Gaussian 09 GINC-KIMIK2073 CBGUSER 000283870 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.24956099999986 0 1 AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:29SS1P4NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3253.inp" -scrdir="/scratch/" chk=000283870.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 000283870 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 31 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 R30 R31 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 3 4 7 5 8 6 9 10 11 12 18 19 20 13 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 2.1108 1.7603 1.9287 1.7772 1.8382 1.4204 1.4854 1.4152 1.4074 1.3898 1.397 1.3955 1.1052 1.1063 1.1063 1.3961 1.0873 1.3992 1.0911 1.3991 1.0939 1.4007 1.0964 1.3999 1.091 1.0877 1.3996 1.0885 1.398 1.0889 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 5 4 4 6 1 1 5 3 3 11 4 4 4 18 18 19 5 5 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 2 4 7 4 7 7 5 8 8 6 9 9 5 10 10 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 92.957 118.978 96.7102 104.4384 115.271 114.1683 105.0169 112.9724 116.3805 118.8287 117.5558 123.4575 118.82 117.8578 120.5505 121.5888 119.7736 118.8055 121.4199 109.4175 110.3777 113.7883 106.6986 108.1581 108.1352 119.3715 120.4318 120.1949 119.043 120.7481 120.2078 119.1228 121.9113 118.9653 119.0604 122.1209 118.8181 121.1387 119.2877 119.5735 120.0305 119.8839 120.0847 120.0487 119.946 120.0052 120.1062 119.8025 120.0912 120.2412 119.8456 119.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 6 6 6 3 3 1 1 2 2 7 7 1 1 2 2 4 4 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 6 6 1 1 5 5 3 3 12 12 3 3 11 11 5 5 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 25 25 11 11 27 27 12 12 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 6 6 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 2 4 7 5 10 5 8 5 8 5 8 11 12 11 12 11 12 6 9 6 9 18 19 20 18 19 20 1 10 1 10 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 29 114.8791 -8.9363 -116.3754 3.319 -176.0789 13.8977 156.5393 -112.6138 30.0279 120.8453 -96.5131 66.966 -112.6759 -161.4376 18.9205 -34.22 146.138 -14.2505 170.5065 -155.8971 28.86 165.2958 48.1701 -73.6065 -54.3254 -171.4511 66.7723 6.1289 -174.4797 -178.4005 0.9909 174.252 -5.263 -0.9342 179.5508 178.9569 -0.6672 -0.4182 179.9577 -179.6018 0.6682 0.0306 -179.6995 179.3784 -0.921 -0.2574 179.4431 0.3381 -179.7619 179.8543 -0.2457 -0.204 -179.8648 179.4223 -0.2385 0.2077 -179.9136 179.9457 -0.1755 0.2468 -179.8588 -179.4637 0.4307 0.2433 179.9034 -179.6564 0.0037 -0.2171 179.8076 179.9042 -0.071 -0.0129 179.9624 -179.907 0.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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= 9591 NPrTT= 46750 LenC2= 8529 LenP2D= 26519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00486 0.00879 0.01093 0.01554 0.01638 0.01752 0.01870 0.02058 0.02085 0.02095 0.02097 0.02099 0.02103 0.02104 0.02108 0.02114 0.02117 0.02124 0.02126 0.02165 0.02371 0.06576 0.07107 0.07345 0.08838 0.10961 0.13383 0.15583 0.15933 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16034 0.16129 0.17110 0.20877 0.21998 0.22003 0.22012 0.22123 0.22891 0.23339 0.23851 0.24527 0.24784 0.24991 0.26700 0.28161 0.33002 0.33011 0.33145 0.34082 0.34337 0.34374 0.34691 0.34710 0.34812 0.34953 0.35003 0.35103 0.35148 0.36210 0.38967 0.41642 0.41671 0.41994 0.42892 0.44184 0.45220 0.45772 0.45793 0.45933 0.46176 0.46603 0.50593 RFO step: Lambda=-1.23760328D-07. 1 2 3 0.00165164 0.00000141 0.00000000 0.00000242 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D73 D74 D75 4.38900 3.46465 3.92809 3.37763 3.51282 2.67254 2.78582 2.69760 2.68274 2.65992 2.67422 2.66993 2.08825 2.08275 2.09293 2.66913 2.06681 2.67429 2.06913 2.66750 2.06949 2.67056 2.07210 2.66906 2.07005 2.06839 2.67544 2.06981 2.67201 2.06959 2.07056 1.59038 2.12081 1.58990 1.83275 2.05471 1.98552 1.82320 2.07341 2.05262 2.09917 2.06030 2.15044 2.07244 2.04701 2.12315 2.11302 2.08746 2.08291 2.11280 1.91432 1.91344 1.95226 1.88622 1.90626 1.89003 2.09441 2.09746 2.09131 2.08870 2.09434 2.10015 2.08124 2.09558 2.10637 2.08213 2.08474 2.11629 2.10777 2.08074 2.09461 2.08972 2.09000 2.10343 2.09708 2.08993 2.09616 2.09653 2.08948 2.09717 2.09655 2.09252 2.09412 1.90854 -0.25369 -2.09136 0.18707 -2.95579 0.33034 3.11404 -1.88477 0.89893 2.17704 -1.32245 0.93796 -2.19705 -2.98590 0.16227 -0.72252 2.42565 -0.27381 2.86743 -3.04773 0.09351 2.45600 0.38751 -1.70932 -1.04899 -3.11749 1.06888 -0.00307 3.13978 3.13886 -0.00147 