Gaussian 09 GINC-KIMIK2031 CBGUSER 000130011 EM64L-G09RevD.01 4-Jul-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 158.10039999999998 0 1 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3190.inp" -scrdir="/scratch/" chk=000130011.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 000130011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 8 12 9 11 10 11 9 14 15 10 16 17 12 18 19 12 20 21 9 10 13 1.3998 1.3112 1.3492 1.3467 1.3491 1.3465 1.4171 1.0124 1.0125 1.4169 1.0163 1.0163 1.3749 1.0142 1.0141 1.3783 1.0143 1.0139 1.3798 1.38 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 9 9 14 10 10 16 12 12 18 12 12 20 1 1 9 2 2 4 3 3 5 2 2 3 1 1 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 11 11 14 15 15 16 17 17 18 19 19 20 21 21 9 10 10 4 8 8 5 8 8 3 13 13 6 7 7 118.8534 114.9575 114.9547 117.0707 118.2903 118.3957 113.6232 113.6579 111.2539 121.0845 121.5204 117.395 121.0184 122.1711 116.8105 122.1855 122.1778 115.6366 117.89 123.7494 118.3605 117.8942 123.7527 118.353 126.949 116.5196 116.5314 120.6906 127.337 111.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 11 11 9 9 11 11 10 10 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 1 1 10 10 1 1 9 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 9 9 11 11 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 9 10 6 7 4 8 3 13 5 8 2 13 2 8 2 8 3 8 3 8 1 7 1 7 1 6 1 6 2 4 2 4 3 5 3 5 89.9914 -90.0972 -179.9925 0.0207 179.9434 0.0031 0.0216 179.9902 179.9969 -0.0019 -0.0222 -179.9908 -0.4694 179.4742 -152.3037 27.64 116.3837 -63.6174 -115.0391 64.9599 0.0306 -179.9806 179.9506 -0.0606 179.979 -0.0088 0.0467 -179.9411 179.8934 -0.0467 -0.0233 -179.9634 -179.8941 0.1071 0.0227 -179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3912 LenP2D= 13925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.44D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00248 0.00666 0.01126 0.01610 0.01686 0.01822 0.01992 0.02080 0.02233 0.02239 0.02343 0.02396 0.02446 0.02663 0.03722 0.04384 0.05962 0.12822 0.14461 0.15380 0.15940 0.16005 0.16029 0.16167 0.16208 0.18740 0.22857 0.23446 0.24591 0.24740 0.25239 0.25826 0.26208 0.28924 0.35638 0.37027 0.41478 0.42838 0.44594 0.44998 0.45276 0.45370 0.45462 0.45556 0.45923 0.46602 0.46940 0.49714 0.51095 0.53057 0.53379 0.54558 0.55038 0.59850 0.67455 0.70108 RFO step: Lambda=-3.63411385D-06. 1 2 0.00057342 0.00000079 0.00016048 0.00016048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68260 2.49875 2.59904 2.57176 2.60947 2.56577 2.59858 1.92065 1.92519 2.63571 1.92352 1.92669 2.64027 1.92287 1.92263 2.63243 1.92229 1.92360 2.71832 2.69860 2.06890 2.16536 2.01907 2.03173 2.07635 2.05749 2.14048 2.09664 2.01687 2.07784 2.01909 2.11470 2.07022 2.12338 2.07123 2.05826 2.03876 2.23074 2.00737 2.05885 2.14858 2.07573 2.00926 2.13689 2.13703 2.21949 2.03181 2.03177 2.06558 2.20696 2.01063 2.37279 -0.89628 3.03722 -0.11170 3.12908 -0.01795 -0.03876 3.11976 -3.10974 0.03402 0.03106 -3.12746 -0.05275 3.09404 -3.05549 0.09130 2.83713 -0.30664 0.14683 -2.99693 -0.01187 3.13623 2.70683 -0.42825 2.93091 -0.21781 0.05683 -3.09189 3.10388 -0.04320 0.07335 -3.07373 -3.09736 0.04656 -0.08131 3.06261 -0.00009 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00010 0.00002 0.00002 0.00008 0.00003 0.00002 0.00001 0.00004 0.00029 -0.00005 -0.00010 0.00000 -0.00015 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00013 -0.00013 0.00000 -0.00001 -0.00001 0.00002 0.00009 0.00005 -0.00014 