Gaussian 09 GINC-KIMIK2024 CBGUSER 000233163 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.18559999999997 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26619.inp" -scrdir="/scratch/" chk=000233163.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 000233163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 7 7 7 9 9 9 2 6 8 8 6 7 8 6 9 10 11 12 13 14 15 2.0796 1.8022 1.7999 1.1987 1.4191 1.4902 1.4023 1.2806 1.4625 1.1051 1.1047 1.1047 1.1085 1.1049 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 6 7 6 1 1 4 4 4 4 10 10 11 2 2 3 5 5 5 13 13 14 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 8 7 8 8 9 4 5 5 10 11 12 11 12 12 3 4 4 13 14 15 14 15 15 96.6455 95.9044 118.5016 122.4754 119.023 122.9628 111.9334 125.1807 122.886 110.1564 110.1742 110.1745 109.0449 109.0438 108.2054 121.1326 113.0413 125.8261 106.8002 113.092 113.1015 107.5391 107.5394 108.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 1 1 7 7 8 8 6 6 6 8 8 8 6 6 7 7 9 9 6 6 6 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 6 6 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 9 9 9 8 4 5 3 4 1 5 1 5 10 11 12 10 11 12 2 3 2 3 1 4 13 14 15 -0.0228 0.0241 -179.9875 -179.9768 0.019 179.9864 -0.0023 -0.0156 179.9957 -179.9974 59.6591 -59.6551 0.0045 -120.339 120.3468 -0.0049 179.9906 179.9931 -0.0114 0.0093 179.9965 -179.9722 61.9323 -61.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2606 LenP2D= 8754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.11D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00624 0.00865 0.01070 0.01263 0.01426 0.01649 0.03272 0.07470 0.07555 0.09771 0.10071 0.10993 0.15998 0.16000 0.16000 0.16060 0.16176 0.16296 0.24790 0.25000 0.25000 0.25018 0.25264 0.25731 0.25997 0.26650 0.32744 0.33127 0.33135 0.33149 0.33168 0.33179 0.34201 0.37027 0.41630 0.44519 0.73381 1.04377 RFO step: Lambda=-1.84094151D-05. 1 2 3 0.00220832 0.00000415 0.00000000 0.00000374 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.31991 3.56178 3.53745 2.36434 2.67417 2.80236 2.64435 2.43634 2.78255 2.07896 2.08185 2.08184 2.07947 2.09792 2.09793 1.61849 1.63264 2.04533 2.17424 2.06362 2.12144 1.99809 2.16185 2.12324 1.87909 1.91074 1.91072 1.93440 1.93441 1.89438 2.08576 2.00131 2.19611 1.90041 1.95093 1.95096 1.89120 1.89122 1.87734 -0.00002 -0.00006 3.14149 3.14118 0.00010 -3.14145 0.00018 0.00016 -3.14139 -3.14154 1.03738 -1.03728 0.00003 -2.10423 2.10429 -0.00018 -3.14123 3.14143 0.00039 -0.00004 3.14152 -3.14123 1.05316 -1.05238 0.00092 -0.00077 -0.00181 -0.00156 -0.00034 0.00069 -0.00077 -0.00065 -0.00036 0.00004 0.00000 0.00000 0.00022 -0.00019 -0.00020 -0.00029 -0.00024 -0.00007 -0.00010 0.00016 0.00034 0.00008 0.00006 -0.00013 0.00008 0.00006 0.00007 -0.00011 -0.00011 0.00001 -0.00056 0.00056 0.00000 -0.00015 -0.00005 -0.00005 0.00002 0.00002 0.00022 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00011 0.00847 0.00130 -0.00110 0.00024 -0.00042 0.00067 -0.00200 0.00018 0.00076 -0.00006 0.00011 0.00011 0.00023 -0.00024 -0.00024 -0.00162 -0.00115 -0.00043 0.00065 -0.00022 0.00061 0.00062 -0.00202 0.00139 0.00022 -0.00082 -0.00083 0.00042 0.00042 0.00054 -0.00289 0.00150 0.00140 -0.00104 0.00044 0.00043 -0.00025 -0.00025 0.00065 -0.00011 0.00008 0.00004 -0.00004 0.00013 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00017 