Gaussian 09 GINC-KIMIK2075 CBGUSER 000212846 EM64L-G09RevD.01 17-Nov-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 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4696.inp" -scrdir="/scratch/" chk=000212846.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 4 19 3 8 21 10 5 6 7 8 11 12 13 14 15 16 17 18 9 10 20 22 1.4395 0.9783 1.3632 1.404 1.0077 1.3613 1.5559 1.5293 1.5286 1.4789 1.1155 1.1078 1.0932 1.0961 1.0986 1.0993 1.0977 1.0925 1.3979 1.431 1.0694 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 8 2 1 1 1 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 5 8 8 10 3 3 9 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 19 8 21 21 10 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 9 9 10 20 20 9 22 22 111.3921 111.5964 120.4344 127.969 106.1996 108.6843 109.2402 103.266 112.2734 110.6542 112.2777 113.3566 107.9223 109.4869 108.8433 111.6623 105.1751 112.116 112.2545 110.3714 107.9221 107.4268 106.469 110.3598 111.2068 112.372 105.8992 108.0953 108.6501 123.2892 105.9421 130.7678 106.0245 127.6112 126.3513 110.2373 122.4432 127.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 8 21 3 3 21 21 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 12 12 2 2 5 5 8 8 20 20 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 4 4 4 3 3 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 6 7 10 10 5 9 5 9 9 22 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 9 2 9 2 9 10 20 10 20 3 22 3 22 -62.2254 60.5819 -179.7603 -0.0136 -179.8726 -179.6762 0.0087 0.1695 179.8545 0.0132 -179.8796 66.4196 -54.2055 -168.1771 -54.5393 -175.1644 70.864 179.1475 58.5224 -55.4492 175.335 -62.984 55.6164 -64.0265 57.6545 176.2549 61.4038 -176.9152 -58.3148 -58.0178 59.2027 -178.7485 -174.161 -56.9405 65.1082 59.5282 176.7487 -61.2026 96.4026 -83.1975 -143.4948 36.9052 -27.8264 152.5735 -0.0004 178.7408 179.6519 -1.607 -0.008 179.8781 -178.7698 1.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3449 LenP2D= 12396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00373 0.00389 0.00717 0.01134 0.01529 0.01673 0.01783 0.01944 0.02666 0.04189 0.04446 0.05241 0.05370 0.05469 0.05567 0.05699 0.05711 0.05982 0.06823 0.09589 0.12654 0.14086 0.15290 0.15980 0.16000 0.16000 0.16000 0.16004 0.16019 0.16059 0.16075 0.16648 0.17091 0.22340 0.23927 0.24703 0.27395 0.29357 0.29589 0.30918 0.32090 0.32840 0.33742 0.33855 0.33895 0.34290 0.34452 0.34574 0.34920 0.36072 0.36398 0.37641 0.38448 0.42603 0.46045 0.46595 0.48657 0.51677 0.54361 RFO step: Lambda=-5.92603784D-07. 1 2 3 0.00179258 0.00000198 0.00000000 0.00000176 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.79946 1.87953 2.62960 2.62337 1.92423 2.58503 2.96904 2.91989 2.90464 2.84325 2.08755 2.09312 2.09104 2.08960 2.08532 2.08492 2.08560 2.08793 2.66602 2.70285 2.05567 2.05682 1.88834 1.98628 2.06818 2.22865 1.80215 1.90630 1.91299 1.82446 1.95042 1.91824 1.94699 1.98475 1.87087 1.90085 1.89861 1.93154 1.87308 1.94511 1.94428 1.91023 1.88956 1.88885 1.88396 1.91723 1.92449 1.93849 1.88456 1.89684 1.90117 2.15665 1.83490 2.29082 1.84694 2.20478 2.23040 1.95449 2.07723 2.25145 -1.03539 1.10682 -3.08747 0.00273 3.13229 -3.10683 -0.00421 0.04812 -3.13244 -0.00012 -3.13663 1.01060 -1.08849 -3.10977 -1.10907 3.07502 1.05375 3.00268 0.90359 -1.11769 3.07438 -1.09633 0.98573 -1.09300 1.01948 3.10153 1.06227 -3.10844 -1.02638 -1.06105 1.01391 3.12314 -3.10492 -1.02997 1.07927 1.00484 3.07980 -1.09415 1.68634 -1.40521 -2.51347 0.67817 -0.45975 2.73189 0.00377 3.09867 3.10217 -0.08612 -0.00236 3.13351 -3.09634 0.03952 -0.00020 0.00002 -0.00016 0.00006 0.00005 -0.00007 -0.00003 0.00008 0.00002 -0.00006 0.00002 0.00001 0.00003 0.00008 0.00007 0.00005 0.00006 0.00000 -0.00009 0.00007 0.00011 0.00002 -0.00013 0.00012 -0.00005 -0.00007 -0.00012 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00010 0.00007 0.00002 0.00012 -0.00005 -0.00008 -0.00002 -0.00004 -0.00001 0.00008 0.00004 -0.00005 -0.00007 -0.00001 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00008 0.00003 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00005 -0.00003 0.00012 0.00000 0.00006 -0.00006 0.00006 -0.00007 -0.00001 0.00001 0.00015 -0.00002 -0.00009 0.00008 -0.00015 0.00010 -0.00010 0.00010 -0.00004 0.00000 0.00005 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00006 0.00002 -0.00008 -0.00007 0.00008 -0.00001 -0.00058 -0.00044 -0.00054 0.00051 0.00019 -0.00049 -0.00050 -0.00013 -0.00014 -0.00033 -0.00008 -0.00127 -0.00109 -0.00100 -0.00132 -0.00113 -0.00105 -0.00131 -0.00112 -0.00104 0.00030 0.00033 0.00034 0.00032 0.00035 0.00035 0.00035 0.00038 0.00038 0.00046 0.00043 0.00045 0.00054 0.00051 0.00053 0.00041 0.00038 0.00041 -0.00037 -0.00035 -0.00058 -0.00057 -0.00063 -0.00062 0.00026 0.00017 0.00025 0.00016 0.00004 -0.00023 0.00013 -0.00014 -0.00072 -0.00009 -0.00029 0.00019 0.00017 -0.00019 -0.00019 0.00013 0.00007 -0.00017 0.00010 0.00008 0.00010 0.00028 0.00025 0.00021 0.00024 0.00003 -0.00006 0.00027 0.00037 0.00010 -0.00048 0.00020 -0.00017 -0.00003 -0.00024 0.00012 -0.00007 0.00020 -0.00053 -0.00017 0.00049 -0.00009 0.00058 -0.00057 0.00025 0.00018 -0.00035 0.00026 -0.00007 -0.00007 -0.00013 -0.00004 0.00004 0.00019 -0.00021 0.00006 -0.00013 -0.00006 0.00015 0.00019 0.00001 -0.00024 -0.00033 0.00026 0.00003 0.00035 0.00008 -0.00044 -0.00021 -0.00084 -0.00018 0.00206 0.00166 -0.00079 -0.00177 -0.00036 -0.00133 -0.00153 -0.00103 -0.00009 -0.00075 -0.00036 0.00026 -0.00040 -0.00001 0.00012 -0.00054 -0.00014 -0.00221 -0.00224 -0.00228 -0.00246 -0.00249 -0.00252 -0.00271 -0.00274 -0.00277 -0.00190 -0.00207 -0.00199 -0.00207 -0.00225 -0.00216 -0.00162 -0.00179 -0.00171 0.00254 0.00378 0.00339 0.00464 0.00322 0.00447 0.00071 -0.00008 -0.00036 -0.00115 0.00054 -0.00002 0.00134 0.00078 -0.00076 -0.00011 -0.00037 0.00022 0.00014 -0.00023 -0.00018 0.00011 0.00005 -0.00019 0.00011 0.00007 0.00007 0.00023 0.00023 0.00018 0.00021 0.00001 -0.00010 0.00029 0.00032 0.00007 -0.00036 0.00020 -0.00012 -0.00009 -0.00018 0.00006 -0.00007 0.00021 -0.00038 -0.00018 0.00041 0.00000 0.00043 -0.00048 0.00015 0.00028 -0.00039 0.00025 -0.00002 -0.00006 -0.00013 -0.00007 0.00002 0.00017 -0.00018 0.00009 -0.00016 -0.00006 0.00013 0.00020 -0.00004 -0.00021 -0.00027 0.00028 -0.00005 0.00028 0.00017 -0.00045 -0.00080 -0.00128 -0.00072 0.00257 0.00185 -0.00128 -0.00227 -0.00049 -0.00147 -0.00185 -0.00111 -0.00136 -0.00184 -0.00136 -0.00106 -0.00154 -0.00106 -0.00118 -0.00166 -0.00118 -0.00191 -0.00191 -0.00194 -0.00214 -0.00214 -0.00217 -0.00236 -0.00236 -0.00239 -0.00144 -0.00165 -0.00154 -0.00153 -0.00174 -0.00163 -0.00120 -0.00141 -0.00130 0.00217 0.00343 0.00281 0.00407 0.00259 0.00385 0.00097 0.00009 -0.00011 -0.00099 0.00058 -0.00025 0.00147 0.00064 2.79870 1.87942 2.62923 2.62359 1.92437 2.58481 2.96885 2.92000 2.90469 2.84306 2.08766 2.09320 2.09112 2.08983 2.08555 2.08511 2.08582 2.08794 2.66592 2.70314 2.05598 2.05690 1.88798 1.98648 2.06806 2.22856 1.80197 1.90636 1.91291 1.82467 1.95005 1.91806 1.94740 1.98475 1.87129 1.90037 1.89875 1.93182 1.87269 1.94536 1.94426 