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00005 0.00014 0.00016 0.00011 0.00016 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00008 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00004 0.00009 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00014 -0.00025 0.00014 -0.00021 0.00002 0.00020 0.00012 -0.00003 0.00010 -0.00039 0.00000 -0.00018 -0.00042 -0.00022 -0.00015 0.00039 0.00005 -0.00007 -0.00030 0.00012 0.00002 0.00051 -0.00008 0.00013 0.00008 -0.00049 -0.00008 0.00166 0.00155 0.00105 0.00124 0.00025 0.00089 0.00042 0.00018 0.00037 -0.00026 0.00028 0.00001 -0.00022 0.00022 0.00000 0.00020 -0.00012 -0.00007 -0.00005 0.00013 -0.00006 0.00061 -0.00019 -0.00041 -0.00111 -0.00129 -0.00102 -0.00039 0.00072 0.00034 0.00075 -0.00001 -0.00060 -0.00008 -0.00089 -0.00012 -0.00216 -0.00180 0.00198 0.00234 0.00458 0.00406 0.00054 0.00002 -0.00299 -0.00354 0.00231 0.00176 -0.00295 -0.00233 -0.00413 -0.00350 -0.00120 -0.00158 -0.00114 -0.00152 0.00123 0.00178 0.00100 0.00155 -0.00023 0.00022 -0.00009 0.00021 -0.00006 -0.00017 -0.00021 0.00003 -0.00012 0.00057 0.00005 0.00025 0.00048 0.00025 0.00017 -0.00039 -0.00004 0.00007 0.00036 -0.00009 -0.00002 -0.00045 0.00012 -0.00016 -0.00011 0.00067 0.00015 -0.00108 -0.00118 -0.00028 -0.00136 -0.00038 -0.00088 -0.00057 -0.00024 -0.00044 0.00030 -0.00030 0.00003 0.00025 -0.00032 0.00006 -0.00014 0.00014 0.00000 0.00008 -0.00013 0.00004 -0.00061 0.00028 0.00033 0.00156 0.00178 0.00055 -0.00034 -0.00073 -0.00048 -0.00084 -0.00008 0.00062 0.00016 0.00101 0.00025 0.00265 0.00241 -0.00290 -0.00314 -0.00580 -0.00534 0.00014 0.00060 0.00304 0.00383 -0.00380 -0.00301 0.00012 -0.00075 0.00554 0.00467 0.00162 0.00187 0.00145 0.00170 -0.00152 -0.00201 -0.00128 -0.00177 -0.00010 -0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00009 0.00000 -0.00003 0.00018 0.00005 0.00006 0.00006 0.00003 0.00002 0.00000 0.00001 0.00000 0.00006 0.00003 0.00000 0.00006 0.00004 -0.00003 -0.00004 0.00017 0.00006 -0.00018 -0.00040 -0.00009 -0.00024 -0.00023 -0.00011 -0.00037 -0.00029 -0.00031 0.00001 -0.00003 0.00002 0.00003 -0.00009 0.00006 0.00006 0.00002 -0.00008 0.00002 0.00000 -0.00002 -0.00001 0.00009 -0.00008 0.00044 0.00050 -0.00047 -0.00073 -0.00003 -0.00015 -0.00009 -0.00009 0.00001 0.00007 0.00013 0.00013 0.00050 0.00061 -0.00092 -0.00081 -0.00105 -0.00112 0.00051 0.00044 0.00004 0.00026 -0.00147 -0.00124 -0.00281 -0.00306 0.00139 0.00114 0.00036 0.00025 0.00032 0.00020 -0.00034 -0.00027 -0.00028 -0.00021 2.68250 2.49872 2.59910 2.57176 2.60943 2.56580 2.59849 1.92065 1.92516 2.63589 1.92357 1.92675 2.64033 1.92290 1.92265 2.63243 1.92230 1.92360 2.71839 2.69862 2.06890 2.16542 2.01911 2.03170 2.07631 2.05765 2.14054 2.09646 2.01648 2.07775 2.01885 2.11447 2.07011 2.12301 2.07094 2.05796 2.03877 2.23071 2.00739 2.05889 2.14849 2.07579 2.00932 2.13691 2.13695 2.21951 2.03181 2.03175 2.06557 2.20705 2.01055 2.37323 -0.89578 3.03675 -0.11243 3.12904 -0.01810 -0.03885 3.11967 -3.10974 0.03409 0.03118 -3.12733 -0.05225 3.09465 -3.05641 0.09049 2.83607 -0.30776 0.14734 -2.99648 -0.01184 3.13650 2.70536 -0.42949 2.92810 -0.22087 0.05822 -3.09075 3.10425 -0.04295 0.07367 -3.07353 -3.09770 0.04629 -0.08159 3.06241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000063 0.003218 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.664032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 8 12 9 11 10 11 9 14 15 10 16 17 12 18 19 12 20 21 9 10 13 1.4196 1.3223 1.3754 1.3609 1.3809 1.3577 1.3751 1.0164 1.0188 1.3948 