Gaussian 09 GINC-KIMIK2068 CBGUSER 000201898 EM64L-G09RevD.01 8-Nov-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 178.18939999999992 0 1 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8235.inp" -scrdir="/scratch/" chk=000201898.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 000201898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 14 12 12 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 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 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 10 30 5 7 20 4 5 14 15 6 16 17 18 19 8 9 10 21 22 11 23 12 24 25 26 13 27 13 28 29 1.8174 1.349 1.4964 1.4981 1.0263 1.5356 1.5366 1.1101 1.1072 1.5053 1.1095 1.1088 1.1115 1.1133 1.4032 1.4037 1.5266 1.1139 1.1132 1.3976 1.0877 1.397 1.0881 1.1081 1.1079 1.3983 1.0887 1.3987 1.0888 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 10 5 5 7 4 4 4 5 5 14 3 3 3 6 6 16 2 2 2 3 3 18 4 4 8 2 2 2 10 10 21 6 6 11 6 6 12 1 1 1 7 7 25 8 8 13 9 9 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 30 7 20 20 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 8 9 9 10 21 22 21 22 22 11 23 23 12 24 24 7 25 26 25 26 26 13 27 27 13 28 28 12 29 29 99.6952 111.648 109.6893 109.6001 111.0791 109.9611 109.8131 109.6853 110.6123 105.5454 110.595 110.039 110.157 110.2008 110.501 105.2218 109.1153 113.1799 107.6159 110.2234 109.907 106.717 120.3069 120.1619 119.5303 108.1615 107.8997 113.1713 110.4227 110.6454 106.5034 120.1107 120.0676 119.8217 120.1201 119.9772 119.9025 109.7563 106.7445 111.1997 111.8465 111.1029 106.0701 120.2464 119.8193 119.9343 120.2387 119.8341 119.9273 119.7534 120.1345 120.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 30 30 30 7 7 7 20 20 20 5 5 5 20 20 20 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 6 6 23 23 6 6 24 24 8 8 27 27 9 9 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 25 26 3 18 19 3 18 19 10 21 22 10 21 22 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 8 9 8 9 8 9 11 23 11 23 12 24 12 24 1 25 26 1 25 26 1 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 73.0913 -165.512 -50.2508 174.8761 51.7569 -65.9053 53.1845 -69.9346 172.4031 175.9729 56.5093 -61.0687 -62.2841 178.2524 60.6744 178.8815 -59.132 56.437 -59.5121 62.4743 178.0434 56.2049 178.1913 -66.2396 174.9916 -60.1441 57.2063 53.2242 178.0886 -64.5611 -62.7946 62.0697 179.4201 -94.56 85.0965 143.5487 -36.7949 27.6833 -152.6603 179.8769 -0.0644 0.2183 -179.7231 -179.8569 -0.0084 -0.1978 179.6508 -178.0562 63.6625 -54.6572 -60.1967 -178.478 63.2023 57.4631 -60.8182 -179.1379 -0.0877 179.92 179.8537 -0.1385 0.0466 -179.9686 -179.8021 0.1828 -0.0646 179.9586 179.9276 -0.0492 0.0852 -179.938 -179.8997 0.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33219 LenC2= 5842 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.05D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00294 0.00343 0.00358 0.00407 0.00419 0.00696 0.01501 0.01518 0.02050 0.02080 0.02084 0.02105 0.02108 0.02113 0.02117 0.02119 0.03481 0.04114 0.04138 0.04277 0.04588 0.04799 0.05166 0.05428 0.05505 0.05573 0.08269 0.08661 0.08953 0.09287 0.11498 0.11794 0.12151 0.12414 0.12616 0.12819 0.13782 0.15991 0.16000 0.16000 0.16000 0.16007 0.17007 0.20011 0.20601 0.21952 0.21996 0.21999 0.22030 0.22063 0.22514 0.23451 0.24387 0.24997 0.26019 0.28816 0.28966 0.29761 0.31813 0.32219 0.32265 0.32300 0.32393 0.32518 0.32626 0.32648 0.32685 0.32739 0.32853 0.32912 0.34882 0.34959 0.35007 0.35055 0.35140 0.35343 0.41619 0.41655 0.43420 0.45251 0.45804 0.45917 0.47980 RFO step: Lambda=-2.50255577D-07. 1 2 0.00092157 0.00000078 0.00000341 0.00000339 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 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 A52 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 D69 D70 D71 D72 3.58685 2.61986 2.79636 2.79427 1.94693 2.93573 2.91143 2.09036 2.09716 2.87603 2.09434 2.09358 2.11784 2.09552 2.68111 2.68225 2.90542 2.09407 2.11109 2.67151 2.07401 2.66982 2.07407 2.08683 2.08052 2.67200 2.07138 2.67316 2.07132 2.07079 1.67790 2.01233 1.94116 1.94692 1.96271 1.91956 1.90124 1.90109 1.91597 1.86051 1.96146 1.89400 1.90119 1.91953 1.92011 1.86479 1.93550 1.96976 1.88250 1.90607 1.90864 1.85900 2.11191 2.10566 2.06514 1.91671 1.88066 1.98931 1.90741 1.90652 1.86111 2.11108 2.08262 2.08947 2.11149 2.08210 2.08958 1.96721 1.81068 1.90912 1.94281 1.93569 1.89330 2.09665 2.09259 2.09394 2.09646 2.09280 2.09391 2.08555 2.09881 2.09881 1.15677 -3.02269 -1.00524 -3.11875 1.01945 -1.02924 0.92573 -1.21926 3.01524 2.95812 0.88207 -1.17957 -1.08922 3.11791 1.05626 -3.13271 -1.00605 1.01806 -1.01074 1.11592 3.14004 1.02246 -3.13407 -1.10995 3.13477 -0.96702 1.06097 1.00231 -3.09949 -1.07150 -1.02877 1.15261 -3.10258 -1.64476 1.46327 2.52635 -0.64880 0.47689 -2.69827 3.10624 -0.04100 -0.00255 3.13340 -3.10696 0.04012 0.00195 -3.13416 3.09513 1.06895 -1.04080 -1.12852 3.12849 1.01874 0.90156 -1.12461 3.04882 0.00102 3.13768 -3.13490 0.00175 0.00017 -3.13689 3.13626 -0.00080 0.00115 