Gaussian 09 GINC-KIMIK2029 CBGUSER 000270270 EM64L-G09RevD.01 17-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 186.17009999999993 0 1 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15500.inp" -scrdir="/scratch/" chk=000270270.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 000270270 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 12 12 12 10 24 11 9 13 20 11 13 13 25 26 7 8 14 15 9 11 10 16 17 12 18 19 21 22 23 1.8211 1.3479 1.2095 1.4192 1.4251 1.017 1.4371 1.3152 1.421 1.0238 1.0138 1.4993 1.5395 1.1079 1.1168 1.3625 1.4887 1.5206 1.1104 1.1115 1.4912 1.1108 1.1044 1.0972 1.1088 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 13 11 13 13 25 7 7 7 8 8 14 6 6 9 6 6 6 10 10 16 3 3 7 1 1 1 8 8 18 2 2 4 9 9 9 21 21 22 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 13 20 20 13 25 26 26 8 14 15 14 15 15 9 11 11 10 16 17 16 17 17 7 12 12 8 18 19 18 19 19 4 7 7 21 22 23 22 23 23 4 5 5 99.6512 118.3533 119.8478 121.218 121.3538 113.088 115.9766 111.0467 111.8022 110.314 108.9751 110.6211 109.4289 105.4889 123.0134 115.8229 121.1626 110.9906 109.4844 109.2075 111.0713 110.2537 105.6838 120.0417 115.2274 124.7308 110.431 106.1585 110.408 111.0535 112.1751 106.3759 119.3733 124.8126 115.8125 114.3583 110.4765 110.8412 106.6841 107.4956 106.603 123.1701 115.2742 121.4737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 13 13 20 20 9 9 20 20 13 13 11 11 25 25 26 26 8 8 14 14 15 15 7 7 7 14 14 14 15 15 15 6 6 11 11 6 6 9 9 6 6 6 16 16 16 17 17 17 3 3 3 7 7 7 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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 8 9 9 9 9 9 9 10 10 10 9 9 9 9 13 13 13 13 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 18 19 7 12 7 12 4 5 4 5 2 7 3 5 3 4 3 4 9 11 9 11 9 11 10 16 17 10 16 17 10 16 17 3 12 3 12 2 4 2 4 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 70.8157 -168.7164 -53.8192 1.0463 -179.0698 172.4148 -7.7013 -2.2159 174.5312 -173.4608 3.2864 176.8804 -3.5651 3.5834 -172.9674 -178.2121 -1.4046 51.8489 -131.3435 -71.4431 108.9269 52.0995 -127.5305 167.4664 -12.1636 -175.1439 61.8843 -53.3876 61.487 -61.4848 -176.7568 -54.3168 -177.2886 67.4395 179.0696 -0.8025 -1.3195 178.8083 1.6293 -177.8978 -178.0082 2.4647 -178.7165 63.7922 -55.0977 -56.6646 -174.1559 66.9541 60.1408 -57.3505 -176.2404 -17.763 -138.1252 103.9366 162.1147 41.7525 -76.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5886 NPrTT= 29231 LenC2= 5380 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00128 0.00230 0.00259 0.00291 0.00446 0.01131 0.01192 0.01381 0.01461 0.01775 0.01831 0.02236 0.03500 0.03734 0.04418 0.04585 0.04925 0.05147 0.05595 0.06190 0.07209 0.07260 0.07945 0.09015 0.11661 0.11954 0.12872 0.13955 0.15127 0.15692 0.15943 0.16067 0.16133 0.16283 0.16631 0.18558 0.21405 0.22689 0.22771 0.23540 0.24185 0.24898 0.25039 0.25245 0.25502 0.25977 0.26657 0.29035 0.30364 0.31874 0.32437 0.32517 0.32526 0.32791 0.32870 0.33222 0.33470 0.33555 0.33908 0.34103 0.34688 0.38105 0.40401 0.41824 0.43435 0.44655 0.44837 0.46138 0.55089 0.61135 0.87593 RFO step: Lambda=-5.20951455D-07. 1 2 3 0.00220823 0.00000386 0.00000000 0.00000265 0.00000182 0.00000182 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 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 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 3.59011 2.62113 2.40036 2.67239 2.63696 1.92997 2.68062 2.50493 2.61392 1.92244 1.91992 2.86135 2.94401 2.09195 2.08961 2.60760 2.83473 2.90311 2.09556 2.08725 2.85572 2.08511 2.08651 2.09279 2.07603 2.09273 1.67415 2.10350 2.06850 2.11118 2.09044 2.02403 2.16501 2.09412 1.95517 1.95153 1.87189 1.91708 1.88298 1.88189 2.17119 2.02579 2.08555 1.94456 1.91259 1.90067 1.92023 1.91087 1.87344 2.07262 1.99351 2.21701 1.98020 1.81247 1.88488 1.93541 1.95331 1.89036 2.11171 2.11199 2.05949 1.93899 1.93876 1.94185 1.87888 1.88055 1.88212 2.15429 2.04690 2.08200 1.10816 -3.07217 -1.06763 0.00111 3.13378 -3.13999 -0.00733 -0.01111 3.13197 3.12998 -0.01013 -3.11531 0.02543 -0.00332 3.13676 3.13676 -0.00341 -0.01173 3.13128 -1.61757 1.48483 0.54310 -2.63768 2.60266 -0.57813 -3.05939 1.09457 -0.94992 1.04395 -1.08528 -3.12977 -1.00303 -3.13226 1.10643 3.12235 -0.00904 0.02121 -3.11019 0.00161 -3.13912 3.10605 -0.03468 3.14146 1.10964 -1.00336 -1.01692 -3.04875 1.12145 1.03797 -0.99385 -3.10684 -1.10730 3.08488 0.98787 2.02448 -0.06651 -2.16352 -0.00001 -0.00006 0.00002 -0.00005 0.00009 -0.00001 0.00004 0.00005 0.00006 0.00003 0.00003 -0.00008 0.00002 0.00001 0.00000 -0.00004 -0.00017 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00008 -0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00014 0.00009 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00022 -0.00024 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00008 -0.00005 0.00005 -0.00015 0.00007 -0.00001 0.00006 0.00004 0.00008 0.00001 0.00003 -0.00003 -0.00008 0.00002 0.00005 0.00012 -0.00026 0.00002 -0.00002 0.00002 0.00013 -0.00003 -0.00001 -0.00011 0.00016 -0.00011 -0.00009 -0.00007 0.00017 -0.00010 0.00002 0.00012 -0.00007 0.00000 -0.00005 -0.00016 0.00021 -0.00017 0.00022 -0.00003 -0.00033 0.00023 0.00011 0.00004 0.00002 0.00010 -0.00003 -0.00007 -0.00006 0.00001 0.00054 -0.00054 -0.00006 -0.00006 -0.00004 0.00000 0.00010 0.00006 0.00001 0.00006 -0.00006 0.00029 -0.00009 0.00000 -0.00004 -0.00003 -0.00014 0.00003 -0.00015 0.00012 -0.00026 -0.00032 -0.00031 -0.00096 -0.00123 -0.00147 -0.00174 0.00105 0.00047 0.00157 0.00099 -0.00088 -0.00106 0.00001 0.00061 0.00025 -0.00031 0.00347 0.00292 0.00059 0.00107 0.00021 0.00070 0.00022 0.00071 -0.00042 -0.00042 -0.00042 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00041 0.00073 -0.00010 0.00022 0.00047 0.00065 0.00092 0.00110 0.00044 0.00056 0.00042 0.00048 0.00059 0.00045 0.00034 0.00046 0.00032 0.00141 0.00133 0.00157 0.00111 0.00103 0.00127 -0.00020 -0.00023 0.00002 -0.00006 0.00022 -0.00001 -0.00002 0.00008 -0.00006 0.00002 -0.00003 -0.00023 0.00011 -0.00008 -0.00005 -0.00003 -0.00041 -0.00003 0.00003 -0.00005 -0.00017 0.00001 -0.00005 -0.00004 -0.00002 0.00017 0.00019 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00027 0.00030 0.00002 0.00017 -0.00034 0.00011 0.00009 -0.00007 -0.00003 -0.00015 -0.00011 0.00002 0.00032 -0.00008 0.00001 0.00006 0.00004 -0.00010 -0.00010 -0.00009 0.00026 -0.00016 -0.00003 0.00015 -0.00014 0.00000 0.00014 -0.00030 -0.00003 0.00050 0.00004 -0.00019 -0.00003 -0.00018 -0.00001 0.00019 0.00202 0.00170 0.00194 -0.00066 -0.00031 -0.00144 -0.00108 0.00020 -0.00022 0.00099 0.00057 -0.00066 -0.00022 0.00025 0.00068 0.00058 0.00018 -0.00042 -0.00083 -0.00415 -0.00458 -0.00391 -0.00434 -0.00360 -0.00403 0.00219 0.00197 0.00201 0.00188 0.00165 0.00169 0.00185 0.00163 0.00167 0.00022 -0.00019 0.00067 0.00026 0.00060 0.00016 0.00019 -0.00025 0.00167 0.00197 0.00192 0.00165 0.00194 0.00189 0.00180 0.00210 0.00205 -0.00228 -0.00211 -0.00239 -0.00189 -0.00172 -0.00200 -0.00011 -0.00028 0.00007 -0.00021 0.00029 -0.00002 0.00004 0.00012 0.00003 0.00003 0.00000 -0.00025 0.00003 -0.00006 0.00000 0.00009 -0.00067 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00006 -0.00015 0.00014 0.00006 0.00009 -0.00008 0.00021 -0.00014 0.00003 0.00014 -0.00008 -0.00004 -0.00032 0.00014 0.00024 0.00000 -0.00012 0.00008 -0.00024 0.00016 0.00008 -0.00011 -0.00009 0.00011 0.00028 -0.00015 -0.00005 0.00007 0.00058 -0.00064 -0.00016 -0.00015 0.00022 -0.00016 0.00006 0.00020 -0.00014 0.00006 0.00008 -0.00001 -0.00012 0.00050 -0.00001 -0.00022 -0.00017 -0.00015 -0.00016 0.00031 0.00176 0.00138 0.00163 -0.00162 -0.00154 -0.00290 -0.00282 0.00125 0.00024 0.00256 0.00156 -0.00154 -0.00128 0.00026 0.00128 0.00083 -0.00013 0.00305 0.00209 -0.00356 -0.00350 -0.00370 -0.00364 -0.00338 -0.00332 0.00177 0.00155 0.00159 0.00182 0.00160 0.00164 0.00180 0.00157 0.00162 0.00063 0.00054 0.00058 0.00048 0.00107 0.00081 0.00111 0.00085 0.00212 0.00252 0.00233 0.00213 0.00253 0.00234 0.00215 0.00255 0.00236 -0.00087 -0.00078 -0.00082 -0.00078 -0.00069 -0.00073 3.59000 2.62085 2.40043 2.67217 2.63726 1.92995 2.68066 2.50505 2.61394 1.92247 1.91992 2.86110 2.94404 2.09189 2.08961 2.60768 2.83406 2.90310 2.09556 2.08722 2.85568 2.08509 2.08645 2.09264 2.07617 2.09279 1.67425 2.10343 2.06871 2.11104 2.09048 2.02417 2.16493 2.09408 1.95485 1.95167 1.87213 1.91708 1.88286 1.88197 2.17095 2.02595 2.08563 1.94445 1.91250 1.90079 1.92051 1.91072 1.87339 2.07269 1.99409 2.21637 1.98004 1.81232 1.88510 1.93525 1.95337 1.89056 2.11157 2.11205 2.05957 1.93898 1.93864 1.94235 1.87887 1.88033 1.88194 2.15413 2.04674 2.08231 1.10993 -3.07079 -1.06600 -0.00051 3.13223 3.14029 -0.01015 -0.00986 3.13221 3.13254 -0.00857 -3.11684 0.02415 -0.00306 3.13804 3.13759 -0.00354 -0.00868 3.13338 -1.62113 1.48132 0.53940 -2.64133 2.59928 -0.58145 -3.05762 1.09612 -0.94833 1.04577 -1.08368 -3.12813 -1.00124 -3.13069 1.10805 3.12298 -0.00851 0.02178 -3.10971 0.00268 -3.13831 3.10716 -0.03383 -3.13961 1.11216 -1.00102 -1.01480 -3.04622 1.12379 1.04012 -0.99130 -3.10448 -1.10818 3.08411 0.98706 2.02370 -0.06720 -2.16425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000044 0.008381 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.337712e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 12 12 12 10 24 11 9 13 20 11 13 13 25 26 7 8 14 15 9 11 10 16 17 12 18 19 21 22 23 1.8998 1.387 1.2702 1.4142 1.3954 1.0213 1.4185 1.3256 1.3832 1.0173 1.016 1.5142 1.5579 1.107 1.1058 1.3799 1.5001 1.5363 1.1089 1.1045 1.5112 1.1034 1.1041 1.1075 1.0986 1.1074 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 9 9 13 11 13 13 25 7 7 7 8 8 14 6 6 9 6 6 6 10 10 16 3 3 7 1 1 1 8 8 18 2 2 4 9 9 9 21 21 22 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 13 20 20 13 25 26 26 8 14 15 14 15 15 9 11 11 10 16 17 16 17 17 7 12 12 8 18 19 18 19 19 4 7 7 21 22 23 22 23 23 4 5 5 95.9218 120.5218 118.5164 120.9618 119.7737 115.9684 124.0461 119.9844 112.0229 111.8142 107.2514 109.8406 107.8868 107.8242 124.4001 116.0692 119.4932 111.4151 109.5831 108.9006 110.0209 109.4846 107.3403 118.7523 114.2199 127.0256 113.4571 103.8469 107.9954 110.891 111.9166 108.3097 120.9918 121.0078 118.0003 111.0959 111.0827 111.2599 107.6516 107.7474 107.8373 123.4316 117.2786 119.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 24 24 24 13 13 20 20 9 9 20 20 13 13 11 11 25 25 26 26 8 8 14 14 15 15 7 7 7 14 14 14 15 15 15 6 6 11 11 6 6 9 9 6 6 6 16 16 16 17 17 17 3 3 3 7 7 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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 8 9 9 9 9 9 10 10 10 9 9 9 9 13 13 13 13 11 11 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 8 18 19 7 12 7 12 4 5 4 5 2 7 3 5 3 4 3 4 9 11 9 11 9 11 10 16 17 10 16 17 10 16 17 3 12 3 12 2 4 2 4 1 18 19 1 18 19 1 18 19 21 22 23 21 22 63.4932 -176.0221 -61.1707 0.0637 179.5522 180.0917 -0.4198 -0.6366 179.4486 179.3346 -0.5802 -178.4939 1.4568 -0.1902 179.723 179.7229 -0.1956 -0.6722 179.4093 -92.6801 85.0744 31.1174 -151.1281 149.1214 -33.1242 -175.29 62.7143 -54.4265 59.8138 -62.1819 -179.3227 -57.4696 -179.4654 63.3938 178.8976 -0.5182 1.215 -178.2007 0.0924 -179.8582 177.9638 -1.9868 -180.0077 63.5775 -57.488 -58.2655 -174.6803 64.2541 59.4713 -56.9435 -178.0091 -63.4439 176.7507 56.601 115.9944 -3.811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.17009999999993 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208381 0.000000 7.057157 4.052256 0.000000 7.334091 2.287673 2.410708 0.000000 9.044241 4.670597 2.403993 2.387525 0.000000 4.149084 2.854824 3.811883 3.826799 5.691982 0.000000 5.264056 2.394771 2.409728 2.478857 4.194358 1.499331 0.000000 2.749921 3.820271 4.478599 4.714590 6.457568 1.539483 2.516455 0.000000 5.813134 3.602566 1.419215 2.822914 3.705028 2.516052 1.362523 3.197581 0.000000 1.821140 4.766978 5.949348 6.062829 7.929743 2.521761 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 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 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 0.74099 1.22744 0.97637 1.00975 1.06675 0.86995 1.80592 1.79205 1.80023 0.21035 0.21143 0.21120 0.78972 0.62868 0.71762 0.84435 0.43046 0.65666 1.13242 0.85924 0.97157 0.83189 1.26483 1.12579 1.02494 0.39126 0.23461 0.35125 1.15914 0.83116 0.82440 0.74459 0.98935 0.97396 1.15262 0.15375 0.16388 0.46460 1.15970 0.83038 0.88312 0.70917 0.98383 1.06168 0.90555 0.06099 0.15572 0.27783 1.15925 0.83113 0.83493 0.76265 0.95603 1.05008 1.10020 0.22349 0.28295 0.39836 1.17421 0.81417 0.71617 0.70775 0.85693 0.95087 0.88515 0.08704 0.21073 0.13620 1.17429 0.81394 0.74511 0.43975 0.90340 0.89812 0.82159 -0.02076 -0.07850 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-746.0728 -756.9966 -192.6677 35.5121 -59.9084 -27.5514 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 0 186.17009999999993 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.752214 0.000000 7.407030 4.069570 0.000000 7.270808 2.341207 2.396341 0.000000 9.103758 4.678319 2.372717 2.337613 0.000000 4.287584 2.832873 3.833533 3.852625 5.679164 0.000000 5.424842 2.413886 2.404424 2.502082 4.168474 1.514162 0.000000 2.879741 3.404607 4.638226 4.594617 6.410732 1.557904 2.547319 0.000000 6.230378 