0.00016 -0.00001 -0.00017 0.00016 -0.00011 0.00008 -0.00010 0.00009 0.00001 -0.00004 0.00000 0.00073 -0.00072 0.00123 -0.00328 -0.00655 -0.00133 -0.00077 0.00183 -0.00072 -0.00109 -0.00157 0.00013 -0.00010 -0.00010 0.00055 -0.00047 -0.00047 -0.00042 -0.00045 -0.00010 -0.00087 0.00096 0.00104 0.00016 0.00161 -0.00177 -0.00023 0.00105 0.00110 -0.00110 -0.00109 0.00032 -0.00072 0.00157 -0.00084 -0.00026 -0.00079 -0.00080 0.00017 0.00016 0.00159 0.00088 -0.00058 -0.00042 0.00153 -0.00116 -0.00029 -0.00044 -0.00017 -0.00032 0.00001 0.00087 -0.00080 -0.00009 0.00077 -0.00091 0.00106 -0.00183 0.00117 -0.00172 0.00004 0.00021 -0.00004 0.00042 -0.00051 0.00970 -0.00198 -0.00765 -0.00109 -0.00119 0.00250 -0.00271 -0.00090 -0.00081 0.00007 0.00001 0.00001 0.00078 -0.00071 -0.00071 -0.00204 -0.00160 -0.00053 -0.00022 0.00075 0.00165 0.00079 -0.00041 -0.00038 -0.00002 0.00023 0.00027 -0.00068 -0.00066 0.00086 -0.00362 0.00307 0.00055 -0.00130 -0.00035 -0.00036 -0.00009 -0.00009 0.00223 0.00077 -0.00049 -0.00039 0.00148 -0.00103 -0.00030 -0.00040 -0.00017 -0.00028 0.00001 0.00071 -0.00064 -0.00010 0.00059 -0.00076 0.00095 -0.00175 0.00107 -0.00163 0.00006 0.00017 -0.00004 0.00114 -0.00122 4.32961 3.55980 3.52979 2.36325 2.67298 2.80486 2.64163 2.43543 2.78174 2.07903 2.08185 2.08185 2.08024 2.09721 2.09722 1.61645 1.63105 2.04479 2.17402 2.06437 2.12309 1.99888 2.16144 2.12286 1.87907 1.91097 1.91099 1.93372 1.93374 1.89524 2.08214 2.00438 2.19666 1.89911 1.95057 1.95060 1.89111 1.89113 1.87958 0.00075 -0.00056 3.14111 -3.14052 -0.00093 3.14144 -0.00022 -0.00001 3.14151 -3.14153 1.03809 -1.03792 -0.00007 -2.10364 2.10354 0.00077 3.14021 -3.14068 -0.00124 0.00002 -3.14149 -3.14126 1.05430 -1.05361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001805 0.000400 0.009610 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.923040e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 5 7 7 7 9 9 9 2 6 8 8 6 7 8 6 9 10 11 12 13 14 15 2.286 1.8848 1.8719 1.2512 1.4151 1.4829 1.3993 1.2893 1.4725 1.1001 1.1017 1.1017 1.1004 1.1102 1.1102 -DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = -0.0018|-DE/DX = -0.0016|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 1 6 6 7 6 1 1 4 4 4 4 10 10 11 2 2 3 5 5 5 13 13 14 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 6 8 7 8 8 9 4 5 5 10 11 12 11 12 12 3 4 4 13 14 15 14 15 15 92.7327 93.5436 117.1885 124.5746 118.2369 121.5497 114.4821 123.865 121.6529 107.6637 109.4774 109.4761 110.8331 110.8333 108.5399 119.5053 114.6669 125.8278 108.8857 111.7798 111.7819 108.3578 108.3588 107.5639 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 2 2 1 1 7 7 8 8 6 6 6 8 8 8 6 6 7 7 9 9 6 6 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 6 6 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 9 9 8 4 5 3 4 1 5 1 5 10 11 12 10 11 12 2 3 2 3 1 4 13 14 -0.0009 -0.0037 179.9943 -180.0237 0.0056 180.0082 0.0102 0.0094 180.0114 -179.9969 59.4375 -59.4317 0.0019 -120.5637 120.5671 -0.0104 180.021 -180.0091 0.0222 -0.002 -180.0042 -179.9791 60.3414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.18559999999997 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.079615 0.000000 4.063579 2.628215 0.000000 2.678183 2.679862 2.317604 0.000000 2.747245 4.173582 4.683823 2.372167 0.000000 1.802248 2.905232 3.594262 