Gaussian 09 GINC-KIMIK2033 CBGUSER 000284768 EM64L-G09RevD.01 29-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 168.17469999999997 0 1 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1223.inp" -scrdir="/scratch/" chk=000284768.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 000284768 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 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 9 12 4 5 6 7 8 21 5 13 14 15 16 7 17 18 19 20 9 22 23 10 11 24 12 25 26 1.7519 1.7434 1.495 1.4957 1.4864 1.4951 1.5007 1.0277 1.5133 1.094 1.0901 1.0903 1.0935 1.5423 1.1135 1.1119 1.1124 1.1123 1.484 1.1151 1.1205 1.3616 1.4474 1.083 1.3592 1.0821 1.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 5 7 7 8 2 2 5 5 13 2 2 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 3 3 3 9 9 22 1 1 8 9 9 11 10 10 12 1 1 11 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 6 8 21 21 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 22 23 22 23 23 8 10 10 11 24 24 12 25 25 11 26 26 92.9752 116.9913 117.4359 111.376 109.7435 109.4229 114.8485 121.4414 120.3264 120.2988 111.3992 121.2854 114.9821 120.241 120.3021 111.483 107.9909 106.7959 114.9822 110.6268 109.8237 106.5727 108.0012 108.7653 113.7995 109.7289 109.9407 106.5596 109.9029 112.9951 106.906 111.4048 109.394 106.0187 120.2696 109.8451 129.8844 113.4296 124.4603 122.1099 113.6919 121.2747 125.0333 110.0576 121.1084 128.834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 6 6 6 6 4 4 4 5 5 5 8 8 8 21 21 21 7 7 7 21 21 21 13 13 14 14 2 2 2 17 17 17 18 18 18 3 3 22 22 23 23 1 1 8 8 9 9 24 24 10 10 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 12 12 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 10 11 26 13 14 15 16 7 17 18 7 17 18 6 19 20 6 19 20 9 22 23 9 22 23 15 16 15 16 3 19 20 3 19 20 3 19 20 1 10 1 10 1 10 11 24 11 24 12 25 12 25 1 26 1 26 -179.4659 0.2122 -0.2428 179.696 140.1459 1.1714 -1.8654 -140.9692 155.9938 -84.9994 32.9915 86.6343 -154.3588 -36.3679 175.2564 56.2262 -62.3831 -63.4188 177.551 58.9417 164.6032 39.4834 -76.767 43.0917 -82.0281 161.7215 -146.4287 -0.1565 -0.1867 146.0855 -179.8736 -61.4573 55.4278 63.5837 -178.0001 -61.1149 -53.7814 64.6348 -178.48 -130.082 50.3126 -4.0548 176.3398 112.8314 -66.774 -0.1298 179.6651 179.5079 -0.6972 -0.0545 -179.9576 -179.8548 0.2422 0.2122 -179.7205 -179.8891 0.1783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 4840 LenP2D= 15946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.16D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00272 0.00401 0.00434 0.00544 0.01278 0.01541 0.01873 0.02049 0.02211 0.02288 0.02357 0.03442 0.03525 0.03820 0.04131 0.04216 0.04390 0.04519 0.05302 0.05440 0.05527 0.06529 0.08755 0.08809 0.09543 0.10056 0.11805 0.12076 0.12522 0.12753 0.13482 0.14045 0.14721 0.16002 0.16017 0.16110 0.17573 0.21574 0.22040 0.22053 0.22159 0.22617 0.24938 0.25189 0.26367 0.28107 0.28280 0.29170 0.29881 0.30285 0.31690 0.32116 0.32260 0.32365 0.32376 0.32420 0.32574 0.33031 0.34304 0.34349 0.34471 0.34630 0.34797 0.35009 0.35658 0.35883 0.36680 0.38816 0.43177 0.49179 0.56930 RFO step: Lambda=-3.37798203D-08. 1 2 0.00102748 0.00000056 0.00000088 0.00000078 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 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 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 3.42337 3.39575 2.84979 2.85628 2.81485 2.79478 2.79398 1.94633 2.87584 2.06790 2.07761 2.07802 2.06788 2.90759 2.09446 2.10977 2.09381 2.10924 2.85457 2.11526 2.09755 2.62056 2.73184 2.06330 2.61644 2.06543 2.05680 1.57883 2.01767 2.01091 1.99740 1.95570 1.93640 2.01505 2.06312 2.09859 2.04150 2.00757 2.05867 2.01568 2.04296 2.09955 2.00944 1.91279 1.87329 1.97884 1.91796 1.90026 1.87994 1.92487 1.88733 1.98246 1.90621 1.89506 1.86598 1.92967 1.98060 1.87267 1.91345 1.91708 1.84767 2.09889 1.93105 2.25311 1.98847 2.12103 2.17368 1.98223 2.15620 2.14476 1.94417 2.07877 2.26025 -3.11911 0.00627 -0.00652 3.13518 2.48883 0.01220 -0.00336 -2.47793 2.73192 -1.46905 0.60484 1.54805 -2.65292 -0.57903 3.06870 0.98541 -1.08267 -0.99036 -3.07365 1.14145 -3.03596 1.08903 -0.94563 1.01327 -1.14492 3.10360 -2.58666 0.00143 -0.00736 2.58074 3.11354 -1.09785 0.93099 1.05901 3.13081 -1.12354 -0.99615 1.07564 3.10448 -2.64603 0.51512 -0.44959 2.71156 1.57375 -1.54829 -0.00461 3.14042 3.11893 -0.01921 -0.00037 -3.14061 3.13766 -0.00258 0.00523 -3.13649 -3.13770 0.00376 