Gaussian 09 GINC-KIMIK2031 CBGUSER 000253285 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 150.1164 0 1 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25104.inp" -scrdir="/scratch/" chk=000253285.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 4 5 7 3 4 5 6 9 11 13 14 10 15 9 10 12 16 17 18 19 20 21 22 23 1.4236 1.4434 1.4001 1.344 1.3597 1.3667 1.484 1.4272 1.5269 1.1171 1.1105 1.3651 1.0924 1.3695 1.4483 1.4912 1.0909 1.0899 1.095 1.0964 1.0997 1.0994 1.1004 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 5 3 2 1 1 2 1 1 3 4 4 4 11 11 13 1 1 10 9 9 10 5 5 8 7 7 8 6 6 6 18 18 19 8 8 8 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 7 4 5 2 6 6 3 9 9 11 13 14 13 14 14 10 15 15 10 12 12 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.065 133.5357 121.3992 110.9423 109.0219 107.3857 124.9897 127.6241 107.585 118.6051 133.8099 111.7933 108.5334 110.3742 109.6483 110.7298 105.5462 118.4978 117.2894 124.2128 120.3266 121.7626 117.9108 119.4973 117.242 123.2608 121.674 120.1834 118.1426 112.3102 111.0865 111.0417 107.7951 107.1266 107.2424 112.782 111.3917 111.3936 106.839 106.8416 107.2747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 7 7 4 4 7 7 4 4 5 5 4 3 3 2 2 1 1 1 2 2 2 1 1 3 3 4 4 4 13 13 13 14 14 14 1 1 15 15 10 10 12 12 9 9 12 12 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 2 6 2 6 3 9 3 9 10 15 10 15 5 1 6 1 9 11 13 14 11 13 14 8 16 8 16 18 19 20 18 19 20 18 19 20 8 17 8 17 5 16 5 16 7 17 7 17 21 22 23 21 22 23 0.0553 -179.7169 179.9922 0.22 -0.0805 179.9814 179.9731 0.035 -179.9641 0.0984 -0.0356 -179.9731 -0.0426 -0.0103 179.754 0.0768 -179.9984 74.0291 -164.9081 -49.6912 -105.6964 15.3665 130.5833 -0.0353 179.976 -179.9536 0.0577 -61.5711 177.6135 58.3568 178.015 57.1995 -62.0572 61.9487 -58.8667 -178.1234 0.0364 -179.9559 179.9692 -0.023 0.0366 -179.9754 -179.9767 0.0113 -0.038 179.9544 179.9747 -0.0328 0.0158 -120.1143 120.1506 -179.9971 59.8727 -59.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4225 LenP2D= 14905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.12D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00882 0.00977 0.01347 0.01428 0.01524 0.01625 0.01639 0.01823 0.01957 0.02134 0.02183 0.02246 0.04130 0.04959 0.05459 0.05501 0.05662 0.07212 0.07298 0.09717 0.12979 0.15453 0.15943 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16181 0.19115 0.21957 0.22478 0.23602 0.24589 0.24974 0.25165 0.27046 0.30021 0.30420 0.31893 0.32561 0.33466 0.33640 0.33651 0.33734 0.33824 0.33970 0.34139 0.34405 0.34544 0.34776 0.34815 0.36375 0.39467 0.39628 0.40550 0.43922 0.48661 0.49705 0.50567 0.52084 RFO step: Lambda=-6.59333064D-06. 1 2 3 0.00153257 0.00000155 0.00000000 0.00000171 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64710 2.69773 2.62958 2.67614 2.56737 2.58056 2.83160 2.69258 2.93727 2.08480 2.09531 2.61408 2.06331 2.63918 2.73971 2.86419 2.06575 2.06826 2.08925 2.08734 2.08510 2.08343 2.09109 2.09109 1.84357 2.31888 2.12064 1.90705 1.85950 1.90252 2.18129 2.19914 1.91214 2.07808 2.29296 1.98167 1.86180 1.92392 1.91008 1.91503 1.86720 2.07558 2.04941 2.15819 2.07047 2.12880 2.08392 2.09646 2.05890 2.12783 2.12513 2.06772 2.09034 1.95490 1.92441 1.92548 1.88351 1.88280 1.89084 1.94532 1.93967 1.93940 1.88392 1.88386 1.86861 -0.00147 -3.12110 -3.12770 0.03585 0.00157 -3.13525 3.12996 -0.00686 3.12860 -0.00973 0.00436 -3.13397 0.00014 0.00086 3.12022 -0.00107 3.13497 1.28701 -2.89084 -0.86963 -1.82892 0.27641 2.29763 0.00377 -3.13961 -3.13183 0.00797 -1.06175 3.12369 1.03583 -3.13965 1.04579 -1.04206 1.09974 -0.99801 -3.08587 0.00117 -3.14045 3.13928 -0.00234 0.00149 -3.13824 -3.14130 0.00216 -0.00409 3.13752 3.13866 -0.00291 -0.00019 -2.10244 2.10180 3.14020 1.03795 -1.04099 0.00073 -0.00011 0.00019 -0.00024 -0.00052 -0.00031 -0.00026 0.00042 -0.00030 0.00005 -0.00001 -0.00036 0.00002 -0.00062 0.00019 -0.00023 0.00000 -0.00003 -0.00005 -0.00002 0.00005 0.00005 0.00000 0.00001 -0.00035 0.00025 0.00010 -0.00044 0.00060 0.00034 -0.00026 -0.00008 -0.00017 -0.00020 0.00037 -0.00017 0.00004 0.00002 0.00008 0.00011 -0.00008 -0.00001 -0.00012 0.00013 0.00019 0.00008 -0.00027 0.00001 -0.00017 0.00016 -0.00008 0.00023 -0.00015 0.00001 0.00015 0.00003 -0.00006 -0.00004 -0.00011 0.00014 0.00006 0.00007 -0.00012 -0.00012 -0.00005 0.00008 0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00009 -0.00011 -0.00007 -0.00004 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00007 -0.00016 -0.00113 0.00023 0.00023 -0.00002 -0.00019 -0.00001 -0.00011 0.00001 0.00014 0.00002 0.00021 0.00008 0.00010 0.00008 0.00005 0.00018 0.00012 0.00012 0.00011 0.00011 0.00011 -0.00002 0.00001 0.00001 -0.00009 0.00041 -0.00001 -0.00026 0.00027 -0.00033 0.00007 0.00026 0.00025 -0.00010 -0.00016 0.00002 0.00001 -0.00004 0.00002 -0.00013 0.00010 -0.00013 0.00017 -0.00004 0.00005 -0.00004 0.00000 -0.00001 0.00010 -0.00009 -0.00001 0.00000 -0.00005 -0.00002 0.00005 0.00003 -0.00005 -0.00003 -0.00001 0.00004 0.00005 0.00000 0.00033 0.00019 0.00024 0.00010 -0.00013 -0.00012 -0.00005 -0.00004 0.00016 0.00018 0.00006 0.00008 0.00033 -0.00041 -0.00028 -0.00011 -0.00012 0.00016 0.00027 0.00009 0.00000 0.00011 -0.00007 -0.00003 0.00000 -0.00002 0.00001 -0.00022 -0.00018 -0.00019 -0.00027 -0.00023 -0.00024 -0.00024 -0.00021 -0.00021 -0.00001 -0.00006 -0.00002 -0.00007 0.00008 0.00005 0.00005 0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00004 0.00003 0.00006 0.00001 0.00000 0.00003 0.00211 0.00023 0.00076 0.00027 -0.00121 -0.00091 -0.00079 0.00133 -0.00107 0.00038 -0.00002 -0.00098 0.00005 -0.00165 0.00033 -0.00087 -0.00016 -0.00018 -0.00048 -0.00027 -0.00008 -0.00004 -0.00019 -0.00017 -0.00105 0.00071 0.00036 -0.00141 0.00161 0.00117 -0.00069 -0.00046 -0.00033 -0.00082 0.00115 -0.00115 0.00037 0.00027 0.00058 0.00079 -0.00087 0.00000 -0.00064 0.00064 0.00088 0.00018 -0.00107 -0.00003 -0.00107 0.00110 -0.00039 0.00140 -0.00101 0.00018 0.00118 0.00020 -0.00012 -0.00057 -0.00096 0.00099 0.00054 0.00058 -0.00100 -0.00101 -0.00024 0.00143 0.00046 -0.00007 -0.00105 -0.00079 -0.00086 0.00051 0.00044 0.00138 0.00101 -0.00032 -0.00068 0.00104 -0.00156 -0.00058 -0.00013 -0.00005 -0.00029 -0.00001 -0.00069 -0.00144 -0.00117 -0.00185 -0.00027 -0.00004 -0.00035 -0.00013 -0.00053 -0.00131 -0.00100 -0.00066 -0.00144 -0.00112 -0.00040 -0.00118 -0.00087 0.00003 -0.00010 0.00042 0.00029 -0.00001 -0.00024 0.00005 -0.00017 0.00013 0.00026 0.00007 0.00020 -0.00018 0.00005 -0.00039 -0.00012 0.00011 -0.00033 0.00202 0.00016 0.00060 -0.00086 -0.00098 -0.00069 -0.00082 0.00114 -0.00108 0.00027 -0.00001 -0.00084 0.00007 -0.00144 0.00041 -0.00078 -0.00007 -0.00013 -0.00030 -0.00015 0.00005 0.00008 -0.00008 -0.00006 -0.00107 0.00072 0.00036 -0.00149 0.00203 0.00118 -0.00096 -0.00020 -0.00065 -0.00076 0.00141 -0.00089 0.00027 0.00011 0.00060 0.00080 -0.00091 0.00002 -0.00077 0.00075 0.00075 0.00036 -0.00111 0.00002 -0.00111 0.00109 -0.00040 0.00150 -0.00110 0.00017 0.00118 0.00015 -0.00014 -0.00052 -0.00092 0.00094 0.00051 0.00057 -0.00095 -0.00096 -0.00023 0.00176 0.00065 0.00016 -0.00095 -0.00091 -0.00098 0.00047 0.00040 0.00154 0.00119 -0.00026 -0.00061 0.00137 -0.00197 -0.00086 -0.00024 -0.00017 -0.00013 0.00026 -0.00060 -0.00144 -0.00105 -0.00192 -0.00030 -0.00004 -0.00038 -0.00012 -0.00075 -0.00149 -0.00119 -0.00093 -0.00167 -0.00137 -0.00064 -0.00139 -0.00108 0.00002 -0.00015 0.00040 0.00022 0.00007 -0.00019 0.00010 -0.00016 0.00007 0.00024 0.00004 0.00021 -0.00014 0.00008 -0.00034 -0.00011 0.00011 -0.00030 2.64913 2.69789 2.63018 2.67528 2.56639 2.57987 2.83078 2.69372 2.93619 2.08507 2.09530 2.61324 2.06338 2.63774 2.74013 2.86341 2.06567 2.06813 2.08895 2.08719 2.08515 2.08351 2.09101 2.09103 1.84250 2.31961 2.12100 1.90556 1.86153 1.90370 2.18033 2.19895 1.91149 2.07732 2.29437 1.98078 1.86207 1.92403 1.91068 1.91583 1.86629 2.07560 2.04864 2.15893 2.07122 2.12915 2.08281 2.09648 2.05779 2.12892 2.12473 2.06922 2.08924 1.95508 1.92559 1.92563 1.88337 1.88229 1.88992 1.94626 1.94018 1.93996 1.88296 1.88291 1.86838 0.00029 -3.12045 -3.12753 0.03491 0.00066 -3.13623 3.13042 -0.00647 3.13014 -0.00854 0.00410 -3.13458 0.00150 -0.00111 3.11936 -0.00131 3.13480 1.28688 -2.89058 -0.87023 -1.83036 0.27536 2.29571 0.00348 -3.13965 -3.13220 0.00785 -1.06250 3.12220 1.03465 -3.14057 1.04412 -1.04343 1.09909 -0.99939 -3.08695 0.00119 -3.14060 3.13967 -0.00212 0.00156 -3.13843 -3.14119 0.00200 -0.00402 3.13777 3.13869 -0.00270 -0.00034 -2.10236 2.10147 3.14009 1.03807 -1.04129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000734 0.000174 0.007301 