Gaussian 09 GINC-KIMIK2030 CBGUSER 000224679 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26204.inp" -scrdir="/scratch/" chk=000224679.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 16 18 8 16 24 18 29 30 7 9 12 10 13 9 11 19 11 20 21 14 22 15 23 15 25 26 17 27 28 1.8003 1.8062 1.2145 1.2132 1.4325 1.4024 1.0371 1.3724 1.0081 1.0122 1.4201 1.4257 1.4331 1.4309 1.4301 1.3854 1.4319 1.088 1.3699 1.0908 1.0962 1.372 1.0883 1.3725 1.0891 1.4261 1.0891 1.088 1.5181 1.1154 1.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 16 18 18 29 7 7 9 6 6 10 4 4 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 13 13 14 2 2 4 1 1 1 16 16 27 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 16 24 24 29 30 30 9 12 12 10 13 13 9 11 11 8 19 19 11 20 20 10 21 21 14 22 22 15 23 23 15 25 25 14 26 26 4 17 17 16 27 28 27 28 28 3 5 5 101.0649 126.1695 115.4158 118.329 123.5639 119.9994 116.4121 119.5682 119.0305 121.4013 118.9601 119.298 121.7419 117.6345 121.6675 120.697 119.9676 118.4866 121.5458 121.1754 118.5835 120.2411 119.6315 119.4119 120.9565 120.3722 118.6322 120.9956 120.4758 118.6323 120.8919 120.5622 120.8234 118.6144 120.2612 120.9803 118.7585 124.3364 121.7972 113.855 108.4148 107.83 112.0299 109.4084 113.0229 105.9754 122.1999 112.869 124.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 16 16 24 24 8 8 24 24 29 29 30 30 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 4 4 11 11 4 4 9 9 7 7 20 20 6 6 22 22 7 7 23 23 12 12 25 25 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 18 18 8 8 8 8 16 16 16 16 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 27 28 3 5 9 11 9 11 2 17 2 17 1 3 1 3 10 13 10 13 8 19 8 19 14 22 14 22 11 20 11 20 15 23 15 23 6 19 6 19 10 21 10 21 8 21 8 21 15 25 15 25 14 26 14 26 13 26 13 26 1 27 28 1 27 28 -90.0659 151.5753 35.3419 5.8111 -174.2977 177.8366 -2.5201 1.2794 -179.0773 1.9661 -179.2476 178.4333 -2.7804 -0.2427 179.6451 -178.3713 1.5164 -0.0176 179.9823 179.9925 -0.0076 0.1072 -179.9373 -179.9031 0.0523 0.0028 -179.9495 -179.9869 0.0608 -0.0374 179.9634 179.9627 -0.0365 0.0027 179.9883 -179.9974 -0.0118 179.5043 -0.4498 -0.1428 179.9032 -179.5448 0.5348 0.0877 -179.8326 0.0037 179.9229 -179.997 -0.0779 0.0068 -179.971 179.958 -0.0198 0.0069 179.9844 -179.9783 -0.0008 -0.0119 -179.9898 179.9664 -0.0115 -98.1266 19.2259 137.0512 83.0525 -159.595 -41.7697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8026 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00978 0.01084 0.01471 0.01695 0.01709 0.01726 0.01735 0.01743 0.01788 0.01901 0.01937 0.01941 0.02010 0.02055 0.02068 0.02069 0.02096 0.02100 0.02169 0.02215 0.02272 0.03593 0.04474 0.05924 0.06480 0.07628 0.11527 0.14299 0.14828 0.15781 0.15921 0.15999 0.16000 0.16000 0.16002 0.16005 0.16010 0.16184 0.18613 0.20342 0.21358 0.22000 0.22293 0.22800 0.23123 0.23737 0.24394 0.24753 0.24960 0.25460 0.25559 0.26976 0.29803 0.32070 0.32441 0.33578 0.34719 0.34909 0.34918 0.35006 0.35039 0.35061 0.35238 0.37659 0.38650 0.39165 0.39732 0.40812 0.41016 0.41538 0.42036 0.43537 0.45609 0.46295 0.46867 0.48338 0.48574 0.49625 0.49971 0.51832 0.73629 0.85410 0.96499 RFO step: Lambda=-5.51649706D-08. 1 2 3 0.00164670 0.00000143 0.00000000 0.00000066 0.00000020 0.00000020 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 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 3.59513 3.52521 2.39749 2.39077 2.68553 2.62011 1.95729 2.59163 1.92550 1.92753 2.73979 2.69920 2.71377 2.70885 2.70829 2.65516 2.71938 2.07452 2.63338 2.07239 2.06230 2.63919 2.07269 2.64051 2.07257 2.70711 2.07070 2.07028 2.90141 2.07700 2.08411 1.71669 2.24646 2.03182 2.00273 2.13064 2.06662 2.08592 2.07930 2.07340 2.13049 2.06669 2.07999 2.13650 2.05168 2.13761 2.09390 2.11308 2.07763 2.09247 2.12756 2.07247 2.08316 2.08583 2.07455 2.12280 2.10727 2.07622 2.09970 2.10803 2.07443 2.10072 2.10159 2.09626 2.08533 2.09610 2.09948 2.08761 2.19853 2.10864 1.97589 1.99034 1.82148 1.85575 1.89717 1.96293 1.93112 2.15260 1.96772 2.16285 -1.51164 2.70398 0.66164 0.17248 -2.97555 3.10871 -0.03469 0.04235 -3.10104 0.03394 -3.12512 3.10135 -0.05772 0.06037 -3.08770 -3.08580 0.04932 -0.00121 3.14079 3.14094 -0.00024 0.00012 -3.14093 3.14114 0.00009 0.00033 -3.14029 -3.14069 0.00187 0.00093 -3.14067 -3.14108 0.00050 -0.00015 3.14141 -3.14132 0.00024 3.14112 -0.00103 0.00128 -3.14087 -3.14131 0.00120 -0.00156 3.14095 0.00045 3.14109 -3.14113 -0.00049 -0.00002 -3.14100 3.14059 -0.00039 0.00047 3.14154 -3.14109 -0.00002 -0.00039 -3.14146 3.14060 -0.00047 -1.80644 0.21743 2.36196 1.35162 -2.90770 -0.76316 0.00002 -0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 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-0.00021 0.00078 0.00079 0.00045 0.00046 0.00004 -0.00001 0.00035 0.00031 0.00090 0.00108 0.00043 0.00061 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00006 0.00001 0.00005 -0.00001 -0.00007 0.00000 -0.00005 -0.00002 0.00003 0.00002 0.00008 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00016 0.00016 0.00005 0.00021 0.00020 0.00010 0.00014 -0.00028 -0.00004 0.00001 0.00001 -0.00001 0.00007 0.00005 -0.00002 -0.00002 -0.00004 0.00004 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00007 -0.00012 0.00001 0.00015 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00016 -0.00007 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00106 0.00114 0.00111 -0.00209 -0.00188 0.00063 0.00064 0.00009 0.00010 0.00022 0.00015 0.00075 0.00068 0.00057 0.00078 0.00029 0.00050 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00052 0.00048 0.00035 0.00059 0.00055 0.00041 3.59527 3.52494 2.39744 2.39078 2.68554 2.62011 1.95736 2.59168 1.92548 1.92751 2.73975 2.69924 2.71380 2.70887 2.70832 2.65516 2.71936 2.07449 2.63336 2.07237 2.06231 2.63917 2.07266 2.64049 2.07255 2.70710 2.07069 2.07027 2.90139 2.07698 2.08414 1.71676 2.24634 2.03182 2.00287 2.13067 2.06658 2.08593 2.07930 2.07338 2.13050 2.06669 2.07999 2.13650 2.05176 2.13753 2.09389 2.11308 2.07763 2.09247 2.12756 2.07246 2.08316 2.08584 2.07454 2.12280 2.10728 2.07620 2.09970 2.10804 2.07442 2.10072 2.10159 2.09630 2.08530 2.09609 2.09951 2.08759 2.19852 2.10863 1.97591 1.99036 1.82148 1.85591 1.89710 1.96287 1.93109 2.15258 1.96775 2.16284 -1.51058 2.70511 0.66275 0.17039 -2.97743 3.10934 -0.03405 0.04244 -3.10095 0.03417 -3.12497 3.10210 -0.05704 0.06095 -3.08692 -3.08550 0.04982 -0.00122 3.14077 3.14093 -0.00027 0.00012 -3.14097 3.14114 0.00006 0.00035 -3.14029 -3.14068 0.00187 0.00095 -3.14068 -3.14106 0.00050 -0.00014 3.14142 -3.14132 0.00024 3.14112 -0.00098 0.00127 -3.14083 -3.14131 0.00120 -0.00155 3.14096 0.00043 3.14108 -3.14113 -0.00048 -0.00002 -3.14101 3.14060 -0.00039 0.00047 3.14154 -3.14109 -0.00002 -0.00039 -3.14146 3.14060 -0.00047 -1.80592 0.21791 2.36231 1.35221 -2.90715 -0.76275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.007027 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282930e-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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 16 18 8 16 24 18 29 30 7 9 12 10 13 9 11 19 11 20 21 14 22 15 23 15 25 26 17 27 28 1.9025 1.8655 1.2687 1.2651 1.4211 1.3865 1.0358 1.3714 1.0189 1.02 1.4498 1.4284 1.4361 1.4335 1.4332 1.4051 1.439 1.0978 1.3935 1.0967 1.0913 1.3966 1.0968 1.3973 1.0968 1.4325 1.0958 1.0955 1.5354 1.0991 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 8 8 16 18 18 29 7 7 9 6 6 10 4 4 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 13 13 14 2 2 4 1 1 1 16 16 27 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 16 24 24 29 30 30 9 12 12 10 13 13 9 11 11 8 19 19 11 20 20 10 21 21 14 22 22 15 23 23 15 25 25 14 26 26 4 17 17 16 27 28 27 28 28 3 5 5 98.3588 128.7127 116.4146 114.7479 122.0765 118.4087 119.5143 119.1351 118.7968 122.0681 118.4129 119.1747 122.4124 117.5527 122.4758 119.9714 121.0706 119.0396 119.8899 121.9004 118.7436 119.3561 119.5095 118.8632 121.6272 120.7376 118.9585 120.3039 120.7814 118.8562 120.3624 120.4121 120.107 119.4809 120.0974 120.2912 119.6114 125.9662 120.8161 113.2101 114.0381 104.3631 106.3269 108.6997 112.4675 110.645 123.3348 112.7419 123.