1.91016 1.88943 1.88878 1.88398 1.91740 1.92431 1.93857 1.88440 1.89679 1.90130 2.15685 1.83486 2.29061 1.84666 2.20506 2.23035 1.95477 2.07739 2.25100 -1.03618 1.10554 -3.08819 0.00530 3.13415 -3.10811 -0.00648 0.04764 -3.13391 -0.00197 -3.13774 1.00924 -1.09033 -3.11113 -1.11013 3.07349 1.05269 3.00150 0.90193 -1.11887 3.07247 -1.09824 0.98379 -1.09514 1.01733 3.09936 1.05991 -3.11080 -1.02877 -1.06249 1.01226 3.12160 -3.10646 -1.03171 1.07764 1.00364 3.07839 -1.09545 1.68851 -1.40178 -2.51066 0.68224 -0.45716 2.73574 0.00474 3.09875 3.10206 -0.08711 -0.00178 3.13326 -3.09487 0.04016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000049 0.005562 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064751e-06 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 4 19 3 8 21 10 5 6 7 8 11 12 13 14 15 16 17 18 9 10 20 22 1.4814 0.9946 1.3915 1.3882 1.0183 1.3679 1.5711 1.5451 1.5371 1.5046 1.1047 1.1076 1.1065 1.1058 1.1035 1.1033 1.1037 1.1049 1.4108 1.4303 1.0878 1.0884 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 3 3 8 2 1 1 1 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 5 8 8 10 3 3 9 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 19 8 21 21 10 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 9 9 10 20 20 9 22 22 108.194 113.8055 118.4978 127.6925 103.2558 109.2231 109.6062 104.5337 111.7511 109.9072 111.5544 113.7178 107.1928 108.9104 108.7821 110.669 107.3194 111.4464 111.3991 109.4479 108.2637 108.2232 107.9431 109.8492 110.265 111.067 107.9772 108.6811 108.9292 123.5669 105.1322 131.2543 105.8217 126.3243 127.7927 111.9842 119.0164 128.9986 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 19 19 8 21 3 3 21 21 2 2 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 12 12 2 2 5 5 8 8 20 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 4 4 4 3 3 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 6 7 10 10 5 9 5 9 9 22 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 9 2 9 2 9 10 20 10 20 3 22 3 -59.3232 63.416 -176.8989 0.1565 179.4673 -178.0083 -0.2411 2.7572 -179.4756 -0.007 -179.7154 57.9032 -62.3659 -178.1767 -63.545 176.1859 60.3752 172.0409 51.7719 -64.0389 176.1492 -62.8148 56.4781 -62.6244 58.4116 177.7046 60.8637 -178.1003 -58.8074 -60.7934 58.0926 178.943 -177.8989 -59.0128 61.8375 57.5733 176.4594 -62.6903 96.6201 -80.5124 -144.0112 38.8563 -26.3418 156.5257 0.216 177.5405 177.7412 -4.9344 -0.1352 179.5368 -177.4074 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143366 0.000000 4.933571 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AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.083274 0.000000 4.883197 1.391524 0.000000 1.481410 3.496379 4.623114 0.000000 2.489123 2.549642 3.757822 1.571147 0.000000 2.473497 3.471858 4.550376 1.545141 2.579770 0.000000 2.387465 4.855662 6.067758 1.537067 2.544730 2.548549 0.000000 2.983936 1.388226 2.328723 2.575649 1.504583 3.122873 3.901003 0.000000 3.274969 2.222623 2.319882 3.478011 2.655843 4.119389 4.808874 1.410799 0.000000 4.449788 2.163458 1.367940 4.571179 3.752866 4.832011 6.007296 2.266360 1.430288 0.000000 2.718687 3.360808 4.421138 2.171380 1.104684 3.506834 2.678861 2.134100 2.877196 4.159033 0.000000 3.439587 2.712120 4.065228 2.196213 1.107633 2.816812 2.807202 2.160344 3.492939 4.372511 1.782048 0.000000 3.444293 3.642739 4.850110 2.205028 2.866853 1.106533 2.827186 3.541787 4.751761 5.371985 3.834674 2.655689 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4.034559 5.370879 4.292846 5.320992 5.548719 4.715822 