3.13803 -3.13550 0.00138 -0.00174 -3.13862 3.13532 -0.00156 -0.00019 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00011 -0.00005 -0.00003 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00003 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 -0.00065 -0.00045 0.00000 0.00020 0.00000 -0.00007 -0.00002 0.00003 0.00002 0.00018 0.00004 0.00004 -0.00010 0.00006 0.00007 0.00006 0.00011 0.00001 -0.00006 0.00014 -0.00005 0.00014 -0.00005 -0.00001 0.00007 0.00007 0.00003 0.00006 0.00003 0.00000 0.00009 0.00013 -0.00008 -0.00017 0.00013 0.00000 0.00012 0.00004 -0.00003 -0.00029 0.00007 0.00009 0.00010 0.00009 0.00011 -0.00050 -0.00008 0.00001 0.00004 -0.00004 -0.00004 0.00012 -0.00007 -0.00002 0.00009 0.00030 -0.00010 -0.00019 0.00014 -0.00007 -0.00007 -0.00006 0.00005 0.00001 -0.00008 0.00005 0.00003 0.00010 0.00057 0.00047 -0.00005 -0.00023 -0.00085 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00070 0.00106 0.00058 -0.00021 -0.00011 -0.00028 -0.00010 0.00001 -0.00016 -0.00121 -0.00148 -0.00121 -0.00128 -0.00155 -0.00128 0.00007 0.00030 -0.00018 0.00022 0.00044 -0.00004 -0.00006 0.00017 -0.00031 0.00003 -0.00005 0.00005 -0.00009 -0.00017 -0.00007 0.00025 0.00017 0.00027 -0.00001 0.00016 -0.00023 -0.00007 0.00025 0.00041 0.00030 0.00043 0.00014 0.00027 -0.00027 -0.00045 -0.00012 -0.00030 0.00061 -0.00014 0.00112 0.00074 -0.00001 0.00125 0.00069 -0.00006 0.00120 -0.00002 -0.00005 -0.00015 -0.00018 -0.00002 0.00001 0.00015 0.00019 -0.00013 -0.00013 -0.00009 -0.00009 0.00015 0.00015 0.00011 0.00011 -0.00060 0.00028 -0.00008 -0.00012 -0.00002 -0.00014 0.00016 0.00000 0.00005 -0.00006 0.00004 0.00003 0.00005 -0.00012 -0.00005 -0.00007 0.00004 -0.00010 0.00001 -0.00006 0.00004 -0.00005 0.00003 0.00007 0.00011 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00010 0.00051 -0.00004 0.00023 0.00023 0.00004 -0.00013 -0.00003 -0.00011 -0.00002 0.00015 0.00004 0.00009 -0.00016 -0.00024 0.00012 0.00009 0.00018 -0.00005 -0.00011 -0.00002 -0.00009 -0.00004 0.00000 0.00004 -0.00010 0.00018 0.00025 -0.00014 -0.00018 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00026 0.00015 0.00026 -0.00023 -0.00025 -0.00018 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00034 -0.00038 -0.00039 0.00035 0.00030 0.00034 -0.00039 -0.00044 -0.00040 -0.00038 -0.00026 -0.00052 0.00022 0.00034 0.00008 -0.00020 -0.00027 -0.00005 -0.00005 -0.00013 0.00009 -0.00012 -0.00020 0.00002 0.00053 0.00074 0.00055 0.00034 0.00055 0.00037 0.00044 0.00065 0.00047 0.00040 0.00029 0.00035 0.00024 0.00044 0.00033 -0.00019 -0.00013 -0.00008 -0.00002 0.00013 0.00021 0.00003 0.00010 -0.00006 -0.00027 0.00027 0.00001 -0.00020 0.00034 -0.00018 -0.00039 0.00016 0.00006 0.00010 -0.00001 0.00004 0.00006 -0.00001 -0.00002 -0.00009 0.00003 -0.00005 -0.00001 -0.00010 -0.00009 0.00000 -0.00002 0.00007 -0.00124 -0.00017 -0.00008 0.00008 -0.00001 -0.00021 0.00014 0.00004 0.00007 0.00012 0.00008 0.00007 -0.00005 -0.00006 0.00002 -0.00001 0.00016 -0.00009 -0.00005 0.00008 -0.00001 0.00009 -0.00001 0.00006 0.00017 0.00005 0.00004 0.00004 0.00004 0.00003 0.00019 0.00066 -0.00009 0.00008 0.00036 0.00004 -0.00001 0.00001 -0.00014 -0.00031 0.00021 0.00014 0.00020 -0.00007 -0.00013 -0.00037 0.00001 0.00019 -0.00001 -0.00016 -0.00006 0.00003 -0.00011 -0.00002 0.00013 0.00019 0.00007 0.00006 0.00000 -0.00025 -0.00007 -0.00007 0.00004 0.00003 -0.00009 0.00004 0.00005 0.00035 0.00072 0.00073 -0.00027 -0.00048 -0.00102 -0.00001 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00036 0.00068 0.00019 0.00013 0.00019 0.00005 -0.00048 -0.00042 -0.00056 -0.00159 -0.00174 -0.00173 -0.00106 -0.00121 -0.00120 -0.00013 0.00003 -0.00024 0.00017 0.00032 0.00006 -0.00018 -0.00003 -0.00029 0.00055 0.00069 0.00060 0.00025 0.00038 0.00030 0.00069 0.00082 0.00074 0.00039 0.00044 0.00012 0.00017 0.00069 0.00075 0.00010 0.00030 0.00006 0.00025 -0.00014 -0.00024 -0.00009 -0.00019 0.00055 -0.00041 0.00139 0.00075 -0.00021 0.00159 0.00052 -0.00044 0.00136 0.00004 0.00005 -0.00015 -0.00014 0.00003 0.00000 0.00014 0.00010 -0.00010 -0.00018 -0.00011 -0.00019 0.00006 0.00014 0.00010 0.00018 3.58561 2.61969 2.79628 2.79435 1.94691 2.93551 2.91157 2.09040 2.09723 2.87615 2.09442 2.09365 2.11779 2.09546 2.68113 2.68224 2.90558 2.09398 2.11104 2.67160 2.07400 2.66992 2.07405 2.08689 2.08070 2.67204 2.07142 2.67320 2.07136 2.07082 1.67809 2.01299 1.94107 1.94700 1.96307 1.91961 1.90123 1.90110 1.91583 1.86020 1.96168 1.89413 1.90139 1.91947 1.91998 1.86442 1.93551 1.96995 1.88249 1.90591 1.90858 1.85903 2.11180 2.10564 2.06527 1.91690 1.88074 1.98937 1.90741 1.90627 1.86104 2.11101 2.08267 2.08949 2.11140 2.08215 2.08963 1.96757 1.81141 1.90984 1.94254 1.93521 1.89227 2.09663 2.09263 2.09391 2.09647 2.09283 2.09387 2.08558 2.09882 2.09878 1.15713 -3.02202 -1.00505 -3.11862 1.01964 -1.02918 0.92525 -1.21968 3.01468 2.95653 0.88033 -1.18131 -1.09028 3.11669 1.05506 -3.13284 -1.00603 1.01783 -1.01057 1.11624 3.14009 1.02227 -3.13410 -1.11025 3.13533 -0.96634 1.06157 1.00256 -3.09911 -1.07120 -1.02809 1.15343 -3.10185 -1.64437 1.46371 2.52647 -0.64863 0.47758 -2.69752 3.10635 -0.04070 -0.00249 3.13365 -3.10710 0.03987 0.00186 -3.13435 3.09567 1.06854 -1.03941 -1.12777 3.12828 1.02033 0.90208 -1.12506 3.05018 0.00106 3.13772 -3.13505 0.00161 0.00021 -3.13689 3.13640 -0.00070 0.00105 3.13785 -3.13561 0.00119 -0.00168 -3.13848 3.13541 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000025 0.003243 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.069190e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 10 30 5 7 20 4 5 14 15 6 16 17 18 19 8 9 10 21 22 11 23 12 24 25 26 13 27 13 28 29 1.8981 1.3864 1.4798 1.4787 1.0303 1.5535 1.5407 1.1062 1.1098 1.5219 1.1083 1.1079 1.1207 1.1089 1.4188 1.4194 1.5375 1.1081 1.1171 1.4137 1.0975 1.4128 1.0975 1.1043 1.101 1.414 1.0961 1.4146 1.0961 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 10 5 5 7 4 4 4 5 5 14 3 3 3 6 6 16 2 2 2 3 3 18 4 4 8 2 2 2 10 10 21 6 6 11 6 6 12 1 1 1 7 7 25 8 8 13 9 9 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 30 7 20 20 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 8 9 9 10 21 22 21 22 22 11 23 23 12 24 24 7 25 26 25 26 26 13 27 27 13 28 28 12 29 29 96.1365 115.2979 111.22 111.55 112.4548 109.9829 108.9333 108.9242 109.777 106.5991 112.3836 108.5181 108.9301 109.9811 110.0144 106.8448 110.8959 112.8588 107.8594 109.2098 109.3572 106.5129 121.0034 120.6456 118.3239 109.8192 107.754 113.9791 109.2863 109.2354 106.6338 120.956 119.3255 119.7177 120.9793 119.2958 119.7241 112.713 103.7445 109.3844 111.3151 110.9067 108.478 120.1289 119.8968 119.9737 120.1185 119.9087 119.9723 119.4932 120.2531 120.2532 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 30 30 30 7 7 7 20 20 20 5 5 5 20 20 20 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 6 6 23 23 6 6 24 24 8 8 27 27 9 9 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 25 26 3 18 19 3 18 19 10 21 22 10 21 22 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 8 9 8 9 8 9 11 23 11 23 12 24 12 24 1 25 26 1 25 26 1 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 66.2781 -173.1876 -57.5961 -178.6912 58.41 -58.971 53.0403 -69.8584 172.7606 169.488 50.5388 -67.5846 -62.4079 178.6429 60.5195 -179.4912 -57.6426 58.3307 -57.911 63.9375 179.9108 58.5825 -179.5689 -63.5957 179.6094 -55.4064 60.7889 57.428 -177.5878 -61.3924 -58.9444 66.0398 -177.7649 -94.238 83.8389 144.7494 -37.1736 27.3235 -154.5995 177.9746 -2.3489 -0.1459 179.5306 -178.0158 2.2985 0.1117 -179.574 177.3378 61.2465 -59.6333 -64.6593 179.2494 58.3695 51.6557 -64.4356 174.6845 0.0587 179.7756 -179.6166 0.1003 0.01 -179.7304 179.6944 -0.046 0.0658 179.7959 -179.6509 0.0792 -0.0997 -179.8298 179.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.076618 0.000000 6.519455 2.471051 0.000000 7.746534 3.839124 1.535593 0.000000 5.215039 1.496376 1.536573 2.533052 0.000000 9.007585 4.970105 2.500003 1.505261 3.864359 0.000000 2.740224 1.498066 3.819337 5.009261 2.477350 6.287775 0.000000 9.756407 5.762612 3.375290 2.523196 4.710246 1.403198 7.058198 0.000000 9.639650 5.619181 3.287460 2.521804 4.660754 1.403711 6.988495 2.425082 0.000000 1.817360 2.449553 4.917882 6.269420 3.800479 7.415578 1.526584 8.167902 7.999724 0.000000 10.990912 6.961642 4.584977 3.807188 6.009162 2.426884 8.320785 1.397563 2.796215 9.342056 0.000000 10.887059 6.843120 4.520393 3.805943 5.970048 2.426992 8.261324 2.796412 1.397043 9.195141 2.419264 0.000000 11.512966 7.438223 5.057670 4.311112 6.548610 2.805855 8.860720 2.424269 2.424116 9.811164 1.398277 1.398729 0.000000 6.660472 2.661704 1.110139 2.180453 2.177770 2.748776 4.099317 3.802789 3.052099 4.970093 4.802777 4.234244 4.983914 0.000000 6.716402 2.751742 1.107195 2.176351 2.187415 2.719025 4.113663 3.157650 3.653762 5.065917 4.296254 4.671673 4.941415 1.765536 0.000000 7.829689 4.121816 2.180972 1.109499 2.775187 2.156431 5.153615 3.364927 2.694505 6.452033 4.529565 4.057339 4.808597 2.536899 3.096911 0.000000 7.846347 4.162171 2.181925 1.108756 2.755237 2.159670 5.135160 2.662070 3.397776 6.503085 4.038745 4.555937 4.814220 3.101224 2.559756 1.762471 0.000000 5.355655 2.187234 2.185710 2.787312 1.111519 4.172035 2.721090 4.783057 5.199872 4.161778 6.152427 6.480548 6.888939 3.102502 2.547162 3.134730 2.546144 0.000000 5.332095 2.118222 2.182978 2.759478 1.113286 4.163571 2.747917 5.209940 4.765031 4.094373 6.494620 6.143862 6.894416 2.547657 3.107101 2.535850 3.061744 1.785152 0.000000 4.362403 1.026319 2.619327 4.084354 2.080223 5.028364 2.080636 5.615994 5.755400 2.666134 6.748036 6.863654 7.305436 2.857284 2.464413 4.602371 4.360115 2.548967 2.973336 0.000000 2.939213 2.123819 4.118044 5.103443 2.674825 6.470996 1.113862 7.384197 7.079145 2.181246 8.673336 8.415236 9.134394 4.342141 4.662053 5.007410 5.250736 2.966464 2.472280 2.979907 0.000000 2.917534 2.189917 4.173513 5.225114 2.791997 6.545934 1.113184 7.154883 7.425379 2.183569 8.464384 8.693151 9.159408 4.697205 4.328264 5.463340 5.115007 2.572445 3.198757 2.492581 1.784469 