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.449816e-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 R23 R24 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 4 5 7 3 4 5 6 9 11 13 14 10 15 9 10 12 16 17 18 19 20 21 22 23 1.4008 1.4276 1.3915 1.4162 1.3586 1.3656 1.4984 1.4249 1.5543 1.1032 1.1088 1.3833 1.0919 1.3966 1.4498 1.5157 1.0931 1.0945 1.1056 1.1046 1.1034 1.1025 1.1066 1.1066 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 5 3 2 1 1 2 1 1 3 4 4 4 11 11 13 1 1 10 9 9 10 5 5 8 7 7 8 6 6 6 18 18 19 8 8 8 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 7 4 5 2 6 6 3 9 9 11 13 14 13 14 14 10 15 15 10 12 12 8 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.6288 132.8622 121.5035 109.2656 106.5415 109.0066 124.9785 126.0017 109.5575 119.065 131.3769 113.5416 106.6734 110.2327 109.4392 109.7233 106.9824 118.9221 117.4225 123.655 118.6291 121.9711 119.3997 120.1183 117.9661 121.9154 121.7608 118.4716 119.7676 112.0077 110.2607 110.322 107.917 107.8766 108.3373 111.4584 111.1347 111.1192 107.9405 107.9374 107.0636 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 7 7 4 4 7 7 4 4 5 5 4 3 3 2 2 1 1 1 2 2 2 1 1 3 3 4 4 4 13 13 13 14 14 14 1 1 15 15 10 10 12 12 9 9 12 12 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 5 5 5 5 7 7 7 7 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 2 6 2 6 3 9 3 9 10 15 10 15 5 1 6 1 9 11 13 14 11 13 14 8 16 8 16 18 19 20 18 19 20 18 19 20 8 17 8 17 5 16 5 16 7 17 7 17 21 22 23 21 22 -0.0841 -178.8261 -179.2038 2.0542 0.0901 -179.6365 179.3332 -0.3933 179.2554 -0.5577 0.2497 -179.5633 0.0078 0.0493 178.7752 -0.0611 179.6204 73.7403 -165.6329 -49.826 -104.7893 15.8374 131.6443 0.2162 -179.8865 -179.4404 0.4569 -60.8338 178.9743 59.3489 -179.8885 59.9196 -59.7058 63.0102 -57.1817 -176.8071 0.0668 -179.9346 179.8674 -0.134 0.0851 -179.808 -179.9831 0.1238 -0.2345 179.7669 179.8319 -0.1667 -0.0111 -120.461 120.4244 179.9202 59.4703 -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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243275 0.000000 2.267827 1.344039 0.000000 1.423638 1.359687 2.227458 0.000000 1.443372 2.207169 1.366669 2.275574 0.000000 2.579139 2.552379 3.667241 1.484003 3.718994 0.000000 1.400060 3.627101 3.595139 2.594752 2.479750 3.245200 0.000000 2.793586 4.563097 3.746044 4.184612 2.416055 5.338015 2.457103 0.000000 2.468346 3.618286 2.570063 3.624683 1.427199 4.996497 2.856688 1.369530 0.000000 2.376431 4.555094 4.140963 3.764796 2.803560 4.590994 1.365093 1.448310 2.444640 0.000000 3.268271 3.506558 4.514309 2.493255 4.445676 1.526934 3.631158 5.791375 5.600672 4.922126 0.000000 4.282673 5.996226 5.059227 5.675575 3.803219 6.811277 3.787566 1.491234 2.499903 2.518598 7.200677 0.000000 3.452396 2.684441 3.980660 2.122290 4.365713 1.117119 4.290078 6.241226 5.734736 5.611455 2.174074 7.728331 0.000000 2.844811 3.315987 4.290834 2.140776 4.122447 1.110486 3.146866 5.402315 5.261730 4.481044 2.182909 6.821476 1.773727 0.000000 2.134443 4.137150 4.400200 2.882159 3.448207 2.997669 1.092373 3.473990 3.948015 2.175696 3.198667 4.693397 4.088868 2.671122 0.000000 3.443347 4.129296 2.872720 4.431479 2.156953 5.872103 3.946855 2.169007 1.090934 3.458485 6.506342 2.775723 6.505251 6.207214 5.037496 0.000000 3.373708 5.595271 5.230117 4.702229 3.892805 5.335215 2.132469 2.185076 3.411211 1.089902 5.529604 2.684231 6.398346 5.086393 2.527566 4.341511 0.000000 3.072353 3.947467 4.703925 2.795293 4.326280 2.190863 3.054835 5.235326 5.270532 4.240747 1.094964 6.557291 3.104423 2.563338 2.529016 6.240635 4.719154 0.000000 4.269956 4.435863 5.533100 3.445953 5.499477 2.176766 4.499817 6.778241 6.653953 5.801783 1.096419 8.167434 2.502730 2.526521 3.875339 7.578383 6.300766 1.770561 0.000000 3.614786 3.404975 4.391963 2.753633 4.528383 2.178650 4.201279 6.070947 5.713489 5.399077 1.099654 7.470706 2.535006 3.101806 3.981944 6.506997 6.091429 1.765602 1.768089 0.000000 4.854823 6.260161 5.154819 6.169658 4.065070 7.432289 4.619263 2.168480 2.642196 3.463206 7.884524 1.099448 8.270161 7.533670 5.603610 2.457484 3.764350 7.321585 8.899060 8.050275 0.000000 4.774557 6.582103 5.712350 6.170580 4.442512 7.216249 4.121117 2.152138 3.230064 2.824731 7.705584 1.100397 8.136212 7.062883 4.913341 3.540490 2.724225 7.055506 8.611273 8.103137 1.766520 