Gaussian 09 GINC-KIMIK2030 CBGUSER 000155133 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.0663 0 1 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30316.inp" -scrdir="/scratch/" chk=000155133.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 18 4 5 7 6 7 6 9 10 8 11 12 13 14 15 16 17 1.422 0.9723 1.439 1.4367 1.3551 1.4971 1.3005 1.5395 1.0953 1.0941 1.5193 1.0966 1.0957 1.0956 1.0947 1.1 1.0943 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 6 2 2 2 6 6 9 2 2 2 8 8 11 3 3 3 4 4 13 2 2 3 1 1 1 5 5 16 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 8 8 8 8 8 8 18 5 7 7 7 6 9 10 9 10 10 8 11 12 11 12 12 4 13 14 13 14 14 3 15 15 5 16 17 16 17 17 107.0377 122.2563 108.8133 127.3405 103.0525 101.0296 111.2072 112.6943 110.6881 111.636 109.3904 110.0019 109.7522 110.329 109.4428 109.97 107.2996 107.6403 108.892 109.9743 110.8632 111.0726 108.3765 118.4419 117.0306 124.5208 109.4536 108.4893 108.4403 110.2709 111.2496 108.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 7 7 7 6 6 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 16 17 6 9 10 6 9 10 8 11 12 8 11 12 3 15 3 15 4 13 14 2 15 3 13 14 3 13 14 3 13 14 1 16 17 1 16 17 1 16 17 -179.6869 -59.3195 58.7826 175.6761 58.1789 -65.0697 9.086 -108.4112 128.3402 107.4306 -13.0393 -131.0723 -88.5979 150.9321 32.8991 -5.5303 173.5733 -171.249 7.8545 7.1278 -113.1247 128.2603 -1.2968 179.6724 -9.8587 109.1405 -130.3012 108.0172 -132.9836 -12.4253 -129.8708 -10.8716 109.6867 -61.5323 179.1936 58.2886 59.1241 -60.1499 178.9451 176.7566 57.4825 -63.4225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2292 LenP2D= 8561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.52D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00187 0.00336 0.00472 0.00675 0.01996 0.02554 0.04226 0.04426 0.04860 0.05538 0.05692 0.05799 0.05933 0.06122 0.08399 0.08823 0.09883 0.11197 0.11475 0.11713 0.12972 0.13720 0.16207 0.16847 0.21655 0.21882 0.22345 0.23840 0.25492 0.28597 0.30833 0.31752 0.33690 0.33988 0.34176 0.34257 0.34270 0.34288 0.34368 0.34509 0.35156 0.39522 0.41443 0.46192 0.52742 0.54245 0.64550 RFO step: Lambda=-8.68009062D-08. 1 2 3 0.00134064 0.00000138 0.00000000 0.00000085 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78501 1.87014 2.82087 2.76283 2.64813 2.85856 2.48475 2.96803 2.09886 2.08033 2.89892 2.10318 2.09182 2.09075 2.08567 2.06784 2.10134 2.09675 1.91373 2.13582 1.87342 2.17563 1.83641 1.77042 1.91549 1.93846 1.96782 1.98750 1.88255 1.99091 1.93465 1.88844 1.88128 1.88834 1.87658 1.86487 1.89215 1.91348 1.94421 1.96815 1.87982 2.05288 2.08754 2.14244 1.87035 1.92946 1.94114 1.90127 1.91244 1.90847 3.11642 -1.09706 1.02655 2.90059 0.81563 -1.26442 0.20249 -1.88247 2.32066 1.32353 -0.80371 -2.85735 -2.33929 1.81666 -0.23697 -0.14280 3.02541 -2.82816 0.34005 0.13257 -1.96476 2.27065 0.00178 3.11586 -0.20361 1.85999 -2.30710 1.84368 -2.37590 -0.25981 -2.28717 -0.22356 1.89253 -1.22960 2.96571 0.87855 0.92677 -1.16111 3.03492 2.95122 0.86334 -1.22381 0.00000 0.00001 0.00011 0.00007 0.00010 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00024 