Gaussian 09 GINC-KIMIK2069 CBGUSER 000088671 EM64L-G09RevD.01 16-Jun-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 152.10909999999996 0 1 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2703.inp" -scrdir="/scratch/" chk=000088671.chk nprocshared=4 mem=3GB #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 000088671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 6 3 4 15 6 16 7 8 6 9 13 14 10 17 11 18 19 20 21 12 22 12 23 24 1.2284 1.3646 1.4004 1.0118 1.3829 1.0143 1.4 1.4 1.517 1.5179 1.096 1.096 1.3948 1.0874 1.395 1.0867 1.0943 1.095 1.0951 1.3946 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 6 6 6 9 9 13 1 1 3 4 4 10 4 4 11 5 5 5 19 19 20 7 7 12 8 8 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 15 15 6 16 16 7 8 8 9 13 14 13 14 14 3 5 5 10 17 17 11 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24 119.4243 117.5406 120.4335 118.2893 116.5918 125.109 120.3689 120.3507 119.2804 112.6009 108.4401 108.5102 109.6211 109.5547 107.9987 125.4627 123.2164 111.3206 120.3602 120.4327 119.2071 120.3504 122.0638 117.585 110.3952 111.0491 111.0252 108.2093 108.2143 107.8356 120.0009 120.0062 119.9929 119.9993 120.0316 119.9691 120.0088 119.9982 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 15 3 3 15 15 2 2 16 16 2 2 8 8 2 2 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 17 17 4 4 18 18 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 16 6 16 7 8 7 8 1 5 1 5 10 17 10 17 11 18 11 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 103.9902 -77.0902 -94.2043 84.7153 165.561 -14.4168 4.2907 -175.6871 0.0033 -179.823 -178.8157 1.358 -179.964 0.0268 0.014 -179.9952 179.9764 -0.3617 -0.0016 179.6602 -1.2869 178.5439 120.1943 -59.9748 -122.7329 57.0979 -179.8728 60.1066 -59.8614 59.32 -60.7006 179.3314 -59.0229 -179.0436 60.9884 -0.0156 -179.9991 179.9935 0.01 -0.0092 179.9136 -179.6859 0.2369 0.0046 -179.9716 179.9882 0.0119 0.0077 179.984 -179.9152 0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4323 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.29D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00327 0.00702 0.00922 0.01463 0.01731 0.02007 0.02094 0.02119 0.02122 0.02147 0.02156 0.02157 0.02158 0.02159 0.02280 0.03807 0.04362 0.05553 0.05653 0.05840 0.09162 0.12925 0.14406 0.14522 0.15968 0.15979 0.15990 0.16000 0.16001 0.16035 0.16084 0.16275 0.21644 0.22000 0.22008 0.22982 0.23094 0.24294 0.24950 0.25440 0.28382 0.30621 0.32971 0.34146 0.34225 0.34287 0.34330 0.34660 0.35148 0.35244 0.35273 0.35305 0.35928 0.41930 0.42201 0.45569 0.45644 0.46012 0.46196 0.46473 0.47489 0.48247 0.49297 0.57456 0.94779 RFO step: Lambda=-1.22382952D-07. 1 2 3 0.00185940 0.00000202 0.00000000 0.00000156 0.00000070 0.00000070 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 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 2.38974 2.65309 2.69220 1.93776 2.64261 1.93233 2.68627 2.68057 2.89293 2.91999 2.09367 2.09265 2.66258 2.07324 2.66870 2.06830 2.08657 2.08395 2.08689 2.67568 2.07107 2.67096 2.07150 2.06900 2.08587 1.96224 2.02391 2.12349 2.03198 2.11148 2.06530 2.12996 2.08651 1.94195 1.87741 1.93529 1.90620 1.93302 1.86737 2.11981 2.16248 2.00026 2.09497 2.09145 2.09677 2.09065 2.09234 2.10002 1.93158 1.91667 1.94112 1.89970 1.89109 1.88246 2.10630 2.08206 2.09483 2.11029 2.07991 2.09297 2.07764 2.10214 2.10340 1.72411 -1.60840 -0.73787 2.21280 -2.93433 0.26472 -0.49527 2.70378 -0.04602 3.05855 -2.98808 0.11649 -3.08935 0.05302 -0.00375 3.13862 3.08403 -0.07775 0.00058 3.12198 -0.77442 2.40522 1.31271 -1.79084 -2.93415 0.24549 3.02733 0.92955 -1.15283 0.95740 -1.14038 3.06043 -1.09484 3.09057 1.00819 0.00640 -3.13487 -3.13598 0.00594 0.00000 3.13569 -3.12132 0.01438 -0.00576 3.14035 3.13551 -0.00157 0.00256 3.13963 -3.13310 0.00398 -0.00003 0.00018 0.00000 0.00001 0.00008 