0.000000 4.774474 6.582008 5.712615 6.170238 4.442465 7.214370 4.120868 2.152149 3.230275 2.824680 7.382801 1.100381 8.194563 7.256700 4.913274 3.540922 2.724476 6.621928 8.322898 7.617008 1.766537 1.772243 0.000000 1.9772993 0.6508955 0.5116169 -9.96222 -9.93654 -9.92899 -9.92498 -9.91981 -9.90404 -9.89488 -0.98715 -0.87797 -0.78484 -0.74699 -0.71859 -0.69294 -0.65424 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31.42861 31.51166 31.58081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08324 -14.01108 -14.00363 -9.96890 -9.96823 -9.96222 -9.93654 -9.92899 -9.92498 -9.91981 -9.90404 -9.89488 -0.98715 -0.87797 -0.78484 -0.74699 -0.71859 -0.69294 -0.65424 -0.60623 -0.59178 -0.55651 -0.54639 -0.48014 -0.46759 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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 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|22 H 1S|2S|23 H 1S|2S 1.15927 0.83094 0.83729 0.72618 1.00202 0.99702 1.07534 0.12587 0.12946 0.41046 1.15998 0.83003 0.90686 0.79962 1.01984 0.97937 0.85897 0.16002 0.11890 0.27467 1.15995 0.83004 0.90440 0.79258 0.83889 1.12542 0.90070 -0.03075 0.29141 0.29085 1.17440 0.81407 0.77609 0.27518 0.81209 0.87556 0.86226 -0.05920 0.01097 0.22506 1.17444 0.81395 0.78354 0.27964 0.93016 0.77599 0.84966 -0.08180 0.08138 0.21650 1.17420 0.81427 0.72048 0.66249 0.89563 0.90655 0.89661 0.16829 0.14728 0.10311 1.17434 0.81421 0.76068 0.45801 0.94240 0.84953 0.81308 0.05845 0.10012 0.22447 1.17438 0.81407 0.76028 0.34080 0.91285 0.91474 0.76625 -0.13561 -0.20889 0.21210 1.17431 0.81400 0.74854 0.57031 0.90356 0.95775 0.78368 0.15890 0.13793 0.22359 1.17432 0.81404 0.74806 0.55543 0.91916 0.93379 0.78734 0.01257 0.13346 0.24193 1.17422 0.81437 0.72740 0.67799 0.92494 0.91606 0.87992 0.21453 0.21252 0.14354 1.17416 0.81431 0.72399 0.72937 0.87893 0.94200 0.92923 0.14086 0.25654 0.21940 0.50250 0.24343 0.51004 0.27774 0.51309 0.23430 0.51091 0.22248 0.51448 0.25029 0.51692 0.26674 0.51393 0.25688 0.51069 0.24379 0.51176 0.25303 0.50946 0.25517 0.50953 0.25514 2.4993 5.9321 0.0218 6.4371 -60.5488 -77.5890 -72.7352 -7.8673 -1.0346 1.3886 9.7422 -7.2979 -2.4442 -7.8673 -1.0346 1.3886 22.3009 26.0746 -0.7198 22.0947 12.9726 -1.6929 -2.6950 -4.5651 -0.0499 -1.2968 -2024.8693 -755.9509 -150.2779 -15.0139 1.0201 -9.7018 26.3909 13.9486 19.5643 -474.6115 -387.5251 -147.5714 13.0095 2.4791 10.0208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246681 0.000000 2.282089 1.416151 0.000000 1.400788 1.358594 2.262938 0.000000 1.427576 2.229673 1.365572 2.253364 0.000000 2.571769 2.546425 3.717909 1.498416 3.710159 0.000000 1.391514 3.618491 3.596976 2.559370 2.459750 3.213318 0.000000 2.819447 4.613963 3.762391 4.191338 2.444939 5.349583 2.475227 0.000000 2.458557 3.638169 2.543087 3.600928 1.424852 4.984814 2.847530 1.396592 0.000000 2.389915 4.578377 4.151663 3.753246 2.806504 4.581186 1.383310 1.449794 2.447992 0.000000 3.312354 3.542869 4.604214 2.553767 4.482784 1.554338 3.651674 5.845831 5.634738 4.957484 0.000000 4.334046 6.067544 5.083957 5.706284 3.851430 6.849146 3.843316 1.515663 2.547415 2.560574 7.280618 0.000000 3.411481 2.630700 3.995360 2.100228 4.323036 1.103227 4.234358 6.225828 5.690533 5.577697 2.185055 7.738412 0.000000 2.840381 3.315870 4.342149 2.150307 4.114769 1.108790 3.109863 5.406345 5.249826 4.461728 2.192857 6.852977 1.777946 0.000000 2.127891 4.119218 4.408496 2.847834 3.428035 2.954561 1.091857 3.486714 3.938375 2.186269 3.205780 4.745599 4.030009 2.615053 0.000000 3.438145 4.159950 2.840767 4.417172 2.164722 5.870435 3.940048 2.181663 1.093148 3.459234 6.547910 2.799999 6.471080 6.205626 5.030278 0.000000 3.376236 5.607657 5.243728 4.673559 3.900967 5.294132 2.134233 2.208030 3.438403 1.094479 5.527297 2.762173 6.338052 5.028299 2.510737 4.370509 0.000000 3.129030 3.993231 4.791090 2.855770 4.367547 2.219505 3.093396 5.290172 5.308078 4.283300 1.105586 6.636882 3.117959 2.580279 2.560724 6.282268 4.722019 0.000000 4.305521 4.466726 5.623130 3.497889 5.531773 2.196619 4.510860 6.824827 6.683769 5.826979 1.104573 8.240921 2.526631 2.516286 3.871090 7.617836 6.282879 1.787114 0.000000 3.668699 3.444643 4.489621 2.817775 4.581373 2.196515 4.239069 6.150317 5.767119 5.458513 1.103387 7.575538 2.525582 3.108166 4.006490 6.567938 