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 16 16 24 24 8 8 24 24 29 29 30 30 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 4 4 11 11 4 4 9 9 7 7 20 20 6 6 22 22 7 7 23 23 12 12 25 25 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 17 17 17 18 18 8 8 8 8 16 16 16 16 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 16 27 28 3 5 9 11 9 11 2 17 2 17 1 3 1 3 10 13 10 13 8 19 8 19 14 22 14 22 11 20 11 20 15 23 15 23 6 19 6 19 10 21 10 21 8 21 8 21 15 25 15 25 14 26 14 26 13 26 13 26 1 27 28 1 27 -86.6104 154.9264 37.9092 9.8822 -170.4863 178.1158 -1.9874 2.4264 -177.6768 1.9449 -179.0562 177.694 -3.3071 3.459 -176.912 -176.8031 2.826 -0.0693 179.9541 179.9626 -0.014 0.0068 -179.9618 179.9738 0.0052 0.0189 -179.9255 -179.9483 0.1074 0.0534 -179.9473 -179.9708 0.0285 -0.0088 179.9894 -179.9844 0.0138 179.9728 -0.0588 0.0732 -179.9584 -179.9841 0.0687 -0.0896 179.9632 0.0256 179.9713 -179.9737 -0.028 -0.0011 -179.9661 179.9425 -0.0225 0.0269 179.9968 -179.9713 -0.0014 -0.0221 -179.9922 179.9432 -0.0269 -103.5014 12.4577 135.3306 77.442 -166.5989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.452089 0.000000 2.658927 4.595318 0.000000 3.328112 2.315921 2.941029 0.000000 2.659415 5.703125 2.293932 4.606726 0.000000 6.764220 5.298703 5.626119 3.728240 7.135887 0.000000 7.288191 5.233822 6.601198 4.250833 8.012713 1.420053 0.000000 4.600326 2.937204 4.059263 1.432539 5.633517 2.434182 2.818697 0.000000 5.439717 4.303353 4.246274 2.410917 5.880329 1.425725 2.459139 1.385387 0.000000 6.636646 4.127778 6.447806 3.741002 7.797501 2.456007 1.430947 2.422147 2.816482 0.000000 5.343614 2.814147 5.337631 2.501288 6.716249 2.828558 2.440027 1.431938 2.448506 1.369901 0.000000 7.803857 6.671982 6.301997 4.903773 7.770694 1.433090 2.458745 3.752018 2.493104 3.763270 4.261381 0.000000 8.684565 6.564852 7.956074 5.680571 9.308799 2.459553 1.430122 4.248680 3.762724 2.499217 3.751035 2.815334 0.000000 9.066742 7.705163 7.661045 6.131718 9.054099 2.433977 2.816486 4.868158 3.741325 4.247208 5.078832 1.371960 2.426962 0.000000 9.465774 7.660725 8.406500 6.464640 9.763087 2.821678 2.433118 5.073028 4.247297 3.748056 4.873106 2.430136 1.372512 1.426057 0.000000 2.696728 1.214549 3.409875 1.402437 4.731961 4.956730 5.220547 2.527920 3.740529 4.381554 3.013662 6.221203 6.630701 7.388933 7.569446 0.000000 1.800291 2.392235 2.897703 2.448163 4.046777 6.176001 6.620834 3.829642 4.835040 5.875627 4.514194 7.316440 8.046302 8.571545 8.898871 1.518094 0.000000 1.806222 4.541721 1.213249 3.381703 1.372370 6.292542 7.130736 4.553183 4.942126 6.827820 5.661898 7.063127 8.493037 8.386035 9.034787 3.481562 2.784175 0.000000 5.330319 4.844015 3.644474 2.641295 5.368173 2.167047 3.435145 2.163375 1.087991 3.904389 3.445519 2.704533 4.624097 4.070284 4.869475 4.043052 4.844913 4.496601 0.000000 7.349904 4.562978 7.417941 4.634959 8.677941 3.437058 2.175100 3.418422 3.907246 1.090810 2.138148 4.630635 2.717519 4.876368 4.083759 5.056065 6.573777 7.717830 4.995104 0.000000 5.095530 2.080141 5.596736 2.735154 6.846132 3.924580 3.440561 2.189474 3.431484 2.150157 1.096199 5.357504 4.646860 6.152407 5.854809 2.694064 4.195654 5.760513 4.342066 2.483149 0.000000 7.706489 7.013181 5.893942 5.002065 7.372638 2.175504 3.437337 4.088689 2.710094 4.628300 4.890364 1.088291 3.903593 2.145799 3.425140 6.387124 7.300753 6.739114 2.465001 5.574584 5.967234 0.000000 9.226916 6.831308 8.749791 6.292841 10.046715 3.438225 2.173524 4.874851 4.629372 2.717391 4.082170 3.904429 1.089130 3.423076 2.145917 7.079935 8.554603 9.211827 5.570021 2.479388 4.795713 4.992661 0.000000 3.223971 3.213148 2.057427 1.037128 3.993315 3.960270 4.772839 2.098358 2.537054 4.519532 3.399945 4.909658 6.174935 6.230461 6.778736 2.103067 2.553793 2.766825 2.313870 5.491822 3.756250 4.778861 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6.839841 5.428899 5.358424 3.742300 7.083927 0.000000 7.456599 5.384788 6.409898 4.280453 8.082195 1.449832 0.000000 4.722606 3.021744 3.902791 1.421124 5.697931 2.466957 2.860067 0.000000 5.489749 4.403074 3.990024 2.416817 5.823953 1.428356 2.481676 1.405050 0.000000 6.868026 4.279175 6.320113 3.762898 7.957313 2.476813 1.433460 2.447088 2.827360 0.000000 5.569549 2.936708 5.243547 2.507300 6.890116 2.861205 2.471418 1.439033 2.462752 1.393523 0.000000 7.825515 6.800363 5.988705 4.922478 7.627236 1.436066 2.483983 3.789608 2.506107 3.784145 4.296960 0.000000 8.855753 6.725758 7.749201 5.712983 9.368297 2.486316 1.433165 4.293014 3.785843 2.512192 3.789241 2.840232 0.000000 9.134385 7.866337 7.378219 6.175230 8.953440 2.462301 2.849131 4.929221 3.777541 4.282124 5.135437 1.396597 2.451979 0.000000 9.599314 7.836394 8.165108 6.511922 9.753150 2.855757 2.460910 5.135682 4.283847 3.783854 4.932320 2.455243 1.397299 1.432542 0.000000 2.890739 1.268696 3.427985 1.386503 4.890584 4.987484 5.282926 2.531129 3.748214 4.453174 