Gaussian 09 GINC-KIMIK2125 CBGUSER 000053027 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.2204999999999 0 1 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5933.inp" -scrdir="/scratch/" chk=000053027.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000053027 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 14 14 14 7 14 12 28 8 13 29 13 8 9 22 8 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 1.836 1.8045 1.8237 1.3412 1.2315 1.3545 0.9809 1.225 1.3875 1.4445 1.0156 1.5385 1.5349 1.5322 1.5307 1.5196 1.0979 1.097 1.0959 1.0965 1.0974 1.0961 1.0945 1.0951 1.0952 1.0944 1.0921 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 9 1 1 1 8 8 10 3 3 6 6 6 6 12 12 13 7 7 7 16 16 17 7 7 7 19 19 20 2 2 2 9 9 23 4 4 5 1 1 1 25 25 26 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 28 29 9 22 22 8 10 11 10 11 11 6 7 7 12 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 23 24 23 24 24 5 9 9 25 26 27 26 27 27 97.7109 96.4708 111.9626 122.6767 119.2487 117.9942 107.8335 107.718 109.7174 110.3296 111.6923 109.455 123.6325 122.0988 114.2687 111.9731 111.9253 106.7119 112.3716 108.0955 105.2968 110.3647 112.9803 111.6029 106.5526 107.3322 107.7173 110.1352 112.0245 113.0909 107.0376 105.6828 108.505 113.7559 107.838 106.9802 110.5657 109.8817 107.5738 122.9434 113.2897 123.7628 107.8847 111.5234 112.8551 106.9226 107.0364 110.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 7 28 28 28 29 29 9 9 22 22 8 8 8 22 22 22 1 1 10 10 11 11 1 1 1 8 8 8 11 11 11 1 1 1 8 8 8 10 10 10 6 6 6 13 13 13 15 15 15 6 6 12 12 15 15 1 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 14 14 14 12 12 12 13 13 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 10 11 25 26 27 9 23 24 5 9 3 7 3 7 12 13 15 12 13 15 3 6 3 6 3 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 2 23 24 2 23 24 4 5 4 5 4 5 60.0055 179.0777 -61.8487 -173.0086 69.8588 -54.9679 -61.5768 61.4353 176.8966 0.2843 179.5761 -0.005 179.9943 176.6663 -3.3344 88.034 -144.7494 -30.055 -88.6769 38.5397 153.2341 -122.6039 57.3968 120.001 -59.9982 -1.9804 178.0204 -175.6123 -56.436 65.1281 -58.1459 61.0304 -177.4056 65.1468 -175.6769 -54.1129 -172.1029 -53.0933 69.9082 68.3797 -172.6107 -49.6092 -54.1035 64.9061 -172.0925 67.259 -54.2478 -172.8423 -59.7173 178.7759 60.1814 -175.4789 63.0142 -55.5803 -5.0598 174.2252 121.9421 -58.7729 -120.6197 58.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6872 LenP2D= 22016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00198 0.00299 0.00331 0.00344 0.00395 0.00577 0.00611 0.01108 0.02057 0.02268 0.02660 0.03579 0.03959 0.04378 0.04725 0.05215 0.05454 0.05487 0.05518 0.05679 0.05744 0.05764 0.06049 0.06436 0.07971 0.09754 0.10342 0.11436 0.12930 0.13924 0.14255 0.15452 0.15978 0.15988 0.16008 0.16013 0.16045 0.16059 0.16138 0.16217 0.16305 0.16675 0.17161 0.18626 0.19548 0.20605 0.21660 0.22663 0.23468 0.24795 0.24994 0.25297 0.26101 0.26471 0.27482 0.28454 0.28919 0.29374 0.30117 0.32396 0.33891 0.34006 0.34037 0.34083 0.34101 0.34165 0.34198 0.34256 0.34311 0.34426 0.34593 0.34989 0.37332 0.40219 0.45030 0.48155 0.51072 0.51979 0.86648 0.91895 RFO step: Lambda=-2.06835769D-08. 1 2 3 0.00184290 0.00000120 0.00000000 0.00000063 0.00000004 0.00000004 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 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 3.64759 3.55943 3.57241 2.61943 2.40598 2.64199 1.87988 2.35568 2.60431 2.76873 1.94307 2.93592 2.93463 2.90991 2.93414 2.88640 2.09957 2.08732 2.08740 2.08571 2.08565 2.08528 2.08550 2.07840 2.08131 2.08110 2.07831 2.08335 1.77829 1.67375 1.91796 2.09993 2.08154 2.09310 1.96606 1.81955 1.93839 1.87709 1.92379 1.93575 2.12881 2.10247 2.04970 1.98419 1.95994 1.88880 1.91344 1.83889 1.87095 1.90392 1.94957 1.92175 1.89362 1.89855 1.89558 1.90420 1.92078 1.95609 1.91010 1.87172 1.89999 1.98587 1.91363 1.82841 1.90473 1.91215 1.91750 2.14557 1.96562 2.17199 1.84932 1.93306 1.92763 1.91423 1.91018 1.92779 1.23827 -3.01510 -0.92943 -2.97324 1.23518 -0.90620 -1.18712 0.95125 3.00811 0.02801 -3.10889 -0.10380 2.96669 -3.10460 -0.03410 1.34727 -2.75079 -0.68910 -1.93605 0.24908 2.31076 -2.83686 0.37470 1.45118 -1.62044 -0.66114 2.55042 -3.10548 -1.01222 1.09546 -1.01455 