1.0179 1.0196 1.3972 1.0175 1.0174 1.393 1.0172 1.0179 1.4385 1.428 1.0948 -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 = 0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 8 9 10 9 9 14 10 10 16 12 12 18 12 12 20 1 1 9 2 2 4 3 3 5 2 2 3 1 1 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 11 11 14 15 15 16 17 17 18 19 19 20 21 21 9 10 10 4 8 8 5 8 8 3 13 13 6 7 7 124.0657 115.6844 116.4098 118.9662 117.8853 122.6407 120.1287 115.5583 119.0514 115.6852 121.1635 118.6148 121.6608 118.6726 117.9298 116.8122 127.8119 115.0137 117.9637 123.1048 118.9308 115.1223 122.4347 122.4428 127.1675 116.4143 116.4116 118.3488 126.4495 115.2005 -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 = -0.0001|-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 = 0.0001|-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 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 12 12 8 8 11 11 9 9 11 11 10 10 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 1 1 10 10 1 1 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 9 9 11 11 10 10 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 9 10 6 7 4 8 3 13 5 8 2 13 2 8 2 8 3 8 3 8 1 7 1 7 1 6 1 6 2 4 2 4 3 5 3 135.9508 -51.3531 174.02 -6.4 179.2829 -1.0284 -2.221 178.7488 -178.1751 1.9493 1.7795 -179.1903 -3.0224 177.2756 -175.0667 5.2313 162.5554 -17.5689 8.413 -171.7113 -0.6804 179.693 155.0897 -24.5369 167.9287 -12.4798 3.256 -177.1524 177.8393 -2.4749 4.2027 -176.1115 -177.4659 2.6675 -4.6586 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.10039999999998 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685862 0.000000 3.685923 2.409700 0.000000 2.799278 2.369993 4.146359 0.000000 2.799048 4.146093 2.369913 4.803300 0.000000 2.334506 5.746472 5.746999 4.365075 4.365798 0.000000 2.410583 4.465256 4.466285 3.723131 3.724461 2.282108 0.000000 1.399826 2.406785 2.406939 2.401987 2.401915 3.609460 2.825626 0.000000 2.433336 1.349157 2.729311 1.417051 3.636842 4.465330 3.472474 1.379826 0.000000 2.433383 2.729176 1.349132 3.637056 1.416921 4.465980 3.473736 1.379982 2.335800 0.000000 4.084795 1.346672 1.346526 3.574247 3.573979 6.208168 4.810428 2.684969 2.273103 2.272922 0.000000 1.311198 4.440437 4.441045 3.372214 3.373023 1.374914 1.378251 2.334571 3.215826 3.216618 4.856296 0.000000 5.167991 2.071106 2.071106 4.436481 4.436385 7.274300 5.773699 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0.02231 0.17389 0.22128 1.17438 0.81422 0.77989 0.47146 0.95734 0.85293 0.78176 0.16907 0.20841 0.21226 1.17443 0.81450 0.77924 0.18231 0.87747 0.80228 0.85370 0.00153 0.16898 0.14004 0.52226 0.23164 0.49514 0.19307 0.49335 0.18754 0.49868 0.20609 0.50286 0.20805 0.48850 0.17411 0.49748 0.19902 0.49657 0.19691 0.48837 0.15768 -7.9314 2.4026 -1.4114 8.4066 -57.1687 -75.3894 -63.3047 5.3293 4.9467 1.5035 8.1189 -10.1018 1.9829 5.3293 4.9467 1.5035 -87.4504 44.0804 -8.5556 -19.3210 2.8127 -11.1109 -14.5728 -4.0598 16.5057 -2.3792 -1139.2687 -712.2841 -196.6669 -3.8123 16.8499 58.2301 13.6831 23.3709 -6.8744 -456.3166 -237.9066 -151.8403 2.1182 -3.6388 -3.6417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.10039999999998 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722698 0.000000 3.803000 2.434800 0.000000 2.745261 2.357160 4.156783 0.000000 3.047536 4.189744 2.342543 4.885739 0.000000 2.335592 6.016578 5.846708 4.712545 4.360271 0.000000 2.424382 5.151307 4.450037 4.680343 3.020955 2.355846 0.000000 1.419569 2.474251 2.461978 2.423618 2.474191 3.674821 