Gaussian 09 GINC-KIMIK2068 CBGUSER 000285325 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1279.inp" -scrdir="/scratch/" chk=000285325.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 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 0 0 2 0 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 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 R25 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 4 10 6 11 5 10 5 7 8 7 9 14 9 15 16 12 13 17 18 19 20 21 22 23 24 1.7499 1.821 1.3691 1.4667 1.4211 1.2995 1.419 1.3895 1.4092 1.4016 1.4218 1.0836 1.3845 1.0909 1.0892 1.468 1.5152 1.1035 1.1034 1.1026 1.1026 1.1063 1.0959 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 4 6 5 1 1 5 3 3 4 2 2 7 4 4 6 5 5 9 6 6 8 1 1 3 2 2 2 13 13 17 10 10 10 19 19 20 11 11 11 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 10 5 7 7 4 8 8 7 9 9 6 14 14 9 15 15 8 16 16 3 12 12 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 89.9396 118.4078 112.4238 109.0287 128.5157 122.4556 115.2872 124.7199 119.993 125.2196 112.2091 122.5713 116.281 121.1143 122.6047 118.6605 119.7389 121.6006 120.0387 118.4601 121.5012 113.3207 117.882 128.7973 102.9668 108.3138 108.3242 112.9324 112.9305 110.8842 111.9656 111.967 111.3644 107.5478 106.8466 106.847 111.4071 111.3046 111.3053 108.0886 108.0889 106.4362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 11 11 6 6 6 10 10 5 5 1 1 7 7 1 1 5 5 3 3 4 4 2 2 9 9 2 2 7 7 5 5 15 15 1 1 1 3 3 3 2 2 2 17 17 17 18 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 10 10 6 6 11 11 11 5 5 10 10 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 7 3 12 7 9 13 17 18 4 8 1 12 3 8 3 8 6 14 6 14 9 15 9 15 4 14 4 14 8 16 8 16 6 16 6 16 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 0.0 179.9999 -0.0003 179.9993 -0.0563 179.9518 179.981 -60.1919 60.1512 -0.0005 179.9998 0.0005 -179.999 0.0002 180.0 -179.9997 0.0001 179.9998 0.0023 -0.0003 -179.9978 179.9996 0.0002 -0.0001 -179.9995 -179.9905 0.0069 0.0006 179.9981 179.9915 -0.0071 -0.0007 -179.9993 0.0005 179.999 179.9998 -0.0017 -60.4563 60.4233 179.9842 119.5432 -119.5772 -0.0163 -179.9947 -59.2747 59.2845 63.4197 -175.8603 -57.3011 -63.3978 57.3222 175.8815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 5460 NPrTT= 27333 LenC2= 4927 LenP2D= 16471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.68D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.00810 0.01189 0.01371 0.01381 0.01812 0.01834 0.01939 0.02014 0.02033 0.02049 0.02101 0.02139 0.02153 0.02166 0.05451 0.05592 0.05787 0.05851 0.07427 0.07680 0.10885 0.13483 0.13930 0.15899 0.16000 0.16000 0.16000 0.16000 0.16002 0.16114 0.16226 0.18996 0.22315 0.22615 0.23370 0.24635 0.24852 0.24973 0.25019 0.26913 0.28395 0.30166 0.31464 0.32991 0.33302 0.33305 0.33365 0.33391 0.33742 0.33857 0.34201 0.34702 0.34814 0.35458 0.35740 0.37089 0.38814 0.40933 0.41907 0.42712 0.44821 0.45885 0.50473 0.53397 0.62272 RFO step: Lambda=-5.76818491D-07. 