1.07872 -3.09679 1.09024 -3.09968 -0.99200 -3.11298 -1.01700 1.09994 0.97870 3.07469 -1.09156 -1.09818 0.99781 3.11475 1.12571 -1.01755 -3.11766 -1.08403 3.05590 0.95579 -3.09217 1.04775 -1.05236 -0.05342 3.09294 2.16997 -0.96684 -2.12564 1.02073 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -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 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00014 -0.00003 -0.00001 -0.00008 -0.00002 -0.00001 -0.00002 -0.00005 0.00008 -0.00003 -0.00005 0.00013 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00045 0.00041 0.00038 -0.00006 -0.00007 -0.00009 0.00053 0.00048 0.00047 0.00003 0.00002 -0.00015 -0.00006 -0.00009 0.00000 -0.00070 -0.00076 -0.00076 -0.00077 -0.00082 -0.00082 -0.00091 -0.00100 -0.00090 -0.00099 -0.00083 -0.00092 -0.00015 -0.00015 -0.00016 -0.00004 -0.00005 -0.00005 -0.00012 -0.00013 -0.00013 -0.00008 -0.00007 -0.00011 -0.00024 -0.00023 -0.00027 -0.00013 -0.00012 -0.00015 -0.00024 -0.00022 -0.00015 -0.00016 -0.00013 -0.00007 -0.00010 -0.00008 -0.00001 -0.00020 -0.00021 -0.00027 -0.00028 -0.00030 -0.00031 -0.00006 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00008 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00003 -0.00009 0.00006 -0.00001 0.00005 -0.00004 -0.00003 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00008 0.00008 -0.00003 0.00001 -0.00005 0.00007 -0.00008 0.00008 0.00000 0.00002 -0.00006 0.00004 0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00041 -0.00045 -0.00037 0.00015 0.00018 0.00028 0.00003 0.00009 0.00015 0.00004 0.00003 -0.00008 -0.00057 -0.00058 -0.00052 -0.00044 -0.00045 -0.00039 0.00000 0.00010 0.00000 0.00010 -0.00001 0.00010 0.00003 0.00005 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00024 -0.00023 -0.00022 -0.00022 -0.00021 -0.00019 -0.00018 -0.00017 -0.00016 0.00039 0.00033 0.00027 0.00036 0.00029 0.00024 0.00033 0.00027 0.00021 -0.00032 -0.00026 -0.00031 -0.00025 -0.00033 -0.00027 -0.00006 0.00001 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00001 0.00003 0.00005 0.00004 -0.00003 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00012 -0.00001 0.00001 -0.00012 -0.00004 0.00003 0.00001 -0.00014 0.00014 -0.00003 0.00000 0.00009 -0.00003 -0.00003 0.00000 0.00000 -0.00007 -0.00001 0.00005 0.00002 0.00002 -0.00007 0.00003 -0.00004 0.00003 0.00005 -0.00001 -0.00004 0.00007 0.00002 -0.00004 -0.00005 0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00004 0.00005 -0.00003 -0.00005 0.00046 0.00038 0.00041 -0.00047 -0.00053 -0.00047 0.00069 0.00066 0.00075 0.00006 0.00011 -0.00001 -0.00002 -0.00007 -0.00008 -0.00127 -0.00133 -0.00128 -0.00121 -0.00127 -0.00122 -0.00091 -0.00090 -0.00089 -0.00088 -0.00083 -0.00082 -0.00012 -0.00010 -0.00014 -0.00004 -0.00002 -0.00006 -0.00014 -0.00012 -0.00016 -0.00032 -0.00031 -0.00032 -0.00046 -0.00044 -0.00046 -0.00031 -0.00029 -0.00031 0.00015 0.00012 0.00012 0.00020 0.00016 0.00017 0.00023 0.00019 0.00020 -0.00052 -0.00047 -0.00058 -0.00053 -0.00063 -0.00058 3.64754 3.55944 3.57233 2.61943 2.40601 2.64195 1.87988 2.35568 2.60425 2.76873 1.94309 2.93597 2.93467 2.90988 2.93421 2.88639 2.09954 2.08731 2.08738 2.08571 2.08563 2.08527 2.08550 2.07839 2.08131 2.08109 2.07830 2.08335 1.77833 1.67375 1.91801 2.09992 2.08155 2.09310 1.96618 1.81954 1.93840 1.87697 1.92376 1.93578 2.12881 2.10233 2.04984 1.98416 1.95994 1.88890 1.91342 1.83886 1.87095 1.90392 1.94950 1.92174 1.89368 1.89857 1.89560 1.90414 1.92081 1.95605 1.91013 1.87178 1.89998 1.98583 1.91370 1.82843 1.90468 1.91210 1.91754 2.14553 1.96565 2.17199 1.84935 1.93303 1.92767 1.91428 1.91016 1.92774 1.23873 -3.01472 -0.92901 -2.97372 1.23465 -0.90667 -1.18643 0.95191 3.00886 0.02807 -3.10878 -0.10381 2.96667 -3.10467 -0.03419 1.34600 -2.75212 -0.69038 -1.93726 0.24780 2.30955 -2.83777 0.37380 1.45029 -1.62133 -0.66197 2.54960 -3.10561 -1.01232 1.09532 -1.01459 1.07869 -3.09685 1.09010 -3.09980 -0.99216 -3.11330 -1.01730 1.09962 0.97824 3.07425 -1.09202 -1.09849 0.99751 3.11444 1.12587 -1.01743 -3.11753 -1.08383 3.05606 0.95596 -3.09194 1.04794 -1.05216 -0.05394 3.09248 2.16939 -0.96737 -2.12627 1.02015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.008783 