0.00003 0.00010 -0.00004 0.00020 -0.00004 -0.00002 0.00013 0.00001 0.00002 0.00004 0.00007 0.00003 -0.00002 0.00001 -0.00004 0.00008 0.00002 0.00002 -0.00011 0.00001 -0.00019 0.00006 0.00004 -0.00006 -0.00017 0.00022 -0.00007 0.00003 0.00009 -0.00007 0.00015 -0.00005 -0.00012 -0.00001 0.00010 -0.00001 -0.00010 -0.00008 0.00003 0.00006 0.00002 0.00013 -0.00016 -0.00003 0.00018 0.00001 -0.00019 0.00002 -0.00001 0.00020 0.00005 0.00018 -0.00143 -0.00168 -0.00156 -0.00078 -0.00103 -0.00092 0.00024 0.00030 0.00026 -0.00047 -0.00041 -0.00045 0.00031 0.00068 0.00094 0.00131 -0.00083 -0.00079 -0.00079 0.00036 -0.00002 0.00097 0.00097 0.00101 0.00102 0.00102 0.00106 0.00118 0.00118 0.00122 0.00078 0.00069 0.00079 0.00071 0.00062 0.00072 0.00061 0.00052 0.00062 -0.00002 0.00001 0.00021 0.00014 0.00016 -0.00006 -0.00003 -0.00003 -0.00006 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00010 -0.00004 -0.00012 -0.00039 0.00005 0.00002 0.00008 -0.00012 0.00010 -0.00011 0.00003 -0.00005 0.00006 -0.00016 0.00010 0.00008 -0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00010 -0.00017 0.00010 -0.00002 0.00005 -0.00006 -0.00254 -0.00259 -0.00272 -0.00119 -0.00135 -0.00137 0.00006 -0.00010 -0.00011 0.00026 0.00011 0.00022 -0.00113 -0.00127 -0.00117 0.00019 -0.00016 0.00137 0.00102 0.00036 0.00034 0.00032 -0.00034 0.00002 -0.00026 -0.00021 -0.00020 -0.00011 -0.00006 -0.00004 -0.00008 -0.00004 -0.00002 -0.00085 -0.00070 -0.00065 -0.00073 -0.00058 -0.00053 -0.00068 -0.00053 -0.00047 -0.00026 0.00004 0.00032 0.00010 0.00036 -0.00010 -0.00005 0.00010 -0.00005 0.00001 0.00009 0.00007 0.00003 -0.00002 0.00002 -0.00004 0.00007 0.00003 0.00012 -0.00014 -0.00012 -0.00057 0.00011 0.00007 0.00002 -0.00029 0.00031 -0.00018 0.00005 0.00004 -0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00009 0.00002 -0.00014 -0.00007 0.00003 0.00007 0.00004 0.00009 -0.00013 0.00007 0.00002 0.00011 -0.00021 0.00007 -0.00007 -0.00234 -0.00254 -0.00254 -0.00263 -0.00303 -0.00293 -0.00072 -0.00113 -0.00103 0.00050 0.00041 0.00048 -0.00160 -0.00168 -0.00162 0.00049 0.00052 0.00231 0.00234 -0.00047 -0.00045 -0.00047 0.00002 -0.00001 0.00071 0.00076 0.00082 0.00092 0.00096 0.00102 0.00110 0.00114 0.00121 -0.00007 -0.00002 0.00015 -0.00002 0.00003 0.00020 -0.00007 -0.00001 0.00015 2.78475 1.87018 2.82119 2.76294 2.64849 2.85847 2.48470 2.96813 2.09881 2.08034 2.89900 2.10325 2.09185 2.09073 2.08568 2.06780 2.10141 2.09678 1.91385 2.13568 1.87330 2.17506 1.83653 1.77049 1.91551 1.93817 1.96813 1.98732 1.88261 1.99094 1.93464 1.88844 1.88133 1.88830 1.87653 1.86496 1.89218 1.91334 1.94414 1.96817 1.87990 2.05291 2.08763 2.14232 1.87042 1.92947 1.94125 1.90106 1.91252 1.90840 3.11408 -1.09960 1.02401 2.89796 0.81260 -1.26735 0.20177 -1.88359 2.31964 1.32402 -0.80330 -2.85687 -2.34088 1.81498 -0.23859 -0.14230 3.02593 -2.82585 0.34238 0.13210 -1.96522 2.27018 0.00180 3.11586 -0.20290 1.86075 -2.30628 1.84459 -2.37494 -0.25879 -2.28607 -0.22242 1.89373 -1.22967 2.96569 0.87870 0.92675 -1.16108 3.03512 2.95115 0.86332 -1.22367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.004883 