0.000000 9.507586 5.671862 3.482035 2.731340 4.606046 2.163635 6.849947 1.087668 3.412734 8.002942 2.155942 3.884067 3.407875 4.166531 3.097910 3.686042 2.454120 4.438975 5.224328 5.452696 7.243977 6.781033 0.000000 9.290960 5.407441 3.327031 2.727415 4.513349 2.163485 6.719274 3.412443 1.088093 7.692443 3.884298 2.156688 3.408774 2.862059 3.948968 2.520132 3.734250 5.204447 4.402075 5.703228 6.677936 7.277809 4.314197 0.000000 2.385590 2.751940 5.083599 6.516351 4.164326 7.541424 2.194833 8.141315 8.184683 1.108094 9.255250 9.292733 9.785679 5.166363 4.989320 6.871090 6.722125 4.452831 4.701640 2.532374 3.116356 2.556109 7.920292 7.997135 0.000000 2.446726 2.667587 5.001976 6.386320 4.058759 7.439281 2.185362 8.304552 7.834646 1.107907 9.405701 8.993929 9.721019 4.807622 5.241744 6.486136 6.795647 4.667816 4.220434 2.975434 2.557423 3.111207 8.282345 7.420919 1.770592 0.000000 11.656243 7.698073 5.405820 4.678454 6.777435 3.412254 9.021905 2.156764 3.884908 10.027651 1.088693 3.406306 2.158634 5.713600 4.966858 5.468542 4.732071 6.803220 7.347453 7.388360 9.445787 9.071432 2.479834 4.972990 9.856200 10.160224 0.000000 11.481561 7.506634 5.308256 4.676902 6.715805 3.412588 8.924245 3.885186 2.156522 9.783031 3.406262 1.088775 2.159033 4.847796 5.537386 4.763478 5.505211 7.325624 6.789548 7.575588 9.020857 9.448804 4.972840 2.481141 9.918792 9.473418 4.306032 0.000000 12.518812 8.452124 6.108165 5.398584 7.612835 3.893327 9.892450 3.409701 3.409347 10.793485 2.159755 2.159924 1.087473 5.981380 5.937650 5.874851 5.880861 7.958750 7.966970 8.276360 10.187531 10.200223 4.305231 4.306078 10.727494 10.673339 2.487490 2.487499 0.000000 1.349028 4.356239 6.693052 7.808548 5.338854 9.118503 3.045913 10.018963 9.630098 2.438939 11.267487 10.923420 11.683746 6.742472 7.096259 7.700490 7.977626 5.590308 5.173708 4.904133 2.742654 3.450198 9.864608 9.147367 3.348735 2.656607 12.020552 11.441463 12.705748 0.000000 2.9622237 0.1555800 0.1540465 -9.90713 -9.89961 -9.89954 -9.89788 -9.89718 -9.89684 -9.89669 -9.89412 -7.67580 -5.69917 -5.69362 -5.68406 -0.82343 -0.78259 -0.73706 -0.71875 -0.67525 -0.67134 -0.62749 -0.58782 -0.55006 -0.54567 -0.53713 -0.51780 -0.46052 -0.44221 -0.42382 -0.41634 -0.40615 -0.40175 -0.39272 -0.37329 -0.36725 -0.36408 -0.35397 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6.579974 4.189768 7.636399 2.194917 8.272096 8.269075 1.104305 9.388743 9.385870 9.903159 5.179610 5.032345 6.901852 6.785978 4.562677 4.676729 2.568489 3.101093 2.560536 8.074694 8.068067 0.000000 2.490381 2.731214 5.008053 6.417159 4.066522 7.485801 2.187248 8.383588 7.863418 1.100965 9.481111 9.022948 9.774576 4.786291 5.257993 6.486528 6.837284 4.743887 4.163904 3.082859 2.509329 3.100526 8.389358 7.437104 1.789493 0.000000 11.912564 7.787475 5.494216 4.736939 6.886575 3.454121 9.162320 2.178260 3.915752 10.155348 1.096128 3.438145 2.179319 5.782672 5.068251 5.530567 4.784675 6.914556 7.459331 7.490998 9.542081 9.349044 2.504129 5.013279 10.005411 10.250781 0.000000 11.627974 7.623841 5.385077 4.732427 6.788405 3.454246 8.995617 3.916077 2.177558 9.829442 3.438007 1.096095 2.179830 4.919201 5.642721 4.819465 5.562877 7.377604 6.836745 7.734561 9.018829 9.626539 5.013568 2.503539 10.000868 9.486995 4.346124 0.000000 12.723634 8.566075 6.203111 5.470507 7.715710 3.949050 10.007108 3.444553 3.444105 10.884627 2.182059 2.182614 1.095817 6.060688 6.055845 5.951244 5.952455 8.056057 8.057463 8.420481 10.240957 10.443411 4.348362 4.348186 10.848956 10.727059 2.513686 2.514263 0.000000 1.386368 4.395355 6.718078 7.861532 5.359778 9.188370 3.050857 10.131616 9.681731 2.467246 11.381559 10.981463 11.774035 6.744936 7.127290 7.717363 8.050001 5.659675 5.149929 4.960914 2.756350 3.351096 10.005218 9.176435 3.364064 2.694550 12.153388 11.480212 12.798249 0.000000 2.8639476 0.1505407 0.1490284 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 33219 LenC2= 5803 LenP2D= 18883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.14D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.164092706650 -881.242725043188 -0.078632336537 -881.394937613091 -0.152212569904 -881.398028490683 -0.003090877591 -881.403233843573 -0.005205352890 -881.403327111120 -0.000093267547 -881.403346826812 -0.000019715691 -881.403351145919 -0.000004319108 -881.403502564462 -0.000151418543 -881.403502797133 -0.000000232671 -881.403502765493 0.000000031640 -881.403502830499 -0.000000065005 -881.403502833637 -0.000000003138 -881.403502833777 -0.000000000140 -881.403502833789 -0.000000000012 -881.403502834 15 8.781651439177e+02 -3.641645751094e+03 1.095377539200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23461558e-01 -1.72728889e-02 -2.15977733e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 7 6 6 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 0.032967073 -0.019696455 0.004143055 0.004038256 -0.000431662 -0.019567398 0.004961992 0.003956275 -0.002039661 -0.000843910 -0.000232529 -0.006491584 0.002800796 0.008731166 0.012723818 0.006219452 -0.000141508 -0.010136190 -0.015225950 0.006129844 0.006922700 0.000645560 -0.003188897 -0.000013491 0.001471819 0.003174102 0.000479775 -0.016035277 0.006662858 0.007518044 -0.005105774 -0.009702769 0.002311934 -0.004075394 0.009604131 0.004015165 -0.008890421 -0.000032337 0.004359079 0.001610572 -0.000788665 -0.002614786 0.000277267 -0.002468175 -0.000760922 0.001373582 0.000775363 0.002518731 0.000467791 -0.001258411 0.002011493 0.000254174 -0.004162144 -0.001399249 -0.000802798 -0.002098847 0.002106326 -0.001342884 -0.003752539 0.004414216 -0.000325554 -0.001750392 0.003891865 0.001705925 -0.001597088 0.000152902 0.002961355 -0.004826437 -0.002823772 0.003158184 0.004865847 -0.001763674 0.001590471 -0.000380174 -0.003615238 -0.000570141 -0.002279980 -0.003652147 -0.002834206 -0.004337803 0.000733053 -0.002398372 0.004282778 0.001524667 -0.005230253 -0.000024106 0.002350599 -0.002823337 0.014968554 -0.007299312 0.032967073 0.006679956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.410916106891 -881.410956856077 -0.000040749187 -881.410956629737 0.000000226341 -881.411139626279 -0.000182996542 -881.411139841142 -0.000000214863 -881.411139859460 -0.000000018319 -881.411139941997 -0.000000082536 -881.411139946361 -0.000000004364 -881.411139946503 -0.000000000142 -881.411139946517 -0.000000000014 -881.411139947 10 8.776842855997e+02 -3.620845642617e+03 1.085240872880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -88.075781 -13.983742 -9.927389 -9.926538 -9.921787 -9.912940 -9.904613 -9.904484 -9.903227 -9.902287 -9.901826 -9.901026 -9.896213 -7.677600 -5.700947 -5.696273 -5.685981 -0.825966 -0.775564 -0.726699 -0.710840 -0.671138 -0.669765 -0.628004 -0.588700 -0.548167 -0.543397 -0.537752 -0.516432 -0.457322 -0.442541 -0.421131 -0.415760 -0.408952 -0.401065 -0.392607 -0.370603 -0.366081 -0.357411 -0.350886 -0.338551 -0.329241 -0.319507 -0.313347 -0.306615 -0.298935 -0.291892 -0.286300 -0.279715 -0.223431 -0.215483 -0.199510 -0.172529 -0.035826 -0.033945 0.004710 0.019719 0.068407 0.086293 0.090133 0.095961 0.099514 0.110287 0.127472 0.130329 0.134668 0.139198 0.143352 0.147334 0.153031 0.162754 0.164727 0.173253 0.181022 0.190976 0.193013 0.203454 0.212304 0.221186 0.229740 0.236910 0.238145 0.259161 0.265187 0.274311 0.278968 0.287466 0.293804 0.301437 0.308343 0.321104 0.325554 0.342211 0.348246 0.355306 0.357904 0.367757 0.372788 0.389909 0.395713 0.401831 0.406077 0.411471 0.430467 0.438434 0.439025 0.461509 0.469095 0.492387 0.493943 0.502036 0.520023 0.545240 0.559511 0.572451 0.579017 0.601846 0.614008 0.632553 0.651403 0.666264 0.699168 0.742228 0.746492 0.762302 0.790834 0.807513 0.864949 0.875524 0.907350 0.917821 0.920903 0.932507 0.951599 0.985385 0.993045 1.006810 1.017514 1.040904 1.044186 1.060663 1.078675 1.108809 1.116516 1.133878 1.149701 1.157373 1.197912 1.216580 1.225679 1.279319 1.320881 1.406054 1.487661 1.555893 5.119230 5.152604 5.154684 7.334085 22.328263 22.497598 22.532119 22.555485 22.562995 22.611322 22.635310 22.663978 22.676476 22.678637 22.778911 31.509544 191.558987 121.096295 22.049046 15.957610 15.959067 15.959215 15.955753 15.956061 15.955879 15.956341 15.955049 15.955015 15.957042 15.957553 18.391406 17.451718 17.458949 17.473518 1.735970 1.474292 1.509062 1.629227 1.603022 1.653775 1.816640 1.684509 1.319523 1.428317 1.485341 1.353096 0.998849 1.044016 1.027874 1.306534 1.233362 1.296612 1.218074 1.187446 1.275913 1.276986 1.250768 1.316183 1.241497 1.193962 1.213284 1.130006 1.264719 1.519424 1.166215 1.713218 1.131508 1.214089 1.840910 1.642404 1.366941 1.431250 1.761460 1.762767 1.130299 1.193662 1.107375 1.272709 1.309276 1.183181 1.140593 1.106470 1.233001 1.165421 1.385762 1.223312 1.117524 1.269333 1.217982 1.261797 1.177289 1.247422 1.155025 1.279959 1.393886 1.439659 1.306718 1.338019 1.522895 1.370716 1.127598 1.155731 1.035314 1.319216 1.174451 1.339611 1.449372 1.812446 1.418272 1.441883 1.526849 1.674728 1.904678 2.254340 1.644098 1.456017 1.834592 1.663760 2.127372 2.089739 2.193390 2.292565 2.234658 2.283144 1.658514 2.304236 1.931044 2.257989 2.403227 2.261662 2.228065 2.416655 2.476025 2.262705 2.051825 3.197549 2.047628 1.759852 2.288052 2.652897 2.553444 2.412991 2.544410 2.258185 2.986775 2.762007 2.774076 2.947132 2.917541 2.947820 2.991109 3.055146 2.766008 2.975301 2.839680 2.813394 2.982616 2.766274 2.512920 2.706930 2.674701 2.596292 2.560023 2.576272 2.827766 2.671739 2.657555 2.670677 2.685498 2.886717 2.991627 3.419494 13.845768 13.890354 13.881054 29.671627 57.407797 57.407952 57.412531 57.406369 57.408614 57.383800 57.399013 57.388446 57.392451 57.382053 57.381635 80.072876 495.080268 8.776842855997D+02 PT864.900S Wed Nov 8 13:27:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N C C 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 -0.003885 -0.278033 -0.400794 -0.563227 -0.375478 0.513817 -0.291891 -0.433366 -0.414730 -0.747761 -0.230145 -0.234428 -0.248912 0.235069 0.205575 0.207102 0.204787 0.187212 0.211330 0.238021 