2.948368 0.000000 2.434452 1.375355 2.782122 1.375110 3.727920 4.708926 4.145455 1.438474 0.000000 2.557360 2.798517 1.380870 3.682586 1.394756 4.491346 3.246957 1.428036 2.417780 0.000000 4.164928 1.360919 1.357748 3.573572 3.575440 6.404932 5.184077 2.751020 2.316502 2.327687 0.000000 1.322282 4.797971 4.512970 3.864568 3.210432 1.397169 1.393024 2.422078 3.572183 3.185078 5.085093 0.000000 5.259299 2.091975 2.089145 4.444282 4.430120 7.493243 6.180395 3.845532 3.301687 3.310971 1.094815 6.162223 0.000000 3.760011 2.533847 4.723437 1.016363 5.761434 5.675197 5.647295 3.343968 2.068243 4.482347 3.881726 4.868690 4.567685 0.000000 2.327511 3.270891 4.727807 1.018765 4.988829 3.958427 4.360686 2.574391 2.058940 3.978463 4.371421 3.348599 5.321419 1.785452 0.000000 2.783911 4.813426 3.263122 5.071375 1.017883 3.655066 2.710249 2.709752 4.102007 2.099202 4.400222 2.726678 5.324604 6.018524 4.970910 0.000000 4.051907 4.674308 2.448385 5.709681 1.019561 5.319860 3.892974 3.354986 4.463367 2.052283 3.797119 4.209797 4.457578 6.522164 5.904784 1.755985 0.000000 2.478407 6.115964 6.192203 4.568310 4.855483 1.017540 3.263827 3.894252 4.763744 4.858627 6.637099 2.054228 7.731314 5.477053 3.702159 4.136211 5.820557 0.000000 3.234220 6.810499 6.601969 5.482524 5.042777 1.017413 2.585426 4.506538 5.520920 5.263981 7.183789 2.111495 8.257724 6.417076 4.716619 4.338966 5.965063 1.749894 0.000000 3.322647 6.156068 5.305934 5.656261 3.645091 2.563234 1.017233 3.945535 5.162271 4.125267 6.126552 2.112545 7.094468 6.621327 5.269392 3.208968 4.400850 3.569715 2.436890 0.000000 2.673036 4.599459 3.688112 4.576925 2.533191 3.283799 1.017928 2.666737 3.808990 2.658406 4.459164 2.082646 5.388991 5.493611 4.481604 2.575487 3.315272 4.110318 3.594480 1.743831 0.000000 1.5323060 0.7361472 0.5342567 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3889 LenP2D= 13722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.02D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -578.217978276118 -578.238907004997 -0.020928728880 -578.404663761488 -0.165756756491 -578.388245139262 0.016418622226 -578.446215884506 -0.057970745244 -578.448902536145 -0.002686651639 -578.449115983388 -0.000213447243 -578.449158231199 -0.000042247811 -578.449166115609 -0.000007884410 -578.449121234900 0.000044880710 -578.449121218715 0.000000016185 -578.449121526517 -0.000000307803 -578.449121586880 -0.000000060363 -578.449121600147 -0.000000013267 -578.449121600927 -0.000000000780 -578.449121600972 -0.000000000045 -578.449121600986 -0.000000000014 -578.449121600993 -0.000000000007 -578.449121601 18 5.765403470705e+02 -2.772322833694e+03 9.064911770287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12044546e+00 9.45271833e-01 -5.55286579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006581443 0.004747334 0.007728247 0.007665955 0.010843179 -0.002220809 0.014290103 -0.007340953 -0.001433416 0.013642882 -0.015996797 -0.005138773 -0.000750874 -0.016949435 -0.001552486 -0.018827890 0.000100358 0.008436018 0.006386749 -0.003343990 -0.017280550 -0.021914362 -0.008471607 0.003753317 -0.009488188 0.069892957 0.006980742 0.000320528 -0.031678395 0.000454848 0.014730585 -0.001372688 -0.006942298 -0.004501072 0.001253313 0.004023553 0.007915550 0.000488944 -0.002755072 0.005127815 0.003972397 -0.000232529 -0.007516072 -0.002295751 0.000671331 -0.002256987 -0.001769979 0.007187000 -0.005318094 -0.003869706 -0.004560776 0.004665578 -0.000255385 0.002443524 -0.001059064 0.000180488 -0.000442072 -0.000652685 0.000306754 -0.001987205 0.004120985 0.001558964 0.002867408 0.069892957 0.012189487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.490782846612 -578.493298924781 -0.002516078168 -578.493176431833 0.000122492947 -578.493331761161 -0.000155329328 -578.493334838817 -0.000003077655 -578.493336316055 -0.000001477238 -578.493388399391 -0.000052083337 -578.493388479553 -0.000000080161 -578.493388468039 0.000000011514 -578.493388545453 -0.000000077414 -578.493388547813 -0.000000002360 -578.493388547893 -0.000000000080 -578.493388547907 -0.000000000014 -578.493388547922 -0.000000000015 -578.493388548 14 5.758839731592e+02 -2.746501773560e+03 8.941619717382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.024330 -14.021065 -14.004227 -13.993973 -13.977398 -13.970946 -13.968762 -10.018498 -9.965424 -9.961781 -9.933569 -9.924821 -0.910547 -0.888961 -0.847072 -0.819598 -0.809603 -0.795464 -0.755794 -0.675364 -0.595192 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130 131 132 133 134 135 136 137 138 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15951 0.83066 0.85406 0.73260 0.90048 1.03627 1.05667 -0.05887 0.32684 0.33522 1.15972 0.83039 0.88396 0.72748 0.97326 1.06348 0.90428 0.06645 0.16980 0.28703 1.15972 0.83039 0.88323 0.72657 0.93226 1.09028 0.91832 -0.00018 0.22259 0.31793 1.15906 0.83134 0.82062 0.73624 1.01128 0.97527 1.16758 0.19686 0.21708 0.50314 1.15911 0.83128 0.82066 0.75197 1.00749 0.95616 1.17665 0.21859 0.20712 0.51407 1.15909 0.83136 0.82088 0.73114 0.94750 1.19513 1.00563 0.16588 0.53077 0.24291 1.15906 0.83140 0.82056 0.71483 1.00195 1.14019 1.01364 0.23368 0.45047 0.26359 1.17419 0.81420 0.74431 0.34177 0.83834 0.90722 0.88617 -0.02726 0.06401 0.25207 1.17442 0.81408 0.77496 0.28167 0.88904 0.87015 0.78410 0.04623 0.07954 0.17341 1.17440 0.81411 0.77005 0.27462 0.87172 0.87150 0.80566 0.01572 0.08778 0.21228 1.17444 0.81429 0.77950 0.46722 0.95161 0.84191 0.77113 0.15395 0.20779 0.21617 1.17445 0.81449 0.77827 0.21551 0.87541 0.81131 0.83108 0.01499 0.16916 0.15472 0.51720 0.25015 0.48992 0.19182 0.48396 0.18223 0.49318 0.18425 0.48851 0.18848 0.48833 0.18078 0.49502 0.20336 0.49391 0.19831 0.48416 0.14695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N N C C C C C H H H H H H H H H -0.173436 -0.065859 -0.081114 -0.618469 -0.643096 -0.630284 -0.629371 0.004960 0.112394 0.102177 -0.378015 0.160609 0.232657 0.318258 0.333819 0.322571 0.323010 0.330896 0.301619 0.307781 0.368892 0.00000 -2.85769309e+00 -3.60164411e-01 -2.92182059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2635 -0.9154 -0.7427 7.3586 -58.6920 -61.7148 -69.4010 0.7049 3.8035 4.6358 4.5773 1.5545 -6.1317 0.7049 3.8035 4.6358 -84.2879 -12.1259 2.4056 -8.0097 -5.0861 -9.4949 -8.3231 -7.0150 16.3099 -11.6368 -1305.4497 -577.3044 -207.5336 -96.4102 16.2428 -33.4851 -47.5520 -7.2224 -79.0870 -447.0613 -285.7991 -159.3327 3.3954 5.3058 -5.8898 0 -578.4933885 5.989E-9 6.526E-5 3.4031031,1.1556961,-4.5587993,0.5240436,2.8278198,3.4466379 C01 [X(C5H9N7)] -2.8576931 -0.3601644 -0.2921821 @ 0.000064849 -0.000054666 -0.000014286 0.000007867 -0.000016463 -0.000024559 -0.000019846 -0.000002438 0.000019333 -0.000036871 -0.000064117 0.000056728 -0.000122726 -0.000092618 0.000040014 -0.000058490 -0.000080024 0.000053595 -0.000200545 -0.000011170 0.000059224 -0.000044488 0.000089186 -0.000000190 -0.000012362 -0.000044250 0.000033400 0.000090310 0.000134450 0.000001430 0.000021932 0.000004710 0.000007833 