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 18 4 5 7 6 7 6 9 10 8 11 12 13 14 15 16 17 1.4738 0.9896 1.4927 1.462 1.4013 1.5127 1.3149 1.5706 1.1107 1.1009 1.534 1.113 1.1069 1.1064 1.1037 1.0943 1.112 1.1096 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 4 4 5 6 2 2 2 6 6 9 2 2 2 8 8 11 3 3 3 4 4 13 2 2 3 1 1 1 5 5 16 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 8 8 8 8 8 8 18 5 7 7 7 6 9 10 9 10 10 8 11 12 11 12 12 4 13 14 13 14 14 3 15 15 5 16 17 16 17 17 109.6485 122.3737 107.3389 124.6546 105.2188 101.4376 109.7497 111.0655 112.7478 113.8753 107.8623 114.0705 110.8474 108.1995 107.7893 108.1939 107.5202 106.849 108.4124 109.6344 111.3952 112.7666 107.7059 117.6213 119.6071 122.753 107.1634 110.5496 111.2191 108.9346 109.575 109.3472 -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 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 18 18 18 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 7 7 7 6 6 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 16 17 6 9 10 6 9 10 8 11 12 8 11 12 3 15 3 15 4 13 14 2 15 3 13 14 3 13 14 3 13 14 1 16 17 1 16 17 1 16 178.5576 -62.8568 58.8171 166.1914 46.7322 -72.4462 11.6019 -107.8574 132.9643 75.8325 -46.0491 -163.7138 -134.0312 104.0872 -13.5775 -8.1816 173.3433 -162.0416 19.4832 7.5958 -112.5727 130.0987 0.1022 178.5257 -11.6662 106.5698 -132.1872 105.6349 -136.1292 -14.8861 -131.0453 -12.8093 108.4338 -70.4508 169.9225 50.3374 53.0999 -66.5268 173.8881 169.0924 49.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.0663 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.840184 0.000000 4.729320 2.281665 0.000000 3.355034 1.438989 2.451237 0.000000 2.402005 1.436654 3.645934 2.518207 0.000000 4.461782 2.299690 1.497129 1.539548 3.697604 0.000000 3.850534 1.355080 1.300454 2.272573 2.502371 2.193624 0.000000 1.422025 2.421895 4.439363 3.461512 1.519331 4.542728 3.292792 0.000000 4.038669 2.100129 3.107247 1.095260 2.824993 2.182020 2.945850 4.032841 0.000000 2.894626 2.117193 3.267109 1.094074 2.892520 2.193011 3.090567 3.445801 1.786692 0.000000 2.646513 2.081198 4.305208 2.594393 1.096610 4.023188 3.328997 2.149443 2.556107 2.812166 0.000000 3.349505 2.087678 3.932333 3.295982 1.095736 4.284654 2.706137 2.155493 3.437044 3.872070 1.765736 0.000000 4.536594 2.975465 2.122243 2.184482 4.336628 1.095600 2.883462 4.887757 2.982497 2.341132 4.679209 5.054187 0.000000 5.415307 3.127620 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2.140638 3.144977 1.110668 2.806273 2.247103 2.993984 3.643488 0.000000 2.658902 2.149765 3.323945 1.100862 2.991737 2.253524 3.167908 3.194300 1.787611 0.000000 2.577843 2.129402 4.167314 2.812959 1.112953 4.104482 3.169060 2.152946 2.571654 3.296315 0.000000 3.369573 2.091360 3.910140 3.469428 1.106944 4.393159 2.619523 2.153836 3.727617 3.979608 1.790460 0.000000 4.971112 3.035691 2.137643 2.226817 4.453837 1.106376 2.933662 5.075452 3.067464 2.430546 4.923344 5.085192 0.000000 5.346021 3.230701 2.151355 2.242005 4.528510 1.103687 3.058838 5.509741 2.441566 2.943914 4.627540 5.155106 1.784640 