3.12364 -0.01612 -0.01830 3.12512 -3.12044 0.01837 0.01984 -3.12453 3.13944 -0.00210 -0.00885 3.13280 3.13957 -0.00910 0.00466 3.13917 0.01990 -3.13437 -3.12352 0.00539 -0.01836 3.13289 3.12602 -0.00591 0.00798 -3.13933 -3.13366 0.00221 0.00041 -3.14113 -3.13397 0.00768 -0.00139 3.13047 -3.13020 0.00166 -0.00305 3.13702 -3.13890 0.00117 -0.00120 -3.14127 3.14034 0.00027 0.00005 0.00009 0.00002 0.00009 0.00002 -0.00009 0.00002 0.00000 0.00001 -0.00002 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00045 -0.00021 0.00039 0.00020 -0.00030 -0.00001 0.00005 -0.00005 0.00001 0.00005 0.00005 -0.00001 0.00001 -0.00003 0.00012 0.00004 0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00007 0.00063 -0.00005 -0.00044 -0.00035 0.00009 0.00002 0.00007 -0.00027 0.00024 0.00004 -0.00010 0.00006 -0.00003 0.00009 -0.00006 0.00007 -0.00015 0.00008 -0.00013 -0.00002 0.00000 -0.00020 0.00022 0.00013 -0.00002 0.00013 -0.00011 0.00004 -0.00008 0.00005 -0.00010 -0.00009 0.00019 -0.00003 -0.00022 0.00025 -0.00002 -0.00005 0.00007 0.00000 -0.00006 0.00006 0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00034 -0.00015 -0.00011 0.00023 0.00038 0.00015 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0.00002 0.00001 0.00006 -0.00001 0.00004 0.00005 -0.00012 -0.00002 0.00006 -0.00008 0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00006 -0.00005 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00035 -0.00023 -0.00020 0.00030 0.00001 0.00015 -0.00017 -0.00025 -0.00056 -0.00007 -0.00038 -0.00060 -0.00070 -0.00018 -0.00028 -0.00044 -0.00054 0.00001 0.00011 0.00034 0.00045 0.00056 0.00047 0.00048 0.00024 0.00014 0.00016 -0.00026 0.00004 -0.00035 -0.00006 0.00009 -0.00001 0.00020 0.00009 0.00039 0.00018 0.00009 -0.00013 -0.00008 -0.00012 0.00002 -0.00002 0.00001 0.00018 -0.00010 0.00008 -0.00036 -0.00008 -0.00026 0.00003 -0.00025 -0.00015 -0.00003 0.00007 0.00006 0.00001 0.00010 0.00004 0.00009 0.00013 -0.00009 -0.00004 0.00039 0.00029 0.00010 0.00000 -0.00007 -0.00009 -0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 0.00034 0.00050 -0.00014 0.00055 0.00022 -0.00032 0.00003 0.00003 0.00003 -0.00006 0.00000 0.00004 0.00002 0.00000 -0.00004 0.00006 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00109 -0.00016 -0.00062 -0.00054 0.00005 0.00004 0.00002 -0.00035 0.00022 0.00017 -0.00003 -0.00014 -0.00015 0.00003 0.00012 0.00005 -0.00014 0.00009 -0.00007 -0.00003 0.00004 -0.00015 0.00010 0.00011 0.00005 0.00004 -0.00009 -0.00002 -0.00002 0.00004 -0.00009 -0.00006 0.00015 -0.00004 -0.00016 0.00020 0.00002 -0.00007 0.00006 -0.00003 -0.00006 0.00009 0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00070 -0.00038 -0.00031 0.00052 0.00038 0.00030 0.00004 -0.00068 -0.00094 -0.00039 -0.00064 -0.00246 -0.00260 -0.00148 -0.00163 -0.00212 -0.00227 0.00000 -0.00023 0.00038 0.00015 0.00057 0.00081 0.00067 0.00027 0.00051 0.00037 -0.00043 -0.00028 -0.00021 -0.00007 0.00028 0.00013 0.00005 -0.00009 0.00032 0.00018 0.00018 0.00003 -0.00008 -0.00005 0.00007 0.00010 0.00008 0.00032 -0.00007 0.00017 -0.00014 0.00006 0.00001 0.00020 -0.00026 -0.00012 -0.00012 0.00002 -0.00002 -0.00008 -0.00004 -0.00011 0.00002 0.00004 -0.00023 -0.00021 0.00024 0.00011 0.00005 -0.00009 -0.00004 -0.00006 0.00003 0.00001 0.00004 0.00006 0.00002 0.00004 4.38934 3.46515 3.92795 3.37818 3.51304 2.67222 2.78586 2.69762 2.68278 2.65986 2.67421 2.66996 2.08827 2.08276 2.09289 2.66919 2.06682 2.67431 2.06913 2.66746 2.06947 2.67056 2.07212 2.66903 2.07005 2.06838 2.67544 2.06982 2.67198 2.06959 2.07056 1.59035 2.12189 1.58974 1.83212 2.05418 1.98557 1.82324 2.07343 2.05227 2.09940 2.06047 2.15041 2.07230 2.04686 2.12318 2.11315 2.08750 2.08277 2.11289 1.91425 1.91342 1.95229 1.88607 1.90635 1.89014 2.09446 2.09750 2.09122 2.08868 2.09432 2.10019 2.08115 2.09552 2.10651 2.08209 2.08458 2.11650 2.10778 2.08066 2.09467 2.08968 2.08995 2.10351 2.09712 2.08994 2.09611 2.09650 2.08951 2.09718 2.09659 2.09247 2.09412 1.90784 -0.25407 -2.09167 0.18759 -2.95541 0.33063 3.11408 -1.88545 0.89800 2.17665 -1.32309 0.93550 -2.19966 -2.98738 0.16064 -0.72464 2.42338 -0.27381 2.86721 -3.04735 0.09366 2.45657 0.38832 -1.70865 -1.04872 -3.11698 1.06924 -0.00349 3.13950 3.13865 -0.00154 3.12392 -0.01599 -0.01825 3.12502 -3.12011 0.01856 0.02002 -3.12450 3.13936 -0.00216 -0.00878 3.13289 3.13965 -0.00878 0.00459 3.13934 0.01976 -3.13432 -3.12351 0.00560 -0.01862 3.13277 3.12591 -0.00589 0.00797 -3.13942 -3.13371 0.00210 0.00043 -3.14109 -3.13420 0.00747 -0.00114 3.13057 -3.13015 0.00157 -0.00309 3.13696 -3.13887 