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.040812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 14 14 14 7 14 12 28 8 13 29 13 8 9 22 8 10 11 12 13 15 16 17 18 19 20 21 23 24 25 26 27 1.9302 1.8836 1.8904 1.3861 1.2732 1.3981 0.9948 1.2466 1.3781 1.4651 1.0282 1.5536 1.5529 1.5399 1.5527 1.5274 1.111 1.1046 1.1046 1.1037 1.1037 1.1035 1.1036 1.0998 1.1014 1.1013 1.0998 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 9 1 1 1 8 8 10 3 3 6 6 6 6 12 12 13 7 7 7 16 16 17 7 7 7 19 19 20 2 2 2 9 9 23 4 4 5 1 1 1 25 25 26 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 28 29 9 22 22 8 10 11 10 11 11 6 7 7 12 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 23 24 23 24 24 5 9 9 25 26 27 26 27 27 101.8883 95.8988 109.891 120.317 119.2632 119.926 112.6467 104.2526 111.0618 107.5491 110.2252 110.9105 121.9716 120.4629 117.4391 113.686 112.2961 108.2206 109.6322 105.3606 107.1978 109.0866 111.7021 110.1082 108.4965 108.7789 108.609 109.1029 110.0524 112.0755 109.4409 107.2418 108.8613 113.7819 109.6429 104.76 109.1328 109.558 109.8648 122.9319 112.6214 124.4461 105.9581 110.7559 110.445 109.6774 109.4454 110.4545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 7 28 28 28 29 29 9 9 22 22 8 8 8 22 22 22 1 1 10 10 11 11 1 1 1 8 8 8 11 11 11 1 1 1 8 8 8 10 10 10 6 6 6 13 13 13 15 15 15 6 6 12 12 15 1 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 14 14 14 12 12 12 13 13 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 8 10 11 25 26 27 9 23 24 5 9 3 7 3 7 12 13 15 12 13 15 3 6 3 6 3 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 2 23 24 2 23 24 4 5 4 5 4 70.9477 -172.7525 -53.2522 -170.3543 70.7707 -51.9213 -68.0171 54.5028 172.3521 1.6047 -178.1265 -5.9474 169.9791 -177.8805 -1.9541 77.1927 -157.6086 -39.4826 -110.9277 14.271 132.397 -162.5401 21.4688 83.1464 -92.8446 -37.8805 146.1284 -177.9312 -57.9957 62.7651 -58.1296 61.8059 -177.4333 62.4661 -177.5983 -56.8375 -178.3607 -58.2696 63.0222 56.0756 176.1667 -62.5415 -62.921 57.1701 178.4619 64.4986 -58.3013 -178.6285 -62.1101 175.09 54.7628 -177.1684 60.0316 -60.2956 -3.0609 177.2126 124.3303 -55.3961 -121.7903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.2204999999999 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689210 0.000000 3.701229 4.859549 0.000000 5.035206 3.764361 4.669317 0.000000 6.526617 3.758510 5.097403 2.267201 0.000000 3.067058 3.274902 2.309661 2.598778 3.613166 0.000000 1.836020 5.216874 2.428393 4.625269 6.009451 2.459026 0.000000 2.732770 4.312045 1.231505 3.864901 4.776755 1.387495 1.538482 0.000000 4.389104 2.813922 2.855843 2.402384 2.424656 1.444527 3.833362 2.485157 0.000000 2.728041 5.924059 3.477553 4.328079 6.078806 2.971725 1.534909 2.522635 4.324202 0.000000 2.759832 6.463866 2.785620 6.064674 7.274553 3.792386 1.532166 2.541065 5.024904 2.504007 0.000000 4.708825 1.823690 3.495881 3.517503 3.048171 2.466691 4.604634 3.304281 1.530743 5.413335 5.689389 0.000000 5.338253 3.237621 4.204553 1.354522 1.225043 2.456627 4.836423 3.696401 1.519572 4.901763 6.160182 2.534351 0.000000 1.804513 4.545481 3.504590 5.939668 6.906358 3.590121 2.741590 3.036948 4.578516 4.128211 3.094935 4.413663 5.844507 0.000000 4.975909 3.760507 2.501062 3.083727 2.690204 2.050378 4.065647 2.576924 1.097868 4.574380 5.020966 2.143000 2.096346 5.032715 0.000000 3.718950 6.480285 3.436554 4.461663 6.042638 3.292653 2.175110 2.753352 4.453935 1.096953 2.790333 5.712056 4.956845 4.913209 4.465925 0.000000 2.912687 5.426491 3.929487 3.493204 5.464871 2.717322 2.206926 2.815252 3.990367 1.095941 3.482572 5.123405 4.284411 4.461562 4.428455 1.757668 0.000000 2.972399 6.762797 4.391014 5.246773 7.114633 3.995238 2.190341 3.489331 5.382511 1.096516 2.719742 6.400167 5.929224 4.493530 5.663847 1.767010 1.770550 0.000000 3.738231 7.086623 2.844869 6.251228 7.369731 4.143812 2.170120 2.857123 5.258397 2.696215 1.097401 6.101705 6.319193 4.109816 5.053266 2.531227 3.741206 2.958167 0.000000 2.911654 7.170671 3.870847 6.771308 8.170873 4.630957 2.192872 3.502397 5.951948 2.811420 1.096146 6.589616 7.014571 3.433733 6.040273 3.236138 3.802698 2.580403 1.763726 0.000000 3.076724 6.398982 2.651580 6.550392 7.498226 4.069281 2.204740 2.755585 5.138736 3.479781 1.094512 5.551466 