0.00006 0.00003 0.00001 0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00038 0.00016 -0.00001 -0.00012 0.00001 -0.00002 -0.00003 0.00009 -0.00017 0.00002 0.00000 0.00004 -0.00003 0.00007 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00012 -0.00010 -0.00014 0.00009 -0.00039 0.00027 -0.00003 0.00002 0.00002 0.00020 -0.00013 -0.00005 0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00013 -0.00014 -0.00001 0.00010 0.00002 0.00003 -0.00003 -0.00011 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00008 -0.00002 0.00063 0.00053 -0.00063 -0.00084 -0.00118 -0.00139 -0.00002 0.00043 0.00015 0.00060 -0.00022 -0.00017 -0.00001 0.00004 0.00023 0.00003 0.00002 -0.00018 0.00050 0.00003 0.00054 0.00007 0.00046 -0.00001 0.00115 0.00106 0.00112 0.00118 0.00109 0.00116 0.00119 0.00110 0.00116 -0.00001 0.00005 -0.00006 0.00000 -0.00001 -0.00010 0.00020 0.00010 0.00003 0.00007 -0.00004 0.00001 -0.00002 -0.00006 0.00008 0.00004 0.00001 0.00010 -0.00006 0.00003 0.00010 0.00007 0.00008 0.00003 -0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00010 0.00044 -0.00006 0.00016 -0.00015 -0.00012 0.00012 -0.00001 -0.00017 -0.00007 0.00011 0.00007 0.00006 0.00001 0.00003 -0.00005 0.00001 -0.00002 -0.00005 0.00006 -0.00001 -0.00017 0.00018 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00010 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00174 0.00139 0.00116 0.00081 -0.00187 -0.00155 -0.00147 -0.00115 0.00018 -0.00004 0.00051 0.00028 0.00013 -0.00005 -0.00018 -0.00036 -0.00034 -0.00014 -0.00001 0.00019 -0.00052 -0.00029 -0.00058 -0.00036 -0.00056 -0.00033 0.00089 0.00083 0.00090 0.00104 0.00099 0.00105 0.00095 0.00090 0.00097 0.00026 -0.00006 0.00043 0.00012 0.00014 0.00023 -0.00006 0.00003 -0.00013 -0.00028 0.00019 0.00004 -0.00007 0.00008 -0.00016 0.00000 -0.00004 0.00047 0.00010 0.00002 -0.00002 0.00008 0.00006 0.00001 0.00006 -0.00019 0.00007 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00016 -0.00020 0.00029 0.00003 -0.00023 0.00012 -0.00015 0.00014 0.00001 0.00003 -0.00021 0.00006 0.00008 0.00001 0.00002 0.00005 -0.00008 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00015 0.00005 0.00004 -0.00004 -0.00021 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00182 0.00138 0.00179 0.00135 -0.00250 -0.00238 -0.00266 -0.00254 0.00016 0.00039 0.00065 0.00088 -0.00009 -0.00022 -0.00020 -0.00033 -0.00011 -0.00011 0.00001 0.00001 -0.00003 -0.00026 -0.00005 -0.00028 -0.00010 -0.00034 0.00204 0.00189 0.00202 0.00222 0.00208 0.00221 0.00215 0.00200 0.00213 0.00024 -0.00001 0.00037 0.00012 0.00013 0.00012 0.00014 0.00013 -0.00010 -0.00021 0.00016 0.00004 -0.00009 0.00002 -0.00008 0.00003 2.38969 2.65356 2.69230 1.93778 2.64258 1.93240 2.68633 2.68058 2.89299 2.91980 2.09374 2.09266 2.66259 2.07321 2.66875 2.06828 2.08654 2.08397 2.08693 2.67569 2.07107 2.67093 2.07151 2.06901 2.08571 1.96204 2.02421 2.12351 2.03176 2.11160 2.06515 2.13010 2.08652 1.94198 1.87721 1.93535 1.90628 1.93303 1.86739 2.11986 2.16240 2.00029 2.09495 2.09144 2.09679 2.09064 2.09231 2.10007 1.93157 1.91683 1.94117 1.89974 1.89105 1.88225 2.10630 2.08207 2.09481 2.11029 2.07992 2.09296 2.07765 2.10214 2.10339 1.72593 -1.60702 -0.73608 2.21415 -2.93683 0.26234 -0.49793 2.70124 -0.04587 3.05894 -2.98743 0.11738 -3.08944 0.05280 -0.00395 3.13829 3.08392 -0.07787 0.00059 3.12199 -0.77445 2.40495 1.31266 -1.79112 -2.93426 0.24514 3.02937 0.93144 -1.15081 0.95963 -1.13830 3.06264 -1.09269 3.09257 1.01032 0.00664 -3.13488 -3.13560 0.00606 0.00013 3.13582 -3.12118 0.01451 -0.00586 3.14013 3.13566 -0.00153 0.00247 3.13965 -3.13318 0.00401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000024 0.006528 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.659357e-07 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 2 2 2 3 3 4 4 5 5 5 5 7 7 8 