3.064052 6.246536 6.700309 7.446976 7.645765 0.000000 1.902461 2.441862 2.964818 2.440830 4.120575 6.177422 6.671750 3.827082 4.815447 5.950844 4.572958 7.300618 8.102971 8.592006 8.949744 1.535362 0.000000 1.865463 4.739686 1.265143 3.413578 1.371431 6.197899 7.130949 4.553446 4.844351 6.898799 5.749305 6.904857 8.483640 8.266092 8.978741 3.591844 2.851518 0.000000 5.272613 4.907834 3.299031 2.627613 5.175733 2.183492 3.474100 2.171779 1.097791 3.925148 3.459352 2.735798 4.666110 4.126029 4.924522 4.011085 4.766559 4.287858 0.000000 7.620265 4.710349 7.318397 4.656533 8.889238 3.468300 2.183899 3.441735 3.924021 1.096662 2.154751 4.663412 2.740303 4.922033 4.131027 5.134931 6.666754 7.826023 5.021808 0.000000 5.386561 2.207227 5.571326 2.739708 7.097534 3.952227 3.467354 2.185856 3.440704 2.174361 1.091320 5.388124 4.683701 6.205141 5.912312 2.762108 4.288459 5.915530 4.346729 2.503564 0.000000 7.676547 7.138453 5.554106 5.030480 7.146751 2.188733 3.475461 4.136502 2.736981 4.661805 4.936608 1.096819 3.937050 2.167800 3.452472 6.408829 7.269774 6.528473 2.507375 5.618340 6.007758 0.000000 9.451433 7.008555 8.583272 6.337952 10.172014 3.475914 2.184949 4.928908 4.662940 2.742203 4.131100 3.936982 1.096754 3.450592 2.169001 7.172095 8.642912 9.253743 5.620585 2.512427 4.846027 5.033800 0.000000 3.186362 3.232595 1.895592 1.035753 3.922910 3.978509 4.809321 2.098093 2.552125 4.544565 3.410484 4.934450 6.213094 6.280024 6.830710 2.048789 2.471296 2.664615 2.305889 5.516810 3.760789 4.813111 6.956458 0.000000 9.932608 8.884944 8.005257 7.084248 9.509138 3.456288 3.944826 5.906948 4.667492 5.377888 6.206890 2.164829 3.438023 1.095769 2.190416 8.396086 9.464772 8.920530 4.832623 6.000365 7.283407 2.499692 4.348210 7.083074 0.000000 10.672991 8.837281 9.247947 7.593776 10.800343 3.951221 3.455523 6.206927 5.379375 4.675777 5.909861 3.440808 2.167239 2.191653 1.095546 8.702810 10.028418 10.055639 6.002019 4.840820 6.841695 4.349026 2.504260 7.925985 2.513133 0.000000 2.421735 2.548641 4.002390 3.348713 4.911283 7.076056 7.430807 4.652537 5.761466 6.560568 5.167735 8.263672 8.847147 9.519378 9.782658 2.155790 1.099103 3.752918 5.800229 7.151881 4.673741 8.291947 9.294610 3.529682 10.427094 10.845051 0.000000 2.452616 3.255842 2.555389 2.655515 4.053248 6.215309 6.876854 4.044878 4.814341 6.317419 4.991821 7.213509 8.301919 8.548814 9.035519 2.206322 1.102863 2.759139 4.578301 7.119798 4.869512 7.059385 8.928235 2.358449 9.354354 10.124116 1.810827 0.000000 2.770606 6.310552 3.242618 5.337823 1.018930 7.879495 8.790944 6.386544 6.632087 8.571707 7.472968 8.478211 10.078004 9.779721 10.519223 5.341513 4.477720 2.098384 6.067529 9.444952 7.574737 8.046522 10.830678 4.691841 10.357057 11.557662 5.105633 4.567739 0.000000 3.673200 6.719662 2.567727 5.152448 1.020004 7.098505 8.218534 6.029764 5.917770 8.268670 7.305663 7.452641 9.438827 8.758962 9.678475 5.576952 4.909230 2.062103 5.134276 9.252283 7.644009 6.849361 10.311654 4.289599 9.209041 10.701854 5.771867 4.701229 1.761431 0.000000 0.7766690 0.1765033 0.1492172 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8009 LenP2D= 25778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1159.21104675645 -1158.99324665580 0.217800100646 -1159.45918919901 -0.465942543212 -1159.49546827180 -0.036279072789 -1159.57510250521 -0.079634233413 -1159.58182118929 -0.006718684078 -1159.58290005710 -0.001078867807 -1159.58303257969 -0.000132522595 -1159.58305270062 -0.000020120920 -1159.58305449304 -0.000001792427 -1159.58314050690 -0.000086013859 -1159.58314065616 -0.000000149262 -1159.58314063079 0.000000025371 -1159.58314081488 -0.000000184093 -1159.58314082624 -0.000000011355 -1159.58314082678 -0.000000000544 -1159.58314082686 -0.000000000079 -1159.58314082687 -0.000000000003 -1159.58314082689 -0.000000000021 -1159.58314083 19 1.155790367919e+03 -5.365232000175e+03 1.728561916247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18072727e+00 1.48249307e+00 4.71863569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 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 0.031138726 -0.011270899 0.030924725 -0.017005436 -0.070071282 0.019209290 -0.043759933 0.030690103 -0.054435241 -0.003592011 0.002419001 0.000206039 0.000894710 0.003558924 0.002519799 0.008059523 0.014431814 -0.004374908 -0.009141102 -0.014558171 0.004605561 0.020626645 -0.006137311 -0.002595463 -0.009990313 0.005011906 0.000982017 -0.016497568 0.004005755 0.002541543 0.015255269 -0.011835593 -0.000825813 0.015376848 -0.001874328 -0.002674189 0.008185474 -0.013439460 0.000932325 -0.016077297 0.004195359 0.002406985 -0.010763548 0.012444636 -0.000226619 0.004482840 0.062938095 -0.026802610 -0.002428248 -0.010829223 -0.031358572 0.032930165 -0.009212055 0.042344350 0.004374606 0.004340455 -0.001688886 -0.001476758 -0.003271550 0.000890885 -0.001695904 0.004701990 -0.000561724 0.002410665 0.004963756 -0.001414646 -0.002569404 -0.004153271 0.001284210 0.002569550 -0.007584090 0.001644695 -0.001581342 0.004456822 -0.000534707 -0.005155123 -0.000628774 0.001134124 -0.005093053 0.006215369 0.006863309 -0.001167512 0.002174890 0.007517660 0.005703158 -0.007827198 0.005315803 -0.004013626 0.006144331 -0.003829938 0.070071282 0.016927917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.60199641680 -1159.60200836811 -0.000011951308 -1159.60200838758 -0.000000019467 -1159.60200845436 -0.000000066781 -1159.60200849353 -0.000000039171 -1159.60200849861 -0.000000005080 -1159.60200849873 -0.000000000121 -1159.60200849881 -0.000000000077 -1159.60200849880 0.000000000010 -1159.60200850 9 1.154840768921e+03 -5.330670055797e+03 1.711847681483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 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 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-0.00086 -0.02781 -0.00158 -0.02134 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97836 1.00770 1.08843 0.84374 1.80495 1.78984 1.79965 0.21018 0.21199 0.21093 0.77856 0.59128 0.71208 0.81261 0.36441 0.64646 1.13252 0.85919 0.97397 0.86153 1.30309 1.04813 1.02393 0.43144 0.23658 0.38422 1.13249 0.85924 0.96851 0.86078 1.06225 1.25088 1.07406 0.30670 0.41846 0.32798 1.15914 0.83107 0.82375 0.75997 0.97695 1.01311 1.13227 0.13045 0.16569 0.45802 1.15910 0.83134 0.82597 0.71140 1.07911 0.98388 1.08380 0.34104 0.20565 0.35146 1.17436 0.81383 0.75578 0.43777 0.91477 0.91635 0.77471 -0.17053 -0.22589 0.18363 1.17435 0.81386 0.75526 0.44380 0.91662 0.91182 0.78137 -0.12619 -0.24455 0.18741 1.17439 0.81407 0.76475 0.31036 0.81173 0.95599 0.80367 -0.10271 -0.22269 0.18551 1.17429 0.81398 0.74140 0.60492 0.91718 0.91848 0.80274 0.21527 0.22034 0.26521 1.17438 0.81397 0.75131 0.57086 0.92769 0.92363 0.76101 0.14910 0.10059 0.25200 1.17435 0.81404 0.75012 0.56905 0.92304 0.93645 0.76484 0.05376 0.16422 0.22967 1.17438 0.81403 0.75223 0.54653 0.92449 0.91872 0.77083 0.12245 0.14527 0.25280 1.17439 0.81402 0.75329 0.54761 0.91080 0.93698 0.76345 0.08793 0.17653 0.24809 1.17441 0.81415 0.75427 0.53041 0.91735 0.92605 0.76031 0.01915 0.11003 0.23737 1.17441 0.81416 0.75347 0.53108 0.93189 0.90854 0.76562 0.15371 -0.03018 0.24441 1.17453 0.81418 0.78845 0.23413 0.88287 0.84492 0.75558 0.03197 0.04947 0.16783 1.17435 0.81406 0.71851 0.86486 0.87246 0.94368 0.83245 0.15488 0.28133 0.16529 1.17462 0.81434 0.79203 0.36225 0.79646 0.87469 0.79374 0.12312 0.14846 0.09588 0.51411 0.24119 0.51540 0.24817 0.50573 0.18632 0.51637 0.24700 0.51609 0.24359 0.47361 0.15709 0.51635 0.25812 0.51618 0.25739 0.50358 0.19361 0.50266 0.19555 0.48635 0.16793 0.48389 0.16670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N 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 0.180451 -0.254608 -0.261358 -0.450426 -0.572752 0.425224 0.386253 0.504922 -0.673820 -0.424538 -0.379552 -0.421731 -0.413081 -0.243502 -0.247104 0.256078 -0.821881 0.024404 0.244700 0.236426 0.307958 0.236630 0.240316 0.369300 0.225526 0.226432 0.302809 0.301790 0.345721 0.349413 0.00000 1.30609413e+00 1.81235064e+00 5.24761353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3198 4.6065 1.3338 5.8327 -81.2869 -108.5699 -113.0356 15.6799 5.4079 5.8730 19.6772 -7.6057 -12.0715 15.6799 5.4079 5.8730 -17.7273 86.5390 -15.9265 -30.8310 68.9550 52.3220 5.8967 9.8907 12.3125 41.7036 -6418.4889 -1561.2307 -307.6158 502.1269 148.2820 387.1081 -53.5141 -5.1650 -65.6910 -1235.9680 -1228.0496 -315.5208 148.6047 54.3828 123.4415 0 -1159.6020085 5.857E-9 1.573E-5 14.6295258,-5.6546744,-8.9748514,11.6576331,4.020644,4.3664175 C01 [X(C13H12N2O2S1)] 1.3060941 1.8123506 0.5247614 @ -0.000012952 0.000036266 -0.000015884 0.000002496 0.000048319 -0.000030130 0.000010501 -0.000008360 -0.000015120 0.000023899 -0.000023117 0.000020763 0.000002309 0.000010499 0.000022894 -0.000002400 -0.000006382 0.000002155 0.000006813 0.000009672 -0.000005673 -0.000006212 -0.000001057 0.000000884 0.000005626 0.000005094 0.000001135 0.000008335 -0.000009609 -0.000007911 -0.000006197 0.000013562 -0.000008429 -0.000012783 0.000014459 0.000005087 -0.000015387 0.000012946 -0.000001748 0.000009783 0.000006224 0.000000940 0.000001733 -0.000003502 0.000000525 -0.000018690 -0.000040264 0.000015645 0.000003527 -0.000017279 0.000014963 0.000013386 -0.000042970 0.000061245 -0.000002997 -0.000009148 0.000003660 0.000000563 0.000006922 -0.000010917 0.000000492 -0.000004456 -0.000004506 -0.000001369 -0.000003929 0.000008440 0.000001750 0.000010928 -0.000007937 0.000010758 0.000026279 -0.000032489 0.000003170 0.000000166 0.000006487 0.000005745 0.000007524 -0.000002079 -0.000017589 -0.000006607 -0.000010831 -0.000010952 -0.000004999 -0.000013044 0.000002039 -0.000008140 -0.000015235 -0.000005397 -0.000019040 0.000017110 248.21629999999988 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224679 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3425.inp" -scrdir="/scratch/" chk=000224679-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 000224679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000224 0.000047 0.029181 0.009501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.040850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.3795884995 212 492 212 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721966 0.000000 2.770272 4.681558 0.000000 3.441049 2.366050 2.866911 0.000000 2.709020 5.976736 2.327651 4.683662 0.000000 6.839842 5.428899 5.358424 3.742300 7.083928 0.000000 7.456600 5.384789 6.409898 4.280453 8.082196 1.449833 0.000000 4.722606 3.021744 3.902790 1.421123 5.697931 2.466957 2.860068 0.000000 5.489750 4.403074 3.990024 2.416817 5.823954 1.428356 2.481676 1.405050 0.000000 6.868027 4.279175 6.320113 3.762898 7.957314 2.476813 1.433460 2.447089 2.827360 0.000000 5.569550 2.936708 5.243547 2.507299 6.890116 2.861205 2.471418 1.439033 2.462752 1.393523 0.000000 7.825515 6.800363 5.988704 4.922479 7.627236 1.436066 2.483984 3.789608 2.506108 3.784146 4.296960 0.000000 8.855753 6.725758 7.749201 5.712983 9.368298 2.486316 1.433164 4.293015 3.785842 2.512192 3.789240 2.840232 0.000000 9.134385 7.866337 7.378218 6.175229 8.953440 2.462300 2.849131 4.929220 3.777540 4.282123 5.135436 1.396597 2.451979 0.000000 9.599314 7.836394 8.165107 6.511922 9.753151 2.855756 2.460910 5.135682 4.283847 3.783854 4.932320 2.455243 1.397299 1.432542 0.000000 2.890739 1.268696 3.427985 1.386504 4.890584 4.987485 5.282927 2.531129 3.748214 4.453174 3.064052 6.246536 6.700310 7.446976 7.645765 0.000000 1.902462 2.441862 2.964818 2.440829 4.120575 6.177422 6.671750 3.827081 4.815446 5.950843 4.572957 7.300617 8.102970 8.592005 8.949743 1.535361 0.000000 1.865463 4.739686 1.265142 3.413578 1.371431 6.197899 7.130949 4.553445 4.844351 6.898799 5.749304 6.904857 8.483640 8.266091 8.978741 3.591844 2.851518 0.000000 5.272614 4.907835 3.299031 2.627613 5.175734 2.183492 3.474101 2.171778 1.097791 3.925148 3.459352 2.735797 4.666109 4.126029 4.924521 4.011085 4.766559 4.287858 0.000000 7.620265 4.710349 7.318397 4.656532 8.889238 3.468300 2.183899 3.441735 3.924021 1.096661 2.154751 4.663413 2.740303 4.922032 4.131027 5.134931 6.666753 7.826023 5.021808 0.000000 5.386562 2.207227 5.571326 2.739708 7.097534 3.952227 3.467353 2.185856 3.440703 2.174361 1.091320 5.388124 4.683700 6.205140 5.912312 2.762108 4.288459 5.915530 4.346729 2.503564 0.000000 7.676547 7.138453 5.554106 5.030480 7.146752 2.188733 3.475462 4.136502 2.736981 4.661806 4.936608 1.096818 3.937050 2.167800 3.452472 6.408830 7.269774 6.528473 2.507375 5.618341 6.007758 0.000000 9.451434 7.008556 8.583272 6.337952 10.172014 3.475915 2.184949 4.928909 4.662940 2.742203 4.131100 3.936983 1.096754 3.450591 2.169001 7.172096 8.642912 9.253743 5.620585 2.512427 4.846027 5.033801 0.000000 3.186362 3.232595 1.895592 1.035754 3.922910 3.978510 4.809322 2.098093 2.552126 4.544565 3.410485 4.934450 6.213094 6.280023 6.830711 2.048789 2.471296 2.664614 2.305890 5.516810 3.760789 4.813111 6.956459 0.000000 9.932609 8.884944 8.005257 7.084248 9.509139 3.456288 3.944827 5.906949 4.667492 5.377888 