1 2 0.00092629 0.00000053 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A42 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 3.42093 3.54956 2.64890 2.79155 2.66585 2.47986 2.70514 2.66231 2.67749 2.67859 2.69429 2.06411 2.64864 2.06676 2.06671 2.83147 2.88369 2.09705 2.09709 2.08882 2.08883 2.08168 2.08855 2.08462 2.08462 1.51909 2.05840 1.97094 1.92305 2.22809 2.13204 2.01655 2.18711 2.07953 2.16535 2.00357 2.11427 2.05017 2.10973 2.12329 2.08584 2.08085 2.11649 2.10452 2.06057 2.11810 1.99515 2.08190 2.20613 1.86509 1.90794 1.90801 1.94311 1.94298 1.89620 1.94426 1.94436 1.89973 1.87633 1.89908 1.89910 1.92031 1.93152 1.93179 1.89393 1.89391 1.89140 0.00001 3.14129 0.00010 3.14140 -0.00013 3.14140 3.14143 -1.03689 1.03670 0.00019 -3.14127 -0.00018 -3.14146 -0.00011 3.14136 -3.14141 0.00006 -3.14134 0.00023 -0.00010 3.14148 3.14140 0.00006 -0.00005 -3.14140 -3.14154 0.00007 0.00012 -3.14145 3.14154 -0.00013 -0.00012 3.14140 0.00008 -3.14144 3.14142 -0.00010 -1.04754 1.04754 -3.14155 2.09372 -2.09438 -0.00028 -3.14020 -1.04729 1.04993 1.06073 -3.12954 -1.03233 -1.05794 1.03498 3.13219 -0.00011 0.00013 0.00001 -0.00014 -0.00001 -0.00021 0.00000 0.00012 0.00004 0.00009 0.00001 -0.00004 0.00011 -0.00002 0.00000 -0.00008 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00005 0.00005 -0.00002 0.00020 0.00009 0.00004 -0.00005 0.00001 -0.00007 0.00006 0.00001 0.00008 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00016 0.00021 -0.00005 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00010 -0.00001 -0.00006 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 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 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00008 -0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00033 0.00050 -0.00003 -0.00047 -0.00005 -0.00038 -0.00001 0.00020 0.00008 0.00014 0.00001 -0.00013 0.00021 -0.00005 -0.00002 -0.00025 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00010 -0.00013 0.00013 0.00013 -0.00005 0.00062 0.00035 0.00020 -0.00028 0.00007 -0.00026 0.00024 0.00002 0.00019 -0.00022 0.00004 -0.00010 0.00013 -0.00002 -0.00006 0.00010 -0.00004 0.00003 -0.00003 0.00000 -0.00025 -0.00063 0.00088 -0.00025 0.00027 0.00020 -0.00019 -0.00016 0.00015 0.00012 0.00010 0.00060 -0.00005 -0.00040 -0.00040 0.00023 0.00002 0.00005 -0.00004 -0.00003 -0.00025 0.00029 0.00018 -0.00038 -0.00025 -0.00015 -0.00014 -0.00037 -0.00059 -0.00013 -0.00011 -0.00023 0.00035 0.00021 -0.00018 -0.00007 -0.00008 0.00003 0.00010 0.00011 -0.00001 -0.00001 0.00012 0.00007 0.00000 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00005 0.00002 0.00006 0.00003 -0.00005 -0.00002 0.00001 0.00004 -0.00007 0.00001 -0.00004 0.00008 0.00016 0.00011 0.00018 0.00030 0.00003 0.00012 0.00024 -0.00003 0.00017 0.00029 0.00002 -0.00031 0.00051 0.00001 -0.00043 -0.00004 -0.00036 -0.00002 