0.000044738 0.000052296 -0.000104419 -0.000001175 0.000002820 0.000009260 -0.000001624 -0.000000340 -0.000006243 0.000042534 0.000033793 -0.000012295 -0.000014652 0.000041677 0.000027987 0.000013612 0.000000495 -0.000088086 0.000002332 0.000038412 0.000011635 -0.000008469 0.000028514 -0.000026575 -0.000056154 0.000023922 -0.000004950 0.000289227 -0.000084190 -0.000038836 158.10039999999998 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000130011 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H9N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.10039999999998 0 1 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4304.inp" -scrdir="/scratch/" chk=000130011-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 000130011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000285 0.000069 0.185890 0.037600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.9624756727 138 324 138 44 44 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 21 21 21 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 0 158.10039999999998 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722698 0.000000 3.803000 2.434800 0.000000 2.745261 2.357159 4.156783 0.000000 3.047536 4.189744 2.342543 4.885739 0.000000 2.335591 6.016578 5.846708 4.712545 4.360271 0.000000 2.424382 5.151306 4.450038 4.680343 3.020955 2.355846 0.000000 1.419569 2.474250 2.461977 2.423618 2.474191 3.674821 2.948367 0.000000 2.434452 1.375354 2.782122 1.375110 3.727921 4.708926 4.145456 1.438475 0.000000 2.557360 2.798517 1.380871 3.682586 1.394756 4.491346 3.246956 1.428035 2.417780 0.000000 4.164927 1.360919 1.357748 3.573571 3.575440 6.404932 5.184077 2.751019 2.316502 2.327687 0.000000 1.322282 4.797971 4.512970 3.864568 3.210432 1.397169 1.393024 2.422078 3.572183 3.185078 5.085092 0.000000 5.259299 2.091975 2.089145 4.444282 4.430121 7.493243 6.180396 3.845531 3.301687 3.310971 1.094816 6.162223 0.000000 3.760011 2.533847 4.723437 1.016364 5.761435 5.675197 5.647295 3.343968 2.068243 4.482348 3.881725 4.868691 4.567685 0.000000 2.327511 3.270890 4.727807 1.018765 4.988829 3.958428 4.360686 2.574392 2.058940 3.978463 4.371421 3.348599 5.321419 1.785452 0.000000 2.783911 4.813426 3.263123 5.071374 1.017883 3.655066 2.710249 2.709751 4.102007 2.099202 4.400222 2.726678 5.324604 6.018524 4.970910 0.000000 4.051906 4.674308 2.448386 5.709680 1.019560 5.319859 3.892973 3.354985 4.463367 2.052283 3.797119 4.209797 4.457578 6.522164 5.904784 1.755984 0.000000 2.478407 6.115964 6.192204 4.568310 4.855484 1.017541 3.263827 3.894253 4.763744 4.858627 6.637099 2.054228 7.731315 5.477053 3.702160 4.136212 5.820557 0.000000 3.234221 6.810499 6.601970 5.482524 5.042778 1.017414 2.585426 4.506539 5.520921 5.263982 7.183789 2.111495 8.257724 6.417077 4.716620 4.338966 5.965063 1.749893 0.000000 3.322646 6.156067 5.305934 5.656260 3.645091 2.563234 1.017233 3.945534 5.162271 4.125266 6.126551 2.112545 7.094468 6.621327 5.269392 3.208967 4.400849 3.569716 2.436891 0.000000 2.673035 4.599459 3.688112 4.576924 2.533191 3.283798 1.017927 2.666737 3.808991 2.658407 4.459164 2.082646 5.388991 5.493611 4.481604 2.575486 3.315272 4.110318 3.594480 1.743830 0.000000 C5H9N7 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 0 158.10039999999998 AuxInfo=1/0/N:11,8,9,10,12,4,5,6,7,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:21N2N2N2NNNNC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s4s8;s3s5s8;s2s3;s1s6s7;s11;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5323062 