0.209431 0.211050 0.238768 0.239494 0.260035 0.281365 0.226689 0.226990 0.231220 0.094697 0.00000 -9.91294 -9.90461 -9.90448 -9.90323 -9.90229 -9.90183 -9.90103 -9.89621 -7.67760 -5.70095 -5.69627 -5.68598 -0.82597 -0.77556 -0.72670 -0.71084 -0.67114 -0.66977 -0.62800 -0.58870 -0.54817 -0.54340 -0.53775 -0.51643 -0.45732 -0.44254 -0.42113 -0.41576 -0.40895 -0.40107 -0.39261 -0.37060 -0.36608 -0.35741 -0.35089 -0.33855 -0.32924 -0.31951 -0.31335 -0.30662 -0.29894 -0.29189 -0.28630 -0.27971 -0.22343 -0.21548 -0.19951 -0.17253 -0.03583 -0.03395 0.00471 0.01972 0.06841 0.08629 0.09013 0.09596 0.09951 0.11029 0.12747 0.13033 0.13467 0.13920 0.14335 0.14733 0.15303 0.16275 0.16473 0.17325 0.18102 0.19098 0.19301 0.20345 0.21230 0.22119 0.22974 0.23691 0.23815 0.25916 0.26519 0.27431 0.27897 0.28747 0.29380 0.30144 0.30834 0.32110 0.32555 0.34221 0.34825 0.35531 0.35790 0.36776 0.37279 0.38991 0.39571 0.40183 0.40608 0.41147 0.43047 0.43843 0.43902 0.46151 0.46909 0.49239 0.49394 0.50204 0.52002 0.54524 0.55951 0.57245 0.57902 0.60185 0.61401 0.63255 0.65140 0.66626 0.69917 0.74223 0.74649 0.76230 0.79083 0.80751 0.86495 0.87552 0.90735 0.91782 0.92090 0.93251 0.95160 0.98539 0.99305 1.00681 1.01751 1.04090 1.04419 1.06066 1.07868 1.10881 1.11652 1.13388 1.14970 1.15737 1.19791 1.21658 1.22568 1.27932 1.32088 1.40605 1.48766 1.55589 5.11923 5.15260 5.15468 7.33409 22.32826 22.49760 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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 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 29 H 1S 2S 30 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 0.74103 1.22739 0.97699 1.00976 1.07060 0.88172 1.79372 1.79879 1.80364 0.21234 0.21101 0.21058 0.63120 0.70453 0.76195 0.54212 0.66702 0.79011 1.15936 0.83101 0.83292 0.75960 0.89618 1.15289 0.99436 0.08351 0.34392 0.23252 1.17432 0.81418 0.72631 0.61976 0.84592 0.92770 0.87816 0.05270 0.21219 0.14372 1.17426 0.81418 0.72067 0.69399 0.85993 0.93204 0.88289 0.07455 0.24821 0.15082 1.17435 0.81426 0.73176 0.61884 0.83389 0.93634 0.85154 0.04095 0.24742 0.11256 1.17443 0.81397 0.75769 0.39591 0.87541 0.91338 0.78135 -0.08773 -0.24523 0.11692 1.17436 0.81428 0.73373 0.59563 0.79320 0.94328 0.88544 0.01316 0.22119 0.11056 1.17440 0.81405 0.75180 0.55134 0.88775 0.92303 0.79910 0.11318 0.17492 0.23136 1.17439 0.81405 0.75176 0.55047 0.89009 0.92433 0.79652 0.12445 0.16421 0.21395 1.17437 0.81418 0.71724 0.79729 0.77239 0.95509 0.89784 0.10513 0.29831 0.17562 1.17442 0.81415 0.75573 0.51863 0.88670 0.92868 0.78647 0.07730 0.09117 0.19321 1.17442 0.81415 0.75566 0.52024 0.88467 0.92950 0.78792 0.05662 0.09828 0.20852 1.17442 0.81418 0.75454 0.53307 0.90071 0.90665 0.79580 0.16325 -0.02426 0.22530 0.51211 0.25461 0.51309 0.28799 0.51245 0.28548 0.51322 0.28412 0.51299 0.30684 0.51584 0.27479 0.50618 0.25044 0.51501 0.27753 0.51057 0.28172 0.51653 0.25303 0.51632 0.25247 0.51020 0.23650 0.50888 0.21467 0.51635 0.26066 0.51633 0.26046 0.51604 0.25693 0.49466 0.41218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N C C 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 -0.034498 -0.286269 -0.394954 -0.551530 -0.361901 0.503893 -0.284823 -0.420946 -0.404231 -0.707472 -0.226451 -0.229977 -0.243672 0.233279 0.198923 0.202069 0.202662 0.180178 0.209371 0.243389 0.207459 0.207711 0.230435 0.231215 0.253303 0.276452 0.222987 0.223208 0.227028 0.093162 0.00000 -5.93711217e-01 -2.80016372e-02 -2.74061440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5091 -0.0712 -0.6966 1.6636 -106.4343 -80.5740 -89.1055 3.8593 -7.3549 -2.2172 -14.3964 11.4639 2.9325 3.8593 -7.3549 -2.2172 -402.4417 -2.8185 -7.7038 -68.5202 32.0035 -9.8876 -55.4068 -2.6540 -1.6720 -17.0241 -10488.8723 -363.8046 -341.4028 240.0583 -486.2744 -46.9057 -13.8806 -41.3661 -21.8672 -1464.7115 -1606.3229 -118.0683 -75.4532 -25.2592 -29.6097 0 -881.4111399 9.658E-9 5.994E-5 -10.7033588,8.5231446,2.1802142,2.8693101,-5.4681719,-1.6484495 C01 [X(C11H17N1S1)] -0.5937112 -0.0280016 -0.2740614 @ -0.000194737 0.000013326 0.000048284 0.000004715 0.000006738 -0.000090043 -0.000056616 0.000021783 -0.000111282 0.000058625 -0.000005988 0.000106902 0.000046230 -0.000000474 0.000055951 -0.000051097 0.000017377 0.000005907 -0.000068482 0.000035417 0.000025210 0.000030792 -0.000014567 -0.000027698 0.000037949 0.000016577 -0.000016327 0.000411658 -0.000063638 -0.000167079 -0.000016834 -0.000008978 0.000004255 -0.000016982 0.000005250 0.000017810 -0.000004129 0.000000808 0.000013862 0.000002411 -0.000008183 0.000019046 0.000002355 -0.000011021 0.000016023 -0.000005024 0.000014196 -0.000018820 -0.000015618 0.000009470 -0.000032365 -0.000018832 0.000011028 -0.000006913 -0.000004853 -0.000009651 0.000019158 -0.000014599 -0.000009898 -0.000011817 0.000008154 -0.000028025 0.000011295 0.000012843 0.000009602 0.000008311 0.000002338 0.000000591 -0.000004975 0.000006581 0.000005502 0.000015207 -0.000065880 0.000015300 0.000039977 -0.000076110 -0.000017471 0.000055373 -0.000009974 -0.000008173 -0.000001219 -0.000005063 0.000009886 0.000021291 -0.000012538 0.000001556 0.000006049 0.000012717 -0.000008340 -0.000001373 178.18939999999992 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201898 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 0 1 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8720.inp" -scrdir="/scratch/" chk=000201898-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 000201898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 14 12 12 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 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 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 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| 0.000455 0.000065 0.076426 0.031603 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.611888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.5093209159 172 392 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189153 0.000000 6.659350 2.487904 0.000000 7.930352 3.876518 1.553521 0.000000 5.363012 1.479770 1.540664 2.572053 0.000000 9.204778 5.043296 2.555466 1.521929 3.927065 0.000000 2.867074 1.478663 3.845511 5.069572 2.499241 6.371281 0.000000 9.998274 5.840995 3.448281 2.560010 4.802588 1.418781 7.180139 0.000000 9.808880 5.718902 3.350642 2.556003 4.724011 1.419386 7.061282 2.436907 0.000000 1.898078 2.468179 4.940228 6.323487 3.823110 7.489969 1.537480 8.280201 8.056830 0.000000 11.227493 7.053463 4.669338 3.862222 6.109890 2.464734 8.446489 1.413703 2.819643 9.453046 0.000000 11.058343 6.952095 4.597178 3.859016 6.047681 2.464770 8.345000 2.820003 1.412811 9.257197 2.443305 0.000000 11.718883 7.545543 5.145920 4.374717 6.645227 2.853237 8.970984 2.450419 2.450048 9.900561 1.413962 1.414575 0.000000 6.757545 2.709218 1.106173 2.193531 2.168569 2.795066 4.100472 3.856628 3.113325 4.961609 4.868843 4.302269 5.056905 0.000000 6.853755 2.735900 1.109769 2.182615 2.182265 2.785335 4.137948 3.240936 3.735521 5.092930 4.395765 4.772918 5.051165 1.776680 0.000000 7.979600 4.151122 2.176089 1.108278 2.783884 2.167322 5.180339 3.399552 2.726761 6.473369 4.586995 4.111228 4.875302 2.537651 3.089577 0.000000 8.056242 4.165582 2.181174 1.107875 2.795669 2.167445 5.206709 2.690737 3.429279 6.569591 4.088663 4.609051 4.876324 3.099397 2.527515 1.779683 0.000000 5.587032 2.175812 2.183085 2.778478 1.120710 4.203893 2.809704 4.863846 5.231953 4.264941 6.247782 6.538627 6.975970 3.093915 2.556125 3.077008 2.537859 0.000000 5.439562 2.103772 2.176201 2.819172 1.108900 4.225155 2.730833 5.306345 4.813769 4.065039 6.594715 6.203625 6.980721 2.506048 3.095804 2.574137 3.154409 1.786648 0.000000 4.477706 1.030269 2.665013 4.130908 2.086817 5.123636 2.089748 5.708179 5.887581 2.717188 6.858078 7.008281 7.441268 2.947835 2.474290 4.641372 4.351503 2.557516 2.975867 0.000000 3.089074 2.100879 4.097631 5.128402 2.665726 6.504135 1.108132 7.462847 7.089060 2.171923 8.750579 8.432693 9.185707 4.282387 4.644443 4.999425 5.311100 3.024055 2.425889 2.978602 0.000000 2.974534 2.185657 4.296490 5.380600 2.893025 6.737785 1.117140 7.402160 7.599358 2.177972 8.720662 8.888624 9.394656 4.784700 4.460534 5.565227 5.285726 2.756118 3.248489 2.517660 1.784569 0.000000 9.783706 5.741959 3.555503 2.762585 4.708324 2.177791 6.993925 1.097520 3.432696 8.143519 2.177479 3.917500 3.442525 4.220725 3.174201 3.714646 2.471080 4.536293 5.338353 5.525929 7.354590 7.054269 0.000000 9.434941 5.517577 3.384058 2.755177 4.563469 2.178035 6.773851 3.432425 1.097549 7.732999 3.917175 2.176769 3.442390 2.928980 4.026665 2.540227 3.762037 5.214219 4.428236 5.850531 6.662347 7.417330 4.340704 0.000000 2.412096 2.751615 5.120363 6.579975 4.189769 7.636399 2.194917 8.272096 8.269075 1.104305 9.388743 9.385870 9.903160 5.179610 5.032345 6.901853 6.785979 4.562678 4.676729 2.568489 3.101093 2.560536 8.074695 8.068068 0.000000 2.490381 2.731213 5.008053 6.417160 4.066522 7.485801 2.187248 8.383588 7.863418 1.100966 9.481110 9.022948 9.774577 4.786291 5.257994 6.486528 6.837284 4.743887 4.163904 3.082859 2.509329 3.100526 8.389359 7.437105 1.789494 0.000000 11.912564 7.787476 5.494216 4.736939 6.886575 3.454122 9.162320 2.178260 3.915752 10.155348 1.096128 3.438146 2.179320 5.782673 5.068251 5.530567 4.784675 6.914557 7.459331 7.490999 9.542082 9.349044 2.504129 5.013280 10.005412 10.250782 0.000000 11.627974 7.623841 5.385077 4.732426 6.788405 3.454245 8.995617 3.916077 2.177558 9.829442 3.438007 1.096095 2.179830 4.919202 5.642722 4.819465 5.562877 7.377604 6.836745 7.734562 9.018830 9.626539 5.013569 2.503538 10.000869 9.486996 4.346125 0.000000 12.723634 8.566075 6.203111 5.470507 7.715710 3.949050 10.007108 3.444553 3.444105 10.884627 2.182059 2.182614 1.095816 6.060689 6.055845 5.951244 5.952455 8.056058 8.057462 8.420481 10.240957 10.443411 4.348362 4.348186 10.848956 10.727059 2.513686 2.514263 0.000000 1.386368 4.395355 6.718079 7.861533 5.359778 9.188370 3.050858 10.131617 9.681731 2.467247 11.381559 10.981464 11.774036 6.744936 7.127291 