0.000000 4.963514 2.162472 2.117338 3.365319 2.808088 3.312311 1.094253 3.998863 3.947065 4.154228 3.504243 2.431042 3.932596 4.064415 0.000000 2.135177 3.443689 5.717539 4.337532 2.167217 5.693833 4.547713 1.111983 4.516390 4.263435 2.517169 2.407130 6.162816 6.499722 4.632678 0.000000 2.141673 2.711801 4.751376 3.593548 2.173689 4.715857 3.715623 1.109551 4.198002 3.350306 3.076164 2.553413 4.924950 5.692455 3.925286 1.812486 0.000000 0.989635 3.893771 6.048759 3.974397 3.294290 5.431723 5.248904 2.032778 4.160305 3.327048 3.506462 4.138620 5.626368 6.168242 5.776152 2.427655 2.411632 0.000000 4.6454460 1.2474416 1.0430220 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2283 LenP2D= 8446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -380.562585503949 -380.564888117160 -0.002302613211 -380.672780093430 -0.107891976270 -380.649498814535 0.023281278895 -380.708221979903 -0.058723165368 -380.710535153953 -0.002313174050 -380.710560792751 -0.000025638798 -380.710565812909 -0.000005020158 -380.710492590828 0.000073222081 -380.710492723831 -0.000000133003 -380.710492761292 -0.000000037461 -380.710492779666 -0.000000018374 -380.710492780615 -0.000000000949 -380.710492780676 -0.000000000061 -380.710492780732 -0.000000000056 -380.710492780726 0.000000000006 -380.710492781 16 3.795938605893e+02 -1.669696135325e+03 5.190620033851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13744367. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78029111e+00 -1.17616421e-02 -4.50571336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008737934 0.029146507 -0.000599151 0.015859841 0.006768570 -0.013742372 -0.014930703 -0.000189675 0.005596649 -0.005828695 0.020150646 -0.000435266 0.004992221 -0.002201053 0.007111318 -0.015436634 0.008790627 0.003188222 0.004973160 -0.040727462 0.007100520 0.009521668 -0.015271440 -0.005901721 0.001909743 0.002935198 -0.010441646 0.005746106 0.004156583 0.000193689 0.001112343 0.003990047 -0.003343194 0.002621576 -0.008313640 -0.002894895 -0.002809865 0.003341030 0.005655794 -0.006879473 0.001511527 -0.000713112 -0.005368553 0.001394108 0.002300480 0.009186450 -0.009430893 -0.007659317 -0.004978363 -0.012782114 0.002411312 0.009047113 0.006731436 0.012172689 0.040727462 0.010299627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -380.723445056714 -380.723457521746 -0.000012465032 -380.723457481530 0.000000040216 -380.723457607651 -0.000000126122 -380.723457612370 -0.000000004719 -380.723457617648 -0.000000005277 -380.723457617880 -0.000000000232 -380.723457617891 -0.000000000012 -380.723457618 8 3.789398156749e+02 -1.651546985914e+03 5.104605124951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13743166. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.769388 -14.012942 -13.961952 -9.955438 -9.943708 -9.941354 -9.920364 -9.908810 -0.935176 -0.890157 -0.787377 -0.686835 -0.663789 -0.576593 -0.542047 -0.507682 -0.473331 -0.461092 -0.423542 -0.401899 -0.379686 -0.366784 -0.349650 -0.340338 -0.323976 -0.319248 -0.297382 -0.276000 -0.229163 -0.196377 -0.163704 -0.002877 0.028070 0.080093 0.087198 0.098409 0.110935 0.120900 0.128852 0.140314 0.143841 0.161609 0.163268 0.172236 0.179835 0.196084 0.225298 0.238455 0.259737 0.261801 0.267426 0.284568 0.286256 0.318120 0.336076 0.341964 0.347906 0.385724 0.389083 0.396378 0.428948 0.449237 0.464880 0.478719 0.523380 0.594111 0.612826 0.634982 0.659743 0.701905 0.739366 0.784042 0.817642 0.849538 0.863058 0.906447 0.920386 0.934579 0.955453 0.995257 1.001225 1.049835 1.080503 1.096445 1.103279 1.160718 1.194405 1.211609 1.301255 1.463678 1.491500 1.615519 22.435466 22.481890 22.533229 22.593172 22.637003 31.489086 31.530281 41.458822 29.119347 22.047109 22.048376 15.960154 15.956018 15.958296 15.958635 15.957912 2.529470 1.795438 1.929791 1.662138 1.577669 1.636940 1.524989 1.405375 1.472660 1.259104 1.043301 1.212537 1.424433 1.315920 1.500726 1.376276 1.266821 1.311661 1.853891 1.537625 2.185838 1.880923 1.760538 1.746492 1.452823 1.424036 1.477297 1.180147 1.414074 1.129185 1.692657 1.305956 1.342953 1.369961 1.360357 1.427777 1.430533 1.423834 1.116484 1.306626 0.996789 1.531682 1.836160 1.545135 1.304753 1.657315 1.956999 1.887759 1.415583 2.304706 1.936715 1.889004 2.328751 2.422991 2.205249 1.794839 2.938591 2.556214 1.984502 2.051810 2.504891 2.453038 2.322515 2.466697 2.523628 3.104343 2.821858 3.026478 2.819593 2.942117 2.753803 2.721597 2.886749 2.761540 2.590862 2.623061 2.561515 2.726558 2.836714 2.959400 3.045410 3.678663 3.491146 4.682681 57.401374 57.406025 57.407096 57.384411 57.381880 80.074462 80.069447 105.853603 3.789398156749D+02 PT1056.700S 2017-08-31T22:41:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C H H H H H H H H H H -0.437890 -0.079615 -0.085156 -0.387427 -0.377136 -0.502088 -0.192741 -0.295714 0.216247 0.253904 0.230532 0.216674 0.231058 0.225883 0.235228 0.191702 0.203685 0.352855 0.00000 -9.94135 -9.92036 -9.90881 -0.93518 -0.89016 -0.78738 -0.68684 -0.66379 -0.57659 -0.54205 -0.50768 -0.47333 -0.46109 -0.42354 -0.40190 -0.37969 -0.36678 -0.34965 -0.34034 -0.32398 -0.31925 -0.29738 -0.27600 -0.22916 -0.19638 -0.16370 -0.00288 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-0.14002 -0.10673 -0.03245 0.05166 -0.03513 0.10238 -0.22779 -0.00728 0.06012 0.09026 -0.34473 0.32019 -0.09231 0.00139 -0.04460 -0.03741 -0.00618 -0.02737 -0.01738 0.01227 -0.00065 -0.04654 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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.13236 0.85951 0.94444 0.91917 1.18976 0.99953 1.24449 0.41116 0.29391 0.46598 1.15922 0.83113 0.82661 0.67217 0.95629 0.93116 1.18446 0.08872 0.07003 0.41174 1.15992 0.83026 0.89304 0.77524 1.06987 0.89322 0.90626 0.25479 0.02133 0.28954 1.17436 0.81424 0.73747 0.61809 0.87557 0.79365 0.95311 0.07652 0.07601 0.22767 1.17430 0.81429 0.73596 0.61024 0.80089 0.93898 0.90546 0.02257 0.17222 0.15836 1.17436 0.81420 0.73545 0.65656 0.86623 0.81433 0.94646 0.12953 0.11132 0.23840 1.17449 0.81432 0.78579 0.38022 0.84199 0.93450 0.78531 0.12498 0.12707 0.21607 1.17445 0.81426 0.74768 0.59959 0.92732 0.70406 0.94233 0.15061 0.03861 0.18877 0.51428 0.27381 0.51463 0.23656 0.50849 