8 9 9 9 10 10 11 11 12 6 3 4 15 6 16 7 8 6 9 13 14 10 17 11 18 19 20 21 12 22 12 23 24 1.2646 1.404 1.4247 1.0254 1.3984 1.0225 1.4215 1.4185 1.5309 1.5452 1.1079 1.1074 1.409 1.0971 1.4122 1.0945 1.1042 1.1028 1.1043 1.4159 1.096 1.4134 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 3 3 4 2 2 6 2 2 7 6 6 6 9 9 13 1 1 3 4 4 10 4 4 11 5 5 5 19 19 20 7 7 12 8 8 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 15 15 6 16 16 7 8 8 9 13 14 13 14 14 3 5 5 10 17 17 11 18 18 19 20 21 20 21 21 12 22 22 12 23 23 11 24 24 119.5113 112.4278 115.9616 121.6667 116.4241 120.979 118.3328 122.0376 119.5485 111.2654 107.5678 110.8838 109.2172 110.754 106.9925 121.456 123.901 114.6063 120.033 119.8311 120.1359 119.7853 119.8822 120.3223 110.6714 109.8173 111.218 108.8449 108.3512 107.8571 120.6819 119.2931 120.025 120.9106 119.1702 119.9184 119.0398 120.4439 120.5158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 15 15 3 3 15 15 2 2 16 16 2 2 8 8 2 2 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 4 4 17 17 4 4 18 18 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 16 6 16 7 8 7 8 1 5 1 5 10 17 10 17 11 18 11 18 1 3 1 3 1 3 19 20 21 19 20 21 19 20 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 98.7845 -92.1545 -42.2769 126.7841 -168.1248 15.1676 -28.3771 154.9153 -2.6369 175.2421 -171.2045 6.6746 -177.0067 3.0378 -0.2149 179.8296 176.7018 -4.4549 0.0331 178.8764 -44.371 137.8088 75.2128 -102.6074 -168.1145 14.0654 173.4532 53.2592 -66.0522 54.8551 -65.3389 175.3497 -62.7296 177.0764 57.765 0.3665 -179.615 -179.6782 0.3403 -0.0002 179.662 -178.8383 0.8239 -0.3302 179.9286 179.6512 -0.09 0.1465 179.8875 -179.5132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 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0.09927 -0.07430 -0.08964 0.02121 0.00894 0.02942 0.00425 -0.07394 0.00980 0.03431 -0.01041 0.03599 -0.01491 -0.01027 -0.03670 -0.03790 0.03307 0.10861 0.00702 0.02735 -0.08637 -0.01409 -0.02101 0.13073 0.04945 -0.00385 0.03083 0.03584 0.05316 0.02019 0.09129 -0.02520 0.06362 0.10480 0.03144 0.02851 -0.01396 0.07395 0.02464 0.04313 0.04511 -0.00071 -0.04238 -0.00943 0.03187 0.02891 0.12938 0.08765 -0.03268 -0.07561 -0.10990 -0.03953 0.05956 0.06606 -0.05178 0.06880 -0.10589 0.19548 0.63378 -0.77973 0.27920 -0.82546 0.06659 -0.19336 0.05467 0.66541 0.37473 0.03625 0.02327 0.00157 0.01330 0.00030 0.00374 0.00649 0.00071 -0.00030 0.01163 0.00242 0.00021 -0.00006 0.00000 0.00049 0.00077 0.00015 -0.00125 0.00027 0.00191 0.00207 -0.00057 -0.00054 0.00198 0.00009 -0.00286 0.00476 -0.00375 0.00070 -0.00028 0.00023 -0.00842 0.00508 0.00752 -0.00404 -0.00482 0.00368 0.02163 0.03706 -0.08716 -0.02410 0.00236 -0.06077 -0.01692 -0.00948 0.01889 0.00963 0.02584 0.02429 -0.19589 0.01634 0.01527 -0.00144 -0.01026 -0.00083 0.01150 -0.00018 0.00025 0.00432 -0.01576 -0.01468 -0.02747 -0.09926 -0.56590 -0.06415 0.38923 -0.08016 -0.61956 0.20696 0.04382 -0.40653 0.24512 -0.02701 0.11863 -0.11776 -0.12747 -0.07170 0.89097 -0.52336 -0.32788 -0.10824 -0.05131 0.31538 0.00356 -1.11141 -0.09730 0.93830 -0.08288 0.31160 0.20295 -0.14317 0.68905 -0.53609 0.50553 2.74716 -0.15339 -0.04441 -0.87663 0.13496 -0.00040 0.36323 -0.24091 -0.01777 -0.01278 0.26052 0.33003 -0.51998 0.77252 -1.14277 1.87886 2.50546 -0.57979 0.55941 1.29615 0.26303 0.89741 0.41129 0.45405 -0.58453 -0.56285 -0.40392 0.13304 -0.26914 -0.22552 0.15860 0.40275 0.72084 0.88830 -0.80452 -0.50255 -0.13166 0.13787 -0.15745 0.26688 -0.26800 -1.33660 2.47889 -0.81745 3.02517 -0.05623 0.46171 -0.50813 -1.83839 -1.62357 -0.11659 -0.06668 -0.02074 -0.15048 -0.00206 -0.04665 0.00057 -0.01210 -0.01632 -0.03338 -0.04584 -0.02968 -0.00112 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 1.13248 0.85921 0.97595 0.83538 1.26451 1.07738 1.05629 0.42143 0.37382 0.20412 1.15899 