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00010 0.00005 0.00001 0.00001 0.00000 0.00003 0.00008 0.00002 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00005 -0.00009 0.00000 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00016 0.00006 -0.00007 0.00000 -0.00013 0.00009 -0.00009 0.00002 -0.00016 0.00007 0.00010 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00006 -0.00007 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00010 0.00005 0.00002 0.00009 -0.00011 -0.00001 -0.00005 0.00006 -0.00007 -0.00001 -0.00006 -0.00013 0.00001 -0.00014 0.00013 0.00005 0.00031 0.00027 0.00023 0.00029 0.00025 0.00022 0.00036 0.00035 0.00035 0.00057 0.00056 0.00056 0.00021 0.00030 0.00025 0.00008 0.00017 0.00012 0.00002 0.00008 -0.00001 0.00005 -0.00040 -0.00035 -0.00038 -0.00036 -0.00031 -0.00034 -0.00033 -0.00028 -0.00031 0.00135 0.00128 0.00132 0.00124 0.00129 0.00121 0.00007 -0.00009 0.00015 -0.00001 -0.00013 0.00006 0.00004 0.00023 0.00012 0.00019 -0.00007 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00006 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00008 -0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00023 0.00011 0.00005 -0.00012 -0.00010 0.00005 -0.00004 0.00008 -0.00012 0.00003 -0.00001 0.00002 -0.00015 0.00008 0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00009 -0.00003 0.00000 0.00006 -0.00003 0.00008 0.00009 -0.00004 -0.00011 0.00012 -0.00005 0.00000 -0.00004 -0.00001 0.00005 0.00000 -0.00006 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00008 -0.00006 -0.00013 -0.00014 0.00014 -0.00011 -0.00018 0.00042 0.00032 0.00013 0.00014 0.00007 -0.00003 -0.00001 -0.00008 0.00029 0.00028 0.00019 0.00009 0.00008 -0.00001 -0.00019 -0.00038 -0.00028 0.00002 -0.00017 -0.00007 0.00006 0.00002 0.00006 0.00002 -0.00016 -0.00020 -0.00008 -0.00014 -0.00019 -0.00007 -0.00012 -0.00017 -0.00005 -0.00031 -0.00022 -0.00022 -0.00013 -0.00019 -0.00010 0.00037 -0.00004 0.00028 -0.00012 -0.00049 -0.00039 -0.00007 0.00003 0.00037 0.00005 0.00027 -0.00004 0.00008 0.00003 -0.00002 -0.00007 -0.00007 0.00008 0.00007 -0.00003 0.00011 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00011 -0.00004 0.00001 -0.00005 -0.00006 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00020 0.00010 0.00002 -0.00011 0.00006 0.00010 -0.00011 0.00009 -0.00025 0.00013 -0.00010 0.00004 -0.00031 0.00015 0.00015 0.00005 -0.00007 0.00002 -0.00001 0.00006 -0.00006 -0.00009 0.00002 -0.00001 0.00005 -0.00002 0.00006 0.00006 -0.00002 -0.00006 0.00005 -0.00004 -0.00001 0.00000 -0.00004 0.00003 0.00004 -0.00016 0.00013 0.00002 0.00007 -0.00009 -0.00001 -0.00013 0.00013 -0.00013 -0.00014 -0.00020 0.00001 -0.00010 -0.00032 0.00055 0.00037 0.00043 0.00041 0.00030 0.00026 0.00024 0.00014 0.00064 0.00062 0.00054 0.00065 0.00063 0.00055 0.00002 -0.00008 -0.00003 0.00009 -0.00001 0.00005 0.00008 0.00010 0.00005 0.00007 -0.00055 -0.00055 -0.00046 -0.00050 -0.00050 -0.00041 -0.00045 -0.00045 -0.00036 0.00104 0.00106 0.00110 0.00112 0.00110 0.00112 0.00044 -0.00013 0.00043 -0.00014 -0.00061 -0.00033 -0.00003 0.00026 0.00048 0.00024 0.00020 -0.00004 3.42346 3.39578 2.84978 2.85621 2.81478 2.79485 2.79405 1.94630 2.87596 2.06787 2.07760 2.07802 2.06785 2.90759 2.09448 2.10978 2.09381 2.10921 2.85446 2.11522 2.09756 2.62050 2.73178 2.06330 2.61638 2.06542 2.05678 1.57881 2.01787 2.01102 1.99742 1.95559 1.93646 2.01515 2.06300 2.09868 2.04125 2.00770 2.05857 2.01572 2.04265 2.09970 2.00959 1.91285 1.87323 1.97886 1.91795 1.90031 1.87988 1.92478 1.88735 1.98245 1.90626 1.89504 1.86604 1.92973 1.98059 1.87261 1.91350 1.91704 1.84766 2.09889 1.93101 2.25314 1.98851 2.12087 2.17380 1.98225 2.15627 2.14467 1.94416 2.07865 2.26038 -3.11924 0.00613 -0.00672 3.13520 2.48873 0.01188 -0.00282 -2.47756 2.73235 -1.46864 0.60515 1.54831 -2.65268 -0.57889 3.06934 0.98603 -1.08213 -0.98970 -3.07301 1.14201 -3.03594 1.08895 -0.94566 1.01336 -1.14493 3.10365 -2.58659 0.00153 -0.00731 2.58081 3.11299 -1.09841 0.93052 1.05852 3.13031 -1.12395 -0.99660 1.07519 3.10412 -2.64498 0.51618 -0.44848 2.71267 1.57485 -1.54718 -0.00417 3.14030 3.11937 -0.01935 -0.00098 -3.14094 3.13763 -0.00232 0.00572 -3.13624 -3.13750 0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.004675 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.800148e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 9 12 4 5 6 7 8 21 5 13 14 15 16 7 17 18 19 20 9 22 23 10 11 24 12 