5.571578 2.573319 0.000000 4.612140 1.018259 2.079734 3.745115 2.878194 3.445576 4.973768 2.166242 3.218486 3.123658 3.798642 2.656677 3.309963 2.917676 4.490859 5.745149 5.529877 4.921973 4.246652 4.250811 0.000000 5.247506 3.197633 2.121400 5.550386 4.796405 5.797605 6.986931 3.332202 2.278099 1.088425 5.115215 5.450635 6.390790 4.985180 6.550442 7.633632 7.121071 7.511920 4.365958 2.782091 4.104679 0.000000 2.8974038 0.7943439 0.7417676 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3445 LenP2D= 12361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.814473810272 -457.863253538537 -0.048779728264 -458.017018480878 -0.153764942341 -458.031461556887 -0.014443076009 -458.047257926832 -0.015796369945 -458.049087169560 -0.001829242728 -458.049196575242 -0.000109405681 -458.049209822590 -0.000013247348 -458.049211198465 -0.000001375876 -458.049264710428 -0.000053511962 -458.049264872968 -0.000000162540 -458.049264857466 0.000000015502 -458.049264902242 -0.000000044776 -458.049264905068 -0.000000002826 -458.049264905186 -0.000000000117 -458.049264905192 -0.000000000006 -458.049264905199 -0.000000000007 -458.049264905 17 4.561762729358e+02 -2.156670544048e+03 6.979062797753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104652. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16859657e-01 3.86492130e-01 -4.47527838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010816864 -0.021918173 0.010461142 0.011703456 -0.030163045 0.002650996 -0.029054160 0.011426896 0.009263083 0.003436251 0.004801156 -0.006478463 0.009914110 -0.003132480 -0.015460149 0.002664021 0.004782125 0.004014288 0.005673281 -0.000521410 0.000007022 -0.005558154 0.009426990 -0.005086757 -0.007527302 0.008218875 0.003053899 0.015671761 0.003219396 -0.006435798 0.000956676 0.004486777 0.004786800 -0.001006960 0.002245356 0.001319987 0.000344991 0.007256279 -0.005174194 -0.006357723 -0.001092041 0.001282300 0.004176850 -0.001480898 0.001219069 0.000632096 0.001461868 0.003838676 -0.002519053 -0.003672509 -0.003009239 -0.000091003 0.006546694 -0.004901633 -0.011651825 0.001258050 0.004992576 0.005083932 -0.012978368 -0.000565991 0.000781308 0.008442379 -0.002678782 -0.008089417 0.001386084 0.002901168 0.030163045 0.008457271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.054964273543 -458.055012807653 -0.000048534110 -458.055011931220 0.000000876433 -458.055013179473 -0.000001248253 -458.055013221794 -0.000000042322 -458.055013235129 -0.000000013335 -458.055013235837 -0.000000000708 -458.055013235864 -0.000000000028 -458.055013235879 -0.000000000015 -458.055013236 9 4.558239179838e+02 -2.146710052516e+03 6.931430055660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31103509. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.753312 -14.070998 -14.022943 -9.968849 -9.952941 -9.921771 -9.919404 -9.903345 -9.891965 -9.887466 -0.959652 -0.923702 -0.762828 -0.730719 -0.709012 -0.639983 -0.628827 -0.556908 -0.541379 -0.518134 -0.468500 -0.443321 -0.415986 -0.406514 -0.392301 -0.388621 -0.378291 -0.367364 -0.347499 -0.339944 -0.334814 -0.315610 -0.312425 -0.274764 -0.237948 -0.235752 -0.224333 -0.212935 -0.031288 0.012535 0.045520 0.060389 0.086144 0.099444 0.111705 0.113999 0.127652 0.132751 0.134741 0.143952 0.149855 0.152334 0.162585 0.172978 0.185215 0.191217 0.200682 0.204861 0.231822 0.257924 0.258828 0.272627 0.285913 0.293799 0.307832 0.318962 0.325520 0.346235 0.349733 0.367640 0.379255 0.392306 0.393399 0.407366 0.428390 0.435884 0.451615 0.475367 0.481755 0.492598 