0.26940 0.51204 0.28839 0.51388 0.26073 0.51487 0.25823 0.51540 0.24018 0.51443 0.29436 0.51250 0.28342 0.48947 0.16040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C H H H H H H H H H H -0.460307 -0.131539 -0.093467 -0.346693 -0.333275 -0.486839 -0.184751 -0.287684 0.211917 0.248811 0.222116 0.199569 0.225394 0.226900 0.244423 0.191208 0.204081 0.350135 0.00000 1.85100761e+00 7.13225198e-02 1.42813231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7048 0.1813 0.3630 4.7223 -51.1357 -45.6023 -47.4914 -6.3091 3.6814 2.5034 -3.0592 2.4741 0.5851 -6.3091 3.6814 2.5034 66.3351 -7.1398 14.3302 1.6942 20.2449 17.6694 3.4286 3.3326 5.4751 6.2213 -1027.1446 -286.3503 -102.8296 -36.0155 42.5777 -8.0014 -7.5585 -3.5243 -16.3565 -214.5964 -181.5817 -66.4840 16.6304 9.2597 -5.5821 0 -380.7234576 7.339E-9 3.763E-5 -2.274464,1.8394665,0.4349975,-4.6906632,2.7370344,1.8612287 C01 [X(C5H10N2O1)] 1.8510076 0.0713225 0.1428132 @ 0.000025898 -0.000013939 -0.000035588 0.000080479 0.000040679 0.000048076 0.000032435 0.000004281 -0.000022122 -0.000064686 0.000140846 -0.000073724 0.000031244 -0.000057551 -0.000055815 -0.000000372 -0.000019074 0.000030330 -0.000088333 -0.000105203 0.000013039 -0.000007223 0.000013914 0.000026410 0.000017596 -0.000005705 0.000026363 -0.000010042 -0.000013098 0.000020964 -0.000005029 0.000000268 -0.000000475 0.000001895 -0.000009357 -0.000007853 -0.000001146 0.000003453 -0.000008016 -0.000003638 -0.000011312 -0.000016408 -0.000005288 0.000001160 0.000018567 -0.000006760 0.000004226 0.000001435 0.000013428 0.000009930 0.000011350 -0.000010459 0.000016481 0.000023467 104.0663 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000155133 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29245.inp" -scrdir="/scratch/" chk=000155133-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 000155133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 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 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 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 (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| 0.000245 0.000062 0.011905 0.003614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.4231886913 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.014519 0.000000 5.213626 2.324037 0.000000 3.126748 1.492741 2.476356 0.000000 2.420658 1.462029 3.680759 2.589001 0.000000 4.637243 2.371697 1.512687 1.570614 3.778768 0.000000 4.400383 1.401332 1.314873 2.332129 2.535992 2.249746 0.000000 1.473763 2.514024 4.797882 3.319861 1.534041 4.663977 3.722307 0.000000 3.256517 2.140638 3.144977 1.110669 2.806273 2.247103 2.993983 3.643489 0.000000 2.658902 2.149765 3.323945 1.100862 2.991737 2.253524 3.167908 3.194300 1.787611 0.000000 2.577844 2.129401 4.167315 2.812960 1.112953 4.104482 3.169060 2.152946 2.571654 3.296315 0.000000 3.369573 2.091359 3.910140 3.469428 1.106944 4.393159 2.619523 2.153836 3.727617 3.979608 1.790460 0.000000 4.971111 3.035691 2.137642 2.226817 4.453836 1.106376 2.933662 5.075452 3.067464 2.430546 4.923344 5.085191 0.000000 