25 26 1.8116 1.797 1.508 1.5115 1.4896 1.4789 1.4785 1.03 1.5218 1.0943 1.0994 1.0996 1.0943 1.5386 1.1083 1.1164 1.108 1.1162 1.5106 1.1193 1.11 1.3867 1.4456 1.0919 1.3846 1.093 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 5 7 7 8 2 2 5 5 13 2 2 4 4 15 2 2 2 7 7 17 3 3 3 6 6 19 3 3 3 9 9 22 1 1 8 9 9 11 10 10 12 1 1 11 1 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 6 6 8 21 21 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 22 23 22 23 23 8 10 10 11 24 24 12 25 25 11 26 26 90.4602 115.6042 115.2169 114.4426 112.0532 110.9474 115.4537 118.2078 120.2403 116.9692 115.0255 117.9532 115.4902 117.0531 120.2954 115.1327 109.5949 107.3318 113.3792 109.891 108.8766 107.7128 110.2869 108.1361 113.5867 109.2177 108.5791 106.9129 110.5618 113.4801 107.2963 109.6327 109.8407 105.8636 120.2574 110.6411 129.0937 113.931 121.5261 124.5425 113.5734 123.5409 122.8856 111.3926 119.1049 129.5025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 6 6 6 6 4 4 4 5 5 5 8 8 8 21 21 21 7 7 7 21 21 21 13 13 14 14 2 2 2 17 17 17 18 18 18 3 3 22 22 23 23 1 1 8 8 9 9 24 24 10 10 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 12 12 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 10 11 26 13 14 15 16 7 17 18 7 17 18 6 19 20 6 19 20 9 22 23 9 22 23 15 16 15 16 3 19 20 3 19 20 3 19 20 1 10 1 10 1 10 11 24 11 24 12 25 12 25 1 26 1 -178.7116 0.3593 -0.3737 179.6327 142.5994 0.699 -0.1926 -141.9747 156.5274 -84.1702 34.6549 88.6966 -152.001 -33.176 175.8237 56.46 -62.0326 -56.7432 -176.1069 65.4005 -173.9477 62.3971 -54.1805 58.056 -65.5993 177.8231 -148.2049 0.0822 -0.4217 147.8654 178.3926 -62.9024 53.3416 60.6771 179.3821 -64.3739 -57.0753 61.6297 177.8737 -151.6061 29.5141 -25.7594 155.3608 90.1692 -88.7106 -0.2642 179.933 178.7018 -1.1009 -0.0211 -179.9436 179.7747 -0.1477 0.2998 -179.7075 -179.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.17469999999997 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408237 0.000000 3.913105 3.756275 0.000000 8.756685 1.494995 4.960295 0.000000 8.279430 1.495712 4.569005 1.513346 0.000000 6.253654 1.486426 2.457493 2.541966 2.548604 0.000000 5.028784 2.450380 1.495097 3.804359 3.273869 1.542313 0.000000 2.809328 4.922289 1.500697 6.223340 5.587885 3.812345 2.474469 0.000000 1.751916 6.157843 2.443463 7.402431 6.918762 4.893899 3.760036 1.483970 0.000000 2.557849 6.789552 3.069984 7.871384 7.511409 5.394533 4.543166 2.578231 1.361559 0.000000 2.551923 8.116213 4.403209 9.214922 8.914873 6.713691 5.867255 3.798540 2.348584 1.447359 0.000000 1.743404 8.518930 4.840690 9.747494 9.394654 7.206771 6.188551 3.980813 2.534902 2.350161 1.359207 0.000000 9.539005 2.192316 5.852236 1.093954 2.271297 3.416402 4.632415 7.096202 8.280873 8.804868 10.114614 10.582549 0.000000 8.977460 2.263494 5.104646 1.090073 2.267820 2.766593 4.199247 6.469984 7.521312 7.803933 9.131842 9.795944 1.804213 0.000000 8.155273 2.262636 4.426200 2.267348 1.090270 2.774205 3.336296 5.373088 6.676043 7.162066 8.599054 9.178343 3.177757 2.612402 0.000000 8.772633 2.194143 5.273737 2.270625 1.093459 3.425861 3.869833 6.114848 7.524141 8.244140 9.639474 10.016867 2.617427 3.176492 1.804866 0.000000 6.242573 2.098999 2.744643 2.974389 3.418567 1.113469 2.197383 4.163158 5.014818 5.444026 6.635216 7.096727 3.642187 3.075609 3.787069 4.264523 0.000000 6.547377 2.200412 2.651328 2.734762 2.760491 1.111897 2.185904 4.042835 5.004427 5.256712 6.615677 7.300946 3.756762 2.566384 2.610383 3.789416 1.783928 0.000000 5.423828 2.707447 2.131386 3.944491 3.005064 2.185062 1.112405 2.680569 4.111043 4.913766 6.292830 6.632080 4.822036 4.398081 2.838247 3.459486 3.114463 2.553180 0.000000 4.996298 2.661296 2.194272 4.147522 3.657486 2.187742 1.112339 2.806235 4.065753 5.055210 6.253415 6.347513 4.773172 4.735495 3.975122 4.022843 2.545753 3.107813 1.783277 0.000000 3.789064 4.037673 1.027717 5.210877 5.089961 2.682304 2.080777 2.081835 2.534275 3.038470 4.191342 4.586311 6.015224 5.299883 5.089781 5.834759 2.530794 2.973556 2.986871 2.490987 0.000000 2.815772 4.996729 2.191587 6.414304 5.711960 4.121927 2.634895 1.115116 2.157198 3.460377 4.476343 4.336155 7.180237 6.829245 5.648297 6.070066 4.452171 4.600818 2.814328 2.518410 2.628076 0.000000 3.485715 5.156722 2.117905 6.365791 5.526643 4.150901 2.833412 1.120475 2.135861 2.964083 4.233188 4.535449 7.303069 6.597942 5.125822 6.007265 4.734464 4.203493 2.593198 3.345615 