0.83130 0.81121 0.72271 0.92183 0.96669 1.24570 0.12281 0.15460 0.44266 1.15910 0.83120 0.82399 0.70101 0.96931 1.16617 0.98799 0.16801 0.39733 0.16875 1.17439 0.81406 0.77353 0.27137 0.86265 0.92559 0.79928 -0.11476 -0.16808 0.18859 1.17420 0.81419 0.72603 0.62196 0.88539 0.91479 0.90709 0.12038 0.18144 0.17544 1.17452 0.81412 0.79527 0.20952 0.86562 0.76623 0.86757 0.07687 0.14257 0.03596 1.17428 0.81415 0.74585 0.51809 0.90888 0.93233 0.81574 0.07423 0.18809 0.25981 1.17428 0.81414 0.74855 0.50076 0.94112 0.90589 0.80954 0.13791 0.06206 0.26414 1.17420 0.81438 0.72667 0.67135 0.88935 0.93100 0.90646 0.16963 0.22838 0.15341 1.17439 0.81414 0.75797 0.49752 0.93216 0.92936 0.75960 0.09531 0.00222 0.23837 1.17439 0.81411 0.75671 0.50985 0.91833 0.94508 0.75689 -0.03696 0.15307 0.23558 1.17434 0.81419 0.75203 0.50363 0.93003 0.91890 0.78845 0.11965 0.01539 0.24940 0.51432 0.25511 0.51448 0.25534 0.49955 0.20010 0.49685 0.19327 0.51963 0.25668 0.51851 0.24035 0.51534 0.27454 0.51213 0.25500 0.51204 0.25488 0.52069 0.25153 0.52094 0.25187 0.52058 0.24977 0.4265 0.5169 4.0883 4.1429 -66.9385 -62.5673 -76.0942 -2.4235 9.1383 2.1505 1.5949 5.9660 -7.5609 -2.4235 9.1383 2.1505 -27.8351 14.9464 8.6814 -14.3853 -1.1223 7.3620 -0.4337 2.3470 0.5625 4.1078 -2944.3884 -407.2106 -208.4911 17.6784 57.5301 31.6786 1.2689 7.0397 6.8565 -566.9851 -599.4506 -120.7168 2.7487 0.6951 2.8336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798273 0.000000 2.323880 1.403954 0.000000 3.579924 1.424651 2.443612 0.000000 2.470290 3.790623 2.466145 4.710554 0.000000 1.264594 2.447040 1.398407 3.386630 1.530872 0.000000 4.466287 2.443888 3.720134 1.421515 5.986269 4.558330 0.000000 4.142681 2.487128 2.886560 1.418498 4.789990 3.752008 2.453910 0.000000 2.972473 4.894791 3.681161 5.554295 1.545193 2.539108 6.787945 5.417778 0.000000 5.589699 3.737826 4.890603 2.451693 7.070451 5.701389 1.408978 2.826292 7.716590 0.000000 5.339107 3.766453 4.295981 2.448814 6.100066 5.086318 2.821073 1.412213 6.554830 2.438321 0.000000 5.974461 4.265969 5.135258 2.842981 7.132696 5.934786 2.454787 2.458210 7.628380 1.415908 1.413409 0.000000 2.873939 4.289670 3.051052 5.410373 1.107924 2.143581 6.606775 5.685418 2.177636 7.797113 7.041084 7.998847 0.000000 3.349553 3.938085 2.534655 4.782480 1.107383 2.185977 6.151807 4.666912 2.196955 7.175410 5.961961 7.108016 1.780703 0.000000 2.630723 1.025416 2.030040 2.088097 4.089313 2.653857 2.622767 3.346635 5.176508 4.015904 4.519946 4.799511 4.395520 4.449736 0.000000 3.237580 2.072294 1.022543 3.003098 2.616602 2.114989 4.316143 3.210358 3.958002 5.419060 4.593607 5.545190 3.141417 2.258360 2.799981 0.000000 4.575906 2.661248 4.043784 2.185393 6.294422 4.807679 1.097109 3.448095 7.184162 2.177387 3.918179 3.447957 6.757592 6.561569 2.432034 4.687495 0.000000 3.988533 2.733083 2.566300 2.181071 4.087495 3.343748 3.446417 1.094497 4.673661 3.920651 2.180130 3.448873 5.053747 3.814314 3.684564 2.692198 4.353428 0.000000 4.001237 5.853580 4.560550 6.564071 2.193484 3.497440 7.835507 6.367347 1.104165 8.766882 7.495434 8.629868 2.491150 2.564360 6.149230 4.664679 8.231154 5.537186 0.000000 2.673176 5.101575 4.068358 5.765646 2.181545 2.731845 6.856608 5.795151 1.102779 7.801432 6.896635 7.832428 2.545690 3.104416 5.190250 4.558546 7.150473 5.212374 1.794971 0.000000 3.285093 4.919826 3.788536 5.304138 2.200532 2.855403 6.548952 4.916845 1.104336 7.311822 5.907595 7.045880 3.104074 2.541213 5.347359 4.068378 7.093710 4.124693 1.790685 1.783974 0.000000 6.397386 4.609379 5.849294 3.440717 8.044311 6.624658 2.167352 3.922221 8.688130 1.095961 3.434687 2.181485 8.720577 8.200836 4.719832 6.404566 2.496029 5.016550 9.755286 8.697941 8.310702 0.000000 6.003604 4.651422 4.948345 3.437595 6.475964 5.662464 3.917236 2.169111 6.777407 3.434581 1.096191 