5.346021 3.230701 2.151355 2.242004 4.528509 1.103687 3.058838 5.509741 2.441566 2.943913 4.627540 5.155106 1.784640 0.000000 4.963515 2.162472 2.117338 3.365319 2.808088 3.312312 1.094254 3.998863 3.947065 4.154228 3.504243 2.431042 3.932596 4.064415 0.000000 2.135178 3.443689 5.717539 4.337532 2.167218 5.693833 4.547713 1.111983 4.516390 4.263435 2.517168 2.407130 6.162816 6.499722 4.632678 0.000000 2.141673 2.711801 4.751377 3.593548 2.173690 4.715857 3.715623 1.109551 4.198003 3.350306 3.076164 2.553412 4.924949 5.692455 3.925287 1.812487 0.000000 0.989634 3.893770 6.048759 3.974397 3.294290 5.431722 5.248903 2.032778 4.160304 3.327048 3.506461 4.138619 5.626367 6.168242 5.776152 2.427655 2.411632 0.000000 C5H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:6,4,5,8,7,3,2,1/CRV:5.3,6.2/rA:18ONN2CCCC3CHHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s4;s5;s5;s6;s6;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 4.6454457 1.2474415 1.0430219 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= 2346 NPrTT= 11826 LenC2= 2283 LenP2D= 8446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -380.589238943284 -380.582151587195 0.007087356088 -380.685799542780 -0.103647955585 -380.665609690095 0.020189852685 -380.720352545619 -0.054742855524 -380.723366192194 -0.003013646576 -380.723404245215 -0.000038053021 -380.723413668456 -0.000009423241 -380.723469511982 -0.000055843526 -380.723469514682 -0.000000002700 -380.723469650507 -0.000000135825 -380.723469654769 -0.000000004262 -380.723469659669 -0.000000004900 -380.723469660187 -0.000000000518 -380.723469660208 -0.000000000021 -380.723469660209 -0.000000000001 -380.723469660 16 3.789396860998e+02 -1.651546666165e+03 5.104603217139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13743334. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13739920. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 1.38D+02 9.09D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 1.08D+02 3.04D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 4.21D-01 8.09D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 1.71D-04 1.56D-03. 27 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 6.59D-09 8.75D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 2.67D-13 9.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.705 3.114 70.362 -1.519 0.257 50.251 151.796 7.306 115.186 -5.948 1.787 79.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT354.300S 2017-08-31T22:43:31.000+02:00 -18.76940 -14.01294 -13.96196 -9.95544 -9.94372 -9.94136 -9.92036 -9.90881 -0.93518 -0.89016 -0.78738 -0.68684 -0.66379 -0.57660 -0.54205 -0.50768 -0.47333 -0.46109 -0.42354 -0.40190 -0.37969 -0.36679 -0.34965 -0.34034 -0.32397 -0.31925 -0.29739 -0.27601 -0.22917 -0.19638 -0.16370 -0.00288 0.02806 0.08010 0.08720 0.09842 0.11094 0.12087 0.12885 0.14031 0.14383 0.16162 0.16327 0.17224 0.17985 0.19608 0.22529 0.23842 0.25972 0.26184 0.26741 0.28455 0.28617 0.31812 0.33605 0.34192 0.34791 0.38569 0.38911 0.39637 0.42887 0.44923 0.46484 0.47873 0.52338 0.59409 0.61281 0.63498 0.65974 0.70188 0.73935 0.78403 