2.960313 1.785645 0.000000 3.613317 6.537052 3.032777 7.463597 7.150623 5.105953 4.481145 2.936270 2.166904 1.083006 2.221292 3.357808 8.447224 7.271983 6.703890 7.965988 5.213460 4.755553 4.797206 5.196410 3.101836 3.983738 3.113616 0.000000 3.607857 8.835553 5.195322 9.834176 9.607736 7.389367 6.686528 4.745671 3.351401 2.211752 1.082077 2.169546 10.753174 9.645673 9.240082 10.394119 7.272584 7.170572 7.114661 7.157644 4.951101 5.503665 5.098791 2.584789 0.000000 2.476474 9.513116 5.877649 10.757444 10.426986 8.215641 7.196605 4.998101 3.583536 3.393699 2.199261 1.075313 11.565672 10.813580 10.236361 11.031338 8.050515 8.340581 7.657720 7.282329 5.567439 5.245593 5.552417 4.356515 2.655111 0.000000 3.1062319 0.2398283 0.2317192 -9.92094 -9.92053 -9.92007 -9.91917 -9.91730 -9.90301 -9.89844 -7.71513 -5.73681 -5.73143 -5.72689 -0.88187 -0.83198 -0.81186 -0.70465 -0.67289 -0.66920 -0.60895 -0.57118 -0.55496 -0.52619 -0.50859 -0.48644 -0.46116 -0.44554 -0.43575 -0.41323 -0.39950 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31.50573 191.70739 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 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 -88.11088 -13.99773 -13.98453 -9.93324 -9.92735 -9.92094 -9.92053 -9.92007 -9.91917 -9.91730 -9.90301 -9.89844 -7.71513 -5.73681 -5.73143 -5.72689 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AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.791220 0.000000 4.103090 3.780561 0.000000 9.070403 1.508045 4.981091 0.000000 8.516943 1.511476 4.591213 1.521831 0.000000 6.571003 1.489555 2.476404 2.536627 2.534119 0.000000 5.333277 2.474552 1.478932 3.824659 3.301634 1.538631 0.000000 2.884684 4.959577 1.478508 6.257616 5.640103 3.828264 2.486522 0.000000 1.811571 6.216941 2.456956 7.404806 6.894272 4.922086 3.803950 1.510574 0.000000 2.641208 6.630060 2.986069 7.618807 7.239575 5.216560 4.424405 2.616631 1.386738 0.000000 2.638381 8.060003 4.387208 9.034199 8.681653 6.632245 5.841205 3.844162 2.374711 1.445628 0.000000 1.796951 8.709665 4.931994 9.827897 9.391558 7.344142 6.342224 4.038892 2.561859 2.368077 1.384560 0.000000 9.953139 2.211364 5.887737 1.094283 2.278338 3.429963 4.670891 7.145263 8.337564 8.606697 10.017385 10.773129 0.000000 9.133788 2.247284 5.049166 1.099422 2.245500 2.697574 4.144115 6.419295 7.396426 7.408439 8.779417 9.696685 1.850417 0.000000 8.197275 2.247658 4.387923 2.246645 1.099639 2.688017 3.310089 5.382104 6.521559 6.743112 8.163015 8.945496 3.169750 2.520575 0.000000 9.069457 2.214858 5.312029 2.278939 1.094276 3.426024 3.921793 6.194278 7.543718 8.021311 9.463485 10.078418 2.624960 3.168325 1.851695 0.000000 6.661288 2.104956 2.737166 2.963883 3.407923 1.108342 2.180877 4.146351 5.085321 5.319279 6.656489 7.363719 3.665355 2.997134 3.691890 4.278815 0.000000 6.714482 2.187468 2.695912 2.699136 2.685662 1.116440 2.173785 4.068847 4.951570 4.977032 6.376608 7.256961 3.738855 2.463838 2.434373 3.721611 1.796610 0.000000 5.560285 2.738647 2.105953 3.978178 3.046132 2.171943 1.107995 2.699342 4.057306 4.698329 6.113688 6.599889 4.868406 4.356793 2.846577 3.521743 3.092241 2.507667 0.000000 5.516741 2.654440 2.180386 4.149013 3.673848 2.169688 1.116159 2.829259 4.242187 5.086595 6.433819 6.743712 4.796470 4.674879 3.955809 4.072501 2.531956 3.091307 1.786902 0.000000 4.186745 4.062789 1.029953 5.207207 5.101649 2.690507 2.095683 2.082215 2.671590 3.048785 4.330798 4.887173 6.040049 5.199570 5.016598 5.881589 2.514528 2.984463 2.985311 2.547784 0.000000 2.902692 5.221468 2.181217 6.637693 6.033242 4.260720 2.831857 1.119349 2.161249 3.457806 4.498733 4.395662 7.415866 6.939344 5.948870 6.462916 4.472415 4.744315 3.138019 2.719746 2.533743 0.000000 3.374766 5.028290 2.096158 6.286161 5.426039 4.069834 2.669171 1.109976 2.156860 3.134530 4.331567 4.523833 7.205080 6.500510 5.050668 5.875866 4.642487 4.213764 2.403392 3.095526 2.970496 1.778829 0.000000 3.692737 6.079758 2.777784 6.910956 6.612873 4.642410 4.121348 2.920294 2.167627 1.091853 2.252101 3.399724 7.927487 6.589063 6.055538 7.475287 4.773387 4.217889 4.393538 4.956404 2.863789 3.914521 3.350027 0.000000 3.694356 8.701429 5.174879 9.550834 9.278093 7.244653 6.620609 4.815365 3.401282 2.242877 1.092980 2.180583 10.549438 9.181880 8.700695 10.120052 7.232418 6.860932 6.896183 7.296215 5.064587 5.536546 5.267534 2.668661 0.000000 2.513232 9.783718 6.004016 10.910350 10.476034 8.419937 