6.120743 1.785698 1.790090 0.000000 4.874681 6.300824 5.138672 6.170091 4.084132 7.443810 4.648355 2.176088 2.663202 3.487236 7.940142 1.102505 8.250525 7.543109 5.632850 2.457819 3.835359 7.378449 8.951092 8.128540 0.000000 4.830937 6.654067 5.741872 6.203876 4.492899 7.257709 4.183023 2.175120 3.279196 2.869474 7.789050 1.106557 8.151078 7.098902 4.971717 3.569801 2.805162 7.141096 8.683303 8.209707 1.786495 0.000000 4.828700 6.657005 5.744422 6.204771 4.492397 7.252082 4.182151 2.174926 3.278819 2.870424 7.460091 1.106557 8.206428 7.284875 4.972164 3.570350 2.808828 6.695999 8.397317 7.723140 1.786461 1.779758 0.000000 1.9501804 0.6436752 0.5058227 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= 140 140 140 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4221 LenP2D= 14879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.11D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.878573355811 -512.902102990983 -0.023529635172 -513.040311816199 -0.138208825216 -513.048387758381 -0.008075942182 -513.093608179637 -0.045220421256 -513.096746762885 -0.003138583248 -513.097165956106 -0.000419193221 -513.097190609975 -0.000024653869 -513.097197597844 -0.000006987869 -513.097255705356 -0.000058107512 -513.097255837089 -0.000000131733 -513.097255858909 -0.000000021820 -513.097255952544 -0.000000093636 -513.097255961840 -0.000000009295 -513.097255962694 -0.000000000854 -513.097255962733 -0.000000000040 -513.097255962739 -0.000000000006 -513.097255962745 -0.000000000006 -513.097255963 18 5.109181532266e+02 -2.526744010899e+03 8.355756553777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83303415e-01 2.33386835e+00 8.58964919e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006454522 -0.003695624 -0.000250795 -0.040189471 0.014894005 0.005933917 0.042439773 -0.022074252 -0.006620821 0.021050784 -0.001215600 0.002305710 -0.008790948 0.011681811 0.001667181 -0.008282049 -0.004337123 0.011363362 -0.019004511 -0.005204970 0.001775596 0.005309015 0.015971322 0.000590979 -0.018950492 -0.019979464 0.000600199 0.012832491 -0.002453636 -0.001335040 -0.006193394 0.004093980 -0.008422135 0.013159733 -0.001169065 -0.001487804 0.008002604 0.001672243 -0.003080988 0.000483509 0.000365552 -0.001312743 -0.000076024 -0.000204999 0.000141716 0.002024829 -0.000535212 -0.000257396 -0.000559203 0.003678673 0.000332775 0.005214246 0.004250243 -0.001798031 -0.004028381 0.003988935 0.001154335 -0.000298236 -0.002898454 -0.001279362 -0.000486554 -0.003057758 -0.000164875 0.001685003 0.002907775 0.002878893 0.001111799 0.003321619 -0.002734672 0.042439773 0.010278548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.102986618662 -513.103276950233 -0.000290331572 -513.103263723170 0.000013227063 -513.103282996090 -0.000019272920 -513.103283898248 -0.000000902158 -513.103342665691 -0.000058767444 -513.103342859741 -0.000000194050 -513.103342785203 0.000000074538 -513.103342899545 -0.000000114341 -513.103342902907 -0.000000003363 -513.103342903384 -0.000000000477 -513.103342903425 -0.000000000042 -513.103342903426 -0.000000000001 -513.103342903 13 5.106381740309e+02 -2.519433924772e+03 8.320827516337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.085803 -14.013270 -14.005854 -9.970316 -9.969805 -9.964985 -9.941758 -9.931631 -9.926977 -9.921449 -9.908536 -9.899795 -0.981531 -0.870261 -0.784019 -0.746334 -0.713051 -0.691695 -0.653474 -0.605299 -0.594109 -0.561117 -0.545112 -0.479799 -0.459379 -0.440814 -0.431772 -0.430511 -0.406302 -0.397372 -0.386403 -0.369619 -0.353981 -0.347855 -0.339269 -0.325678 -0.318125 -0.312775 -0.285256 -0.247941 -0.242724 -0.199696 -0.196186 -0.079875 -0.043966 -0.001372 0.062696 0.068316 0.084577 0.086423 0.094310 0.105842 0.115324 0.129125 0.132653 0.145214 0.149249 0.153491 0.164852 0.166008 0.166277 0.175334 0.184361 0.200986 0.214454 0.226568 0.231960 0.245538 0.250968 0.260264 0.264180 0.272351 0.293261 0.309499 0.313596 0.320098 0.325150 0.333574 0.335651 0.362550 0.367578 0.373421 0.387125 0.395003 0.403759 0.411378 0.419929 0.433593 0.453967 0.466147 0.485468 0.494414 0.508980 0.520100 0.535781 0.567291 0.583329 0.603440 0.618967 0.644297 0.666038 0.683682 0.703624 0.733755 0.773761 0.797823 0.855546 0.885027 0.891842 0.916577 0.937650 0.960064 0.996301 1.006485 1.017714 1.031292 