6.444716 2.735010 5.074603 3.759064 4.365924 3.775250 1.746882 1.777937 0.000000 2.755952 3.242543 3.199109 2.313327 3.863286 1.015646 2.569341 2.081768 2.120255 2.774386 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0.000000 2.907778 6.447974 3.598834 4.374009 5.882750 3.128345 2.213685 2.777631 4.219005 1.104605 3.518162 5.544663 4.787598 4.616586 4.180450 1.792864 0.000000 2.931891 7.412588 4.153476 5.931281 7.498456 4.273829 2.192787 3.478506 5.552785 1.103710 2.769924 6.645330 6.346871 4.527879 5.547226 1.795313 1.793438 0.000000 3.849725 6.422920 2.573981 6.615841 7.534740 4.084806 2.168327 2.731388 5.119342 2.800573 1.103679 5.544973 6.468872 4.260636 5.038523 2.599710 3.820117 3.134300 0.000000 3.029370 6.981908 3.922680 6.864870 8.256552 4.606021 2.180383 3.499135 5.928882 2.767954 1.103480 6.485697 7.071443 3.547830 6.086707 3.131831 3.780480 2.531554 1.801800 0.000000 3.103637 5.568509 3.113821 6.325983 7.444701 3.872047 2.206000 2.829296 5.035648 3.522906 1.103599 5.214053 6.316321 2.793695 5.325992 3.819344 4.386754 3.789127 1.777102 1.795264 0.000000 2.484588 3.602875 3.230332 2.201105 3.870953 1.028227 2.641275 2.083719 2.169571 3.362426 4.003022 3.238937 2.625189 3.187084 2.929854 4.014400 3.012716 4.181901 4.570296 4.705451 4.157619 0.000000 5.314411 2.486214 2.651481 4.433830 4.019493 2.770111 4.427389 2.982279 2.177128 5.465534 4.906007 1.099841 3.466299 4.997105 2.447091 5.452454 5.588159 6.456561 4.872591 5.991770 4.608170 3.638148 0.000000 6.330977 2.418203 4.031240 3.971127 2.718727 3.458528 5.688607 4.186790 2.183757 6.512353 6.460238 1.101383 2.711264 6.159625 2.456059 6.529410 6.349925 7.563329 6.469740 7.516961 6.258482 4.145429 1.801646 0.000000 2.429246 4.870698 5.471401 5.247018 7.028627 4.224420 3.912682 4.417113 5.389143 5.112360 4.306407 5.636745 5.889870 1.101272 6.272072 6.027253 5.280623 5.271550 5.343440 4.493293 3.871276 3.647710 5.713983 6.673830 0.000000 2.495121 5.383931 4.788282 6.140241 7.693210 4.354654 3.237249 3.981334 5.619342 4.577625 2.992913 5.775340 6.517280 1.099792 6.294872 5.323539 5.112935 4.649206 4.010383 3.107253 2.367484 4.124702 5.511677 6.869396 1.799445 0.000000 2.492785 3.597009 3.940135 4.680701 6.029866 3.014340 3.055681 3.077086 4.071507 4.520574 3.391392 4.100386 4.913618 1.102462 4.895352 5.205398 4.806560 4.983210 4.235880 3.989045 2.798587 2.847840 4.005620 5.176064 1.799054 1.808977 0.000000 4.242636 1.386143 4.070027 4.009656 4.602000 2.901847 4.386397 3.538207 3.086033 5.728196 4.945507 2.456370 3.778149 3.292265 4.054428 6.199007 5.785000 6.489678 5.462306 5.811030 4.379565 3.046731 2.662325 3.361322 3.615124 4.007325 2.240106 0.000000 5.255300 4.412553 5.773912 0.994788 2.416925 3.617386 5.686288 4.938570 3.301577 5.938844 7.124591 4.298737 1.972463 5.898798 3.948387 6.477392 5.135794 6.733792 7.595391 7.789878 7.292033 3.149051 5.261930 4.544936 5.910708 6.966498 5.516222 4.748155 0.000000 0.7404220 0.3258915 0.3118828 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6856 LenP2D= 21801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.11810767473 -1388.97940485424 0.138702820491 -1389.32148462851 -0.342079774267 -1389.33828874815 -0.016804119639 -1389.49206017668 -0.153771428530 -1389.49912213158 -0.007061954907 -1389.50003151222 -0.000909380636 -1389.50036618350 -0.000334671283 -1389.50037785268 -0.000011669172 -1389.50052341465 -0.000145561977 -1389.50052325067 0.000000163982 -1389.50052363109 -0.000000380415 -1389.50052395576 -0.000000324679 -1389.50052401666 -0.000000060900 -1389.50052401863 -0.000000001964 -1389.50052401880 -0.000000000168 -1389.50052401884 -0.000000000040 -1389.50052401884 -0.000000000002 -1389.50052402 18 1.385519829411e+03 -5.716612153125e+03 1.723029162462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04859504e-01 -4.87342386e-01 7.15742832e-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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000359784 0.003198136 0.037138823 0.025647658 0.014924872 0.013969136 0.003212751 0.004271511 -0.050475982 -0.020688876 -0.008377385 0.022032200 0.035075806 -0.000057850 -0.013747593 -0.009109638 -0.000628257 0.000627652 -0.007261584 -0.018461367 -0.008664832 0.003083368 -0.005471044 0.040260533 -0.005943618 -0.006721504 -0.003246055 0.002279310 -0.005636865 0.003776554 -0.001137303 -0.004475868 -0.008889524 0.002030841 -0.001192459 -0.017175720 -0.013492919 0.012503123 -0.009341345 -0.004331450 0.025971278 -0.006864755 -0.000027625 0.000085448 -0.008618932 0.000121325 -0.003013794 -0.004928461 0.004287706 0.001006215 0.004431504 -0.004939480 0.001301164 0.002319132 0.001666997 -0.004388048 -0.003733524 -0.001345319 0.000731587 0.006585538 0.001339503 0.004265289 -0.002229043 -0.001249618 -0.001174782 0.005024450 -0.004326657 -0.003021002 -0.004936530 0.005128995 0.000978640 -0.000159469 0.000471323 0.004200071 0.004404794 -0.003589203 -0.000907220 -0.004423787 0.004628863 -0.002259206 -0.005552886 -0.020570952 -0.003013077 0.008135781 0.009399580 -0.004637607 0.004282341 0.050475982 0.011993152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1389.51853185489 -1389.51861743769 -0.000085582796 -1389.51861615600 0.000001281685 -1389.51861847392 -0.000002317915 -1389.51841649250 0.000201981420 -1389.51841651891 -0.000000026410 -1389.51841663345 -0.000000114538 -1389.51841699065 -0.000000357206 -1389.51841701183 -0.000000021181 -1389.51841701234 -0.000000000507 -1389.51841701279 -0.000000000452 -1389.51841701282 -0.000000000027 -1389.51841701283 -0.000000000006 -1389.51841701 13 1.384550279433e+03 -5.666041881967e+03 1.698436219894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.089407 -88.087335 -18.833625 -18.786114 -18.745102 -14.038324 -10.059906 -10.011794 -9.980707 -9.964680 -9.943135 -9.929970 -9.904466 -9.896323 -7.690180 -7.689226 -5.713559 -5.712440 -5.708752 -5.707923 -5.699262 -5.697675 -1.039017 -0.960043 -0.958753 -0.862978 -0.767763 -0.739872 -0.696166 -0.683927 -0.633801 -0.614419 -0.596983 -0.575888 -0.547182 -0.525350 -0.491208 -0.451381 -0.438781 -0.429782 -0.426032 -0.411098 -0.404139 -0.392890 -0.391420 -0.382158 -0.375044 -0.368179 -0.356676 -0.354989 -0.349415 -0.333885 -0.327958 -0.324537 -0.309663 -0.297733 -0.293699 -0.280588 -0.256331 -0.234305 -0.224904 -0.211211 -0.199627 -0.071499 -0.043049 -0.015453 -0.000274 0.004012 0.010219 0.019200 0.078748 0.090425 0.095937 0.107397 0.109385 0.119561 0.123880 0.128148 0.132149 0.146022 0.154219 0.158595 0.162494 0.172291 0.177520 0.181304 0.186630 0.196906 0.200638 0.208248 0.231918 0.236285 0.244819 0.260713 0.265125 0.281930 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74106 1.22732 0.97828 1.00780 1.07030 0.88342 1.81194 1.78876 1.79394 0.20935 0.21256 0.21259 0.86531 0.57440 0.62953 0.97424 0.33232 0.54454 0.74104 1.22738 0.97711 1.00949 1.07420 0.87576 1.79329 1.79634 1.80644 0.21139 0.21191 0.21028 0.64014 0.66515 0.79552 0.50725 0.61745 0.84717 1.13251 0.85919 0.97124 0.86365 1.30181 1.04702 1.02917 0.45088 0.39103 0.22476 1.13235 0.85941 0.95314 0.88210 1.18585 1.26390 1.00077 0.41666 0.51423 0.22113 1.13255 0.85913 0.97934 0.85236 1.06272 1.01825 1.29163 0.20730 0.36676 0.44552 1.15915 0.83110 0.82298 0.72201 0.94217 1.15494 1.01931 0.09015 0.46854 0.18296 1.17452 0.81389 0.71054 0.73143 0.87276 0.85424 0.79079 0.14392 0.06950 0.08238 1.17457 0.81400 0.78711 0.25754 0.88846 0.73044 0.85249 0.03060 0.16880 0.01407 1.17433 0.81411 0.73603 0.55940 0.78228 0.93409 0.89438 -0.00938 0.12643 0.09979 1.17425 0.81427 0.72475 0.70110 0.93461 0.83402 0.93468 0.22300 0.10080 0.22696 1.17424 0.81431 0.72418 0.69794 0.87413 0.92694 0.90889 0.16010 0.22306 0.16889 1.17435 0.81417 0.71690 0.79705 0.97486 0.77427 0.88500 0.31491 0.09344 0.17249 1.17468 0.81390 0.80889 0.24657 0.89130 0.71198 0.81682 0.09658 0.16921 0.08620 1.17427 0.81435 0.72104 0.82620 0.95189 0.80051 0.94033 0.24924 0.14891 0.22309 0.50193 0.20869 0.50650 0.24938 0.50890 0.26008 0.50811 0.25070 0.50474 0.24104 0.50883 0.26249 0.51184 0.26045 0.47189 0.16077 0.50615 0.17901 0.50651 0.19250 0.50528 0.23492 0.50837 0.21967 0.50909 0.23438 0.49437 0.41588 0.46837 0.13650 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 S S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.142345 -0.007295 -0.271252 -0.429540 -0.215549 -0.393324 -0.243967 0.281907 -0.111461 -0.668437 -0.672672 -0.717461 0.183867 -0.849828 0.289376 0.244127 0.231018 0.241191 0.254226 0.228683 