6.206891 2.164829 3.438024 1.095769 2.190417 8.396086 9.464772 8.920530 4.832623 6.000366 7.283407 2.499692 4.348210 7.083075 0.000000 10.672992 8.837281 9.247946 7.593775 10.800343 3.951221 3.455523 6.206928 5.379375 4.675776 5.909861 3.440808 2.167239 2.191653 1.095546 8.702811 10.028417 10.055639 6.002018 4.840820 6.841695 4.349026 2.504259 7.925985 2.513133 0.000000 2.421735 2.548640 4.002391 3.348713 4.911283 7.076056 7.430807 4.652536 5.761466 6.560568 5.167735 8.263672 8.847147 9.519377 9.782658 2.155789 1.099103 3.752918 5.800229 7.151881 4.673741 8.291948 9.294610 3.529681 10.427095 10.845051 0.000000 2.452615 3.255841 2.555390 2.655516 4.053248 6.215309 6.876854 4.044877 4.814341 6.317419 4.991821 7.213509 8.301919 8.548814 9.035519 2.206322 1.102863 2.759139 4.578301 7.119798 4.869512 7.059385 8.928235 2.358449 9.354355 10.124116 1.810827 0.000000 2.770606 6.310552 3.242618 5.337824 1.018930 7.879495 8.790945 6.386543 6.632088 8.571708 7.472969 8.478211 10.078004 9.779721 10.519224 5.341514 4.477720 2.098384 6.067530 9.444953 7.574737 8.046522 10.830679 4.691841 10.357057 11.557662 5.105634 4.567739 0.000000 3.673200 6.719663 2.567727 5.152448 1.020004 7.098505 8.218535 6.029763 5.917770 8.268670 7.305663 7.452640 9.438827 8.758961 9.678475 5.576951 4.909230 2.062103 5.134276 9.252283 7.644009 6.849361 10.311654 4.289599 9.209041 10.701853 5.771867 4.701229 1.761432 0.000000 C13H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:15,14,13,12,10,11,9,17,7,6,8,16,18,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s12;s13s14;s2s4;s1s16;s1s3s5;s9;s10;s11;s12;s13;s4;s14;s15;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7766690 0.1765033 0.1492172 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= 9316 NPrTT= 47384 LenC2= 8009 LenP2D= 25778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1159.23346538351 -1158.62346167340 0.610003710116 -1159.25540588773 -0.631944214335 -1159.55082104790 -0.295415160172 -1159.56105516357 -0.010234115671 -1159.59733917281 -0.036284009234 -1159.60097273661 -0.003633563799 -1159.60172309930 -0.000750362688 -1159.60179466890 -0.000071569603 -1159.60180937173 -0.000014702829 -1159.60181075165 -0.000001379922 -1159.60197284686 -0.000162095208 -1159.60197287274 -0.000000025883 -1159.60197294460 -0.000000071855 -1159.60197309601 -0.000000151414 -1159.60197310619 -0.000000010175 -1159.60197310650 -0.000000000313 -1159.60197310664 -0.000000000144 -1159.60197310668 -0.000000000036 -1159.60197310666 0.000000000018 -1159.60197311 20 1.154841096071e+03 -5.330670766697e+03 1.711848109020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735074. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 7.28D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.75D+02 2.15D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 8.50D-01 9.28D-02. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 4.36D-04 2.21D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.63D-07 3.21D-05. 16 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.63D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 2.31D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.593 29.649 200.652 -0.707 9.891 93.072 520.487 98.512 460.532 6.099 49.372 172.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1849.800S Sat Dec 2 02:34:28 2017 -88.11899 -18.78516 -18.74056 -14.06247 -14.03501 -10.05741 -10.01004 -9.95152 -9.95106 -9.91466 -9.91059 -9.90363 -9.90306 -9.90240 -9.90233 -9.90217 -9.90197 -9.89744 -7.72005 -5.74318 -5.73825 -5.72962 -0.99462 -0.95186 -0.87240 -0.86070 -0.78852 -0.75149 -0.73492 -0.69839 -0.67506 -0.65425 -0.64138 -0.58238 -0.56858 -0.56511 -0.53822 -0.52800 -0.51642 -0.48704 -0.45557 -0.45296 -0.44722 -0.43122 -0.41331 -0.40176 -0.40093 -0.39443 -0.38687 -0.37740 -0.36812 -0.36743 -0.36172 -0.34786 -0.34482 -0.32770 -0.32517 -0.30190 -0.29508 -0.28783 -0.27235 -0.25976 -0.25533 -0.24405 -0.24093 -0.20546 -0.20431 -0.18202 -0.07352 -0.05845 -0.05474 -0.03007 -0.01639 -0.00567 0.01397 0.04510 0.06315 0.08444 0.10070 0.10259 0.11377 0.12321 0.12664 0.13354 0.13555 0.13940 0.14080 0.14693 0.17351 0.18623 0.18867 0.20214 0.21500 0.22019 0.22571 0.23778 0.24103 0.24936 0.25711 0.26220 0.26888 0.27339 0.27567 0.28253 0.29370 0.30250 0.31100 0.32054 0.32894 0.33272 0.34704 0.35309 0.36184 0.36261 0.36761 0.37285 