0.00118 -0.00116 -3.14121 3.14036 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.007776 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.085049e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 3 4 7 5 8 6 9 10 11 12 18 19 20 13 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 2.3226 1.8334 2.0787 1.7874 1.8589 1.4142 1.4742 1.4275 1.4196 1.4076 1.4151 1.4129 1.1051 1.1021 1.1075 1.4124 1.0937 1.4152 1.0949 1.4116 1.0951 1.4132 1.0965 1.4124 1.0954 1.0945 1.4158 1.0953 1.414 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 5 4 4 6 1 1 5 3 3 11 4 4 4 18 18 19 5 5 13 6 6 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 2 4 7 4 7 7 5 8 8 6 9 9 5 10 10 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 91.1222 121.5132 91.0944 105.0088 117.7265 113.762 104.4615 118.7974 117.6062 120.2738 118.0466 123.2114 118.742 117.285 121.6476 121.0673 119.6025 119.3419 121.0546 109.6824 109.6323 111.8561 108.0725 109.2205 108.2909 120.0009 120.1757 119.8233 119.6735 119.9967 120.3296 119.2463 120.0678 120.6859 119.2972 119.4468 121.2547 120.7662 119.2174 120.0124 119.7319 119.7484 120.5174 120.154 119.7439 120.1013 120.1225 119.7186 120.1588 120.1236 119.8923 119.984 -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|-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 D72 D73 D74 6 6 6 3 3 1 1 2 2 7 7 1 1 2 2 4 4 3 3 8 8 3 3 3 5 5 5 4 4 9 9 4 4 6 6 1 1 5 5 3 3 12 12 3 3 11 11 5 5 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 25 25 11 11 27 27 12 12 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 6 6 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 2 4 7 5 10 5 8 5 8 5 8 11 12 11 12 11 12 6 9 6 9 18 19 20 18 19 20 1 10 1 10 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 109.351 -14.5354 -119.8262 10.7182 -169.3544 18.9269 178.4212 -107.9891 51.5051 124.735 -75.7708 53.7411 -125.882 -171.0793 9.2976 -41.3976 138.9793 -15.6879 164.2918 -174.6222 5.3576 140.7186 22.2025 -97.9366 -60.1027 -178.6188 61.2421 -0.1758 179.8964 179.8435 -0.0843 178.9716 -0.9235 -1.0488 179.0562 -178.7879 1.0527 1.1368 -179.0226 179.8764 -0.1204 -0.5071 179.496 179.8844 -0.5212 0.2669 179.8614 1.1401 -179.5864 -178.9644 0.3091 -1.052 179.5016 179.1079 -0.3384 0.4574 -179.8705 -179.5458 0.1264 0.0235 -179.9733 -179.5634 0.4398 -0.0794 179.3626 -179.3472 0.0949 -0.1749 179.738 -179.8459 0.0671 -0.0685 -179.9814 179.9282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.24956099999986 AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.4,16.1/rA:29SS1P4NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.481415 0.000000 2.110832 1.928702 0.000000 2.913856 3.131240 1.777157 0.000000 2.725687 4.057024 2.673225 1.420383 0.000000 1.760259 4.274043 2.817351 2.424885 1.415194 0.000000 3.125598 3.162554 1.838166 2.868793 3.889305 4.014327 0.000000 4.299608 3.380087 2.776800 1.485411 2.501728 3.746968 3.734565 0.000000 4.035252 5.243452 4.024621 2.490507 1.407433 2.429807 5.152710 2.979737 0.000000 2.741733 5.552867 4.188576 3.714390 2.448445 1.389808 5.303535 4.928966 2.822174 0.000000 3.614087 4.432197 2.807241 3.150963 3.958094 4.132099 1.396961 4.085139 5.031724 5.267288 0.000000 4.101678 3.378179 2.792523 4.093205 5.194190 5.260225 1.395483 4.723437 6.478423 6.543700 2.435442 0.000000 4.534306 6.321465 5.069096 3.744402 2.420206 2.774551 6.201843 4.365363 1.396091 2.424515 5.990709 7.551515 0.000000 4.035691 6.460399 5.143698 4.225841 2.810464 2.403655 6.272735 5.174809 2.435193 1.399234 6.097315 7.587631 1.399924 0.000000 4.850851 5.550984 4.108977 4.503499 5.315124 5.457072 2.410692 5.286216 6.304984 6.503591 1.399105 2.805532 7.223322 7.316413 0.000000 5.221891 4.756962 4.099809 5.205551 6.287427 6.350812 2.410051 5.794546 7.507278 7.570092 2.804298 1.400733 8.558283 8.593333 2.425755 0.000000 5.531556 5.682100 4.617934 5.370445 6.336290 6.431802 2.779837 6.030699 7.432014 7.551626 2.424356 2.425082 8.414623 8.474054 1.399613 1.398014 0.000000 5.010073 4.483888 3.716730 2.125890 2.749929 4.141771 4.481636 1.105183 2.721427 5.146887 4.528837 5.551464 4.083056 5.118437 5.642005 6.491339 6.528901 0.000000 4.779015 3.292333 2.912904 2.138869 3.421533 4.550377 3.439596 1.106298 4.019683 5.821829 3.872085 4.197624 5.411137 6.178023 4.902750 5.166054 5.465680 1.774248 0.000000 4.605150 3.223140 3.170979 2.180811 2.902723 4.051397 4.458103 1.106272 3.269801 5.155112 5.017553 5.322974 4.557935 5.360333 6.256645 6.506032 6.906506 1.790896 1.791540 0.000000 4.896402 5.529178 4.474233 2.754118 2.171055 3.422409 5.504936 2.692948 1.087343 3.909473 