3.643031 1.414165 2.846163 3.679655 2.560783 1.379881 3.437786 0.000000 1.899806 4.436583 6.098544 5.991356 7.905701 2.556341 3.903218 1.536258 4.818549 0.000000 6.035150 1.270218 2.799550 1.418524 3.642553 2.557191 1.500073 3.342363 2.488457 4.650283 0.000000 6.341774 4.994851 2.457021 4.346278 4.823456 3.145638 2.588263 3.849466 1.511183 5.007760 3.934533 0.000000 7.822633 3.531522 1.395421 1.325554 1.383224 4.296155 2.786619 5.072078 2.439563 6.550436 2.374184 3.765693 0.000000 4.589079 3.848846 4.151231 4.640821 6.226854 1.107010 2.182635 2.196184 2.768874 2.802662 3.460955 2.841798 4.871048 0.000000 4.543047 2.439089 4.492622 3.994539 6.055352 1.105773 2.123325 2.169794 3.368766 2.752849 2.608446 4.117653 4.696640 1.788183 0.000000 3.058287 4.162479 4.451284 4.874683 6.368111 2.194278 2.820299 1.108921 3.279086 2.180891 3.821882 3.386896 5.092225 2.544586 3.089831 0.000000 3.059153 2.886941 4.732275 4.226249 6.159293 2.182162 2.742857 1.104523 3.765130 2.170720 3.037783 4.484217 4.885185 3.098862 2.510145 1.783196 0.000000 2.414564 4.208081 6.556390 6.094355 8.190012 2.842234 4.211577 2.187802 5.325472 1.103393 4.696513 5.710073 6.834350 3.207539 2.585898 3.101660 2.501465 0.000000 2.474766 5.155922 6.354372 6.559939 8.354308 2.809289 4.244551 2.201239 4.982148 1.104132 5.229059 4.879812 6.985260 2.602460 3.092006 2.574370 3.103705 1.789426 0.000000 8.099769 5.090572 1.021299 3.310106 2.579180 4.655463 3.319918 5.410248 2.102843 6.848644 3.820661 2.567125 2.111072 4.816251 5.391703 5.068966 5.580083 7.392932 7.015144 0.000000 6.429547 5.606013 2.781935 4.807940 5.013926 3.857575 3.284890 4.188338 2.171377 5.372728 4.528047 1.107458 4.102373 3.655631 4.908749 3.465656 4.747257 6.201754 5.291608 2.657181 0.000000 5.646898 5.092410 3.396539 4.938253 5.762762 2.717349 2.739270 3.354934 2.164472 4.262529 4.226940 1.098586 4.592471 2.120722 3.705504 2.928250 4.201178 5.002118 3.963612 3.641950 1.780784 0.000000 7.351403 5.675595 2.734504 4.812734 4.956936 3.944571 3.328172 4.850176 2.173407 5.931425 4.571211 1.107426 4.071487 3.492244 4.794347 4.458381 5.506162 6.573810 5.696390 2.568897 1.789005 1.782866 0.000000 1.387042 6.270365 7.121923 7.404803 8.969272 4.450274 5.441964 3.033155 5.957468 2.465134 6.279326 5.803008 7.729988 4.584967 5.005435 2.697035 3.421674 3.364861 2.700463 7.672038 5.698820 5.116338 6.813798 0.000000 9.531378 4.736210 3.276495 2.488921 1.017311 6.205228 4.732546 6.902178 4.477703 8.370865 3.903875 5.730489 2.044642 6.857279 6.443430 6.964807 6.517467 8.553763 8.907003 3.587090 5.951206 6.615573 5.905687 9.509140 0.000000 9.708964 5.602350 2.622048 3.279375 1.015978 6.292813 4.784804 7.021984 4.031920 8.529382 4.493551 4.921653 2.125815 6.720240 6.772926 6.851232 6.861234 8.901283 8.900744 2.413358 4.991002 5.950356 4.906264 9.449370 1.760742 0.000000 1.3454913 0.2954114 0.2636637 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= 159 159 159 159 159 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 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 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= 5886 NPrTT= 29231 LenC2= 5349 LenP2D= 17854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.25D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.054394368380 -948.164575412436 0.889818955944 -948.992108578878 -0.827533166442 -949.368027885347 -0.375919306469 -949.389270106903 -0.021242221555 -949.390173149199 -0.000903042296 -949.391474094747 -0.001300945549 -949.391672823830 -0.000198729083 -949.391727600322 -0.000054776492 -949.391729819967 -0.000002219645 -949.391773999039 -0.000044179072 -949.391774180383 -0.000000181344 -949.391774100616 0.000000079767 -949.391774379813 -0.000000279197 -949.391774405739 -0.000000025926 -949.391774407374 -0.000000001635 -949.391774407464 -0.000000000090 -949.391774407468 -0.000000000004 -949.391774407461 0.000000000008 -949.391774407 19 9.461314223029e+02 -3.967244944881e+03 1.203912273145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24920545e+00 -3.11319042e+00 -4.16010254e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027089384 0.016381499 -0.020751636 -0.038128595 0.069505189 0.019226308 -0.001574698 0.023477289 0.003622682 0.008053960 -0.001189034 -0.000214691 -0.013549484 0.007877934 -0.002401191 -0.004092508 0.002830486 0.009037515 -0.002731777 0.017483728 0.006751823 0.007485099 0.003518092 -0.000518326 0.021168724 -0.009044957 -0.012290744 0.006422847 0.004010066 0.014126628 0.042052704 -0.065886354 -0.020155891 -0.013826721 -0.009508289 0.002399785 0.002525652 -0.015066479 0.001342584 -0.002227050 -0.002669688 -0.000477604 0.003866364 -0.004951026 -0.004561212 -0.005580864 0.003214822 -0.000531953 -0.002623832 -0.001177054 0.003038428 0.000773920 -0.003958395 -0.003236506 0.000876190 -0.001138459 -0.000151400 0.002555675 -0.002282851 0.000334245 0.004993311 -0.001175507 -0.002569622 0.005744491 -0.002415690 0.002921290 -0.000211282 -0.001372210 0.002674075 0.004400293 -0.017148066 0.002116897 -0.002928943 0.002138011 0.005190102 0.003645909 -0.011453056 -0.004921589 0.069505189 0.015304717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.409927996990 -949.410465088742 -0.000537091752 -949.410464837089 0.000000251653 -949.410465831882 -0.000000994793 -949.410333438492 0.000132393390 -949.410333270602 0.000000167890 -949.410333661597 -0.000000390995 -949.410333897262 -0.000000235665 -949.410333915369 -0.000000018107 -949.410333915524 -0.000000000155 -949.410333915634 -0.000000000110 -949.410333915638 -0.000000000004 -949.410333916 12 9.456959659651e+02 -3.949831555907e+03 1.195613288325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068103 -18.710141 -14.069176 -14.037115 -13.980732 -10.031318 -9.979617 -9.975169 -9.925893 -9.921837 -9.916378 -9.898772 -9.895835 -7.669922 -5.693297 -5.688616 -5.678282 -0.947410 -0.911312 -0.856439 -0.810480 -0.749200 -0.722862 -0.685331 -0.651077 -0.610948 -0.587099 -0.569931 -0.536214 -0.521431 -0.498268 -0.471812 -0.466474 -0.425165 -0.418977 -0.394837 -0.389904 -0.384418 -0.378286 -0.366666 -0.350591 -0.335122 -0.323050 -0.318890 -0.308561 -0.296657 -0.288329 -0.273344 -0.216994 -0.214695 -0.199657 -0.189665 -0.179009 -0.053472 -0.032649 0.008856 0.013001 0.027951 0.051219 0.067942 0.079033 0.086732 0.104294 0.109630 0.114207 0.127942 0.135561 0.147324 0.157702 0.166667 0.170864 0.178780 0.191552 0.200805 0.203457 0.212914 0.230451 0.242261 0.245747 0.252653 0.255590 0.270083 0.282286 0.286683 0.296362 0.314227 0.316861 0.326311 0.348016 0.354689 0.366744 0.373644 0.380514 0.398858 0.407634 0.408837 0.433790 0.434548 0.445522 0.471353 0.484437 0.505612 0.513156 0.535629 0.542968 0.544252 0.552976 0.565753 0.579306 0.594053 0.612505 0.639678 0.661342 0.691677 0.707893 0.735379 0.752827 0.764972 0.811461 0.825548 0.831154 0.848551 0.870033 0.902616 0.908355 0.911387 0.940557 0.947249 0.986011 1.023726 1.039450 1.053479 1.060731 1.072607 1.091374 1.108552 1.130305 1.150514 1.171959 1.215520 1.239641 1.281747 1.308212 1.407397 1.431002 1.462590 1.754877 5.126107 5.159146 5.162191 7.351583 22.349824 22.420395 22.535823 22.558440 22.603323 22.641617 22.671128 22.731044 31.421249 31.474180 31.545071 41.600482 191.579831 121.096262 29.117352 22.044602 22.046255 22.045062 15.959079 15.956761 15.956661 15.955367 15.958087 15.954156 15.956824 15.957970 18.391414 17.451682 17.458917 17.473536 1.893316 2.503332 1.963817 2.095681 1.576940 1.591442 1.621123 1.710936 1.804867 1.763646 1.651064 1.496086 1.415346 1.419418 1.617995 1.591040 1.070920 1.019595 1.389432 1.109270 1.350126 1.215419 1.176549 1.387139 1.827318 1.497551 1.827835 1.343143 1.471728 1.148462 1.760543 1.761008 1.932462 1.872049 1.839043 2.352357 1.862377 1.968730 1.562320 1.369559 1.817544 1.330891 1.265065 1.995340 1.474163 1.106088 1.066929 1.092262 1.148155 1.506559 1.446399 1.333759 1.356896 1.728666 1.437713 1.288867 1.285689 1.542304 1.509354 1.236998 1.497051 1.545150 1.475997 1.573748 1.806281 1.680680 1.182474 1.499182 1.386379 1.472320 1.766755 2.225582 1.578107 2.106069 2.208209 1.679860 1.583686 2.262109 2.448307 2.452918 2.520410 2.649049 2.438650 2.387112 2.180840 2.382272 2.304394 2.943757 2.309242 2.376649 2.426183 2.419292 2.579737 2.203078 2.208274 2.265068 2.188357 2.475326 2.659030 2.695707 2.722456 2.404496 2.629074 2.775951 2.693063 2.767382 2.822821 3.086270 2.727362 2.839265 2.908178 2.951830 2.823649 2.820638 2.650510 2.649994 2.593293 2.757418 2.691323 2.814870 2.887669 2.701427 2.714129 2.811303 2.707796 3.354367 3.636728 3.717566 3.266351 5.195530 13.846058 13.892209 13.879051 29.681854 57.404586 57.404015 57.410268 57.401099 57.389368 57.397617 57.382146 57.395557 80.072678 80.073814 80.071888 105.842597 495.094868 9.456959659651D+02 PT3453S 