1.052700 1.074879 1.083037 1.091971 1.110685 1.143363 1.177544 1.252457 1.285747 1.326010 1.343339 1.378888 1.464380 1.507806 22.318669 22.451051 22.493339 22.542107 22.593860 22.618805 22.639969 22.669631 22.721756 31.434884 31.523083 31.554014 22.043404 22.047423 22.047442 15.955818 15.953046 15.954179 15.956960 15.954433 15.953755 15.957399 15.956099 15.957715 1.818791 2.008640 1.681181 1.729863 1.696320 1.604227 1.596985 1.673686 1.503498 1.647019 1.496155 1.438784 1.579594 1.275478 1.208185 1.195665 1.238790 1.098808 0.970684 1.205660 1.253684 1.426943 1.238291 1.281835 1.144957 1.286182 1.266520 1.862173 1.476756 2.182369 1.493692 1.578342 1.698399 1.981600 1.273039 1.673574 1.227770 1.502018 1.119854 1.284585 1.875446 1.210688 1.358001 1.176692 1.040791 1.439610 1.470062 1.184004 1.079341 1.161336 1.234063 1.348642 1.302217 2.193777 1.383807 1.457515 1.671224 1.464077 1.414289 1.437437 1.497198 1.674775 1.308296 1.542428 1.433125 2.034837 1.727907 1.967167 2.166582 1.965206 1.911209 2.187418 2.070676 2.071580 2.282068 1.665066 1.952543 2.265080 2.784371 2.370340 1.497579 2.283425 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 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|22 H 1S|2S|23 H 1S|2S 1.15923 0.83094 0.83975 0.70468 1.00879 1.00399 1.08245 0.10705 0.11760 0.40439 1.16011 0.82992 0.91278 0.83042 0.99222 0.96633 0.85170 0.18493 0.12235 0.28356 1.16010 0.82991 0.91210 0.82570 0.81618 1.09933 0.89753 -0.00346 0.28739 0.29907 1.17438 0.81408 0.77646 0.27006 0.81943 0.88213 0.85601 -0.05386 -0.00359 0.22109 1.17441 0.81396 0.78380 0.25941 0.93037 0.78922 0.84829 -0.08029 0.07293 0.21695 1.17422 0.81426 0.72076 0.66796 0.89360 0.90425 0.89122 0.16802 0.14497 0.10962 1.17434 0.81423 0.76069 0.45864 0.93965 0.84979 0.81263 0.06174 0.10039 0.22790 1.17443 0.81409 0.75909 0.37156 0.90339 0.90628 0.75816 -0.12887 -0.20182 0.21599 1.17433 0.81402 0.74825 0.57999 0.90232 0.94995 0.77896 0.15693 0.13480 0.22886 1.17434 0.81407 0.74721 0.56598 0.90987 0.93332 0.78523 0.01459 0.13266 0.24561 1.17426 0.81439 0.72617 0.68872 0.91750 0.90983 0.87284 0.21162 0.21139 0.14760 1.17419 0.81433 0.72330 0.73472 0.86676 0.93980 0.92608 0.14227 0.25102 0.21906 0.50793 0.23424 0.51088 0.27858 0.51317 0.23391 0.50995 0.22723 0.51258 0.25496 0.51249 0.27475 0.51054 0.26291 0.50917 0.24736 0.51029 0.25631 0.50689 0.25917 0.50693 0.25914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C H H H H H H H H H H H -0.258874 -0.134314 -0.123853 0.243800 0.190958 -0.488876 -0.199994 0.427697 -0.468423 -0.322896 -0.674310 -0.791529 0.257825 0.210547 0.252916 0.262822 0.232467 0.212757 0.226557 0.243463 0.233399 0.233936 0.233925 0.00000 9.79568371e-01 2.38217210e+00 4.66582408e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4898 6.0549 0.0012 6.5468 -60.5606 -77.9011 -73.0157 -8.0022 -0.9475 1.5161 9.9319 -7.4086 -2.5232 -8.0022 -0.9475 1.5161 23.3132 28.3861 -1.1741 21.8475 13.8922 -2.3070 -2.7444 -4.0968 -0.3023 -1.4483 -2047.9252 -767.1598 -152.9193 -13.0847 0.8604 -8.1851 28.9701 12.6000 21.3407 -478.8996 -393.1793 -150.0403 14.2816 2.0566 11.0920 0 -513.1033429 8.796E-9 3.455E-4 7.3841002,-5.508148,-1.8759521,-5.9494618,-0.7044694,1.1271678 C01 [X(C9H11N3)] 0.9795684 2.3821721 0.0004666 @ 0.000635702 0.000503634 0.000151143 -0.000203092 0.000062800 0.000300115 -0.000226898 0.000978040 -0.000061454 -0.000540256 -0.001019109 -0.000337453 -0.000472317 -0.000813970 -0.000031035 0.000181425 0.000107724 -0.000377949 0.000645334 0.000124918 -0.000038645 -0.000146781 -0.000823495 -0.000051786 0.000928181 0.000881627 -0.000015675 -0.000503487 0.000392106 0.000078844 0.000204617 -0.000126430 0.000427479 -0.000522718 0.000163374 0.000063272 -0.000025006 0.000000920 0.000100318 -0.000027123 -0.000081889 0.000063104 -0.000113770 -0.000050543 0.000001477 -0.000138972 -0.000076364 0.000007348 0.000147920 -0.000106311 -0.000037918 -0.000054792 -0.000035449 -0.000011568 -0.000014037 -0.000023567 -0.000126924 -0.000038305 0.000005416 -0.000058468 0.000137514 0.000011894 -0.000013372 0.000069229 -0.000037406 -0.000013545 0.000077633 -0.000037921 -0.000017307 150.1164 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000253285 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15103.inp" -scrdir="/scratch/" chk=000253285-Freq.chk