 0.63623 0.65250 0.66230 0.66617 0.67632 0.68088 0.70586 0.81177 0.83377 0.84106 0.85399 0.87883 0.88015 0.90754 0.91005 0.92185 0.92274 0.93031 0.95564 0.96948 0.98112 1.00769 1.03686 1.04247 1.08520 1.11209 1.12162 1.13752 1.16602 1.20857 1.20973 1.26826 1.27286 1.34935 1.35361 1.42623 1.45103 1.46677 1.50740 5.06281 5.06841 5.09021 5.11721 5.20607 5.24251 7.49185 7.50292 22.28931 22.37882 22.38341 22.46140 22.46149 22.55355 22.55479 22.58626 22.59203 22.59665 22.65507 22.66001 22.70791 22.70955 31.49461 31.49713 31.51014 31.52943 191.77057 191.77799 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 S N N N N C C C C C C C C C C C C C C H H H H H H H H 0.297506 0.297507 0.034071 0.034070 0.005371 0.005371 -0.235390 -0.235390 -0.343545 -0.343547 0.480285 0.480286 -0.293640 -0.293641 -0.447922 -0.447922 -0.179610 -0.179611 -0.339857 -0.339857 0.283791 0.283791 0.250389 0.250390 0.238141 0.238141 0.250412 0.250411 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 18 19 20 S S N N N N C C C C C C C C C C C C C C 0.297506 0.297507 0.034071 0.034070 0.005371 0.005371 -0.235390 -0.235390 -0.343545 -0.343547 0.480285 0.480286 -0.009849 -0.009849 -0.197533 -0.197533 0.058531 0.058531 -0.089446 -0.089446 0.00000 -2.01437071e-06 -2.45746180e-06 9.36950720e-04 5.28017526e+02 9.62535021e+00 1.97552712e+02 4.32236695e-04 1.90911818e-04 7.56199992e+01 -3.9115 -1.4393 -0.0019 -0.0009 0.0006 2.0002 29.4785 30.7386 39.6793 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 29.4785 30.7386 39.6792 62.5572 88.1801 124.4962 157.1108 196.1358 205.0851 225.3290 273.9777 307.5560 320.6091 345.4302 381.4071 385.9387 439.4126 443.7165 457.5915 482.7287 581.2549 582.3913 599.4079 615.3041 618.0304 618.1155 658.6773 676.7406 678.4650 711.0310 711.4313 773.2952 823.1896 823.5303 832.5879 905.0980 911.1620 911.2606 952.4623 952.4757 956.9398 1000.7931 1000.9008 1001.3672 1001.3827 1030.0088 1030.1034 1108.6463 1110.3198 1178.5473 1191.6185 1211.0789 1222.8938 1282.2265 1311.4978 1312.8133 1335.1103 1336.4157 1361.1334 1383.2780 1398.7591 1400.7950 1439.6889 1446.0303 1490.2496 1502.2621 1541.0416 1541.7118 1578.0442 1579.9744 3112.6723 3112.7595 3139.8608 3139.8694 3159.0322 3159.0704 3177.3264 3177.3630 5.2675 6.1145 7.0352 6.8159 6.3320 6.9233 5.1012 15.1159 7.6261 4.9510 7.1216 10.7489 5.4285 9.0590 3.0436 3.3466 28.6384 5.7967 13.2534 5.7156 9.9433 7.1487 9.5455 8.8158 10.3777 8.5591 8.9388 8.2745 11.6167 1.8826 1.8867 11.2650 1.6112 1.6165 10.1143 9.6013 1.4670 1.4660 1.4676 1.4672 11.2501 3.9483 3.9748 1.3755 1.3761 2.9488 2.8508 1.7059 1.6484 2.2467 1.6483 1.6981 2.5190 9.0079 11.6099 10.5888 1.3992 1.3212 4.3662 8.3411 2.1969 2.1599 2.3901 2.3208 5.1041 6.6639 5.3980 5.4822 5.8152 5.8404 1.0909 1.0909 1.0888 1.0888 1.0923 1.0923 1.0998 1.0998 0.0027 0.0034 0.0065 0.0157 0.0290 0.0632 0.0742 0.3426 0.1890 0.1481 0.3150 0.5991 0.3288 0.6369 0.2609 0.2937 3.2579 0.6724 1.6351 0.7847 1.9793 1.4286 2.0207 1.9665 2.3355 1.9267 2.2849 2.2327 3.1506 0.5608 0.5626 3.9689 0.6433 0.6459 4.1309 4.6342 0.7176 0.7172 0.7844 0.7842 6.0698 2.3300 2.3461 0.8127 0.8130 1.8432 1.7823 1.2353 1.1973 1.8386 1.3790 1.4674 2.2195 8.7258 11.7656 10.7523 1.4694 1.3903 4.7660 9.4036 2.5325 2.4970 2.9188 2.8592 6.6786 8.8607 7.5529 7.6774 8.5320 8.5900 6.2271 6.2274 6.3243 6.3243 6.4226 6.4226 6.5417 6.5419 3.8092 1.4265 0.0000 1.2445 0.0000 0.0000 0.0163 2.6953 0.0000 0.0000 15.7099 2.5296 2.0199 0.0000 0.0000 3.7559 0.0000 0.0000 1.3018 0.0470 0.0000 0.0000 8.6278 0.0000 13.0127 2.0968 0.0000 34.8327 0.0002 0.0001 74.3491 0.0000 78.7389 0.0000 15.6070 0.0000 0.0000 5.3285 0.0258 2.7395 38.6903 0.0008 35.0416 1.8790 0.0006 10.9229 0.0002 27.8590 0.0000 17.1850 0.0000 14.5121 0.0000 0.0000 9.1554 0.0000 37.4051 0.0000 21.5463 0.0000 0.0000 72.1279 0.0000 117.7202 0.0000 15.7185 0.0001 18.2467 0.0000 6.1437 39.4222 0.0003 5.9718 1.0261 36.7166 0.0203 35.3115 0.0016 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 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