2018-03-17T06:49:16.000+01:00 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 O N N N C C C C C C C C H H H H H H H H H H H H H 0.010094 -0.187806 -0.457441 -0.027973 -0.599068 -0.539226 0.101229 -0.309988 0.336481 -0.768821 -0.046187 -0.795889 0.084033 0.198861 0.255867 0.186712 0.254701 0.288059 0.262556 0.308320 0.222473 0.248183 0.260692 0.085885 0.334023 0.294230 0.00000 -10.03132 -9.97962 -9.97517 -9.92589 -9.92184 -9.91638 -9.89877 -9.89583 -7.66992 -5.69330 -5.68862 -5.67828 -0.94741 -0.91131 -0.85644 -0.81048 -0.74920 -0.72286 -0.68533 -0.65108 -0.61095 -0.58710 -0.56993 -0.53621 -0.52143 -0.49827 -0.47181 -0.46647 -0.42516 -0.41898 -0.39484 -0.38990 -0.38442 -0.37829 -0.36667 -0.35059 -0.33512 -0.32305 -0.31889 -0.30856 -0.29666 -0.28833 -0.27334 -0.21699 -0.21469 -0.19966 -0.18966 -0.17901 -0.05347 -0.03265 0.00886 0.01300 0.02795 0.05122 0.06794 0.07903 0.08673 0.10429 0.10963 0.11421 0.12794 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1.22738 0.97708 1.00956 1.07129 0.88306 1.80379 1.79482 1.79748 0.21085 0.21140 0.21172 0.75956 0.65671 0.68050 0.82181 0.55581 0.60754 1.13252 0.85918 0.97238 0.86355 1.22145 1.11860 1.03235 0.38690 0.27764 0.38376 1.15908 0.83121 0.82302 0.72844 0.99948 0.97559 1.16255 0.16532 0.13752 0.44615 1.15967 0.83041 0.88055 0.71253 0.96298 1.06088 0.93420 0.02461 0.17196 0.30162 1.15904 0.83139 0.81768 0.72845 0.96384 0.99773 1.19936 0.20183 0.20767 0.52243 1.17424 0.81417 0.71931 0.70186 0.84760 0.94746 0.88366 0.08062 0.20699 0.14388 1.17435 0.81394 0.74691 0.45439 0.89661 0.89017 0.80713 -0.01653 -0.08423 0.20996 1.17433 0.81421 0.72769 0.59909 0.83659 0.93295 0.87756 0.01410 0.19015 0.15152 1.17442 0.81399 0.75868 0.34739 0.79905 0.94456 0.80225 -0.06738 -0.04970 0.18989 1.17437 0.81422 0.71682 0.79492 0.84259 0.95112 0.83093 0.11722 0.32636 0.15885 1.17451 0.81399 0.78643 0.29410 0.84785 0.89070 0.75684 0.11433 0.15610 0.19672 1.17416 0.81430 0.72220 0.71954 0.94296 0.87151 0.92870 0.25087 0.16654 0.21008 1.17441 0.81445 0.78298 0.16060 0.86055 0.86986 0.80763 0.01471 0.21273 0.16097 0.51505 0.29785 0.50605 0.24678 0.51377 0.29089 0.50929 0.22429 0.50965 0.20895 0.51177 0.23607 0.49579 0.19891 0.50627 0.24848 0.50955 0.22889 0.50673 0.25507 0.49488 0.42020 0.48279 0.16113 0.49370 0.19767 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 O N N N C C C C C C C C H H H H H H H H H H H H H -0.021405 -0.248321 -0.428376 -0.039404 -0.629427 -0.519805 0.107302 -0.318203 0.286856 -0.727401 -0.031583 -0.800869 0.141119 0.187101 0.247171 0.195339 0.266416 0.281395 0.252156 0.305299 0.245246 0.261565 0.238202 0.084920 0.356082 0.308626 0.00000 2.21796157e+00 -3.54664889e+00 1.07493922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6375 -9.0147 0.2732 10.6358 -75.1679 -88.3472 -87.0427 -4.7296 -9.7856 1.4683 8.3513 -4.8279 -3.5234 -4.7296 -9.7856 1.4683 348.7708 -36.4506 37.7641 50.1716 -36.3189 12.3563 46.0871 0.1204 9.0762 -10.9437 -4418.7093 -885.4855 -385.4329 72.2509 -452.2567 -17.7770 26.4920 -199.2855 43.2826 -774.1023 -793.3210 -194.8318 66.8730 -72.2389 34.3343 0 -949.4103339 9.555E-9 5.304E-5 6.2089975,-3.5894309,-2.6195665,-3.5163786,-7.2753404,1.0916326 C01 [X(C8H13N3O1S1)] 2.2179616 -3.5466489 0.1074939 @ 0.000046121 -0.000062430 -0.000023001 0.000001486 0.000027694 0.000028205 -0.000093948 -0.000066109 0.000057024 -0.000020740 0.000029530 0.000046181 0.000018069 -0.000018367 0.000002782 0.000067368 -0.000079656 0.000079022 -0.000015658 0.000189609 -0.000013110 -0.000009460 0.000002358 -0.000025451 0.000178388 -0.000036168 -0.000089247 -0.000026405 0.000005213 0.000030799 -0.000112571 -0.000187773 -0.000022743 -0.000015955 0.000052437 -0.000036269 0.000022114 0.000089790 -0.000089817 0.000006584 -0.000028294 -0.000020331 -0.000008124 0.000000499 0.000000624 0.000008561 0.000011634 -0.000025928 -0.000005412 -0.000001014 -0.000005758 0.000009370 -0.000000332 -0.000028730 0.000017281 0.000017328 -0.000012718 0.000028115 0.000028755 0.000035995 -0.000014920 0.000013999 0.000049649 -0.000080240 -0.000016955 0.000027939 -0.000030404 -0.000015784 0.000004191 -0.000018241 0.000053304 0.000004786 0.000033760 0.000015615 0.000002646 0.000014860 -0.000024883 0.000023258 186.17009999999993 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270270 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.17009999999993 0 1 