7.406676 5.067116 3.620936 3.425733 2.240279 1.088412 11.849074 10.773438 10.027712 11.151495 8.408488 8.339119 7.660506 7.762736 5.922585 5.322991 5.522351 4.418050 2.671502 0.000000 3.0166647 0.2356708 0.2250757 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 4835 LenP2D= 15918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -857.832412578259 -857.874502208598 -0.042089630339 -858.081610804405 -0.207108595808 -858.089207381153 -0.007596576748 -858.105870495673 -0.016663114520 -858.106240258058 -0.000369762385 -858.106256132170 -0.000015874112 -858.106259362062 -0.000003229892 -858.106197026365 0.000062335698 -858.106196656307 0.000000370058 -858.106197207345 -0.000000551038 -858.106197293863 -0.000000086518 -858.106197297534 -0.000000003671 -858.106197297720 -0.000000000186 -858.106197297744 -0.000000000024 -858.106197297759 -0.000000000015 -858.106197298 16 8.551780336955e+02 -3.479261783368e+03 1.033982277152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16719355e-01 4.30625822e-01 -5.98962654e-03 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 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003393718 -0.043012986 0.006554262 0.005186967 0.000172410 -0.005472977 -0.002928206 -0.011745942 0.010357352 -0.010840634 -0.004400363 -0.005738768 -0.005614989 -0.004327135 0.008064574 -0.001465944 -0.008161134 -0.000399474 0.002524583 0.012956870 -0.002738419 -0.013991788 0.009369201 0.007604143 -0.008073238 -0.005384133 0.005440018 0.013997340 0.022427748 -0.008697092 -0.014017132 0.026312923 -0.000541017 0.012077369 -0.004430558 -0.003044185 -0.001785430 -0.002300337 0.001644016 0.006547333 0.006894620 0.001650260 0.005265977 0.007732557 -0.001620267 -0.002205992 -0.002316820 -0.001256381 0.000668606 -0.000865574 0.003344545 -0.000850065 0.001462733 0.003604320 0.001062725 0.001490607 -0.003129871 0.000172560 -0.000951222 -0.001531757 0.001924501 -0.000087531 -0.003823816 0.000946193 -0.001114433 -0.002139319 -0.000259000 -0.003901427 -0.005024046 -0.005229770 0.003860446 0.001059618 0.006003159 0.004399063 -0.002615872 0.007491158 -0.004079584 -0.001549849 0.043012986 0.008436759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.115264757842 -858.115273427276 -0.000008669434 -858.115273271999 0.000000155277 -858.115273519275 -0.000000247276 -858.115273528726 -0.000000009451 -858.115273533597 -0.000000004871 -858.115273533853 -0.000000000256 -858.115273533859 -0.000000000006 -858.115273533852 0.000000000006 -858.115273534 9 8.547454417332e+02 -3.463416807984e+03 1.026342670823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -88.110435 -14.001405 -13.986307 -9.936384 -9.931846 -9.924471 -9.924047 -9.923445 -9.922773 -9.919421 -9.906758 -9.900699 -7.712143 -5.733969 -5.729224 -5.723881 -0.879448 -0.830554 -0.795552 -0.703069 -0.667427 -0.662226 -0.607044 -0.572413 -0.553787 -0.527678 -0.502954 -0.481383 -0.456077 -0.443873 -0.439041 -0.418273 -0.401562 -0.386818 -0.380652 -0.353759 -0.339968 -0.338237 -0.332699 -0.330900 -0.320732 -0.311648 -0.300077 -0.287875 -0.274243 -0.221389 -0.201059 -0.187474 -0.173174 -0.044197 0.004233 0.026241 0.050858 0.059842 0.063755 0.076775 0.089733 0.097224 0.105379 0.126608 0.130095 0.136468 0.140094 0.147500 0.155091 0.166850 0.168546 0.171691 0.187643 0.197441 0.209279 0.215234 0.223835 0.229409 0.236634 0.252890 0.256126 0.266671 0.283522 0.294106 0.295365 0.298910 0.315210 0.318534 0.323082 0.337404 0.342527 0.352300 0.364484 0.368876 0.373696 0.384992 0.389919 0.403256 0.415138 0.426490 0.428807 0.454027 0.466048 0.475399 0.486240 0.508420 0.521386 0.550397 0.585004 0.599313 0.611835 0.630927 0.651917 0.661360 0.735240 0.755444 0.785288 0.814084 0.843187 0.866720 0.882598 0.884001 0.893849 0.914685 0.926222 0.954105 0.971846 0.984343 1.017993 1.038082 1.063225 1.090967 1.109265 1.132628 1.149100 1.158240 1.171818 1.221114 1.227345 1.248436 1.325642 1.379463 1.462848 1.559756 5.098271 5.118681 5.228221 7.425353 22.363042 22.457409 22.479682 22.542686 22.590299 22.593853 22.623163 22.652070 22.728913 31.502073 31.502934 191.683656 121.095958 22.048856 22.049037 15.958545 15.955510 15.957771 15.957191 15.955903 15.958023 15.958450 15.956571 15.955357 18.391819 17.453917 17.460020 17.469856 1.724447 1.735279 1.725307 1.501837 1.786063 1.908270 1.666497 1.534051 1.396332 1.393486 1.504259 1.528007 1.131199 1.120404 1.095084 1.182811 1.294960 1.310450 1.152176 1.323924 