5.359948 6.784993 2.158321 3.418102 6.567717 7.772033 7.677159 2.085151 3.695902 2.980495 0.000000 2.900627 6.033097 4.728117 4.584659 3.438583 2.161629 5.749504 5.876589 3.913250 1.091098 5.745998 6.890237 3.414649 2.164402 6.901930 7.875371 7.879326 6.176615 6.711228 6.080995 5.000537 0.000000 3.452635 4.788593 2.964042 2.757021 3.277443 3.521160 2.182609 3.805309 4.194350 4.540875 1.093928 3.434623 5.070458 5.222850 2.153271 3.898065 3.408546 4.053512 3.845958 4.786652 4.554851 5.110634 0.000000 4.324410 2.869611 2.944330 4.453945 5.569225 5.603733 2.185541 4.955233 6.885961 6.902723 3.438543 1.096424 7.972916 7.988777 3.901714 2.155180 3.410062 5.906196 4.415671 5.346209 7.192628 7.214732 4.356788 0.000000 5.625224 7.262129 6.076702 4.634196 3.407153 3.865496 7.177631 5.029757 2.151618 3.410121 6.896483 8.534892 1.090969 2.158133 8.079182 9.511924 9.310182 4.556013 6.077543 5.172109 2.476690 4.311816 5.933989 8.971415 0.000000 4.899422 7.469879 6.180893 5.313158 3.898175 3.391247 7.279939 6.240406 3.417110 2.158167 7.054615 8.585069 2.160928 1.087739 8.220863 9.561410 9.399311 6.133115 7.254869 6.388695 4.310661 2.490170 6.158867 8.989805 2.483634 0.000000 5.513909 6.526557 4.966568 5.090446 5.746017 5.905562 3.399655 5.864185 6.570499 6.810360 2.159355 3.894039 7.388084 7.500304 1.088513 3.411212 2.160443 6.040368 5.547716 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7.637700 4.345124 0.000000 5.740498 7.384283 6.184634 4.656710 3.440339 3.907980 7.346631 4.993663 2.169200 3.439205 7.145818 8.676241 1.095424 2.177752 8.345515 9.685370 9.539972 4.724788 6.093265 4.846386 2.491096 4.348062 6.229091 9.020731 0.000000 5.013699 7.656849 6.361830 5.352359 3.939473 3.431127 7.575695 6.267662 3.448294 2.176673 7.369413 8.928761 2.182423 1.094543 8.591750 9.957288 9.809155 6.248093 7.286432 6.295894 4.346670 2.511201 6.419023 9.270413 2.516138 0.000000 5.496959 6.720620 5.012509 5.168197 5.862791 6.060554 3.432304 5.591285 6.762040 7.082150 2.174016 3.929012 7.674357 7.823955 1.095299 3.444652 2.181643 5.418563 5.306993 6.695859 6.970285 7.500377 2.513878 5.025334 8.473658 8.709666 0.000000 6.451598 5.363275 5.008061 6.164650 7.392001 7.634605 3.431609 6.338522 8.586645 8.969319 3.929657 2.175103 9.786976 9.964387 3.445220 1.095180 2.180527 6.789999 5.474746 7.152044 8.700748 9.343959 5.024725 2.525089 10.706826 10.989726 4.350469 0.000000 6.753608 6.872729 5.768779 6.454561 7.480700 7.709855 3.909878 6.683712 8.536622 8.907541 3.441626 3.442088 9.620413 9.794008 2.179723 2.179076 1.095695 6.761611 6.016933 7.704739 8.660008 9.283944 4.351762 4.358925 10.474185 10.752261 2.511171 2.511767 0.000000 0.6134204 0.2374455 0.2184923 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= 212 212 212 212 212 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 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= 9591 NPrTT= 46750 LenC2= 8471 LenP2D= 26242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1693.32845576255 -1693.02564905009 0.302806712464 -1693.49772028597 -0.472071235878 -1693.61750438103 -0.119784095064 -1693.66337203791 -0.045867656878 -1693.68385128877 -0.020479250864 -1693.68529790611 -0.001446617333 -1693.68559217603 -0.000294269924 -1693.68562924054 -0.000037064511 -1693.68563049509 -0.000001254552 -1693.68595045478 -0.000319959683 -1693.68595080024 -0.000000345461 -1693.68595065104 0.000000149199 -1693.68595100475 -0.000000353707 -1693.68595102101 -0.000000016269 -1693.68595102219 -0.000000001177 -1693.68595102241 -0.000000000216 -1693.68595102242 -0.000000000009 -1693.68595102236 0.000000000054 -1693.68595102 19 1.688663809594e+03 -7.093703829704e+03 2.161973398980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06727881e-01 -1.05718321e+00 -1.06425876e+00 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 15 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001044836 -0.021848553 0.050132419 0.012491263 0.071916722 0.014666914 0.023971080 -0.027835476 -0.036198031 -0.012215578 0.006198615 -0.003333495 0.003564340 -0.004452012 -0.009940813 -0.012383838 -0.001503432 -0.010732884 -0.008590987 0.007099182 0.000454186 0.004701651 -0.004071595 -0.006686983 0.003611616 0.004137897 -0.002860581 -0.006570798 -0.004169984 0.006712519 -0.006495039 -0.010148017 -0.005180342 0.009468612 0.008541634 0.005495846 -0.010882298 -0.002061776 -0.006065668 -0.008825627 -0.005194046 0.001534831 -0.001062448 -0.007241279 -0.003889197 0.007304527 0.003710445 0.002741412 0.009915413 -0.006417618 -0.001825690 0.001414648 -0.001152599 0.001723218 -0.001492039 -0.001235480 0.003031564 -0.000686073 -0.000662663 0.003692185 -0.000167484 0.000926462 -0.003763535 0.000423528 -0.000389729 0.002476647 -0.002336217 0.002774145 0.000819066 -0.004775813 0.000390385 -0.000955703 -0.002289465 -0.000259066 -0.002078761 -0.003793483 -0.002390678 0.001523472 -0.000409210 -0.004125282 -0.002148209 0.003887997 0.001547009 0.001308878 0.003266560 -0.002083211 -0.000653263 0.071916722 0.012339307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1693.71495125642 -1693.71496874033 -0.000017483908 -1693.71496775113 0.000000989207 -1693.71496891010 -0.000001158974 -1693.71496895338 -0.000000043276 -1693.71496896352 -0.000000010148 -1693.71496896437 -0.000000000849 -1693.71496896438 -0.000000000009 -1693.71496896441 -0.000000000030 -1693.71496896 9 1.687507088182e+03 -7.014145046202e+03 2.122888085857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105611 -88.056701 -76.465293 -14.046538 -9.963254 -9.945632 -9.945596 -9.942713 -9.932216 -9.930057 -9.929833 -9.928255 -9.927383 -9.915509 -9.912824 -9.910412 -9.906706 -7.706145 -7.657156 -6.438086 -5.728629 -5.725522 -5.715448 -5.682890 -5.671327 -5.668894 -4.654922 -4.654488 -4.652352 -0.883173 -0.800902 -0.781885 -0.735243 -0.712973 -0.697413 -0.686674 -0.671198 -0.643506 -0.627934 -0.577775 -0.566225 -0.547927 -0.546449 -0.521259 -0.485132 -0.466811 -0.442510 -0.433112 -0.424902 -0.415433 -0.413452 -0.402904 -0.395099 -0.391403 -0.381654 -0.366382 -0.352657 -0.350018 -0.346793 -0.326850 -0.326226 -0.322391 -0.320312 -0.304032 -0.272606 -0.265506 -0.251459 -0.247526 -0.218576 -0.207115 -0.204335 -0.182231 -0.106517 -0.071265 -0.058659 -0.041559 -0.035662 -0.016835 -0.007909 0.028028 0.040493 0.078366 0.084226 0.094709 0.100528 0.104552 0.114949 0.117705 0.125462 0.129793 0.136245 0.141561 0.145337 0.148522 0.155577 0.166595 0.193809 0.204862 0.212652 0.216929 0.222447 0.236171 0.244772 0.254140 0.256155 0.261813 0.271223 0.280480 0.289811 0.307279 0.321143 0.322186 0.328894 0.332168 0.335696 0.344378 0.350432 0.355131 0.356686 0.363252 0.373144 0.375278 0.382299 0.385373 0.390291 0.396647 0.403324 0.406952 0.413236 0.415023 0.423707 0.428646 0.442616 0.447245 0.452224 0.464489 0.471498 0.488521 0.499214 0.506614 0.514211 0.552930 0.566835 0.581120 0.583662 0.592273 0.602725 0.603291 0.612210 0.615900 0.623343 0.630738 0.650448 0.670244 0.682929 0.695262 0.703554 0.719434 0.730866 0.736539 0.783917 0.831207 0.854450 0.878952 0.895859 0.913732 0.915788 0.928545 0.937422 0.965782 0.991654 1.004596 1.016745 1.021726 1.041946 1.066507 1.089766 1.102636 1.123846 1.139575 1.163218 1.176447 1.241463 1.249309 1.308862 1.335558 1.450208 1.469493 1.485465 4.636175 4.710034 4.795516 5.111088 5.136024 5.141922 5.157541 5.214272 5.236643 6.381516 7.303040 7.469853 22.274353 22.287707 22.525343 22.530487 22.539329 22.544357 22.571331 22.619903 22.649007 22.652790 22.676005 22.753021 22.770230 31.530391 166.774685 191.496900 191.724963 121.095941 121.096334 106.132073 22.046919 15.956216 15.954524 15.954710 15.957876 15.954926 15.954879 15.956147 15.955879 15.955914 15.955439 15.954941 15.956019 15.956259 18.393419 18.393160 15.604565 17.454974 17.459331 17.473973 17.449595 17.467983 17.470736 14.667331 14.672411 14.673234 1.825933 1.504562 1.587312 1.810710 1.707129 1.618176 1.656057 1.885617 1.950241 1.878534 1.776095 1.523535 1.531301 1.659792 1.646484 1.119678 1.379609 1.482948 1.377773 1.372837 1.160924 1.384637 1.225324 1.212475 1.460477 1.389661 1.367735 1.296194 1.319305 1.283075 1.424212 1.528693 1.500941 1.505567 1.710558 1.304482 1.342276 1.249550 1.165034 1.607615 1.720939 1.665401 1.658438 2.268775 2.068753 1.394144 1.458256 1.695259 2.100518 1.980546 2.344536 2.055687 1.516428 1.524528 1.427351 1.645182 1.330222 1.343432 1.171658 1.200207 1.193047 1.291885 1.258034 1.348583 1.245838 1.285763 1.218061 1.258461 1.158206 1.131704 1.239845 1.187284 1.495658 1.335140 1.259384 1.290499 1.750342 1.325646 1.340453 1.781032 1.411175 1.819168 1.491819 1.585857 1.675256 1.517828 1.666923 1.605335 1.853632 1.792562 1.630493 1.586102 1.726994 1.888828 2.009084 1.921207 1.768782 1.799540 1.690106 1.844352 2.091491 2.367008 2.360106 2.110206 2.078998 2.162267 2.183022 1.903437 1.979717 2.041007 2.217997 2.452782 2.323773 2.268277 2.398724 2.324390 2.249259 2.510345 2.687214 3.384715 2.732983 2.315439 2.203147 2.426008 2.312510 2.412597 2.548145 2.635741 2.739082 2.584373 2.591306 2.470130 2.825038 2.965348 2.865004 2.916059 2.893682 2.975853 3.009375 2.947662 2.976117 3.029260 