0.7361473 0.5342568 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= 4095 NPrTT= 21189 LenC2= 3889 LenP2D= 13722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.02D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -578.279645295551 -578.306778659085 -0.027133363535 -578.462323863754 -0.155545204668 -578.469672607342 -0.007348743588 -578.490983823362 -0.021311216020 -578.493115179451 -0.002131356089 -578.493284554120 -0.000169374669 -578.493293206023 -0.000008651903 -578.493297735188 -0.000004529165 -578.493370049388 -0.000072314200 -578.493370025244 0.000000024145 -578.493370217092 -0.000000191849 -578.493370256927 -0.000000039835 -578.493370266179 -0.000000009252 -578.493370266468 -0.000000000289 -578.493370266493 -0.000000000025 -578.493370266495 -0.000000000002 -578.493370266 17 5.758840329345e+02 -2.746502006276e+03 8.941621274026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.42D+02 1.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.06D+02 1.68D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 5.85D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 2.85D-04 1.66D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 4.62D-08 4.46D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 6.57D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 6.82D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.116 -0.171 119.551 -3.726 -2.122 57.868 291.740 -5.118 262.383 -10.663 -6.326 95.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.600S Tue Jul 4 21:42:54 2017 -14.02433 -14.02106 -14.00423 -13.99397 -13.97740 -13.97094 -13.96876 -10.01850 -9.96542 -9.96177 -9.93357 -9.92482 -0.91054 -0.88896 -0.84707 -0.81960 -0.80960 -0.79546 -0.75579 -0.67536 -0.59519 -0.56479 -0.55584 -0.51411 -0.51053 -0.49464 -0.48200 -0.45334 -0.44154 -0.42812 -0.41720 -0.38782 -0.37136 -0.36164 -0.35715 -0.30875 -0.27896 -0.24160 -0.23488 -0.22344 -0.21366 -0.18827 -0.17428 -0.15782 -0.02936 -0.01231 0.01141 0.03313 0.07259 0.08151 0.09379 0.09508 0.11489 0.11670 0.12591 0.13794 0.16868 0.17531 0.18351 0.19816 0.21836 0.23906 0.25106 0.25620 0.26697 0.28223 0.28997 0.29345 0.31108 0.32664 0.32927 0.35707 0.36965 0.37859 0.38948 0.40320 0.40863 0.42023 0.43338 0.43939 0.44404 0.45215 0.45594 0.48298 0.48740 0.49419 0.52094 0.53944 0.56442 0.57188 0.59233 0.61641 0.64089 0.65144 0.67083 0.67247 0.68260 0.69785 0.72333 0.75262 0.75960 0.77135 0.82175 0.84170 0.85811 0.89060 0.90326 0.91073 0.92994 0.95240 0.97393 0.98238 1.02986 1.04987 1.07736 1.07968 1.14938 1.15724 1.19766 1.28647 1.33463 1.35233 1.40563 1.45022 1.52487 1.57268 22.35080 22.42379 22.50489 22.59104 22.70888 31.41816 31.46846 31.47968 31.48279 31.55348 31.57868 31.59404 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 N N N N N N N C C C C C H H H H H H H H H -0.173388 -0.065968 -0.081227 -0.618550 -0.643169 -0.630263 -0.629388 0.004980 0.112579 0.102415 -0.378025 0.160485 0.232660 0.318256 0.333854 0.322576 0.323009 0.330881 0.301610 0.307781 0.368889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N C C C C C -0.173388 -0.065968 -0.081227 0.033561 0.002416 0.002228 0.047282 0.004980 0.112579 0.102415 -0.145365 0.160485 0.00000 2.88927842e+00 -6.16750303e-02 1.71629024e-01 1.55116430e+02 -1.70763190e-01 1.19551426e+02 -3.72629513e+00 -2.12151415e+00 5.78684751e+01 -13.4418 -7.2203 -0.0006 -0.0005 0.0002 6.5785 18.9336 77.0606 110.1158 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 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