0.00019 0.00006 0.00017 -0.00001 -0.00013 0.00019 -0.00005 -0.00001 -0.00023 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00009 -0.00012 0.00013 0.00013 -0.00004 0.00071 0.00033 0.00018 -0.00025 0.00007 -0.00022 0.00022 0.00000 0.00027 -0.00027 0.00000 -0.00008 0.00008 0.00000 -0.00003 0.00008 -0.00005 0.00004 -0.00004 -0.00001 -0.00025 -0.00058 0.00083 -0.00025 0.00027 0.00020 -0.00019 -0.00016 0.00014 0.00010 0.00008 0.00056 -0.00004 -0.00037 -0.00037 0.00018 0.00003 0.00006 -0.00003 -0.00002 -0.00023 0.00030 0.00019 -0.00039 -0.00025 -0.00017 -0.00015 -0.00039 -0.00061 -0.00017 -0.00012 -0.00024 0.00036 0.00021 -0.00019 -0.00007 -0.00008 0.00003 0.00011 0.00011 -0.00001 -0.00001 0.00013 0.00007 0.00000 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00002 0.00006 0.00003 -0.00005 -0.00002 0.00001 0.00004 -0.00007 0.00000 -0.00004 0.00009 0.00016 0.00011 0.00017 0.00027 0.00005 0.00011 0.00021 -0.00002 0.00018 0.00027 0.00005 3.42063 3.55007 2.64891 2.79112 2.66581 2.47950 2.70512 2.66250 2.67755 2.67876 2.69428 2.06399 2.64883 2.06671 2.06670 2.83124 2.88360 2.09706 2.09711 2.08884 2.08885 2.08177 2.08843 2.08475 2.08474 1.51905 2.05911 1.97127 1.92323 2.22785 2.13211 2.01633 2.18733 2.07953 2.16562 2.00329 2.11427 2.05009 2.10981 2.12329 2.08581 2.08093 2.11644 2.10457 2.06053 2.11809 1.99490 2.08132 2.20696 1.86484 1.90821 1.90822 1.94292 1.94281 1.89633 1.94436 1.94444 1.90029 1.87629 1.89871 1.89873 1.92049 1.93156 1.93185 1.89390 1.89389 1.89117 0.00031 3.14148 -0.00029 3.14115 -0.00030 3.14125 3.14104 -1.03751 1.03653 0.00007 -3.14151 0.00018 -3.14124 -0.00029 3.14129 -3.14149 0.00009 -3.14124 0.00035 -0.00011 3.14147 3.14153 0.00013 -0.00005 -3.14145 -3.14155 0.00005 0.00009 -3.14149 3.14158 -0.00011 -0.00006 3.14143 0.00003 -3.14145 3.14143 -0.00006 -1.04761 1.04755 -3.14159 2.09381 -2.09422 -0.00017 -3.14003 -1.04701 1.04997 1.06084 -3.12933 -1.03235 -1.05777 1.03525 3.13224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000051 0.003005 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.551360e-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 R25 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 4 10 6 11 5 10 5 7 8 7 9 14 9 15 16 12 13 17 18 19 20 21 22 23 24 1.8103 1.8783 1.4017 1.4772 1.4107 1.3123 1.4315 1.4088 1.4169 1.4174 1.4258 1.0923 1.4016 1.0937 1.0937 1.4983 1.526 1.1097 1.1097 1.1054 1.1054 1.1016 1.1052 1.1031 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A42 4 6 5 1 1 5 3 3 4 2 2 7 4 4 6 5 5 9 6 6 8 1 1 3 2 2 2 13 13 17 10 10 10 19 19 20 11 11 11 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 10 5 7 7 4 8 8 7 9 9 6 14 14 9 15 15 8 16 16 3 12 12 13 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 87.0374 117.9374 112.9263 110.1826 127.6604 122.157 115.5398 125.3121 119.1482 124.0654 114.796 121.1386 117.466 120.8785 121.6555 119.51 119.2238 121.2661 120.5802 118.0618 121.358 