3.070986 2.941238 2.903626 3.012899 2.668336 2.633635 2.652506 2.639791 2.929877 2.647591 2.563272 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 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0.240222 0.246336 0.250369 0.242868 0.241845 0.275735 0.282975 0.226576 0.231180 0.237551 0.238061 0.236482 0.00000 5.23066095e-01 -1.08156604e+00 -1.40794324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3295 -2.7491 -3.5786 4.7044 -102.4716 -128.2367 -121.1331 -0.5945 0.5389 -5.6042 14.8089 -10.9562 -3.8526 -0.5945 0.5389 -5.6042 35.5896 -94.6791 -100.3529 9.8509 -49.2139 -34.0202 -23.2565 -23.8832 -45.7555 20.1659 -4309.2210 -1507.9475 -1070.9836 -40.1737 -0.7631 -168.0962 -97.0629 3.1462 -118.4476 -1036.1819 -997.4072 -428.8674 -20.0241 -41.7016 -27.6172 0 -1693.714969 5.695E-9 3.874E-5 11.0100309,-8.1456842,-2.8643467,-0.442008,0.4006923,-4.1666123 C01 [X(C13H12N1P1S2)] 0.5230661 -1.081566 -1.4079432 @ 0.000053831 -0.000057538 0.000060046 0.000008490 0.000030995 -0.000045400 0.000055503 0.000094597 0.000086540 -0.000180124 -0.000068973 -0.000075944 0.000141593 0.000023724 0.000015198 -0.000130446 -0.000007013 -0.000071201 0.000004944 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AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29S1S1PNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000283870 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12NPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.24956099999986 0 1 AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29S1S1PNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3823.inp" -scrdir="/scratch/" chk=000283870-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 000283870 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 31 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000235 0.000058 0.096371 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.924284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.0349013183 218 492 218 72 72 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 0 265.24956099999986 AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29S1S1PNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842138 0.000000 2.322558 2.078658 0.000000 2.957620 3.312490 1.787363 0.000000 2.792621 4.258432 2.762262 1.414248 0.000000 1.833415 4.530007 2.987050 2.436463 1.427506 0.000000 3.329555 3.300042 1.858906 2.882651 3.989962 4.233515 0.000000 4.414540 3.730526 2.794622 1.474194 2.505086 3.795161 3.521816 0.000000 4.119107 5.381017 4.094595 2.492966 1.419647 2.449933 5.249075 2.938511 0.000000 2.837390 5.782431 4.375866 3.737268 2.468365 1.407572 5.591345 4.971003 2.836806 0.000000 3.641891 4.613871 2.838497 3.215645 4.073664 4.299054 1.415135 3.863833 5.194795 5.523737 0.000000 4.441585 3.463465 2.832962 4.088315 5.296380 5.538915 1.412864 4.465946 6.543094 6.903344 2.462029 0.000000 4.645214 6.476032 5.192573 3.768747 2.452676 2.812563 6.387615 4.350264 1.412444 2.445439 6.233639 7.727584 0.000000 4.148616 6.653537 5.313900 4.257956 2.844931 2.440540 6.538872 5.195844 2.455781 1.415172 6.380871 7.890237 1.412406 0.000000 4.917985 5.728011 4.153238 4.561744 5.430939 5.650834 2.438658 4.998957 6.464787 6.807886 1.411579 2.833715 7.483576 7.641193 0.000000 5.533618 4.855281 4.151010 5.213817 6.397671 6.640100 2.438729 5.479542 7.588913 7.964336 2.834480 1.413197 8.764145 8.936477 2.452158 0.000000 5.731971 5.827800 4.673085 5.406695 6.454373 6.687817 2.814184 5.704827 7.555980 7.924147 2.450464 2.449906 8.658588 8.828706 1.415780 1.413966 0.000000 4.993589 4.807693 3.646399 2.119376 2.803176 4.160708 4.056088 1.105056 2.869449 5.195166 4.028873 5.066931 4.225831 5.220824 5.021303 5.887455 5.868076 0.000000 4.790036 3.440171 2.772236 2.116548 3.412484 4.552174 3.097387 1.102147 4.020452 5.834790 3.623004 3.757652 5.429037 6.201695 4.597032 4.707673 5.065695 1.786486 0.000000 4.934749 3.806050 3.374135 2.148376 2.845628 4.151746 4.422643 1.107532 2.980616 5.196249 4.916010 5.263791 4.321983 5.268752 6.077795 6.365066 6.717433 1.803771 1.790962 0.000000 4.977212 5.618930 4.497723 2.754361 2.184611 3.446819 5.529924 2.606903 1.093712 3.930380 5.487638 6.740095 2.174340 3.442725 6.677023 7.738356 7.711515 2.318606 3.695530 2.493335 0.000000 2.980661 6.272873 4.931238 4.608371 3.458023 2.172830 6.080876 5.931998 3.931653 1.094936 6.016693 7.333875 3.440426 2.183238 7.242753 8.364746 8.326026 6.207540 6.723771 6.183971 5.025172 0.000000 3.283127 4.961037 2.958600 2.844839 3.382689 3.580306 2.180560 3.657067 4.406680 4.691803 1.095127 3.450769 