1.419117 1.280564 0.000000 4.092436 4.094556 2.846286 1.490231 2.835231 2.500598 0.000000 2.886933 1.799862 1.198744 1.402298 3.649935 2.473332 2.492981 0.000000 3.124363 4.997859 5.997773 3.735608 1.462470 2.411764 4.294293 4.884320 0.000000 4.810742 4.341424 2.406686 2.139372 3.919608 3.422334 1.105076 2.558338 5.381861 0.000000 4.460305 4.700135 3.606786 2.139311 2.821149 2.796134 1.104699 3.220823 4.188615 1.799515 0.000000 4.460138 4.700244 3.606771 2.139317 2.821130 2.796112 1.104700 3.220874 4.188552 1.799503 1.789766 0.000000 4.216002 6.022370 6.758388 4.444425 2.074797 3.272525 4.681033 5.713748 1.108519 5.785639 4.426868 4.426613 0.000000 3.105688 5.049352 6.305959 4.153452 2.151061 2.807333 4.858582 5.164908 1.104874 5.909759 4.628308 4.962930 1.785427 0.000000 3.104809 5.048907 6.305707 4.153323 2.151172 2.807105 4.858697 5.164648 1.104870 5.909832 4.963109 4.628564 1.785427 1.793054 0.000000 1.7973210 1.0785557 0.6799252 -10.05068 -10.02139 -9.94645 -9.93493 -7.74430 -7.74426 -5.76862 -5.76845 -5.76193 -5.76188 -5.75197 -5.75185 -1.02764 -0.93325 -0.85627 -0.80298 -0.69711 -0.66886 -0.64928 -0.58450 -0.52070 -0.45904 -0.45264 -0.44231 -0.41700 -0.40561 -0.38683 -0.38457 -0.37695 -0.36030 -0.34270 -0.34188 -0.29486 -0.26387 -0.24212 -0.22595 -0.20907 -0.09813 -0.06031 -0.02595 -0.01625 0.02757 0.07561 0.08349 0.10925 0.12132 0.15550 0.15774 0.16278 0.17454 0.18282 0.19969 0.21640 0.23190 0.23589 0.25432 0.27876 0.29824 0.31123 0.31625 0.34933 0.35221 0.37970 0.39619 0.44693 0.47750 0.49194 0.51236 0.51271 0.52491 0.55667 0.56074 0.57748 0.59146 0.59796 0.62651 0.63041 0.69508 0.71377 0.74794 0.80590 0.83516 0.84704 0.86932 0.90312 0.97099 0.97681 1.03764 1.05521 1.05768 1.10393 1.11852 1.22676 1.36661 1.39482 1.59794 4.94173 5.03325 5.06723 5.08697 5.11516 5.30602 7.26367 7.38162 22.33990 22.42070 22.52830 22.53928 31.44203 31.51568 41.49900 191.50336 191.63611 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 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 -88.13983 -88.13978 -18.78266 -14.08294 -14.01146 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74114 1.22720 0.97913 1.00647 1.09940 0.89713 1.78901 1.79444 1.81174 0.21114 0.21085 0.20877 0.58900 0.65629 0.87034 0.43153 0.44607 0.95022 0.74116 1.22716 0.97951 1.00611 1.11020 0.87634 1.78786 1.79508 1.81174 0.21141 0.21053 0.20858 0.57396 0.66603 0.87262 0.39125 0.46760 0.93973 1.13246 0.85921 0.97724 0.82713 1.11160 1.23551 1.06206 0.21596 0.34804 0.35978 1.15918 0.83112 0.82292 0.67246 0.95881 0.95795 1.16764 -0.00220 0.13717 0.42048 1.15962 0.83053 0.87150 0.71312 0.91035 1.11309 0.93072 -0.08661 0.26137 0.29647 1.17442 0.81433 0.77448 0.38165 0.87986 0.84830 0.84150 -0.02894 0.16644 0.23609 1.17427 0.81438 0.73702 0.70526 0.98894 0.71886 0.97140 0.19688 0.06708 0.22015 1.17440 0.81425 0.78758 0.34594 0.87829 0.88458 0.79748 0.06478 0.13248 0.19067 1.17423 0.81444 0.73355 0.72181 0.81809 0.92882 0.95293 0.11397 0.21894 0.21181 0.50310 0.23663 0.50673 0.23545 0.50673 0.23546 0.51050 0.24146 0.50851 0.25703 0.50852 0.25707 -2.9075 0.7493 0.0002 3.0025 -71.9623 -65.7174 -68.2214 2.2285 0.0011 0.0003 -3.3286 2.9163 0.4123 2.2285 0.0011 0.0003 -67.2437 91.1543 0.0152 2.4063 19.5078 0.0031 -4.0386 29.5025 0.0037 0.0009 -1254.6284 -824.2345 -87.6915 23.5579 -0.0309 43.1012 -0.0443 -0.0456 -0.0532 -356.4679 -221.3911 -160.8715 -0.0228 -0.0089 14.1596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.18559999999997 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.286000 0.000000 4.274845 2.715970 0.000000 2.786696 2.765624 2.360751 0.000000 2.814757 4.313355 4.721909 2.362102 0.000000 1.884810 3.031362 3.655586 1.415108 1.289254 0.000000 4.179285 4.165639 2.848315 1.482945 2.778113 2.473737 0.000000 3.042848 1.871935 1.251154 1.399329 3.659041 2.491605 2.474026 0.000000 3.125426 5.141181 6.052644 3.728492 1.472462 2.411831 4.247643 4.903380 0.000000 4.879331 4.347642 2.333748 2.097497 3.854435 3.374974 1.100139 2.485667 5.326859 0.000000 4.515726 4.763740 3.604211 2.121854 2.740715 2.751001 1.101666 3.195701 4.117053 1.812747 0.000000 4.515778 4.763835 3.604433 2.121837 2.740494 2.750940 1.101664 3.195707 4.116832 1.812749 1.788613 0.000000 4.219818 6.172662 6.826065 4.465783 2.104272 3.293193 4.671635 5.749010 1.100406 5.771735 4.397095 4.396653 0.000000 3.042012 5.149821 6.336708 4.116478 2.147952 2.774397 4.794863 5.153909 1.110172 5.833504 4.541798 4.881693 1.792453 0.000000 3.041429 5.149259 6.336486 4.116291 2.147981 2.774158 4.794950 5.153531 1.110177 5.833515 4.882001 4.541913 1.792467 1.791321 0.000000 1.7052849 1.0365284 0.6500292 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 13408 LenC2= 2599 LenP2D= 8707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.18D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1135.97803231251 -1135.05964054259 0.918391769927 -1135.77719161750 -0.717551074917 -1136.25075522857 -0.473563611064 -1136.23818883139 0.012566397176 -1136.25927932741 -0.021090496019 -1136.26166231602 -0.002382988608 -1136.26175373115 -0.000091415136 -1136.26177310507 -0.000019373914 -1136.26177412083 -0.000001015759 -1136.26191428014 -0.000140159309 -1136.26191437473 -0.000000094599 -1136.26191430919 0.000000065544 -1136.26191445212 -0.000000142930 -1136.26191445411 -0.000000001985 -1136.26191445413 -0.000000000020 -1136.26191445416 -0.000000000035 -1136.26191445416 0.000000000002 -1136.26191445416 -0.000000000005 -1136.26191445 19 1.133228678203e+03 -3.928523695442e+03 1.037682432585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25658689. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14389019e+00 2.94784841e-01 6.01349159e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.064774641 -0.026908922 -0.000021785 0.058755693 -0.028969111 0.000018948 0.074066254 0.032300386 0.000007580 -0.005787230 0.011447313 0.000008760 -0.002501911 0.008447792 0.000001395 0.008963283 0.018476642 -0.000003878 -0.001168953 0.000842566 -0.000001497 -0.060276621 -0.004647314 -0.000012092 -0.008370074 0.010490433 0.000004959 -0.000999357 -0.006325937 0.000000340 -0.000640629 -0.002618962 -0.001082447 -0.000641574 -0.002620821 0.001082533 0.000504211 -0.004471341 0.000001453 0.001433028 -0.002720443 0.001987823 0.001438520 -0.002722282 -0.001992091 0.074066254 0.021263615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.28164404462 -1136.28171931017 -0.000075265555 -1136.28169178346 0.000027526718 -1136.28174218410 -0.000050400647 -1136.28174779385 -0.000005609746 -1136.28185668676 -0.000108892913 -1136.28185657251 0.000000114257 -1136.28185651486 0.000000057651 -1136.28185687246 -0.000000357605 -1136.28185692054 -0.000000048081 -1136.28185692152 -0.000000000983 -1136.28185692159 -0.000000000067 -1136.28185692163 -0.000000000039 -1136.28185692162 0.000000000006 -1136.28185692 14 1.132556239074e+03 -3.897038497563e+03 1.022420225866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25657690. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 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 -88.143785 -88.142635 -18.785934 -14.089998 -14.019644 -10.056300 -10.027474 -9.945940 -9.939589 -7.743114 -7.741984 -5.767826 -5.766388 -5.762025 -5.761059 -5.751142 -5.750134 -1.000715 -0.929027 -0.856436 -0.760505 -0.691453 -0.665834 -0.648615 -0.590238 -0.500667 -0.458742 -0.449615 -0.437864 -0.417823 -0.405292 -0.387907 -0.378673 -0.376254 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74119 1.22713 0.98031 1.00623 1.10506 0.90593 1.78692 1.79250 1.81185 0.21327 0.21183 0.20932 0.53300 0.62093 0.86483 0.50523 0.45390 0.97295 0.74121 1.22709 0.98068 1.00586 1.11691 0.88463 1.78581 1.79303 1.81193 0.21348 0.21150 0.20909 0.51881 0.62991 0.86843 0.47024 0.46419 0.95918 1.13257 0.85911 0.98164 0.85571 1.08533 1.21494 1.06335 0.24125 0.36150 0.37970 1.15918 0.83111 0.82592 0.66457 0.95766 0.96520 1.16238 -0.00002 0.09813 0.41481 1.15967 0.83049 0.87474 0.72819 0.91043 1.10377 0.92243 -0.07336 0.25776 0.30385 1.17451 0.81432 0.77227 0.41586 0.86751 0.83037 0.82579 -0.02466 0.16078 0.23305 1.17426 0.81434 0.73952 0.70437 0.99523 0.71589 0.97413 0.19456 0.06149 0.21893 1.17454 0.81427 0.78473 0.39949 0.85708 0.85926 0.77160 0.06267 0.12817 0.19744 1.17425 0.81443 0.73386 0.72528 0.81766 0.92467 0.95109 0.11211 0.22242 0.20684 0.50482 0.23491 0.50759 0.23383 0.50758 0.23382 0.51290 0.23518 0.50640 0.25787 0.50640 0.25789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O N N C C C C H H H H H H 0.057641 0.108010 -0.175097 -0.078954 -0.017981 -0.069816 -0.592728 -0.049264 -0.682620 0.260269 0.258590 0.258597 0.251918 0.235729 0.235706 0.00000 -1.29706827e+00 3.05916706e-01 -9.22417327e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2968 0.7776 -0.0002 3.3873 -71.4860 -66.0101 -68.8616 1.6039 -0.0010 0.0002 -2.7001 2.7758 -0.0757 1.6039 -0.0010 0.0002 -72.6882 91.5843 0.0091 1.4026 18.9186 -0.0035 -4.9787 31.4636 0.0036 0.0003 -1295.2145 -863.3347 -89.0034 19.1306 -0.0265 43.4709 -0.0351 -0.0226 -0.0364 -368.9186 -230.7666 -169.5495 -0.0186 -0.0029 15.3931 0 -1136.2818569 5.621E-9 5.252E-4 -2.0074534,2.0637287,-0.0562752,1.1924796,-0.0007091,0.0001718 C01 [X(C4H6N2O1S2)] -1.2970683 0.3059167 -0.0000922 @ -0.001031793 0.000774006 -0.000001940 0.001447118 0.001758644 -0.000010315 -0.001317734 -0.000875541 -0.000027532 0.000561362 -0.000867708 -0.000009083 0.000228109 -0.000606755 -0.000000663 -0.000064881 -0.000300725 -0.000009344 -0.000284299 0.000483382 -0.000003373 -0.000038014 -0.000791617 0.000057835 0.000283555 -0.000475510 0.000002867 0.000018456 0.000099866 0.000001058 0.000096532 0.000048757 0.000038734 0.000095903 0.000051260 -0.000038533 -0.000099514 0.000216699 -0.000000076 0.000052462 0.000242149 -0.000062183 0.000052738 0.000243092 0.000062551 156.18559999999997 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233163 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.18559999999997 