2.178280 7.487459 6.233078 5.472630 5.128378 5.014345 2.499143 7.636446 7.207462 5.998440 4.345339 0.000000 6.986198 5.360693 6.207800 3.937848 8.137954 6.976673 3.446877 3.450418 8.545171 2.185066 2.183581 1.094867 9.036184 8.091923 5.876931 6.590152 4.352109 4.353499 9.532017 8.744464 7.888341 2.519070 2.516112 0.000000 2.1829272 0.4351182 0.4025729 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= 142 142 142 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4321 LenP2D= 14853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.70D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.858080680336 -533.755024727061 0.103055953275 -534.067289358020 -0.312264630959 -534.112538182882 -0.045248824862 -534.152651378448 -0.040113195566 -534.158107077562 -0.005455699114 -534.158554416705 -0.000447339143 -534.158585912553 -0.000031495848 -534.158588254446 -0.000002341893 -534.158602233272 -0.000013978826 -534.158602314006 -0.000000080734 -534.158602403867 -0.000000089861 -534.158602494107 -0.000000090240 -534.158602501432 -0.000000007325 -534.158602501552 -0.000000000120 -534.158602501588 -0.000000000036 -534.158602501602 -0.000000000014 -534.158602502 17 5.322147857645e+02 -2.572502304787e+03 8.423292301236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67810381e-01 2.03368675e-01 1.60846815e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007097220 0.010995060 -0.039491859 -0.019781703 0.006790366 0.001230064 -0.002129754 0.010555252 -0.006496690 0.008627064 0.004765177 0.000222749 0.003897669 -0.001957402 0.001258546 0.020129678 -0.016914149 0.034215546 -0.006102031 0.013090376 -0.001637516 0.006565758 -0.016605556 0.002504348 0.004639567 -0.001777630 -0.003302505 -0.003681691 0.005340537 -0.001573272 -0.000001093 -0.003693030 0.000476527 -0.015478344 -0.010261236 -0.001887447 0.002156815 0.003201170 0.007688158 -0.002337960 -0.005132611 0.006539423 -0.000893644 0.007875366 -0.002429639 0.007936037 -0.006735968 0.008651788 0.001338700 0.007014700 -0.000139346 0.006796632 0.001462111 0.000315300 0.005394021 -0.003282986 0.003430842 0.001505885 0.003515592 -0.003605514 -0.001429127 -0.002363924 -0.004464966 -0.005208472 0.003786168 -0.000986560 0.000833872 -0.006417480 0.000227782 -0.005680660 -0.003249902 -0.000745760 0.039491859 0.009144781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.170808244129 -534.170833462227 -0.000025218098 -534.170832369290 0.000001092937 -534.170833646043 -0.000001276753 -534.170833658863 -0.000000012820 -534.170833665629 -0.000000006766 -534.170833665976 -0.000000000347 -534.170833665985 -0.000000000009 -534.170833665977 0.000000000008 -534.170833666 9 5.314791986229e+02 -2.553096001694e+03 8.330311273177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 V V V V V V -18.741100 -14.064466 -14.048234 -10.008635 -9.947721 -9.919038 -9.903176 -9.902945 -9.901339 -9.899570 -9.894785 -9.891856 -0.967767 -0.913334 -0.793058 -0.751556 -0.706796 -0.671933 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2.292183 1.672057 2.355963 2.247072 2.209508 2.148287 2.300613 2.138785 1.987365 3.368837 2.100638 2.070923 2.191318 2.643048 2.327503 2.653901 2.570287 2.658181 2.897815 2.734269 2.972409 2.938381 2.936700 3.013337 2.878674 2.866346 2.929462 2.956524 2.837140 2.572365 2.593377 2.593547 2.637392 2.688887 2.534511 2.801840 2.624956 2.776685 3.504941 3.090260 3.765867 5.125406 57.410355 57.408076 57.408340 57.405875 57.402381 57.378269 57.391518 57.395820 57.380912 80.087156 80.054570 105.845197 5.314791986229D+02 PT1668.200S 2017-06-16T00:58:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.200572 -0.378486 -0.372875 0.473387 -0.520913 0.251750 -0.431434 -0.358397 -0.664835 -0.201045 -0.227046 -0.266018 0.230566 0.230177 0.300351 0.309881 0.223688 0.241139 0.210115 0.232876 0.233079 