7.717363 8.050002 5.659675 5.149930 4.960915 2.756350 3.351097 10.005218 9.176436 3.364064 2.694551 12.153389 11.480213 12.798250 0.000000 C11H17NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:13,11,12,3,8,9,4,5,7,10,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:30SNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2;s6;s6;s1s7;s8;s9;s11s12;s3;s3;s4;s4;s5;s5;s2;s7;s7;s8;s9;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8639470 0.1505407 0.1490284 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= 6786 NPrTT= 33219 LenC2= 5803 LenP2D= 18883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.14D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.180094613564 -881.251797309216 -0.071702695652 -881.400305671600 -0.148508362384 -881.405486948243 -0.005181276643 -881.410986472478 -0.005499524235 -881.411041013783 -0.000054541305 -881.411061311405 -0.000020297621 -881.411065090293 -0.000003778888 -881.411114393278 -0.000049302985 -881.411114445498 -0.000000052220 -881.411114455518 -0.000000010020 -881.411114503789 -0.000000048271 -881.411114508375 -0.000000004586 -881.411114508480 -0.000000000105 -881.411114508482 -0.000000000002 -881.411114508 15 8.776845433117e+02 -3.620846178595e+03 1.085241199859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282519. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.34D+02 8.02D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 5.55D+01 1.96D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 1.72D-01 5.56D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 2.98D-05 6.42D-04. 45 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 8.04D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 3.74D-13 6.61D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 3.08D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.990 5.278 122.883 -21.661 8.987 102.621 277.204 13.872 240.099 -52.499 27.383 179.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.300S Wed Nov 8 13:31:50 2017 -88.07577 -13.98374 -9.92739 -9.92653 -9.92179 -9.91293 -9.90461 -9.90447 -9.90322 -9.90228 -9.90181 -9.90102 -9.89621 -7.67759 -5.70094 -5.69627 -5.68598 -0.82596 -0.77556 -0.72670 -0.71084 -0.67113 -0.66976 -0.62800 -0.58870 -0.54817 -0.54339 -0.53775 -0.51643 -0.45732 -0.44254 -0.42113 -0.41576 -0.40895 -0.40106 -0.39260 -0.37060 -0.36608 -0.35741 -0.35088 -0.33855 -0.32924 -0.31950 -0.31334 -0.30661 -0.29893 -0.29189 -0.28630 -0.27971 -0.22343 -0.21548 -0.19951 -0.17253 -0.03582 -0.03394 0.00471 0.01972 0.06841 0.08630 0.09014 0.09597 0.09951 0.11029 0.12747 0.13034 0.13467 0.13920 0.14335 0.14733 0.15304 0.16276 0.16473 0.17325 0.18103 0.19098 0.19302 0.20346 0.21231 0.22119 0.22976 0.23693 0.23815 0.25917 0.26519 0.27433 0.27896 0.28753 0.29382 0.30145 0.30835 0.32111 0.32557 0.34222 0.34826 0.35530 0.35791 0.36776 0.37277 0.38991 0.39573 0.40190 0.40611 0.41147 0.43047 0.43842 0.43903 0.46150 0.46909 0.49240 0.49394 0.50205 0.52004 0.54525 0.55950 0.57245 0.57902 0.60185 0.61399 0.63255 0.65140 0.66627 0.69918 0.74223 0.74647 0.76230 0.79085 0.80752 0.86495 0.87554 0.90735 0.91782 0.92091 0.93251 0.95161 0.98539 0.99304 1.00681 1.01751 1.04090 1.04420 1.06066 1.07868 1.10886 1.11653 1.13388 1.14970 1.15739 1.19791 1.21658 1.22570 1.27932 1.32087 1.40607 1.48765 1.55590 5.11923 5.15262 5.15470 7.33409 22.32827 22.49760 22.53212 22.55549 22.56300 22.61133 22.63531 22.66398 22.67648 22.67864 22.77892 31.50955 191.55899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N C C 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 -0.034522 -0.286279 -0.394953 -0.551486 -0.361913 0.504039 -0.284744 -0.420960 -0.404320 -0.707446 -0.226466 -0.230003 -0.243685 0.233279 0.198915 0.202040 0.202646 0.180187 0.209377 0.243385 0.207431 0.207686 0.230434 0.231221 0.253291 0.276446 0.222990 0.223223 0.227028 0.093157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.058635 -0.042895 0.037241 -0.146800 0.027651 0.504039 0.130373 -0.190525 -0.173098 -0.177708 -0.003476 -0.006780 -0.016657 0.00000 5.96992634e-01 -1.09514648e-01 2.44975647e-01 1.94990296e+02 5.27751993e+00 1.22883005e+02 -2.16613480e+01 8.98673442e+00 1.02620548e+02 -4.0906 -0.0024 -0.0016 -0.0006 2.4264 11.3933 17.4468 28.2299 40.2635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1285 28.1661 40.2489 52.1053 88.9324 94.6827 122.8143 154.9825 189.8882 210.0589 228.8764 294.0312 333.2412 394.6111 403.2030 435.6346 518.6602 579.9570 618.1372 669.8872 685.1360 705.0323 744.2529 759.4523 759.7998 810.5585 842.7202 852.0058 863.6463 915.6158 974.9015 989.3905 991.0235 993.9401 1026.7936 1028.3461 1037.4416 1043.0818 1066.1617 1090.0002 1107.6660 1138.7852 1142.1365 1171.4968 1186.3635 1207.3600 1216.1124 1242.4658 1258.8095 1268.8385 1278.1983 1281.3712 1321.6291 1327.6223 1342.8249 1382.7469 1385.8081 1440.2525 1447.4143 1453.9073 1467.8399 1478.9782 1484.4372 1485.6653 1495.9791 1593.4090 1614.8804 2437.1637 2848.2440 2891.0118 2970.1084 2977.7146 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