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16610.inp" -scrdir="/scratch/" chk=000270270-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 000270270 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000261 0.000079 0.113694 0.033705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.810530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.1119723449 164 376 164 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 186.17009999999993 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.752214 0.000000 7.407029 4.069570 0.000000 7.270808 2.341207 2.396341 0.000000 9.103758 4.678319 2.372716 2.337613 0.000000 4.287585 2.832873 3.833533 3.852625 5.679164 0.000000 5.424841 2.413887 2.404424 2.502083 4.168474 1.514161 0.000000 2.879741 3.404607 4.638226 4.594617 6.410732 1.557905 2.547319 0.000000 6.230378 3.643031 1.414165 2.846163 3.679655 2.560783 1.379881 3.437786 0.000000 1.899806 4.436583 6.098544 5.991356 7.905701 2.556342 3.903218 1.536258 4.818550 0.000000 6.035150 1.270219 2.799549 1.418524 3.642553 2.557190 1.500073 3.342363 2.488457 4.650284 0.000000 6.341774 4.994851 2.457021 4.346278 4.823456 3.145638 2.588263 3.849466 1.511183 5.007760 3.934532 0.000000 7.822633 3.531522 1.395421 1.325554 1.383225 4.296154 2.786619 5.072078 2.439563 6.550436 2.374184 3.765693 0.000000 4.589079 3.848846 4.151231 4.640821 6.226854 1.107010 2.182635 2.196184 2.768875 2.802661 3.460954 2.841798 4.871048 0.000000 4.543047 2.439089 4.492621 3.994539 6.055351 1.105773 2.123325 2.169795 3.368766 2.752849 2.608446 4.117652 4.696639 1.788182 0.000000 3.058288 4.162479 4.451283 4.874682 6.368110 2.194279 2.820299 1.108921 3.279086 2.180891 3.821882 3.386895 5.092224 2.544586 3.089832 0.000000 3.059154 2.886941 4.732274 4.226248 6.159293 2.182162 2.742857 1.104523 3.765130 2.170721 3.037782 4.484217 4.885185 3.098861 2.510145 1.783196 0.000000 2.414564 4.208082 6.556390 6.094355 8.190012 2.842235 4.211577 2.187803 5.325473 1.103394 4.696513 5.710074 6.834350 3.207539 2.585899 3.101661 2.501466 0.000000 2.474765 5.155922 6.354371 6.559938 8.354308 2.809290 4.244550 2.201238 4.982148 1.104131 5.229058 4.879811 6.985259 2.602459 3.092006 2.574371 3.103704 1.789426 0.000000 8.099770 5.090573 1.021299 3.310107 2.579180 4.655463 3.319918 5.410249 2.102843 6.848645 3.820661 2.567125 2.111073 4.816251 5.391703 5.068966 5.580084 7.392933 7.015144 0.000000 6.429547 5.606013 2.781935 4.807940 5.013926 3.857575 3.284889 4.188338 2.171376 5.372728 4.528046 1.107458 4.102373 3.655631 4.908748 3.465656 4.747257 6.201754 5.291608 2.657181 0.000000 5.646898 5.092410 3.396538 4.938253 5.762762 2.717349 2.739269 3.354933 2.164472 4.262529 4.226940 1.098586 4.592471 2.120722 3.705503 2.928250 4.201178 5.002118 3.963612 3.641950 1.780784 0.000000 7.351403 5.675596 2.734505 4.812735 4.956936 3.944571 3.328172 4.850176 2.173407 5.931425 4.571211 1.107426 4.071487 3.492244 4.794346 4.458381 5.506163 6.573811 5.696390 2.568897 1.789005 1.782866 0.000000 1.387041 6.270365 7.121923 7.404802 8.969272 4.450274 5.441963 3.033155 5.957468 2.465134 6.279326 5.803008 7.729988 4.584966 5.005435 2.697035 3.421675 3.364861 2.700463 7.672038 5.698819 5.116338 6.813799 0.000000 9.531378 4.736210 3.276495 2.488921 1.017312 6.205227 4.732546 6.902178 4.477703 8.370865 3.903875 5.730488 2.044642 6.857279 6.443430 6.964806 6.517467 8.553764 8.907003 3.587090 5.951205 6.615573 5.905687 9.509140 0.000000 9.708964 5.602351 2.622048 3.279375 1.015978 6.292813 4.784804 7.021984 4.031920 8.529382 4.493551 4.921653 2.125815 6.720240 6.772925 6.851231 6.861233 8.901283 8.900743 2.413357 4.991002 5.950356 4.906264 9.449369 1.760743 0.000000 C8H13N3OS 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 0 186.17009999999993 AuxInfo=1/0/N:12,8,6,10,9,7,11,13,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCC3CC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s1s8;s2s4s7;s9;s3s4s5;s6;s6;s8;s8;s10;s10;s3;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3454913 0.2954114 0.2636638 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= 5886 NPrTT= 29231 LenC2= 5349 LenP2D= 17854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.25D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.067069498532 -948.060514304967 1.006555193565 -949.009012708993 -0.948498404026 -949.383777061937 -0.374764352944 -949.400802846071 -0.017025784134 -949.405681529914 -0.004878683843 -949.409061820975 -0.003380291061 -949.410243732756 -0.001181911781 -949.410372745597 -0.000129012841 -949.410384540195 -0.000011794599 -949.410387765401 -0.000003225205 -949.410336385530 0.000051379870 -949.410336384556 0.000000000974 -949.410336487738 -0.000000103181 -949.410336599495 -0.000000111758 -949.410336637896 -0.000000038401 -949.410336639873 -0.000000001977 -949.410336639981 -0.000000000107 -949.410336640014 -0.000000000033 -949.410336639992 0.000000000022 -949.410336640 20 9.456959375078e+02 -3.949831446046e+03 1.195613199553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 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= 7.26D-15 1.23D-09 XBig12= 2.62D+02 7.74D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 8.54D+01 1.84D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 2.12D-01 5.29D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.36D-04 1.37D-03. 48 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.48D-08 9.32D-06. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 8.28D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 3.44D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.251 -12.305 130.295 10.005 -6.847 87.642 272.177 -65.755 284.084 31.170 -33.047 151.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1084.300S 2018-03-17T06:53:55.000+01:00 -88.06810 -18.71014 -14.06918 -14.03712 -13.98074 -10.03133 -9.97961 -9.97517 -9.92589 -9.92184 -9.91637 -9.89878 -9.89584 -7.66992 -5.69330 -5.68861 -5.67828 -0.94741 -0.91131 -0.85644 -0.81048 -0.74920 -0.72286 -0.68533 -0.65108 -0.61095 -0.58710 -0.56993 -0.53622 -0.52143 -0.49827 -0.47181 -0.46648 -0.42517 -0.41898 -0.39484 -0.38991 -0.38442 -0.37829 -0.36667 -0.35059 -0.33512 -0.32305 -0.31889 -0.30856 -0.29666 -0.28833 -0.27334 -0.21700 -0.21470 -0.19965 -0.18966 -0.17901 -0.05347 -0.03265 0.00885 0.01300 0.02795 0.05122 0.06794 0.07903 0.08673 0.10428 0.10962 0.11422 0.12794 0.13557 0.14732 0.15769 0.16666 0.17086 0.17877 0.19154 0.20080 0.20344 0.21291 0.23040 0.24220 0.24570 0.25263 0.25553 0.27007 0.28228 0.28668 0.29630 0.31424 0.31680 0.32630 0.34799 0.35467 0.36674 0.37359 0.38052 0.39890 0.40762 0.40883 0.43379 0.43454 0.44553 0.47135 0.48446 0.50561 0.51312 0.53562 0.54296 0.54429 0.55297 0.56575 0.57932 0.59405 0.61251 0.63971 0.66133 0.69165 0.70792 0.73536 0.75283 0.76497 0.81142 0.82557 0.83113 0.84855 0.87000 0.90261 0.90835 0.91138 0.94054 0.94724 0.98600 1.02372 1.03945 1.05348 1.06073 1.07260 1.09136 1.10854 1.13032 1.15051 1.17195 1.21546 1.23964 1.28174 1.30818 1.40737 1.43096 1.46256 1.75490 5.12610 5.15915 5.16219 7.35159 22.34982 22.42039 22.53582 22.55844 22.60332 22.64161 22.67113 22.73105 31.42124 31.47417 31.54507 41.60049 191.57983 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 O N N N C C C C C C C C H H H H H H H H H H H H H -0.021386 -0.248346 -0.428197 -0.039290 -0.629415 -0.519919 0.107637 -0.318154 0.286668 -0.727492 -0.031624 -0.800851 0.140794 0.187105 0.247190 0.195332 0.266408 0.281409 0.252179 0.305300 0.245264 0.261554 0.238205 0.084895 0.356092 0.308643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N C C C C C C C C 0.063509 -0.248346 -0.122897 -0.039290 0.035320 -0.085624 0.107637 0.143586 0.286668 -0.193904 -0.031624 -0.055828 0.140794 0.00000 -2.30995966e+00 3.45908086e+00 -4.55757737e-01 1.70251021e+02 -1.23049043e+01 1.30294755e+02 1.00046267e+01 -6.84663555e+00 8.76418604e+01 -6.3512 -2.9585 -0.0011 0.0003 0.0014 8.9094 27.5211 39.9381 62.7927 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 27.2779 39.8606 62.7669 75.5985 89.2915 106.7953 166.1469 177.7855 192.6364 216.3926 219.1265 270.7636 298.8717 333.0653 357.8930 419.1525 491.7640 511.5020 515.6803 553.7264 561.2648 575.2418 609.2303 670.3837 697.0295 730.8967 752.8631 771.5375 796.9301 859.9349 925.6358 943.7917 1008.3342 1035.9794 1045.5498 1050.0204 1059.4017 1103.7749 1154.1822 1176.6029 1216.0428 1238.1556 1265.4835 1288.6596 1302.0991 1322.2395 1335.8511 1379.7448 1403.3041 1447.3422 1449.2473 1458.7075 1468.3973 1471.2084 1479.2141 1561.8404 1591.6625 1634.9701 1662.3739 2427.8100 2973.7077 2980.0903 2989.4991 3019.0654 3043.7532 3044.9083 3066.3367 3097.9780 3128.9995 3535.7030 3554.0466 3706.5548 5.6137 5.5158 1.6081 1.0900 5.0585 2.8960 3.0322 4.9735 1.2042 4.5203 1.1994 6.1089 2.8574 2.3420 4.4454 4.6408 5.4478 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