5.333122 5.460734 2.183955 3.929555 3.447113 3.662274 3.730828 4.702404 4.783826 5.230567 0.000000 4.706918 2.851387 2.939198 4.387445 5.618023 5.854219 2.172960 4.701614 6.871476 7.224318 3.448094 1.096510 8.069347 8.229421 3.930044 2.192589 3.451455 5.472847 3.945093 5.311418 7.054067 7.637700 4.345124 0.000000 5.740498 7.384283 6.184633 4.656710 3.440338 3.907980 7.346631 4.993663 2.169200 3.439204 7.145818 8.676241 1.095424 2.177752 8.345514 9.685370 9.539971 4.724788 6.093265 4.846386 2.491096 4.348061 6.229091 9.020731 0.000000 5.013700 7.656849 6.361830 5.352359 3.939473 3.431127 7.575695 6.267662 3.448293 2.176673 7.369413 8.928761 2.182423 1.094543 8.591750 9.957288 9.809154 6.248093 7.286433 6.295894 4.346671 2.511201 6.419023 9.270413 2.516138 0.000000 5.496958 6.720621 5.012509 5.168197 5.862792 6.060554 3.432304 5.591285 6.762040 7.082150 2.174017 3.929012 7.674356 7.823955 1.095299 3.444652 2.181642 5.418564 5.306994 6.695859 6.970285 7.500377 2.513878 5.025334 8.473658 8.709666 0.000000 6.451598 5.363276 5.008061 6.164651 7.392002 7.634605 3.431609 6.338521 8.586645 8.969319 3.929658 2.175103 9.786976 9.964387 3.445220 1.095180 2.180527 6.790000 5.474746 7.152044 8.700748 9.343960 5.024725 2.525089 10.706826 10.989727 4.350469 0.000000 6.753608 6.872730 5.768780 6.454561 7.480701 7.709855 3.909878 6.683711 8.536622 8.907541 3.441627 3.442088 9.620413 9.794009 2.179724 2.179077 1.095695 6.761612 6.016933 7.704739 8.660008 9.283944 4.351762 4.358925 10.474185 10.752261 2.511171 2.511767 0.000000 C13H12NPS2 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 0 265.24956099999986 AuxInfo=1/0/N:8,17,15,16,13,14,11,12,9,10,7,5,6,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29S1S1PNC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s4;s5;s6;s7;s7;s9;s10s13;s11;s12;s15s16;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6134204 0.2374455 0.2184923 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= 9591 NPrTT= 46750 LenC2= 8471 LenP2D= 26242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1693.36060461243 -1693.02508131306 0.335523299374 -1693.51900205255 -0.493920739495 -1693.61808998936 -0.099087936802 -1693.68036300552 -0.062273016169 -1693.71125057230 -0.030887566774 -1693.71404724545 -0.002796673153 -1693.71466322882 -0.000615983364 -1693.71474762457 -0.000084395757 -1693.71475302156 -0.000005396982 -1693.71475437146 -0.000001349906 -1693.71497815792 -0.000223786464 -1693.71497860375 -0.000000445820 -1693.71497841808 0.000000185666 -1693.71497864681 -0.000000228726 -1693.71497865257 -0.000000005770 -1693.71497865321 -0.000000000634 -1693.71497865338 -0.000000000174 -1693.71497865339 -0.000000000004 -1693.71497865342 -0.000000000030 -1693.71497865 20 1.687506865412e+03 -7.014144565025e+03 2.122887819641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184683. 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= 23871 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= 1.17D-14 1.11D-09 XBig12= 6.42D+02 9.95D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 2.25D+02 2.30D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 8.49D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 6.12D-04 2.04D-03. 73 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 1.62D-07 3.72D-05. 15 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 2.44D-11 3.96D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 2.93D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.879 -26.831 190.911 -2.703 2.838 151.884 525.194 -116.861 473.132 -21.063 33.935 332.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1876.900S 2018-03-26T22:00:46.000+02:00 -88.10561 -88.05671 -76.46530 -14.04655 -9.96327 -9.94563 -9.94560 -9.94272 -9.93221 -9.93006 -9.92983 -9.92825 -9.92738 -9.91551 -9.91283 -9.91042 -9.90671 -7.70614 -7.65717 -6.43809 -5.72863 -5.72552 -5.71545 -5.68290 -5.67134 -5.66891 -4.65492 -4.65449 -4.65235 -0.88318 -0.80090 -0.78189 -0.73524 -0.71297 -0.69741 -0.68668 -0.67120 -0.64351 -0.62794 -0.57777 -0.56622 -0.54793 -0.54645 -0.52126 -0.48514 -0.46681 -0.44251 -0.43311 -0.42490 -0.41544 -0.41345 -0.40291 -0.39510 -0.39140 -0.38165 -0.36638 -0.35266 -0.35002 -0.34680 -0.32685 -0.32623 -0.32239 -0.32031 -0.30403 -0.27261 -0.26550 -0.25146 -0.24752 -0.21857 -0.20712 -0.20434 -0.18223 -0.10652 -0.07126 -0.05866 -0.04156 -0.03566 -0.01684 -0.00791 0.02802 0.04047 0.07837 0.08422 0.09471 0.10052 0.10455 0.11494 0.11771 0.12546 0.12979 0.13624 0.14156 0.14533 0.14852 0.15558 0.16660 0.19380 0.20487 0.21265 0.21693 0.22245 0.23617 