0.227710 0.367349 0.314838 0.300987 0.259799 0.271958 0.256525 0.089752 0.395127 0.00000 -8.10509768e-01 -9.24532790e-03 9.04346993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0601 -0.0235 2.2986 3.0868 -105.3602 -98.7296 -101.4982 -5.9109 4.4795 -0.2881 -3.4975 3.1331 0.3645 -5.9109 4.4795 -0.2881 -35.2607 -83.2420 -11.0266 -19.6609 -27.5596 -5.7839 48.5251 -17.4921 2.6974 -3.6682 -3379.7388 -1262.9445 -869.7932 -203.3774 206.9611 -283.3443 57.4445 194.6525 7.7396 -734.9478 -609.4899 -350.7418 1.6671 42.2705 -99.2038 0 -1389.518417 2.568E-9 9.789E-6 -2.6003341,2.3293541,0.27098,-4.394617,3.3304216,-0.2142042 C01 [X(C8H15N1O3S2)] -0.8105098 -0.0092453 0.904347 @ -0.000007943 -0.000017134 -0.000015678 -0.000009803 -0.000008853 -0.000006670 0.000002346 -0.000001687 -0.000010867 0.000013879 0.000006364 -0.000009675 0.000004276 0.000006803 0.000005713 -0.000001976 -0.000004435 -0.000022356 -0.000016265 0.000022422 0.000011155 0.000023572 0.000009202 0.000029225 0.000002494 -0.000020445 0.000015573 0.000009190 -0.000025611 0.000003524 -0.000002630 -0.000010398 -0.000001658 -0.000001592 0.000020835 -0.000020640 -0.000020166 0.000002192 0.000000168 -0.000003977 0.000007873 0.000012019 0.000000515 0.000005651 0.000006675 -0.000000627 0.000000305 0.000007626 -0.000001060 0.000010821 -0.000000225 0.000003398 0.000000204 0.000002490 0.000005233 -0.000004108 0.000010120 0.000003359 -0.000003248 -0.000000365 0.000002120 -0.000004533 0.000004285 0.000000807 0.000008912 0.000003125 -0.000000933 -0.000003206 -0.000001322 -0.000003030 -0.000002527 0.000001482 -0.000001388 0.000000053 -0.000008801 0.000001776 -0.000008270 -0.000009280 -0.000005664 0.000003150 -0.000005952 0.000002953 0.000000203 -0.000001245 0.000001138 0.000009465 0.000001553 222.2204999999999 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000053027 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2204999999999 0 1 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8958.inp" -scrdir="/scratch/" chk=000053027-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053027 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000153 0.000052 0.058106 0.016228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.637580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.5369610897 186 420 186 63 63 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 29 29 29 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 0 222.2204999999999 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343187 0.000000 4.094490 4.575415 0.000000 4.455377 3.828514 4.802785 0.000000 6.351870 3.766523 5.174664 2.324538 0.000000 3.034816 3.350386 2.319144 2.622798 3.667876 0.000000 1.930224 5.353572 2.457726 4.744033 6.114775 2.507246 0.000000 2.906699 4.225457 1.273188 3.948379 4.851106 1.378141 1.553623 0.000000 4.477962 2.889960 2.800604 2.435236 2.457822 1.465146 3.868469 2.466662 0.000000 2.759228 6.537350 3.181770 5.088549 6.488361 3.305650 1.552937 2.506054 4.507948 0.000000 2.869361 6.045398 2.872243 6.161351 7.359162 3.731272 1.539855 2.537523 4.969224 2.547494 0.000000 5.287094 1.890436 3.232411 3.553108 3.012218 2.526901 4.684266 3.231234 1.552679 5.631233 5.443327 0.000000 5.106476 3.276066 4.262372 1.398078 1.246570 2.485503 4.924863 3.745767 1.527414 5.360211 6.209158 2.517423 0.000000 1.883570 4.620729 4.484757 5.102041 6.742050 3.563204 2.961679 3.497647 4.815375 4.296503 3.246409 5.075862 5.563392 0.000000 5.057536 3.827677 2.559684 3.156705 2.757056 2.097390 4.076271 2.623378 1.111043 4.449830 5.111855 2.135218 2.137974 5.589558 0.000000 3.768502 6.903146 2.927074 5.614158 6.674944 3.697762 2.180249 2.706979 4.669892 1.104563 2.800072 5.739657 5.647698 5.124487 4.357126 0.000000 2.907778 6.447973 3.598833 4.374008 5.882749 3.128344 2.213685 2.777631 4.219004 1.104605 3.518162 5.544662 4.787597 4.616586 4.180450 1.792864 0.000000 2.931891 7.412588 4.153477 5.931280 7.498457 4.273829 2.192787 3.478506 5.552784 1.103711 2.769925 6.645330 6.346871 4.527879 5.547226 1.795313 1.793438 0.000000 3.849726 6.422920 2.573981 6.615840 7.534740 4.084806 2.168327 2.731387 5.119342 2.800573 1.103680 5.544973 6.468871 4.260636 5.038523 2.599710 3.820117 3.134301 0.000000 3.029370 6.981908 