0.524448 0.531427 0.572283 0.608327 0.618403 0.642903 0.670541 0.675597 0.727113 0.783649 0.807578 0.826721 0.848763 0.854291 0.914396 0.943360 0.955946 0.977339 1.004073 1.047848 1.060224 1.083177 1.112027 1.124174 1.134317 1.147834 1.193955 1.212994 1.261096 1.278526 1.354196 1.388350 1.462443 1.716834 22.377011 22.495939 22.541825 22.628699 22.639648 22.645714 22.699710 31.417531 31.493820 41.527408 29.118232 22.045001 22.049548 15.962666 15.956015 15.955341 15.956062 15.954762 15.955794 15.955595 1.909891 2.474661 1.869841 1.729407 1.638558 1.524809 1.363776 1.508474 1.582695 1.603469 1.431266 1.287308 1.075479 1.407236 1.291365 1.292501 1.286145 1.242427 1.317963 1.192526 1.149991 1.405906 1.280493 2.021062 1.940461 1.481125 1.860048 1.834059 1.931619 1.534928 1.364930 1.484148 1.290441 1.476157 1.119758 1.473966 1.218562 1.514437 1.339180 1.244446 1.246809 1.291267 1.625143 1.292764 1.174307 1.103672 1.266142 1.521499 1.647442 1.275688 1.146561 1.402294 1.578772 1.707054 1.643332 1.349005 1.337150 1.650602 1.946985 1.934699 2.307230 2.204086 2.143300 2.055668 2.200094 2.108707 2.041479 2.025399 1.886720 3.184123 1.807653 1.997811 1.950867 2.176615 2.487994 2.272069 2.345688 2.297881 2.232837 2.487664 2.902431 2.832327 3.018256 2.788135 2.821844 2.943497 3.059473 3.069607 2.607169 2.670181 2.722255 2.695941 2.819171 2.852245 2.695245 2.662044 2.829047 2.889646 2.880355 2.760316 2.998462 3.404974 3.607919 5.019567 57.413541 57.411238 57.408653 57.384164 57.388693 57.392393 57.386374 80.096230 80.047092 105.847922 4.558239179838D+02 PT608.400S 2017-11-17T23:32:23.000+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 O N N C C C C C C C H H H H H H H H H H H H -0.453955 -0.421035 -0.025813 0.334384 -0.566375 -0.774875 -0.731832 0.418787 -0.487283 -0.335804 0.243794 0.210026 0.206439 0.242264 0.245184 0.239776 0.234380 0.202812 0.346195 0.283119 0.326955 0.262856 0.00000 -9.92177 -9.91940 -9.90335 -9.89197 -9.88747 -0.95965 -0.92370 -0.76283 -0.73072 -0.70901 -0.63998 -0.62883 -0.55691 -0.54138 -0.51813 -0.46850 -0.44332 -0.41599 -0.40651 -0.39230 -0.38862 -0.37829 -0.36736 -0.34750 -0.33994 -0.33481 -0.31561 -0.31242 -0.27476 -0.23795 -0.23575 -0.22433 -0.21294 -0.03129 0.01253 0.04552 0.06039 0.08614 0.09944 0.11171 0.11400 0.12765 0.13275 0.13474 0.14395 0.14985 0.15233 0.16258 0.17298 0.18521 0.19122 0.20068 0.20486 0.23182 0.25792 0.25883 0.27263 0.28591 0.29380 0.30783 0.31896 0.32552 0.34623 0.34973 0.36764 0.37925 0.39231 0.39340 0.40737 0.42839 0.43588 0.45161 0.47537 0.48175 0.49260 0.52445 0.53143 0.57228 0.60833 0.61840 0.64290 0.67054 0.67560 0.72711 0.78365 0.80758 0.82672 0.84876 0.85429 0.91440 0.94336 0.95595 0.97734 1.00407 1.04785 1.06022 1.08318 1.11203 1.12417 1.13432 1.14783 1.19395 1.21299 1.26110 1.27853 1.35420 1.38835 1.46244 1.71683 22.37701 22.49594 22.54182 22.62870 22.63965 22.64571 22.69971 31.41753 31.49382 41.52741 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 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 -18.75331 -14.07100 -14.02294 -9.96885 -9.95294 -9.92177 -9.91940 -9.90335 -9.89197 -9.88747 -0.95965 -0.92370 -0.76283 -0.73072 -0.70901 -0.63998 -0.62883 -0.55691 -0.54138 -0.51813 -0.46850 -0.44332 -0.41599 -0.40651 -0.39230 -0.38862 -0.37829 -0.36736 -0.34750 -0.33994 -0.33481 -0.31561 -0.31242 -0.27476 -0.23795 -0.23575 -0.22433 -0.21294 -0.03129 0.01253 0.04552 0.06039 0.08614 0.09944 0.11171 0.11400 0.12765 0.13275 0.13474 0.14395 0.14985 0.15233 0.16258 0.17298 0.18521 0.19122 0.20068 0.20486 