1.433101 1.252019 1.134165 1.561720 1.202612 1.179764 1.875421 1.450873 1.529747 1.605545 1.236187 1.650832 1.663106 1.616055 1.913956 1.426893 2.064398 1.393546 1.660533 1.306036 1.167963 1.337725 1.207753 1.364497 1.291783 1.210330 1.170857 1.332328 1.207484 1.096708 1.324098 1.267262 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22734 0.97788 1.00745 1.08963 0.85851 1.79094 1.79953 1.80523 0.21143 0.21011 0.20981 0.61059 0.72110 0.78616 0.32407 0.58900 0.81614 1.15985 0.83031 0.87605 0.82916 0.87798 1.09878 0.91641 0.03999 0.33001 0.13975 1.15936 0.83102 0.83377 0.75892 0.89300 1.21487 0.93564 0.09263 0.46682 0.11253 1.17430 0.81435 0.74885 0.59533 0.88031 0.88291 0.87905 0.16241 0.16275 0.11199 1.17430 0.81434 0.74944 0.59476 0.90358 0.89327 0.84482 0.18692 0.17521 0.08266 1.17437 0.81416 0.73704 0.63727 0.79056 0.91331 0.91731 0.05274 0.19920 0.16944 1.17433 0.81425 0.73345 0.61749 0.79293 0.92110 0.91689 0.02693 0.20088 0.16868 1.17430 0.81425 0.72943 0.65148 0.82893 0.91835 0.89838 -0.00491 0.19530 0.15637 1.17448 0.81400 0.74837 0.60246 0.84455 0.87405 0.83451 -0.07580 0.03673 0.27355 1.17438 0.81414 0.75124 0.51794 0.91569 0.89393 0.80906 0.10992 0.09824 0.21100 1.17442 0.81423 0.75846 0.44796 0.89568 0.90762 0.80496 -0.00409 0.10184 0.22944 1.17444 0.81420 0.75543 0.63300 0.93369 0.83412 0.82591 0.18893 0.07876 0.28007 0.51493 0.24526 0.51249 0.27417 0.51209 0.27094 0.51507 0.24535 0.51478 0.26866 0.51071 0.29894 0.51536 0.27121 0.51162 0.28052 0.50448 0.24093 0.51103 0.28830 0.51080 0.25600 0.50919 0.21003 0.51159 0.24703 0.50757 0.23087 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 S N N C C C C C C C C C H H H H H H H H H H H H H H 0.224039 -0.098290 -0.298558 -0.412250 -0.419309 -0.405413 -0.366930 -0.361868 -0.126907 -0.295531 -0.130521 -0.518544 0.239804 0.213346 0.216970 0.239578 0.216568 0.190351 0.213431 0.207857 0.254593 0.200677 0.233199 0.280772 0.241381 0.261555 0.00000 -2.84676266e-01 4.82627104e-01 -1.12109628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7236 1.2267 -0.2850 1.4524 -76.3266 -80.2517 -79.5956 -3.2026 -2.6817 -2.2948 2.3980 -1.5271 -0.8710 -3.2026 -2.6817 -2.2948 -36.8989 31.6185 -19.0554 -13.7393 41.0245 -12.1203 -38.3734 7.2311 -10.0142 -1.0871 -5193.4189 -414.9197 -254.8491 105.3839 -145.6365 140.0060 51.3623 -114.7721 64.4108 -1050.3656 -1018.9181 -115.6536 -26.8587 -49.4860 39.8682 0 -858.1152735 4.655E-9 1.872E-5 1.7828693,-1.1353281,-0.6475412,-2.3810782,-1.9937847,-1.7060935 C01 [X(C9H14N2S1)] -0.2846763 0.4826271 -0.1121096 @ 0.000006951 -0.000003617 -0.000006124 0.000022373 0.000052509 -0.000008196 0.000017306 -0.000010966 -0.000014459 -0.000039978 -0.000016012 -0.000035271 -0.000007542 -0.000031068 0.000035010 0.000000058 -0.000020624 0.000030091 -0.000017719 -0.000013990 0.000001994 0.000050371 0.000003965 -0.000024369 -0.000043525 0.000013593 -0.000011708 0.000030754 0.000004066 0.000043372 -0.000001916 -0.000044435 -0.000021287 -0.000010728 0.000048448 0.000000125 0.000001668 0.000009161 0.000004329 0.000015186 -0.000000658 0.000016471 0.000001736 0.000011698 -0.000024157 0.000009981 0.000004111 -0.000003435 -0.000004335 0.000000910 -0.000005904 0.000000965 0.000002255 -0.000006434 0.000001246 0.000004401 0.000000064 0.000000156 0.000007140 0.000000865 -0.000017548 0.000005023 0.000010362 -0.000001878 0.000008138 0.000005712 0.000004602 0.000003435 0.000007691 -0.000008159 -0.000012580 0.000001260 0.000000296 -0.000010050 -0.000003268 -0.000010323 -0.000014851 0.000007267 168.17469999999997 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000284768 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.17469999999997 0 1 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1856.inp" -scrdir="/scratch/" chk=000284768-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 000284768 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 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000046 0.049540 0.018008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.267711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.2134632503 156 356 156 49 49 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 26 26 26 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 0 168.17469999999997 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.791220 0.000000 4.103091 3.780561 0.000000 9.070404 1.508045 4.981091 0.000000 8.516943 1.511476 4.591213 1.521831 