3.922680 6.864869 8.256552 4.606022 2.180382 3.499135 5.928882 2.767954 1.103481 6.485697 7.071443 3.547831 6.086707 3.131831 3.780480 2.531554 1.801801 0.000000 3.103637 5.568508 3.113821 6.325982 7.444701 3.872047 2.205999 2.829295 5.035648 3.522905 1.103598 5.214053 6.316320 2.793695 5.325992 3.819343 4.386754 3.789126 1.777102 1.795264 0.000000 2.484589 3.602875 3.230332 2.201104 3.870953 1.028226 2.641276 2.083719 2.169570 3.362426 4.003021 3.238936 2.625188 3.187085 2.929853 4.014401 3.012716 4.181901 4.570296 4.705452 4.157618 0.000000 5.314412 2.486213 2.651481 4.433829 4.019493 2.770112 4.427389 2.982279 2.177129 5.465534 4.906007 1.099841 3.466298 4.997105 2.447092 5.452455 5.588158 6.456561 4.872591 5.991771 4.608170 3.638147 0.000000 6.330976 2.418202 4.031240 3.971126 2.718727 3.458528 5.688607 4.186790 2.183757 6.512353 6.460237 1.101382 2.711263 6.159624 2.456059 6.529411 6.349924 7.563328 6.469739 7.516961 6.258481 4.145428 1.801645 0.000000 2.429246 4.870698 5.471402 5.247018 7.028627 4.224420 3.912682 4.417113 5.389144 5.112361 4.306407 5.636745 5.889870 1.101272 6.272072 6.027253 5.280623 5.271550 5.343440 4.493293 3.871276 3.647710 5.713983 6.673829 0.000000 2.495120 5.383930 4.788282 6.140240 7.693210 4.354654 3.237248 3.981333 5.619341 4.577625 2.992912 5.775339 6.517280 1.099791 6.294872 5.323538 5.112934 4.649206 4.010383 3.107253 2.367484 4.124702 5.511676 6.869395 1.799445 0.000000 2.492785 3.597009 3.940135 4.680700 6.029866 3.014340 3.055681 3.077086 4.071507 4.520574 3.391392 4.100386 4.913618 1.102461 4.895352 5.205398 4.806559 4.983210 4.235881 3.989045 2.798587 2.847840 4.005620 5.176063 1.799054 1.808976 0.000000 4.242635 1.386143 4.070027 4.009655 4.602000 2.901847 4.386397 3.538207 3.086033 5.728195 4.945506 2.456370 3.778149 3.292265 4.054429 6.199007 5.785000 6.489678 5.462306 5.811030 4.379565 3.046730 2.662325 3.361322 3.615124 4.007325 2.240106 0.000000 5.255300 4.412553 5.773912 0.994788 2.416925 3.617386 5.686288 4.938570 3.301577 5.938844 7.124590 4.298737 1.972463 5.898798 3.948387 6.477393 5.135794 6.733792 7.595390 7.789878 7.292032 3.149051 5.261929 4.544935 5.910707 6.966497 5.516222 4.748154 0.000000 C8H15NO3S2 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 0 222.2204999999999 AuxInfo=1/0/N:10,11,14,12,9,13,8,7,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,11.1,12.1/rA:29SSO1OO1NCC3CCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s6s7;s6;s7;s7;s2s9;s4s5s9;s1;s9;s10;s10;s10;s11;s11;s11;s6;s12;s12;s14;s14;s14;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7404220 0.3258915 0.3118829 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= 7503 NPrTT= 36383 LenC2= 6856 LenP2D= 21801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.13770751218 -1388.85554551547 0.282161996705 -1389.31316853938 -0.457623023912 -1389.34257331535 -0.029404775963 -1389.50705016839 -0.164476853045 -1389.51698535233 -0.009935183934 -1389.51802077535 -0.001035423025 -1389.51850047579 -0.000479700439 -1389.51852148279 -0.000021006997 -1389.51846069096 0.000060791828 -1389.51846069103 -0.000000000069 -1389.51846100700 -0.000000315976 -1389.51846111644 -0.000000109433 -1389.51846117069 -0.000000054258 -1389.51846117463 -0.000000003939 -1389.51846117469 -0.000000000055 -1389.51846117470 -0.000000000016 -1389.51846117472 -0.000000000018 -1389.51846117 18 1.384550007885e+03 -5.666041492070e+03 1.698436061920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.61D-15 1.11D-09 XBig12= 1.72D+02 4.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.61D-15 1.11D-09 XBig12= 8.17D+01 2.99D+00. 87 vectors produced by pass 2 Test12= 8.61D-15 1.11D-09 XBig12= 3.40D-01 8.09D-02. 87 vectors produced by pass 3 Test12= 8.61D-15 1.11D-09 XBig12= 2.12D-04 1.60D-03. 55 vectors produced by pass 4 Test12= 8.61D-15 1.11D-09 XBig12= 1.76D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 8.61D-15 1.11D-09 XBig12= 1.65D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 8.61D-15 1.11D-09 XBig12= 4.13D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.804 0.003 128.098 0.998 -10.891 125.635 234.995 3.720 214.072 -4.054 -35.999 250.