0.23182 0.25792 0.25883 0.27263 0.28591 0.29380 0.30783 0.31896 0.32552 0.34623 0.34973 0.36764 0.37925 0.39231 0.39340 0.40737 0.42839 0.43588 0.45161 0.47537 0.48175 0.49260 0.52445 0.53143 0.57228 0.60833 0.61840 0.64290 0.67054 0.67560 0.72711 0.78365 0.80758 0.82672 0.84876 0.85429 0.91440 0.94336 0.95595 0.97734 1.00407 1.04785 1.06022 1.08318 1.11203 1.12417 1.13432 1.14783 1.19395 1.21299 1.26110 1.27853 1.35420 1.38835 1.46244 1.71683 22.37701 22.49594 22.54182 22.62870 22.63965 22.64571 22.69971 31.41753 31.49382 41.52741 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00563 -0.12384 -0.02052 -0.02964 -0.02586 -0.00235 -0.00328 0.00145 -0.00745 0.01339 -0.00274 0.02055 -0.00691 -0.00470 0.00635 -0.00941 -0.01033 -0.02297 0.01043 -0.01332 0.00140 0.01019 -0.00638 -0.03932 -0.00160 -0.00304 0.00111 -0.00137 0.00489 0.01107 0.02453 -0.04353 0.01489 -0.01324 -0.00751 -0.00483 0.00760 -0.00866 -0.00267 0.00970 0.00317 0.01165 0.00403 -0.00662 -0.00731 -0.01088 -0.01007 -0.01039 0.00139 0.00822 -0.00367 -0.00777 -0.00327 -0.00776 0.01201 -0.00932 0.00600 0.00216 -0.00243 -0.00648 0.01345 0.00568 -0.00215 -0.00241 0.00670 -0.00882 0.01465 -0.00663 -0.00473 -0.00152 -0.00668 0.00441 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85943 0.94518 0.92887 1.11040 1.14024 1.17992 0.34121 0.41891 0.40439 1.15926 0.83101 0.83836 0.74690 0.96044 1.01359 1.09933 0.17613 0.22059 0.38960 1.16010 0.83006 0.91424 0.79879 0.89864 1.02630 0.88555 0.12291 0.15028 0.24415 1.17457 0.81401 0.74897 0.44862 0.88699 0.77627 0.80779 0.05138 -0.01902 0.01074 1.17426 0.81415 0.72343 0.66693 0.85092 0.94305 0.89021 0.06102 0.27807 0.13490 1.17425 0.81428 0.72497 0.69668 0.92879 0.87769 0.90714 0.24402 0.15578 0.22075 1.17424 0.81426 0.72710 0.69079 0.87167 0.92630 0.91763 0.14948 0.22404 0.21183 1.17439 0.81409 0.75919 0.33878 0.88919 0.83269 0.84067 -0.12483 -0.10239 0.16469 1.17431 0.81420 0.74565 0.54477 0.87545 0.93481 0.83548 0.07874 0.23503 0.24184 1.17441 0.81425 0.77226 0.47357 0.92393 0.84067 0.82967 0.17756 0.07658 0.23786 0.50845 0.25027 0.51037 0.28293 0.50960 0.28935 0.51079 0.25457 0.50847 0.24871 0.50870 0.25514 0.50946 0.25888 0.50984 0.29167 0.48457 0.16900 0.51101 0.21002 0.49250 0.18029 0.51288 0.22895 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 O N N C C C C C C C H H H H H H H H H H H H -0.460923 -0.435217 -0.031016 0.299681 -0.536927 -0.744342 -0.707329 0.413533 -0.480279 -0.320763 0.241280 0.206702 0.201048 0.234642 0.242814 0.236157 0.231652 0.198494 0.346431 0.278972 0.327214 0.258176 0.00000 5.55053103e-01 4.95908903e-01 -5.69381509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4108 1.2605 -1.4472 2.3819 -70.2708 -57.8946 -60.7442 7.9329 -3.3073 -1.9864 -7.3010 5.0753 2.2257 7.9329 -3.3073 -1.9864 3.9453 1.7055 -0.0993 -13.9175 -11.7427 -1.4603 -5.2255 -0.0420 -6.8990 11.1360 -1656.3665 -330.6855 -251.2363 72.1674 -4.8967 -9.8088 -10.7499 15.0382 -1.3341 -342.5162 -313.3237 -97.8996 -6.0004 -1.2103 -0.7645 0 -458.0550132 9.87E-9 7.583E-5 -5.4280841,3.7733409,1.6547432,5.8979167,-2.4588851,-1.4768462 C01 [X(C7H12N2O1)] 0.5550531 0.4959089 -0.5693815 @ 0.000027764 0.000060737 -0.000152538 -0.000198654 -0.000171149 0.000229311 -0.000045734 0.000039609 -0.000171613 -0.000017477 -0.000139528 0.000089051 -0.000052280 -0.000054465 0.000016098 -0.000007292 0.000023636 0.000025314 0.000017045 0.000004534 -0.000032700 0.000016416 -0.000059641 -0.000125114 0.000139985 0.000034528 0.000045252 0.000112935 0.000237115 -0.000013812 -0.000004103 -0.000002496 -0.000033015 0.000019626 0.000040683 0.000031832 0.000005864 0.000019340 -0.000016727 -0.000079734 0.000007789 0.000009101 0.000060679 -0.000008787 0.000041186 0.000032199 0.000000864 0.000030377 -0.000006222 -0.000056664 -0.000029704 -0.000034828 0.000012940 0.000009155 -0.000023314 0.000075173 0.000001224 0.000001758 -0.000109396 -0.000003465 0.000039780 0.000060690 0.000035550 -0.000004412 -0.000015514 0.000015236 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000212846 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12877.inp" -scrdir="/scratch/" chk=000212846-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 000212846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000097 0.030437 0.007990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.080341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.6881013088 124 288 124 38 38 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 22 22 22 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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.083274 0.000000 4.883197 1.391524 0.000000 1.481409 3.496379 4.623113 0.000000 2.489123 2.549642 3.757822 1.571148 0.000000 2.473498 3.471859 4.550376 1.545142 2.579770 0.000000 2.387465 4.855662 6.067758 1.537067 2.544731 2.548549 0.000000 2.983936 1.388226 2.328722 2.575649 1.504583 3.122873 3.901003 0.000000 3.274969 2.222622 2.319882 3.478011 2.655844 4.119389 4.808875 1.410799 0.000000 4.449788 2.163457 1.367939 4.571179 3.752866 4.832012 6.007297 2.266360 1.430288 0.000000 2.718687 3.360808 4.421138 2.171380 1.104685 3.506834 2.678861 2.134101 2.877197 4.159034 0.000000 3.439587 2.712119 4.065228 2.196213 1.107632 2.816812 2.807202 2.160344 3.492940 4.372511 1.782048 0.000000 3.444293 3.642740 4.850110 2.205028 2.866853 1.106533 2.827186 3.541787 4.751762 5.371985 3.834675 2.655689 0.000000 2.770560 2.861276 3.725749 2.203854 2.832064 1.105769 3.516001 2.797156 3.637245 4.079219 3.842778 3.170169 1.792778 0.000000 2.689375 4.495982 5.464939 2.177291 3.531381 1.103506 2.778911 4.105201 4.938382 5.660123 4.329666 3.829160 1.790487 1.786697 0.000000 2.625853 5.635360 6.785049 2.175191 3.508467 2.773072 1.103293 4.729610 5.537055 6.700328 3.697045 3.818140 3.146729 3.785298 2.546122 0.000000 2.609202 5.282169 6.434584 2.180769 2.775419 3.506043 1.103653 4.139243 4.862849 6.190596 2.446057 3.165036 3.849773 4.358251 3.773748 1.785199 0.000000 3.375426 5.011546 6.333559 2.191866 2.811504 2.833392 1.104885 4.251392 5.365420 6.473606 3.032768 2.621176 2.663650 3.852059 3.175645 1.794137 1.797213 0.000000 0.994603 3.586908 4.163383 2.025811 2.644998 2.668073 3.264432 2.592045 2.603669 3.638349 3.006351 3.657665 3.692602 2.546120 2.997291 3.552780 3.516044 4.155366 0.000000 3.164716 3.279541 3.366515 3.717496 3.059124 4.628085 4.872378 2.234244 1.087812 2.266269 2.931282 4.034560 5.370879 4.292847 5.320992 5.548719 4.715821 5.571578 2.573319 0.000000 4.612140 1.018259 2.079734 3.745115 2.878193 3.445576 4.973768 2.166242 3.218485 3.123658 3.798642 2.656676 3.309964 2.917676 4.490859 5.745149 5.529877 4.921973 4.246652 4.250811 0.000000 5.247507 3.197633 2.121401 5.550386 4.796405 5.797606 6.986932 3.332202 2.278099 1.088425 5.115216 5.450636 6.390791 4.985181 6.550443 7.633632 7.121071 7.511920 4.365959 2.782092 4.104680 0.000000 C7H12N2O 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 0 128.08769999999998 