0.227779 0.227185 0.229646 0.00000 -9.91904 -9.90318 -9.90294 -9.90134 -9.89957 -9.89478 -9.89186 -0.96777 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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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S 1.13253 0.85918 0.97476 0.85298 1.28071 1.04700 1.04859 0.44771 0.35427 0.25533 1.15918 0.83112 0.82310 0.77079 0.88527 0.96163 1.22732 0.11805 0.17365 0.42068 1.15919 0.83116 0.82741 0.71197 0.92951 1.14467 1.01178 0.16628 0.40866 0.19736 1.17445 0.81408 0.77300 0.31783 0.84572 0.91880 0.79335 -0.07231 -0.16903 0.14909 1.17426 0.81425 0.72599 0.64017 0.87944 0.90062 0.89787 0.14206 0.15772 0.15521 1.17461 0.81414 0.79653 0.23363 0.87089 0.77049 0.82079 0.08151 0.14420 0.03871 1.17433 0.81417 0.74661 0.54089 0.88783 0.92656 0.81705 0.09674 0.17449 0.23643 1.17433 0.81418 0.74815 0.51663 0.91731 0.89568 0.81910 0.14049 0.05926 0.26315 1.17424 0.81442 0.72588 0.68276 0.91012 0.90569 0.88983 0.20089 0.19615 0.15921 1.17443 0.81417 0.75756 0.51249 0.90353 0.92049 0.77521 0.10911 0.00156 0.22908 1.17443 0.81415 0.75681 0.51897 0.88946 0.93765 0.77113 -0.01038 0.14520 0.20854 1.17439 0.81422 0.75178 0.52201 0.90696 0.90798 0.79801 0.13736 0.02018 0.23227 0.50771 0.25343 0.51362 0.28126 0.49264 0.20001 0.49285 0.19188 0.51466 0.26297 0.51481 0.25090 0.51091 0.27371 0.50695 0.23930 0.51002 0.27092 0.51634 0.26084 0.51643 0.26313 0.51591 0.25758 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 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.253064 -0.370782 -0.387978 0.455018 -0.487599 0.254495 -0.415088 -0.348265 -0.659192 -0.197646 -0.205972 -0.265167 0.238864 0.205119 0.307350 0.315276 0.222372 0.234295 0.215382 0.253756 0.219055 0.222818 0.220444 0.226511 0.00000 4.22424978e-01 -3.18495577e-01 1.14637389e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0737 -0.8095 2.9138 3.2091 -64.0664 -65.9520 -74.4784 -4.0198 10.4160 1.0889 4.0992 2.2136 -6.3128 -4.0198 10.4160 1.0889 -7.8864 2.0498 -8.9320 -19.1026 -8.3749 -5.8258 3.6747 -4.8608 -4.9658 6.2217 -2826.1499 -465.6635 -253.5624 -38.8052 43.3570 -18.7301 -13.1747 -45.4432 -19.0779 -573.7180 -570.5412 -144.4956 9.1717 -4.8594 -17.0498 0 -534.1708337 4.987E-9 4.203E-5 3.0476501,1.6457455,-4.6933955,-2.9885859,7.7440611,0.8095446 C01 [X(C9H12N2O1)] 0.422425 -0.3184956 1.1463739 @ 0.000021073 -0.000010150 0.000026293 -0.000198998 0.000138629 -0.000060507 0.000046008 -0.000094083 0.000031032 0.000043475 -0.000061153 0.000046943 0.000016856 -0.000088720 -0.000052544 0.000054451 0.000034565 -0.000063132 -0.000042128 0.000037774 0.000002896 -0.000008405 -0.000050036 -0.000015068 0.000005938 0.000039552 0.000068823 0.000023483 0.000002038 -0.000000040 -0.000016884 0.000031947 -0.000008861 0.000003005 -0.000012469 -0.000000879 -0.000000287 0.000037945 0.000008041 0.000006950 -0.000005746 0.000006576 0.000036992 0.000000398 -0.000021871 0.000032048 -0.000016458 0.000056679 0.000004208 -0.000000027 0.000009397 0.000012682 0.000025416 -0.000002238 -0.000014141 -0.000009505 0.000002575 -0.000004736 -0.000001054 -0.000015109 -0.000014346 -0.000001661 -0.000019681 -0.000004736 0.000006528 -0.000002281 -0.000000753 -0.000005842 0.000001850 -0.000001756 0.000002111 0.000001107 152.10909999999996 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000088671 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3485.inp" -scrdir="/scratch/" chk=000088671-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 000088671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000050 0.097384 0.035116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.817792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.4148269831 144 336 144 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 24 24 24 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 