0.37938 0.38120 0.38812 0.39273 0.40400 0.40858 0.41118 0.41423 0.42102 0.42440 0.42987 0.44853 0.44968 0.45754 0.46505 0.47154 0.48490 0.48683 0.50604 0.51200 0.52599 0.53922 0.55679 0.56648 0.57407 0.58614 0.59320 0.61058 0.62564 0.64253 0.64814 0.65867 0.68385 0.69408 0.70875 0.71171 0.74197 0.74952 0.76763 0.78028 0.78998 0.81290 0.82678 0.87087 0.88842 0.90411 0.91650 0.92951 0.93032 0.96688 0.97280 0.98872 0.99724 1.00653 1.03927 1.04277 1.04835 1.06301 1.08407 1.10454 1.14921 1.17693 1.19201 1.23589 1.25966 1.28903 1.29507 1.31883 1.36111 1.42184 1.44295 1.49100 1.64819 1.68931 5.10221 5.11021 5.18967 7.36691 22.27072 22.32893 22.41838 22.47633 22.56879 22.57323 22.58727 22.59259 22.68180 22.69751 22.75094 22.76870 22.79433 31.40429 31.52057 41.49617 41.54661 191.60744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N 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 0.180376 -0.254647 -0.261380 -0.450441 -0.572765 0.425315 0.386400 0.504965 -0.673928 -0.424660 -0.379453 -0.421812 -0.413178 -0.243453 -0.247120 0.256163 -0.821860 0.024477 0.244699 0.236450 0.307900 0.236650 0.240339 0.369298 0.225494 0.226443 0.302812 0.301782 0.345723 0.349413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.180376 -0.254647 -0.261380 -0.081143 0.122370 0.425315 0.386400 0.504965 -0.429229 -0.188210 -0.071553 -0.185162 -0.172839 -0.017959 -0.020677 0.256163 -0.217266 0.024477 0.00000 -1.19340273e+00 1.94240115e+00 -2.61021811e-01 2.87592714e+02 2.96494186e+01 2.00652430e+02 -7.06754181e-01 9.89061987e+00 9.30718462e+01 -3.3853 -0.0019 -0.0014 0.0013 3.4025 7.8916 30.1406 34.6061 57.8267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9920 34.5993 57.8235 70.8894 81.9466 135.9469 144.7351 185.4147 190.6183 203.4852 262.7400 311.9341 327.8528 380.6939 405.6556 414.8090 443.0076 465.1915 476.1218 477.9836 513.8335 536.8170 550.1012 561.7584 614.2317 618.9802 644.4580 650.1598 661.7235 734.4861 756.5875 758.4562 774.2796 783.2201 836.9704 849.8018 864.5879 886.2355 901.1979 916.3783 935.9584 960.1530 975.4769 986.3945 1000.2266 1022.2201 1061.7106 1123.8565 1145.8551 1159.8063 1171.6113 1201.3531 1236.6108 1245.1634 1248.3812 1277.1351 1278.3397 1310.7651 1351.5784 1405.5422 1414.9403 1421.8762 1438.7995 1465.9611 1510.3133 1555.6528 1588.6292 1593.6152 1608.9852 1624.4692 1640.6931 1655.8045 3045.2090 3115.1530 3117.7073 3122.9546 3129.5594 3140.4708 3144.2645 3160.2330 3191.2246 3304.2569 3521.4563 3673.0958 4.5592 5.9155 7.5621 8.0168 7.1679 7.3756 5.7958 4.0109 6.4169 4.8569 7.6688 3.4338 4.5093 4.2338 3.4202 3.8152 7.0131 2.6468 2.0753 1.7900 6.7088 3.8278 1.2697 6.2266 3.8561 6.1512 4.1811 5.7864 2.8222 5.8800 1.3381 4.6700 4.9935 2.4788 1.2781 3.0427 1.4256 1.5042 2.5007 1.6057 4.8756 1.4012 4.0162 1.3327 1.3423 2.2398 2.0332 1.7163 1.2958 1.2208 1.0760 1.4506 2.4073 1.4929 1.3709 2.0618 2.5020 2.5490 1.9199 4.1076 1.1134 3.7239 4.4954 2.3470 3.4414 2.7680 3.4105 2.0644 5.0762 2.4800 6.0430 3.3366 1.0605 1.0913 1.0859 1.0890 1.0905 1.0948 1.1046 1.1003 1.0949 1.0817 1.0449 1.1051 0.0024 0.0042 0.0149 0.0237 0.0284 0.0803 0.0715 0.0812 0.1374 0.1185 0.3119 0.1969 0.2856 0.3615 0.3316 0.3868 0.8109 0.3375 0.2772 0.2409 1.0436 0.6499 0.2264 1.1577 0.8572 1.3886 1.0231 1.4411 0.7281 1.8689 0.4513 1.5828 1.7638 0.8959 0.5275 1.2946 0.6279 0.6961 1.1966 0.7944 2.5165 0.7611 2.2516 0.7640 0.7912 1.3789 1.3503 1.2772 1.0024 0.9675 0.8702 1.2335 2.1690 1.3637 1.2588 1.9814 2.4089 2.5803 2.0663 4.7811 1.3133 4.4358 5.4831 2.9717 4.6251 3.9468 5.0713 3.0890 7.7427 3.8559 9.5843 5.3899 5.7940 6.2397 6.2186 6.2574 6.2926 6.3619 6.4345 6.4746 6.5698 6.9586 7.6345 8.7842 1.3232 2.0868 3.0654 2.1641 7.0621 8.9457 10.8736 2.2802 5.4515 4.9594 3.6101 3.4112 3.1519 4.4098 1.0270 2.3779 0.6521 18.8043 15.6194 9.4996 0.8035 2.7022 265.3451 3.3829 37.4475 12.7727 53.2395 34.6497 1.5592 3.1378 64.5919 0.1640 3.1104 1.5403 26.6447 1.7568 8.7783 97.7161 2.9596 78.1158 4.8886 17.1567 2.0411 0.0751 0.5851 6.9913 6.7960 13.3612 26.2270 4.4843 2.1904 3.7606 6.5515 31.4857 9.5927 26.2285 188.6515 72.8529 51.2672 14.3848 37.8851 24.9351 21.6627 7.9759 250.6722 178.5804 134.6204 0.4246 156.0993 332.2434 109.7458 167.5072 5.9144 8.6758 8.8716 0.4348 11.4424 36.6266 0.0291 41.6891 8.7932 329.4981 84.7689 44.6917 16 8 8 7 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