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26945.inp" -scrdir="/scratch/" chk=000233163-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 000233163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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| 0.001748 0.000521 0.016290 0.004784 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.811780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.7801798352 118 264 118 42 42 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.18559999999997 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.286000 0.000000 4.274846 2.715970 0.000000 2.786696 2.765624 2.360752 0.000000 2.814758 4.313354 4.721909 2.362102 0.000000 1.884811 3.031362 3.655586 1.415107 1.289254 0.000000 4.179285 4.165638 2.848314 1.482945 2.778113 2.473736 0.000000 3.042848 1.871935 1.251155 1.399329 3.659040 2.491604 2.474026 0.000000 3.125427 5.141181 6.052644 3.728492 1.472462 2.411831 4.247643 4.903380 0.000000 4.879331 4.347642 2.333748 2.097498 3.854435 3.374974 1.100140 2.485667 5.326860 0.000000 4.515726 4.763739 3.604211 2.121854 2.740715 2.751001 1.101666 3.195700 4.117053 1.812747 0.000000 4.515778 4.763835 3.604434 2.121837 2.740493 2.750939 1.101664 3.195707 4.116832 1.812749 1.788613 0.000000 4.219818 6.172662 6.826065 4.465783 2.104272 3.293193 4.671634 5.749009 1.100406 5.771735 4.397095 4.396652 0.000000 3.042012 5.149821 6.336708 4.116477 2.147952 2.774398 4.794862 5.153909 1.110172 5.833505 4.541798 4.881692 1.792453 0.000000 3.041429 5.149259 6.336486 4.116290 2.147981 2.774158 4.794949 5.153530 1.110176 5.833515 4.882001 4.541912 1.792467 1.791320 0.000000 C4H6N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.18559999999997 AuxInfo=1/0/N:9,7,6,8,5,4,3,1,2/CRV:3.3,4.3,5.2,7.1/rA:15SSO1NN2C3CC3CHHHHHH/rB:s1;;;;s1s4s5;s4;s2s3s4;s5;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 1.7052850 1.0365284 0.6500292 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= 2775 NPrTT= 13408 LenC2= 2599 LenP2D= 8707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.18D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1136.00766757014 -1135.94046032372 0.067207246425 -1136.19380530558 -0.253344981860 -1136.23248608391 -0.038680778330 -1136.27632605163 -0.043839967725 -1136.27993647237 -0.003610420742 -1136.28170742839 -0.001770956012 -1136.28183823357 -0.000130805182 -1136.28184920869 -0.000010975121 -1136.28185318576 -0.000003977068 -1136.28186988162 -0.000016695866 -1136.28186738224 0.000002499381 -1136.28187021236 -0.000002830113 -1136.28187017638 0.000000035979 -1136.28187024608 -0.000000069702 -1136.28187024684 -0.000000000760 -1136.28187024706 -0.000000000216 -1136.28187024708 -0.000000000021 -1136.28187024708 -0.000000000001 -1136.28187025 19 1.132556008869e+03 -3.897037762705e+03 1.022419703754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25657882. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25642905. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.65D-15 2.08D-09 XBig12= 4.05D+02 1.11D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.65D-15 2.08D-09 XBig12= 1.90D+02 3.12D+00. 45 vectors produced by pass 2 Test12= 6.65D-15 2.08D-09 XBig12= 1.53D+00 2.87D-01. 45 vectors produced by pass 3 Test12= 6.65D-15 2.08D-09 XBig12= 2.31D-03 7.46D-03. 36 vectors produced by pass 4 Test12= 6.65D-15 2.08D-09 XBig12= 6.62D-07 1.13D-04. 