nprocshared=4 mem=3GB #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 000253285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001076 0.000345 0.018110 0.006189 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.390228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.6096631140 142 332 142 43 43 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246682 0.000000 2.282089 1.416152 0.000000 1.400787 1.358595 2.262938 0.000000 1.427576 2.229673 1.365571 2.253363 0.000000 2.571769 2.546425 3.717909 1.498416 3.710158 0.000000 1.391515 3.618492 3.596977 2.559370 2.459750 3.213318 0.000000 2.819447 4.613963 3.762391 4.191337 2.444939 5.349582 2.475227 0.000000 2.458556 3.638170 2.543087 3.600927 1.424853 4.984813 2.847530 1.396592 0.000000 2.389916 4.578378 4.151663 3.753246 2.806504 4.581186 1.383310 1.449795 2.447992 0.000000 3.312354 3.542869 4.604214 2.553767 4.482783 1.554339 3.651674 5.845831 5.634738 4.957484 0.000000 4.334046 6.067544 5.083957 5.706283 3.851431 6.849145 3.843316 1.515663 2.547415 2.560574 7.280618 0.000000 3.411481 2.630701 3.995360 2.100228 4.323035 1.103227 4.234358 6.225828 5.690533 5.577698 2.185054 7.738412 0.000000 2.840382 3.315870 4.342149 2.150307 4.114769 1.108790 3.109864 5.406345 5.249826 4.461728 2.192857 6.852978 1.777946 0.000000 2.127891 4.119218 4.408496 2.847834 3.428035 2.954561 1.091857 3.486714 3.938375 2.186269 3.205780 4.745599 4.030009 2.615054 0.000000 3.438146 4.159951 2.840766 4.417172 2.164723 5.870434 3.940049 2.181663 1.093148 3.459234 6.547910 2.799999 6.471081 6.205627 5.030278 0.000000 3.376236 5.607658 5.243727 4.673559 3.900967 5.294132 2.134233 2.208030 3.438402 1.094478 5.527297 2.762173 6.338052 5.028300 2.510737 4.370509 0.000000 3.129030 3.993232 4.791090 2.855771 4.367547 2.219506 3.093397 5.290173 5.308078 4.283300 1.105586 6.636882 3.117959 2.580279 2.560724 6.282268 4.722020 0.000000 4.305522 4.466727 5.623130 3.497890 5.531773 2.196620 4.510860 6.824827 6.683770 5.826979 1.104573 8.240921 2.526631 2.516286 3.871091 7.617837 6.282880 1.787114 0.000000 3.668699 3.444643 4.489621 2.817775 4.581373 2.196516 4.239069 6.150317 5.767119 5.458513 1.103387 7.575538 2.525582 3.108166 4.006490 6.567938 6.120743 1.785698 1.790090 0.000000 4.874680 6.300824 5.138671 6.170091 4.084132 7.443809 4.648355 2.176087 2.663202 3.487235 7.940141 1.102504 8.250525 7.543109 5.632849 2.457818 3.835358 7.378449 8.951092 8.128539 0.000000 4.830938 6.654068 5.741872 6.203876 4.492900 7.257709 4.183023 2.175120 3.279196 2.869475 7.789050 1.106558 8.151078 7.098903 4.971718 3.569801 2.805162 7.141097 8.683304 8.209707 1.786495 0.000000 4.828700 6.657005 5.744421 6.204771 4.492398 7.252081 4.182151 2.174926 3.278819 2.870424 7.460090 1.106558 8.206428 7.284876 4.972164 3.570350 2.808828 6.695999 8.397317 7.723139 1.786461 1.779759 0.000000 C9H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,6,10,7,9,8,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2C3C3CC3C3C3C3CCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s1;;s5s8;s7s8;s6;s8;s6;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9501803 0.6436752 0.5058228 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= 4465 NPrTT= 22863 LenC2= 4221 LenP2D= 14879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.11D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.896941985930 -512.918406200746 -0.021464214816 -513.042472372175 -0.124066171429 -513.047718159261 -0.005245787086 -513.098832152938 -0.051113993678 -513.102645873302 -0.003813720363 -513.103157023733 -0.000511150431 -513.103184635026 -0.000027611293 -513.103190317609 -0.000005682583 -513.103327617018 -0.000137299409 -513.103327728031 -0.000000111012 -513.103327796805 -0.000000068774 -513.103327882775 -0.000000085970 -513.103327891993 -0.000000009218 -513.103327893010 -0.000000001016 -513.103327893096 -0.000000000086 -513.103327893117 -0.000000000021 -513.103327893111 0.000000000006 -513.103327893 18 5.106382704922e+02 -2.519434206842e+03 8.320829453429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.49D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.24D+02 1.87D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 4.94D-01 8.48D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 2.19D-04 1.53D-03. 