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.700S 2017-05-18T02:26:50.000+02:00 -88.08940 -88.08736 -18.83363 -18.78611 -18.74510 -14.03833 -10.05991 -10.01180 -9.98071 -9.96468 -9.94314 -9.92997 -9.90446 -9.89632 -7.69018 -7.68925 -5.71356 -5.71246 -5.70875 -5.70794 -5.69926 -5.69770 -1.03901 -0.96004 -0.95875 -0.86298 -0.76776 -0.73987 -0.69617 -0.68393 -0.63380 -0.61442 -0.59698 -0.57589 -0.54718 -0.52535 -0.49121 -0.45138 -0.43878 -0.42978 -0.42603 -0.41110 -0.40414 -0.39289 -0.39142 -0.38216 -0.37504 -0.36818 -0.35667 -0.35499 -0.34942 -0.33389 -0.32796 -0.32454 -0.30966 -0.29774 -0.29370 -0.28058 -0.25633 -0.23431 -0.22490 -0.21123 -0.19963 -0.07150 -0.04305 -0.01546 -0.00028 0.00401 0.01022 0.01919 0.07874 0.09042 0.09592 0.10741 0.10939 0.11956 0.12388 0.12814 0.13214 0.14602 0.15422 0.15859 0.16249 0.17229 0.17752 0.18130 0.18663 0.19691 0.20063 0.20825 0.23191 0.23626 0.24479 0.26070 0.26513 0.28195 0.28585 0.29919 0.30054 0.30779 0.31895 0.32939 0.33986 0.34377 0.35051 0.38747 0.39705 0.40929 0.41305 0.42622 0.44338 0.45955 0.47173 0.47644 0.49034 0.49781 0.51624 0.53228 0.55052 0.56470 0.57861 0.58831 0.59113 0.61292 0.63402 0.64375 0.65593 0.68651 0.70718 0.73536 0.74636 0.76366 0.78378 0.82114 0.83810 0.85701 0.86221 0.87486 0.88872 0.90088 0.92355 0.93856 0.96414 0.98538 1.00885 1.03270 1.05874 1.06980 1.08206 1.09020 1.11341 1.14281 1.15808 1.15928 1.18898 1.20571 1.23087 1.25560 1.28896 1.33441 1.48272 1.58675 1.67759 1.72265 5.12176 5.14455 5.14803 5.15580 5.17291 5.23668 7.33629 7.46060 22.36724 22.42645 22.53092 22.55172 22.58702 22.59598 22.62798 22.64334 31.50436 41.43278 41.51585 41.56357 191.55992 191.70321 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 S S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.142311 -0.007265 -0.271238 -0.429511 -0.215551 -0.393131 -0.243766 0.281680 -0.111857 -0.668496 -0.672739 -0.717307 0.183947 -0.849787 0.289399 0.244117 0.231029 0.241199 0.254230 0.228692 0.227712 0.367380 0.314805 0.300983 0.259797 0.271946 0.256513 0.089779 0.395130 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 S S O O O N C C C C C C C C 0.142311 0.082514 -0.271238 -0.034380 -0.215551 -0.025751 -0.243766 0.281680 0.177542 0.047849 0.037896 -0.101519 0.183947 -0.061531 0.00000 8.74760230e-01 1.54343340e-01 -8.27824858e-01 1.48803996e+02 2.64056381e-03 1.28098127e+02 9.97931362e-01 -1.08913937e+01 1.25634795e+02 -1.8553 0.0007 0.0014 0.0016 8.4327 12.2615 23.8707 46.9992 58.7534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5222 46.9812 58.7497 67.4950 77.8355 85.9480 100.2815 140.2178 160.5208 172.9047 193.3823 208.3506 220.6937 232.9149 246.3321 253.2513 303.7647 317.3956 325.9581 360.2301 384.8183 453.7841 468.7241 518.9394 564.7037 614.0825 645.8971 658.7084 671.2939 708.3298 726.6691 737.9422 747.8169 821.1803 885.0249 927.1925 936.9739 950.0566 964.1002 976.5153 999.1238 1008.6336 1080.4655 1121.4151 1130.4490 1166.6139 1176.5355 1193.0791 1226.7438 1243.4613 1284.9499 1317.5571 1334.0891 1337.6494 1373.6377 1390.9362 1429.2895 1445.2565 1451.2072 1458.8004 1465.1714 1470.6683 1471.9858 1490.3273 1584.6015 1674.8405 2429.8988 2973.5736 2987.4021 2996.6150 3002.9319 3056.8730 3089.1592 3095.0745 3095.7919 3103.6187 3117.1635 3134.5950 3137.2340 3445.9151 3528.3536 4.4082 7.6363 5.7483 10.1769 3.5898 6.3691 4.9149 1.1624 2.7746 1.2509 2.5148 1.5507 2.2703 2.9779 3.7701 1.1029 3.1969 3.2274 4.0624 3.8906 8.6039 4.7099 3.4712 3.5939 3.4867 2.6599 2.0462 4.9094 3.9975 3.2147 2.9771 1.3684 1.5042 3.6975 2.6558 3.6105 2.0897 1.4981 1.1846 1.2712 2.2560 1.2974 1.7544 2.9630 1.9534 3.4918 1.3323 2.1909 1.5789 1.4402 1.5069 1.6098 1.4605 1.2788 1.1812 1.1858 1.0789 1.0560 1.0642 1.1958 1.2912 1.2548 1.0634 1.1004 8.4163 9.4326 1.0379 1.0811 1.0341 1.0347 1.0296 1.0578 1.1007 1.0991 1.1009 1.1010 1.1027 1.1040 1.1081 1.0783 1.0644 0.0014 0.0099 0.0117 0.0273 0.0128 0.0277 0.0291 0.0135 0.0421 0.0220 0.0554 0.0397 0.0651 0.0952 0.1348 0.0417 0.1738 0.1916 0.2543 0.2975 0.7507 0.5714 0.4493 0.5702 0.6551 0.5910 0.5030 1.2551 1.0614 0.9503 0.9262 0.4390 0.4956 1.4691 1.2256 1.8288 1.0809 0.7967 0.6487 0.7142 1.3269 0.7776 1.2067 2.1954 1.4707 2.8000 1.0866 1.8374 1.3999 1.3120 1.4659 1.6465 1.5315 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