9 vectors produced by pass 5 Test12= 6.65D-15 2.08D-09 XBig12= 5.75D-11 2.23D-06. 2 vectors produced by pass 6 Test12= 6.65D-15 2.08D-09 XBig12= 1.93D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 227 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.010 -3.703 106.545 0.002 0.005 43.453 330.207 -8.626 242.840 0.006 0.014 64.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.300S 2017-12-14T18:36:27.000+01:00 -88.14379 -88.14267 -18.78594 -14.08999 -14.01965 -10.05630 -10.02748 -9.94594 -9.93959 -7.74312 -7.74201 -5.76783 -5.76642 -5.76203 -5.76109 -5.75115 -5.75016 -1.00072 -0.92903 -0.85644 -0.76051 -0.69145 -0.66583 -0.64862 -0.59024 -0.50067 -0.45874 -0.44961 -0.43787 -0.41783 -0.40529 -0.38791 -0.37868 -0.37626 -0.36302 -0.33642 -0.33313 -0.28037 -0.26059 -0.24370 -0.23270 -0.21605 -0.14095 -0.07387 -0.04079 -0.02230 -0.01002 0.06969 0.08420 0.10426 0.11835 0.15077 0.15758 0.15893 0.17230 0.17606 0.19992 0.21113 0.22961 0.23556 0.25144 0.26895 0.29715 0.31140 0.31690 0.35305 0.35406 0.37199 0.39621 0.44195 0.45591 0.49094 0.50499 0.51043 0.51378 0.55349 0.56486 0.57212 0.58695 0.61270 0.62201 0.62867 0.69326 0.71157 0.74106 0.79753 0.83016 0.83643 0.86466 0.89880 0.96657 0.97745 1.02826 1.05585 1.05882 1.10351 1.13208 1.23195 1.37271 1.38246 1.60046 5.04773 5.05888 5.07721 5.08312 5.09268 5.18883 7.27535 7.33708 22.32419 22.40706 22.52728 22.53784 31.43485 31.50267 41.49269 191.49864 191.58204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O N N C C C C H H H H H H 0.057704 0.107967 -0.175077 -0.078851 -0.018045 -0.069927 -0.592715 -0.049231 -0.682627 0.260276 0.258579 0.258586 0.251913 0.235736 0.235713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S O N N C C C C 0.057704 0.107967 -0.175077 -0.078851 -0.018045 -0.069927 0.184726 -0.049231 0.040735 0.00000 -1.32116367e+00 1.74202392e-01 -9.23649708e-05 1.37010054e+02 -3.70310574e+00 1.06545197e+02 1.78510616e-03 5.07545522e-03 4.34529256e+01 -0.0024 0.0012 0.0020 12.7438 14.9597 17.7152 38.9551 95.0986 110.3691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9481 95.0851 110.3131 133.9588 163.4722 175.2964 301.6851 304.8924 334.8587 363.4099 408.3314 439.3167 457.8751 545.8699 565.2036 611.5236 751.6687 930.1495 965.7362 1063.3652 1077.7386 1127.3179 1129.3102 1248.6417 1292.1037 1416.0721 1426.3233 1460.2092 1463.8790 1477.8463 1480.7226 1617.1157 1669.0369 2940.4230 3013.5978 3015.8678 3100.5789 3115.2291 3140.4513 1.8365 1.9846 4.8487 1.0477 3.3924 3.6139 3.7181 4.6586 12.0589 9.8657 13.3713 7.4703 11.0850 8.0041 11.4166 10.5781 5.9877 7.8522 6.5697 1.7886 1.3195 1.2999 1.4254 9.7004 3.7339 1.1738 1.1680 1.0597 1.0424 1.0698 1.0421 10.2661 9.0940 1.0378 1.0991 1.0317 1.0959 1.1026 1.1036 0.0016 0.0106 0.0348 0.0111 0.0534 0.0654 0.1994 0.2552 0.7967 0.7677 1.3136 0.8495 1.3692 1.4052 2.1488 2.3307 1.9932 4.0026 3.6100 1.1916 0.9030 0.9733 1.0711 8.9108 3.6729 1.3868 1.4000 1.3313 1.3162 1.3767 1.3462 15.8175 14.9258 5.2866 5.8811 5.5285 6.2075 6.3046 6.4126 0.3398 0.3382 3.2954 0.2044 5.6270 8.2786 0.9311 1.6142 3.7969 9.8997 23.7804 6.0888 17.1787 1.1548 0.2736 8.6988 4.7267 56.3356 12.7355 43.3408 0.9066 0.1881 14.5246 200.8455 40.3655 56.9326 50.0703 6.1121 18.5245 10.1752 15.9473 599.1144 116.0881 46.3605 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