0 152.10909999999996 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798274 0.000000 2.323880 1.403954 0.000000 3.579924 1.424651 2.443612 0.000000 2.470290 3.790623 2.466145 4.710554 0.000000 1.264594 2.447040 1.398407 3.386630 1.530872 0.000000 4.466288 2.443888 3.720134 1.421515 5.986269 4.558330 0.000000 4.142681 2.487129 2.886560 1.418498 4.789990 3.752009 2.453910 0.000000 2.972472 4.894790 3.681160 5.554294 1.545194 2.539107 6.787945 5.417777 0.000000 5.589699 3.737826 4.890603 2.451693 7.070450 5.701389 1.408978 2.826292 7.716589 0.000000 5.339108 3.766453 4.295982 2.448814 6.100066 5.086318 2.821073 1.412213 6.554829 2.438321 0.000000 5.974462 4.265969 5.135258 2.842981 7.132696 5.934786 2.454787 2.458210 7.628379 1.415907 1.413409 0.000000 2.873938 4.289670 3.051052 5.410372 1.107924 2.143581 6.606775 5.685418 2.177637 7.797113 7.041085 7.998847 0.000000 3.349553 3.938085 2.534655 4.782480 1.107383 2.185978 6.151807 4.666912 2.196955 7.175410 5.961962 7.108016 1.780704 0.000000 2.630723 1.025416 2.030040 2.088097 4.089312 2.653857 2.622767 3.346635 5.176508 4.015904 4.519946 4.799510 4.395520 4.449736 0.000000 3.237580 2.072294 1.022543 3.003098 2.616602 2.114989 4.316143 3.210358 3.958001 5.419059 4.593607 5.545190 3.141417 2.258360 2.799981 0.000000 4.575907 2.661249 4.043785 2.185393 6.294423 4.807680 1.097109 3.448095 7.184162 2.177387 3.918179 3.447957 6.757592 6.561570 2.432035 4.687495 0.000000 3.988533 2.733082 2.566300 2.181071 4.087495 3.343748 3.446417 1.094497 4.673661 3.920652 2.180130 3.448873 5.053747 3.814314 3.684563 2.692198 4.353428 0.000000 4.001237 5.853581 4.560550 6.564070 2.193485 3.497440 7.835507 6.367347 1.104166 8.766882 7.495434 8.629868 2.491150 2.564360 6.149230 4.664680 8.231154 5.537186 0.000000 2.673176 5.101576 4.068358 5.765646 2.181545 2.731845 6.856608 5.795151 1.102778 7.801432 6.896635 7.832428 2.545690 3.104416 5.190249 4.558546 7.150473 5.212373 1.794971 0.000000 3.285093 4.919826 3.788537 5.304138 2.200533 2.855403 6.548953 4.916845 1.104336 7.311822 5.907595 7.045880 3.104075 2.541213 5.347358 4.068379 7.093710 4.124693 1.790686 1.783974 0.000000 6.397386 4.609379 5.849295 3.440718 8.044311 6.624658 2.167353 3.922222 8.688130 1.095962 3.434688 2.181486 8.720578 8.200837 4.719833 6.404566 2.496028 5.016551 9.755286 8.697941 8.310703 0.000000 6.003604 4.651421 4.948345 3.437594 6.475964 5.662464 3.917236 2.169111 6.777407 3.434581 1.096191 2.178280 7.487459 6.233078 5.472630 5.128377 5.014344 2.499143 7.636446 7.207462 5.998440 4.345339 0.000000 6.986198 5.360693 6.207801 3.937848 8.137954 6.976673 3.446877 3.450419 8.545171 2.185066 2.183581 1.094868 9.036184 8.091924 5.876931 6.590152 4.352108 4.353500 9.532018 8.744464 7.888342 2.519070 2.516113 0.000000 C9H12N2O 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 0 152.10909999999996 AuxInfo=1/0/N:9,5,12,10,11,7,8,4,6,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s4;s5;s7;s8;s10s11;s5;s5;s2;s3;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1829268 0.4351182 0.4025729 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= 4656 NPrTT= 23724 LenC2= 4321 LenP2D= 14853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.70D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.889150180453 -533.745759324365 0.143390856088 -534.072885464491 -0.327126140126 -534.139146200099 -0.066260735608 -534.167132320299 -0.027986120201 -534.170377709072 -0.003245388772 -534.170693084553 -0.000315375481 -534.170732644924 -0.000039560372 -534.170736174295 -0.000003529370 -534.170847751192 -0.000111576897 -534.170847651696 0.000000099496 -534.170847937764 -0.000000286067 -534.170847971247 -0.000000033483 -534.170847992439 -0.000000021192 -534.170847993399 -0.000000000960 -534.170847993444 -0.000000000045 -534.170847993451 -0.000000000007 -534.170847993 17 5.314791512365e+02 -2.553095927369e+03 8.330311011560e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033415. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.46D+02 8.12D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 5.88D+01 1.84D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.82D-01 8.09D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 6.25D-05 8.67D-04. 44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.40D-08 1.76D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 8.68D-13 7.74D-08. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.10D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.539 -3.179 108.431 -12.620 -6.242 77.027 246.341 -13.345 213.611 -32.597 -21.975 148.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.300S 2017-06-16T01:01:26.000+02:00 -18.74110 -14.06447 -14.04823 -10.00863 -9.94772 -9.91904 -9.90318 -9.90295 -9.90134 -9.89958 -9.89479 -9.89185 -0.96776 -0.91333 -0.79306 -0.75156 -0.70680 -0.67193 -0.65764 -0.59693 -0.55793 -0.54551 -0.54166 -0.49158 -0.47992 -0.44570 -0.43199 -0.41500 -0.38982 -0.38732 -0.37155 -0.36714 -0.35915 -0.33671 -0.32963 -0.32211 -0.31326 -0.30644 -0.29901 -0.27508 -0.23485 -0.22169 -0.21214 -0.17879 -0.03481 -0.03181 -0.01907 0.04066 0.06818 0.09898 0.10033 0.10665 0.10955 0.11998 0.13653 0.14491 0.14695 0.15030 0.16203 0.16501 0.17520 0.18169 0.18891 0.20923 0.21150 0.22524 0.23351 0.25412 0.26565 0.27398 0.28140 0.28760 0.30073 0.32014 0.32406 0.33109 0.33746 0.35764 0.36099 0.36409 0.37462 0.37985 0.38282 0.40344 0.40491 0.41574 0.41696 0.43407 0.43523 0.45340 0.46619 0.47722 0.50123 0.51310 0.52799 0.58536 0.59649 0.60521 0.62374 0.62861 0.65358 0.65529 0.67368 0.71131 0.75346 0.76159 0.79632 0.81238 0.83204 0.86889 0.90511 0.91494 0.92815 0.94979 0.95618 0.96327 0.99049 1.03694 1.05188 1.08054 1.08854 1.10101 1.13044 1.14790 1.17805 1.24582 1.28114 1.30625 1.34480 1.47872 1.50480 1.68484 22.28332 22.39538 22.54295 22.55957 22.56942 22.63259 22.63942 22.67573 22.77344 31.43445 31.51219 41.54936 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 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.253091 -0.370754 -0.388062 0.454906 -0.487631 0.254619 -0.415096 -0.348148 -0.659153 -0.197650 -0.205937 -0.265161 0.238855 0.205113 0.307349 0.315289 0.222364 0.234267 0.215379 0.253746 0.219040 0.222813 0.220436 0.226507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.253091 -0.063405 -0.072773 0.454906 -0.043664 0.254619 -0.192731 -0.113881 0.029012 0.025163 0.014499 -0.038655 0.00000 4.59811188e-01 2.28200268e-01 -1.15347229e+00 1.55538908e+02 -3.17945514e+00 1.08430951e+02 -1.26202299e+01 -6.24200291e+00 7.70271668e+01 -7.8614 -0.0007 -0.0007 0.0002 2.9377 8.6846 26.1479 41.7196 46.1050 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 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|A|A|A 25.8793 41.6251 46.1011 83.4522 179.3930 199.8686 230.6766 237.4873 298.9189 321.7712 405.9638 444.0971 473.8867 514.7621 531.2304 586.2281 613.4184 656.7693 691.6747 692.5870 756.7614 795.4039 820.8870 828.6551 885.3214 900.9850 959.0112 979.2562 981.8168 1007.6384 1022.0029 1050.9658 1076.3464 1083.3111 1138.9422 1169.8172 1180.8570 1213.9626 1258.1662 1298.9114 1313.8012 1335.8737 1384.4246 1391.1096 1430.4110 1444.8199 1451.8634 1472.8874 1485.1644 1487.6786 1502.7235 1600.7793 1616.2945 1632.5674 2982.6921 2995.6328 3036.4090 3091.8201 3106.4206 3118.0038 3127.7430 3141.0536 3154.6636 3168.3559 3494.6950 3520.7706 3.6497 3.8858 5.2503 2.3988 3.5406 1.3241 2.9841 2.5770 3.1124 4.1930 2.8872 2.1388 2.9454 2.7974 1.5572 2.7100 6.2209 4.0859 3.2809 1.9316 1.7319 1.2951 1.6599 2.2813 1.4865 3.9375 1.3681 1.3020 5.9224 2.7290 2.1389 1.7102 1.8694 1.5494 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