0.24477 0.25414 0.25615 0.26180 0.27122 0.28044 0.28980 0.30728 0.32114 0.32218 0.32890 0.33216 0.33569 0.34437 0.35045 0.35512 0.35667 0.36325 0.37312 0.37526 0.38228 0.38538 0.39030 0.39661 0.40330 0.40695 0.41323 0.41500 0.42371 0.42865 0.44259 0.44724 0.45222 0.46449 0.47151 0.48851 0.49921 0.50661 0.51421 0.55295 0.56683 0.58111 0.58365 0.59225 0.60271 0.60329 0.61221 0.61589 0.62335 0.63074 0.65046 0.67030 0.68293 0.69525 0.70355 0.71942 0.73085 0.73653 0.78391 0.83118 0.85445 0.87895 0.89585 0.91372 0.91579 0.92856 0.93741 0.96577 0.99167 1.00460 1.01672 1.02173 1.04196 1.06652 1.08976 1.10263 1.12385 1.13962 1.16323 1.17645 1.24147 1.24932 1.30885 1.33554 1.45021 1.46949 1.48546 4.63617 4.71005 4.79554 5.11108 5.13601 5.14190 5.15754 5.21428 5.23667 6.38151 7.30304 7.46985 22.27435 22.28771 22.52534 22.53048 22.53933 22.54435 22.57133 22.61991 22.64900 22.65279 22.67600 22.75302 22.77023 31.53038 166.77468 191.49689 191.72496 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 P N C C C C C C C C C C C C C H H H H H H H H H H H H 0.088216 -0.174823 0.182303 -0.518918 0.665221 -0.359233 0.090888 -0.620328 -0.336461 -0.253100 -0.262286 -0.319023 -0.230763 -0.249160 -0.220083 -0.210988 -0.221737 0.240225 0.246329 0.250388 0.242894 0.241869 0.275691 0.283045 0.226560 0.231176 0.237570 0.238064 0.236465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P N C C C C C C C C C C C C C 0.088216 -0.174823 0.182303 -0.518918 0.665221 -0.359233 0.090888 0.116614 -0.093567 -0.011231 0.013405 -0.035978 -0.004203 -0.017984 0.017487 0.027076 0.014728 0.00000 -4.43250640e-01 -1.46752617e+00 1.03698750e+00 2.91879428e+02 -2.68306749e+01 1.90910534e+02 -2.70315434e+00 2.83760595e+00 1.51883564e+02 -7.6944 0.0007 0.0020 0.0026 2.9314 8.1081 28.8488 38.9302 55.5163 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 28.7954 38.8521 55.5012 96.1996 112.1426 116.7247 145.1449 182.2275 200.4804 208.9402 230.0792 278.3268 291.9358 328.9335 350.3985 388.7319 397.6817 426.0269 439.3377 463.2683 486.2184 530.8823 544.5159 579.6399 610.3297 652.8594 689.5937 696.3243 700.5952 724.6778 749.9703 767.3761 837.7485 844.2714 858.3793 925.3707 942.0459 969.1465 984.6470 987.6558 1006.4128 1017.5198 1018.5026 1033.4791 1076.7114 1080.5831 1089.8681 1105.5354 1126.6047 1171.4153 1174.6872 1184.5538 1187.6132 1271.3440 1305.7309 1308.1563 1382.4375 1384.1421 1426.6906 1426.9949 1440.9833 1461.1808 1464.0308 1469.3510 1485.6476 1573.5576 1587.6340 1590.2861 1593.4573 2968.8617 3055.7094 3099.9480 3128.7536 3134.5502 3135.0672 3145.5273 3145.9963 3157.5135 3161.1100 3169.7636 3173.0833 5.6148 3.8413 4.9526 4.4090 8.8923 3.9266 6.1362 1.3084 5.2985 5.7004 4.9208 3.5189 6.0256 5.5490 8.6023 6.5946 2.8304 9.9579 3.4251 9.9179 3.9265 5.2639 4.1654 12.8938 6.5762 7.1310 6.7078 2.3043 4.5362 2.5945 1.4736 1.6003 3.9776 1.4252 1.2458 1.3760 1.3760 1.3151 5.6279 1.4235 1.3295 5.3294 3.5582 2.4578 2.5243 1.6424 3.5457 1.3145 1.5161 1.1061 1.0546 1.5459 1.1437 1.6198 1.6320 2.0013 8.2563 9.3744 2.0535 2.1204 1.2987 1.9370 1.3048 1.7434 1.0788 6.4417 6.1665 5.8713 6.7470 1.0361 1.1004 1.0989 1.0869 1.0851 1.0879 1.0902 1.0914 1.0961 1.0939 1.1015 1.1002 0.0027 0.0034 0.0090 0.0240 0.0659 0.0315 0.0762 0.0256 0.1255 0.1466 0.1535 0.1606 0.3026 0.3537 0.6223 0.5871 0.2637 1.0649 0.3895 1.2541 0.5469 0.8741 0.7277 2.5524 1.4433 1.7908 1.8794 0.6583 1.3118 0.8028 0.4883 0.5552 1.6447 0.5985 0.5408 0.6942 0.7194 0.7278 3.2148 0.8181 0.7934 3.2510 2.1747 1.5467 1.7242 1.1299 2.4814 0.9466 1.1337 0.8943 0.8574 1.2780 0.9504 1.5425 1.6394 2.0178 9.2967 10.5817 2.4627 2.5439 1.5888 2.4366 1.6478 2.2177 1.4029 9.3976 9.1578 8.7485 10.0935 5.3806 6.0540 6.2219 6.2690 6.2817 6.2996 6.3556 6.3644 6.4388 6.4402 6.5207 6.5265 0.3603 0.0337 1.2521 0.9734 0.9484 0.3848 2.8729 1.0691 4.1319 8.1710 0.8173 1.0720 0.1440 7.6725 1.5502 7.6971 0.0564 35.1029 4.9375 34.0419 22.8637 9.7816 7.8268 78.2009 2.9578 16.4517 10.8677 32.0426 55.1601 11.7271 90.6032 48.6300 89.2584 1.1821 0.8040 2.0736 1.2769 0.0488 1.6514 0.5470 0.2135 4.5265 6.0347 27.0745 52.3761 5.0696 42.7253 5.3163 13.1439 0.3664 0.0084 13.2362 9.1607 2.0590 54.2897 45.0706 14.0463 0.2516 6.3286 25.8847 12.2883 3.9716 76.9221 84.5898 50.0387 0.5820 0.1000 0.1215 32.8738 42.8649 19.0979 8.1874 1.1571 1.2756 0.8103 7.8254 4.3079 19.8085 20.4791 31.8987 21.2198 16 16 15 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.13 -0.01 -0.11 0.06 0.00 -0.01 0.08 0.00 0.02 0.13 0.00 -0.02 0.01 0.00 -0.03 -0.01 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