41 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 1.66D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 9.81D-13 8.62D-08. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 3.56D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.676 -9.132 120.240 4.469 5.166 64.456 308.180 -42.457 279.430 13.012 20.836 102.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.500S 2018-02-15T06:40:06.000+01:00 -14.08580 -14.01327 -14.00585 -9.97031 -9.96981 -9.96499 -9.94175 -9.93162 -9.92697 -9.92145 -9.90853 -9.89979 -0.98153 -0.87026 -0.78402 -0.74633 -0.71305 -0.69169 -0.65347 -0.60530 -0.59411 -0.56112 -0.54511 -0.47980 -0.45938 -0.44081 -0.43177 -0.43051 -0.40630 -0.39737 -0.38640 -0.36962 -0.35398 -0.34785 -0.33927 -0.32568 -0.31812 -0.31277 -0.28525 -0.24794 -0.24272 -0.19970 -0.19618 -0.07987 -0.04396 -0.00137 0.06270 0.06832 0.08458 0.08643 0.09432 0.10584 0.11533 0.12913 0.13266 0.14521 0.14926 0.15349 0.16485 0.16602 0.16628 0.17534 0.18436 0.20100 0.21445 0.22657 0.23198 0.24555 0.25098 0.26027 0.26418 0.27235 0.29329 0.30951 0.31361 0.32011 0.32516 0.33359 0.33569 0.36255 0.36759 0.37346 0.38710 0.39501 0.40376 0.41139 0.41993 0.43361 0.45398 0.46615 0.48547 0.49443 0.50896 0.52011 0.53580 0.56728 0.58334 0.60344 0.61899 0.64431 0.66603 0.68365 0.70362 0.73379 0.77375 0.79784 0.85554 0.88503 0.89185 0.91659 0.93765 0.96007 0.99631 1.00647 1.01771 1.03128 1.05270 1.07488 1.08304 1.09197 1.11069 1.14336 1.17754 1.25246 1.28575 1.32601 1.34334 1.37889 1.46439 1.50782 22.31868 22.45105 22.49334 22.54211 22.59386 22.61881 22.63997 22.66964 22.72176 31.43488 31.52308 31.55401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C H H H H H H H H H H H -0.259024 -0.134277 -0.123857 0.243818 0.190980 -0.488987 -0.199822 0.427804 -0.468521 -0.322900 -0.674185 -0.791525 0.257844 0.210574 0.252872 0.262836 0.232443 0.212717 0.226537 0.243442 0.233394 0.233924 0.233915 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 C C C C C C C C C -0.259024 -0.134277 -0.123857 0.243818 0.190980 -0.020570 0.053050 0.427804 -0.205685 -0.090457 0.008510 -0.090292 0.00000 8.90982391e-01 -2.40937497e+00 -1.88308528e-01 1.66676396e+02 -9.13238503e+00 1.20240471e+02 4.46863923e+00 5.16622087e+00 6.44559002e+01 -9.1016 -0.0005 0.0004 0.0006 6.2325 13.0997 76.2363 82.9357 98.4917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.1775 82.9285 98.4692 152.1605 173.9295 214.4054 245.3828 295.9370 325.4183 412.8606 429.7950 451.7629 478.4411 601.9602 612.5681 637.2791 682.5514 741.7571 750.4623 778.0226 784.4717 827.1494 886.6494 921.4197 931.8008 957.2860 978.0319 1010.8996 1039.4300 1047.5310 1064.3807 1078.8634 1158.2175 1160.6968 1224.7117 1262.4449 1289.1355 1303.2507 1314.6217 1369.6644 1390.2990 1400.2306 1448.0803 1456.4921 1462.4886 1466.3349 1470.2001 1476.7177 1488.4718 1496.8832 1524.5266 1644.2412 2977.1144 2981.0382 2987.3165 3053.1888 3065.5731 3086.2147 3095.8150 3098.2584 3154.8616 3175.7033 3188.3129 2.3924 3.3896 1.0886 2.8938 1.5675 4.5254 1.6842 3.2922 2.8574 3.9213 3.2109 4.2686 5.0701 4.4189 4.0409 4.6715 5.4810 4.2379 4.5710 1.4526 1.5485 3.8341 1.3401 3.3039 1.3101 2.6569 4.5425 1.5983 2.9790 1.5302 1.7665 2.4309 1.5829 2.4675 1.7696 2.6005 1.6597 2.0454 1.4110 2.8091 1.2194 1.2296 3.5605 1.6435 1.1331 1.0457 2.3349 1.0797 1.2927 2.6597 4.5972 6.5986 1.0378 1.0664 1.0362 1.0975 1.0956 1.0980 1.0984 1.1011 1.0885 1.0930 1.0983 0.0082 0.0137 0.0062 0.0395 0.0279 0.1226 0.0597 0.1699 0.1783 0.3938 0.3495 0.5133 0.6838 0.9434 0.8934 1.1178 1.5045 1.3738 1.5168 0.5181 0.5615 1.5455 0.6207 1.6527 0.6702 1.4345 2.5601 0.9623 1.8963 0.9893 1.1791 1.6671 1.2511 1.9586 1.5639 2.4419 1.6251 2.0468 1.4367 3.1049 1.3887 1.4204 4.3989 2.0542 1.4280 1.3247 2.9735 1.3873 1.6875 3.5113 6.2953 10.5108 5.4196 5.5832 5.4481 6.0277 6.0664 6.1615 6.2023 6.2273 6.3832 6.4943 6.5781 1.0569 0.0608 0.0168 0.2239 0.7238 2.9443 1.2464 0.9223 1.1999 9.5411 5.6365 0.5054 1.3133 4.3248 4.7408 3.1262 1.1139 0.9404 3.2498 16.3850 28.6088 0.3280 11.2908 1.2275 0.0297 16.8503 12.9463 2.6624 14.5073 12.0692 4.7557 5.3097 2.7825 8.5831 3.9611 10.3305 7.0712 6.8602 4.0512 29.0963 9.7472 8.4513 9.1509 10.4498 11.8555 14.8312 6.9602 10.7449 13.3399 9.9291 2.1140 33.4742 34.5226 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