0.81764 0.84954 0.86305 0.90644 0.92041 0.93459 0.95543 0.99525 1.00123 1.04983 1.08049 1.09643 1.10326 1.16070 1.19441 1.21162 1.30124 1.46364 1.49150 1.61552 22.43545 22.48188 22.53323 22.59317 22.63700 31.48909 31.53027 41.45880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C H H H H H H H H H H -0.460252 -0.131454 -0.093365 -0.346773 -0.333401 -0.486932 -0.184820 -0.287674 0.211965 0.248832 0.222169 0.199591 0.225400 0.226930 0.244362 0.191200 0.204080 0.350141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.110111 -0.131454 -0.093365 0.114024 0.088359 -0.034601 0.059542 0.107606 0.00000 -1.85438849e+00 -2.69288099e-02 -1.12155980e-01 8.77049009e+01 3.11434295e+00 7.03623621e+01 -1.51902158e+00 2.57205974e-01 5.02509102e+01 -11.7267 -0.0009 -0.0008 0.0002 3.2918 16.1755 48.2420 108.6598 117.9349 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 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 48.2268 108.6305 117.9163 153.4351 261.2796 284.5053 332.8534 455.6330 485.7925 598.9438 747.3672 813.9275 846.2846 886.0295 896.8104 908.8072 935.0482 957.7307 1024.2789 1057.2848 1081.9209 1148.6998 1168.1883 1193.1003 1205.1974 1228.8852 1241.6361 1276.7665 1283.8943 1314.2555 1365.6860 1385.9179 1403.5093 1439.1698 1467.2107 1468.6669 1498.2668 1573.7317 2935.0323 2942.6280 2955.4929 2999.0658 3009.9698 3038.3825 3056.8354 3082.8963 3160.0136 3574.4141 4.2966 2.4895 4.3066 2.2168 1.1499 4.5585 1.9145 2.3242 2.6082 3.1885 3.8985 1.5528 2.7337 3.7683 1.5691 3.2190 2.7539 2.3408 3.2386 1.8380 1.6782 1.6889 1.1709 1.2432 1.1293 1.7695 1.3706 1.2505 1.2899 1.5548 1.3154 2.0068 1.4832 1.0988 1.0957 1.0960 1.0954 5.5875 1.0659 1.0583 1.0706 1.0635 1.1047 1.0940 1.0997 1.0964 1.0958 1.0665 0.0059 0.0173 0.0353 0.0307 0.0462 0.2174 0.1250 0.2843 0.3627 0.6739 1.2830 0.6061 1.1536 1.7430 0.7435 1.5664 1.4186 1.2650 2.0019 1.2105 1.1574 1.3130 0.9414 1.0427 0.9665 1.5745 1.2449 1.2011 1.2527 1.5823 1.4455 2.2711 1.7215 1.3409 1.3898 1.3929 1.4488 8.1533 5.4100 5.3993 5.5097 5.6359 5.8970 5.9503 6.0543 6.1394 6.4472 8.0283 2.6668 3.4874 7.7074 1.4691 154.2279 8.2310 11.0717 15.4479 29.1945 4.5112 3.5461 9.9695 16.2508 7.1214 15.1265 26.1483 3.7793 4.9421 82.3584 16.6739 2.0831 55.9749 8.1706 49.3441 2.3127 8.0596 56.0006 3.5100 26.9352 16.0186 17.0092 38.7946 5.7066 18.7817 7.9774 1.1963 4.7992 178.5760 46.0718 91.7650 53.4559 56.4160 77.2630 28.6992 27.1193 35.4704 15.2396 4.2675 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 0.23 0.00 -0.04 -0.19 0.06 0.00 0.23 -0.06 -0.01 -0.25 0.02 -0.05 -0.14 -0.01 0.00 -0.02 0.06 -0.02 0.12 -0.03 0.07 0.00 -0.22 0.07 -0.30 0.01 -0.06 -0.38 0.10 -0.15 -0.10 -0.01 -0.04 -0.26 0.11 -0.12 -0.06 -0.14 0.14 0.00 0.11 -0.04 0.24 -0.01 0.02 -0.04 -0.09 0.23 -0.04 -0.07 0.10 0.33 0.04 0.03 0.06 0.02 -0.06 0.14 -0.01 0.03 -0.02 -0.02 -0.04 0.08 -0.04 -0.06 -0.04 -0.09 0.03 -0.18 0.03 -0.02 0.12 0.07 0.07 -0.13 0.15 -0.06 0.12 -0.17 -0.06 0.19 -0.15 -0.15 -0.03 -0.07 -0.06 -0.14 -0.31 -0.11 -0.30 0.01 0.21 -0.37 0.07 -0.03 0.22 0.02 0.03 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