114.3139 119.2843 126.4018 106.862 109.317 109.3211 111.3319 111.3243 108.644 111.3979 111.4037 108.8465 107.5059 108.8093 108.8106 110.0258 110.6682 110.6832 108.5143 108.513 108.3692 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 4 4 11 11 6 6 6 10 10 5 5 1 1 7 7 1 1 5 5 3 3 4 4 2 2 9 9 2 2 7 7 5 5 15 15 1 1 1 3 3 3 2 2 2 17 17 17 18 18 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 10 10 6 6 11 11 11 5 5 10 10 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 7 3 12 7 9 13 17 18 4 8 1 12 3 8 3 8 6 14 6 14 9 15 9 15 4 14 4 14 8 16 8 16 6 16 6 16 19 20 21 19 20 21 22 23 24 22 23 24 22 23 0.0005 179.9826 0.0056 179.989 -0.0074 179.9888 179.9909 -59.4097 59.3983 0.0107 -179.9818 -0.0101 -179.9921 -0.0061 179.9868 -179.9894 0.0036 -179.9857 0.0132 -0.0055 179.9934 179.9892 0.0035 -0.003 -179.9887 -179.997 0.0041 0.007 -179.9919 179.997 -0.0073 -0.0067 179.989 0.0046 -179.991 179.99 -0.0056 -60.0199 60.0199 -179.9974 119.9614 -119.9989 -0.0162 -179.9204 -60.0052 60.1564 60.7753 -179.3094 -59.1479 -60.6156 59.2997 -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|-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 0 182.17809999999997 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.280122 0.000000 2.622660 5.552164 0.000000 1.749873 3.669559 2.399074 0.000000 2.587412 4.132967 1.421052 1.418978 0.000000 4.062443 1.369103 4.188164 2.370549 2.772162 0.000000 2.832112 2.460099 3.704110 1.389465 2.461755 1.401558 0.000000 3.939732 3.607111 2.507259 2.449184 1.409190 2.430924 2.869477 0.000000 4.511787 2.316808 3.740040 2.782617 2.402984 1.421817 2.476191 1.384544 0.000000 1.821037 6.117694 1.299459 2.524187 2.262027 4.762576 3.909802 3.600289 4.655904 0.000000 5.597671 1.466672 6.463524 4.263057 5.092799 2.436427 2.878816 4.860048 3.684512 6.786879 0.000000 2.823431 7.575934 2.496863 3.945369 3.696707 6.225815 5.312346 4.972992 6.099471 1.468049 8.188885 0.000000 7.103992 2.333295 7.804301 5.708415 6.399458 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0.09017 0.14826 0.16975 0.23126 0.11656 -0.02358 0.27321 -0.90212 -0.47291 -0.03449 -0.66254 0.77562 -0.64366 -0.51498 0.24223 -0.04612 -0.47144 1.79910 1.24000 0.47137 0.36140 -0.19394 -0.06442 -0.04027 -0.02657 -0.24474 0.17678 -0.09698 -0.08227 0.04688 0.01183 0.00072 -0.00467 -0.01668 -0.01712 -0.02089 -0.00967 -0.09217 0.01653 -0.01864 -0.12472 0.05566 0.01222 -0.00362 -0.00091 0.00233 -0.00201 -0.00334 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97792 1.00679 1.07999 0.86952 1.79099 1.79908 1.80706 0.21136 0.21000 0.20944 0.61281 0.71756 0.81081 0.29345 0.54192 0.86466 1.13230 0.85934 0.94471 0.89967 1.03194 1.11158 1.30438 0.21294 0.28564 0.46704 1.15975 0.83031 0.88749 0.73393 0.97032 1.08708 0.87294 0.04979 0.13837 0.27796 1.17430 0.81381 0.73991 0.68808 0.92775 0.88283 0.82666 0.01337 -0.00351 0.27854 1.17432 0.81395 0.76374 0.33208 0.84179 0.91892 0.84700 