0.000000 6.571003 1.489555 2.476403 2.536628 2.534119 0.000000 5.333277 2.474551 1.478933 3.824659 3.301634 1.538631 0.000000 2.884685 4.959576 1.478508 6.257616 5.640102 3.828263 2.486521 0.000000 1.811572 6.216940 2.456956 7.404805 6.894271 4.922085 3.803950 1.510574 0.000000 2.641208 6.630060 2.986069 7.618807 7.239575 5.216559 4.424405 2.616630 1.386738 0.000000 2.638380 8.060002 4.387208 9.034199 8.681653 6.632245 5.841205 3.844162 2.374710 1.445628 0.000000 1.796950 8.709665 4.931994 9.827896 9.391558 7.344142 6.342224 4.038892 2.561858 2.368076 1.384559 0.000000 9.953139 2.211364 5.887737 1.094283 2.278338 3.429963 4.670890 7.145263 8.337564 8.606697 10.017385 10.773128 0.000000 9.133789 2.247284 5.049166 1.099422 2.245500 2.697574 4.144115 6.419294 7.396426 7.408439 8.779417 9.696684 1.850417 0.000000 8.197276 2.247658 4.387924 2.246645 1.099640 2.688018 3.310089 5.382104 6.521559 6.743113 8.163015 8.945496 3.169750 2.520575 0.000000 9.069458 2.214858 5.312029 2.278939 1.094275 3.426024 3.921792 6.194278 7.543718 8.021311 9.463485 10.078417 2.624960 3.168326 1.851695 0.000000 6.661288 2.104956 2.737166 2.963883 3.407923 1.108342 2.180877 4.146350 5.085321 5.319278 6.656489 7.363719 3.665355 2.997134 3.691890 4.278815 0.000000 6.714482 2.187467 2.695912 2.699136 2.685662 1.116440 2.173784 4.068846 4.951569 4.977032 6.376608 7.256960 3.738855 2.463838 2.434374 3.721611 1.796609 0.000000 5.560285 2.738647 2.105953 3.978178 3.046132 2.171943 1.107995 2.699341 4.057306 4.698329 6.113687 6.599888 4.868407 4.356794 2.846578 3.521743 3.092241 2.507667 0.000000 5.516741 2.654440 2.180386 4.149013 3.673848 2.169688 1.116160 2.829259 4.242187 5.086595 6.433819 6.743712 4.796470 4.674879 3.955809 4.072501 2.531957 3.091307 1.786902 0.000000 4.186746 4.062789 1.029953 5.207206 5.101649 2.690506 2.095683 2.082215 2.671590 3.048785 4.330798 4.887173 6.040048 5.199570 5.016598 5.881588 2.514527 2.984462 2.985311 2.547784 0.000000 2.902693 5.221468 2.181218 6.637693 6.033242 4.260719 2.831857 1.119350 2.161249 3.457806 4.498733 4.395662 7.415865 6.939344 5.948871 6.462916 4.472415 4.744315 3.138018 2.719746 2.533743 0.000000 3.374766 5.028290 2.096158 6.286162 5.426040 4.069834 2.669171 1.109976 2.156860 3.134530 4.331567 4.523832 7.205080 6.500511 5.050669 5.875866 4.642487 4.213764 2.403392 3.095527 2.970496 1.778829 0.000000 3.692737 6.079758 2.777785 6.910956 6.612873 4.642411 4.121349 2.920294 2.167627 1.091853 2.252101 3.399723 7.927487 6.589063 6.055539 7.475287 4.773387 4.217889 4.393539 4.956405 2.863789 3.914521 3.350028 0.000000 3.694356 8.701429 5.174879 9.550834 9.278093 7.244652 6.620609 4.815365 3.401282 2.242877 1.092980 2.180583 10.549437 9.181879 8.700695 10.120051 7.232418 6.860932 6.896182 7.296215 5.064587 5.536546 5.267534 2.668661 0.000000 2.513231 9.783718 6.004016 10.910350 10.476034 8.419937 7.406676 5.067116 3.620936 3.425733 2.240279 1.088412 11.849073 10.773438 10.027712 11.151494 8.408488 8.339119 7.660505 7.762736 5.922585 5.322991 5.522350 4.418050 2.671502 0.000000 C9H14N2S 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 0 168.17469999999997 AuxInfo=1/0/N:11,10,7,6,4,5,12,8,9,3,2,1/E:(5,6)/CRV:1.3,2.3,7.3,9.3/rA:26SNNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s4;s2;s3s6;s3;s1s8;s9;s10;s1s11;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0166660 0.2356708 0.2250757 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= 5460 NPrTT= 26858 LenC2= 4835 LenP2D= 15918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -857.847557535886 -857.871392061780 -0.023834525894 -858.086762819764 -0.215370757983 -858.090522558964 -0.003759739200 -858.114430587224 -0.023908028260 -858.115142554631 -0.000711967407 -858.115158209290 -0.000015654659 -858.115172723912 -0.000014514622 -858.115174519388 -0.000001795476 -858.115304850672 -0.000130331284 -858.115304958909 -0.000000108237 -858.115304920971 0.000000037937 -858.115304978015 -0.000000057043 -858.115304982107 -0.000000004093 -858.115304982326 -0.000000000219 -858.115304982347 -0.000000000021 -858.115304982339 0.000000000008 -858.115304982 17 8.547452303504e+02 -3.463416416827e+03 1.026342418244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 2.20D+02 9.22D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 7.62D+01 3.22D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 5.37D-01 7.84D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 2.20D-04 1.50D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.59D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 5.16D-13 1.16D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 1.95D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.663 1.449 118.684 -4.246 -0.866 79.988 257.126 -2.490 242.538 -11.711 3.256 133.