AuxInfo=1/0/N:6,7,9,10,5,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.2/rA:22ONN2CCCCC3C3C3HHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s2s5;s8;s3s9;s5;s5;s6;s6;s6;s7;s7;s7;s1;s9;s2;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8974037 0.7943438 0.7417675 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= 3570 NPrTT= 18012 LenC2= 3445 LenP2D= 12361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.830190242971 -457.871769893800 -0.041579650829 -458.023134490665 -0.151364596864 -458.042058627479 -0.018924136814 -458.053076782531 -0.011018155052 -458.054806727470 -0.001729944939 -458.054911862575 -0.000105135105 -458.054923183206 -0.000011320631 -458.054924687207 -0.000001504001 -458.054977856532 -0.000053169325 -458.054978086612 -0.000000230080 -458.054978065350 0.000000021262 -458.054978128657 -0.000000063307 -458.054978133946 -0.000000005288 -458.054978134130 -0.000000000184 -458.054978134160 -0.000000000030 -458.054978134170 -0.000000000010 -458.054978134 17 4.558240220011e+02 -2.146710046876e+03 6.931429454320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31103717. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31102924. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.38D+02 6.14D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 5.38D+01 2.13D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 1.91D-01 5.31D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 8.72D-05 8.76D-04. 34 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 7.71D-09 7.84D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 2.85D-13 4.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.866 2.921 86.864 -10.045 -2.154 67.375 177.050 -2.071 171.036 -25.050 -9.781 109.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.300S 2017-11-17T23:35:13.000+01:00 -18.75334 -14.07099 -14.02294 -9.96884 -9.95295 -9.92177 -9.91941 -9.90335 -9.89195 -9.88746 -0.95965 -0.92372 -0.76283 -0.73072 -0.70901 -0.63998 -0.62882 -0.55691 -0.54138 -0.51814 -0.46850 -0.44332 -0.41598 -0.40651 -0.39230 -0.38862 -0.37829 -0.36736 -0.34750 -0.33994 -0.33481 -0.31561 -0.31242 -0.27477 -0.23795 -0.23575 -0.22434 -0.21294 -0.03129 0.01253 0.04552 0.06038 0.08615 0.09944 0.11171 0.11400 0.12766 0.13274 0.13474 0.14396 0.14985 0.15232 0.16259 0.17298 0.18522 0.19123 0.20068 0.20486 0.23183 0.25792 0.25882 0.27263 0.28590 0.29381 0.30784 0.31896 0.32552 0.34626 0.34973 0.36763 0.37927 0.39230 0.39340 0.40737 0.42838 0.43587 0.45159 0.47538 0.48175 0.49260 0.52446 0.53147 0.57227 0.60832 0.61838 0.64291 0.67051 0.67559 0.72711 0.78364 0.80760 0.82672 0.84877 0.85429 0.91439 0.94335 0.95595 0.97733 1.00407 1.04785 1.06022 1.08317 1.11204 1.12418 1.13432 1.14783 1.19394 1.21299 1.26110 1.27853 1.35419 1.38831 1.46243 1.71685 22.37701 22.49594 22.54183 22.62870 22.63965 22.64571 22.69971 31.41754 31.49383 41.52739 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 O N N C C C C C C C H H H H H H H H H H H H -0.460952 -0.435200 -0.031015 0.299977 -0.537355 -0.744231 -0.707331 0.413584 -0.480211 -0.320766 0.241321 0.206783 0.200999 0.234584 0.242769 0.236149 0.231637 0.198490 0.346435 0.278958 0.327215 0.258159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.114517 -0.107985 -0.031015 0.299977 -0.089251 -0.065879 -0.041055 0.413584 -0.201252 -0.062607 0.00000 5.68291783e-01 5.53463825e-01 -4.98754226e-01 1.11865854e+02 2.92132286e+00 8.68642573e+01 -1.00452637e+01 -2.15408911e+00 6.73746759e+01 -10.7545 0.0005 0.0007 0.0007 3.8882 6.4483 53.5853 73.0057 100.3694 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 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