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.200S 2018-03-29T12:00:02.000+02:00 -88.11044 -14.00141 -13.98632 -9.93638 -9.93186 -9.92447 -9.92405 -9.92344 -9.92278 -9.91943 -9.90676 -9.90070 -7.71215 -5.73398 -5.72923 -5.72389 -0.87945 -0.83056 -0.79556 -0.70307 -0.66743 -0.66223 -0.60705 -0.57242 -0.55379 -0.52768 -0.50296 -0.48138 -0.45608 -0.44387 -0.43904 -0.41828 -0.40156 -0.38682 -0.38065 -0.35376 -0.33997 -0.33824 -0.33270 -0.33090 -0.32073 -0.31165 -0.30008 -0.28788 -0.27425 -0.22139 -0.20106 -0.18748 -0.17319 -0.04420 0.00423 0.02623 0.05085 0.05984 0.06375 0.07677 0.08973 0.09723 0.10538 0.12661 0.13010 0.13647 0.14009 0.14750 0.15508 0.16684 0.16854 0.17168 0.18764 0.19744 0.20928 0.21523 0.22382 0.22940 0.23664 0.25284 0.25611 0.26667 0.28350 0.29411 0.29538 0.29890 0.31520 0.31853 0.32307 0.33739 0.34252 0.35227 0.36449 0.36889 0.37370 0.38499 0.38994 0.40323 0.41512 0.42646 0.42881 0.45402 0.46602 0.47538 0.48622 0.50843 0.52139 0.55037 0.58498 0.59929 0.61183 0.63090 0.65190 0.66135 0.73520 0.75541 0.78527 0.81408 0.84316 0.86671 0.88260 0.88400 0.89384 0.91466 0.92622 0.95410 0.97185 0.98435 1.01799 1.03809 1.06321 1.09096 1.10926 1.13265 1.14911 1.15823 1.17181 1.22111 1.22735 1.24844 1.32564 1.37947 1.46286 1.55976 5.09827 5.11868 5.22821 7.42534 22.36304 22.45741 22.47968 22.54268 22.59030 22.59385 22.62316 22.65207 22.72891 31.50207 31.50292 191.68365 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 S N N C C C C C C C C C H H H H H H H H H H H H H H 0.224005 -0.098232 -0.298425 -0.412310 -0.419311 -0.405483 -0.367064 -0.362005 -0.126839 -0.295728 -0.130540 -0.518433 0.239830 0.213367 0.216997 0.239566 0.216575 0.190387 0.213466 0.207893 0.254595 0.200683 0.233201 0.280868 0.241389 0.261546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N C C C C C C C C C 0.224005 -0.098232 -0.043830 0.040887 0.037252 0.001479 0.054296 0.071879 -0.126839 -0.014860 0.110849 -0.256887 0.00000 -3.11909641e-01 4.63412153e-01 1.20611503e-01 1.69662533e+02 1.44858946e+00 1.18684482e+02 -4.24563206e+00 -8.65609401e-01 7.99879705e+01 -0.0008 0.0016 0.0017 3.5764 6.0910 17.6298 29.3385 40.9394 64.6578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1477 40.6609 64.4436 74.1165 131.0162 133.5868 156.1996 220.0542 240.0152 283.7038 360.7361 424.1712 450.5304 464.2171 561.2244 570.4121 684.9737 690.3745 700.9373 718.7451 726.0950 793.6240 817.7151 822.6036 828.0308 842.6804 912.3295 960.2729 971.5230 992.1131 1019.2954 1032.5921 1061.1223 1074.8548 1077.2914 1083.0611 1108.4442 1122.3207 1138.4185 1146.3489 1150.0452 1193.0181 1218.9670 1244.8508 1257.8185 1279.2797 1299.9060 1330.7044 1356.7098 1393.3657 1449.9856 1454.2194 1465.5981 1474.7576 1479.8659 1483.5034 1494.6150 1560.9681 2856.5678 2893.2447 2906.2304 2973.0305 2997.7628 3021.5033 3051.4891 3061.4696 3163.3931 3170.8018 3180.6916 3193.8729 3238.0102 3432.6304 4.8177 3.6745 3.3488 3.3826 2.9558 2.0803 3.3941 6.2587 3.2220 3.3161 2.4897 3.5834 3.6361 4.6116 3.2455 6.7671 5.5927 1.2323 1.3585 3.6005 3.3163 1.5791 4.4092 2.1449 1.3213 1.2383 1.3509 1.9439 1.2555 1.8782 1.7683 1.8269 1.3285 1.4957 1.3534 1.8608 1.8356 2.0314 1.6477 1.6076 2.9743 1.2944 1.4318 1.2731 2.8576 1.2265 1.3129 2.0484 1.4408 1.4866 1.2156 1.0843 1.1112 1.5500 1.5351 1.5392 1.0892 5.7431 1.0717 1.0687 1.0663 1.0850 1.0886 1.0958 1.0506 1.0623 1.1141 1.0900 1.1151 1.0972 1.1002 1.0743 0.0024 0.0036 0.0082 0.0109 0.0299 0.0219 0.0488 0.1786 0.1094 0.1573 0.1909 0.3799 0.4348 0.5855 0.6023 1.2973 1.5460 0.3460 0.3932 1.0959 1.0301 0.5860 1.7371 0.8552 0.5338 0.5181 0.6625 1.0561 0.6982 1.0892 1.0825 1.1477 0.8813 1.0181 0.9254 1.2861 1.3288 1.5076 1.2582 1.2447 2.3178 1.0855 1.2534 1.1623 2.6637 1.1826 1.3071 2.1371 1.5625 1.7005 1.5059 1.3511 1.4062 1.9862 1.9808 1.9959 1.4336 8.2448 5.1527 5.2708 5.3065 5.6504 5.7636 5.8942 5.7640 5.8662 6.5690 6.4565 6.6469 6.5943 6.7966 7.4579 0.0308 0.4538 0.6329 3.8244 1.8655 4.8139 3.1094 0.0781 3.5385 0.3266 2.2142 4.1681 3.4246 9.1723 2.8391 2.5074 2.3547 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