0.02002 -0.19919 0.21064 1.17442 0.81399 0.77916 0.27922 0.77779 0.96337 0.81029 -0.02560 -0.12150 0.19630 1.17420 0.81408 0.73826 0.53028 0.90429 0.93694 0.83878 0.02982 0.18045 0.26716 1.17436 0.81405 0.75404 0.53531 0.92868 0.94410 0.75440 0.01981 0.16190 0.23046 1.17432 0.81411 0.74957 0.53684 0.93672 0.91179 0.79359 0.08779 0.12140 0.25061 1.17451 0.81399 0.77705 0.46838 0.91893 0.83155 0.80097 -0.03356 0.08704 0.26800 1.17441 0.81418 0.75061 0.60733 0.87411 0.74848 0.96859 0.05695 0.07277 0.17959 1.17414 0.81434 0.72371 0.70509 0.87110 0.95159 0.93578 0.13511 0.24341 0.18936 1.17420 0.81431 0.72617 0.68448 0.86444 0.92706 0.93970 0.12124 0.21053 0.23387 0.51750 0.21426 0.51374 0.22475 0.51316 0.22729 0.51666 0.27087 0.51668 0.27091 0.50595 0.25026 0.50595 0.25026 0.50279 0.23694 0.51156 0.27854 0.50959 0.25473 0.50960 0.25473 1.3161 2.1840 -0.0072 2.5499 -68.9072 -80.9830 -86.3927 0.7982 -0.6056 -0.1574 9.8538 -2.2220 -7.6318 0.7982 -0.6056 -0.1574 16.4413 -60.8778 23.3838 26.9317 23.8119 7.2218 12.7955 -13.8186 6.6086 -0.9236 -3525.4191 -724.0492 -120.4093 32.1935 40.2383 60.3745 0.5451 50.0593 -1.9488 -782.6528 -678.1490 -154.5203 -3.9111 15.3120 13.6230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379288 0.000000 2.698162 5.630389 0.000000 1.810280 3.735004 2.404286 0.000000 2.667292 4.222016 1.410709 1.431499 0.000000 4.156991 1.401738 4.230938 2.415792 2.824865 0.000000 2.894546 2.489961 3.722984 1.408833 2.486119 1.417450 0.000000 4.020563 3.685255 2.511638 2.456114 1.416867 2.455720 2.871799 0.000000 4.599555 2.382013 3.763435 2.804667 2.434828 1.425758 2.476298 1.401600 0.000000 1.878346 6.204421 1.312288 2.540435 2.270353 4.823102 3.946161 3.620062 4.695010 0.000000 5.640733 1.477224 6.511129 4.297279 5.154359 2.467249 2.890759 4.920206 3.741982 6.836690 0.000000 2.920025 7.698409 2.510157 4.005033 3.720803 6.320470 5.396626 4.998881 6.155628 1.498350 8.283429 0.000000 7.166591 2.412170 7.919017 5.784856 6.531304 3.731229 4.388359 6.096642 4.782183 8.324363 1.525983 9.784617 0.000000 3.115143 2.785489 4.585406 2.181152 3.475604 2.197117 1.092282 3.964063 3.473434 4.559525 2.587473 5.912123 4.103021 0.000000 4.834918 4.561357 2.773241 3.445712 2.171807 3.454897 3.965399 1.093680 2.179865 4.048891 5.887407 5.253256 6.960793 5.057632 0.000000 5.692987 2.546735 4.681482 3.897592 3.437637 2.167008 3.448351 2.180809 1.093656 5.707733 4.021912 7.138674 4.749072 4.355078 2.538357 0.000000 5.345981 2.120892 6.455176 4.179957 5.165837 2.750547 2.830624 5.113061 4.075368 6.657447 1.109710 8.057558 2.189085 2.340192 6.119480 4.491873 0.000000 5.345828 2.120962 6.455155 4.179769 5.165786 2.750540 2.830424 5.113132 4.075508 6.657428 1.109733 8.057520 2.189007 2.339858 6.119660 4.492165 1.802871 0.000000 3.164310 8.132641 3.231889 4.444588 4.330918 6.786718 5.779903 5.632155 6.724250 2.162262 8.620667 1.105357 10.129292 6.188574 5.936870 7.725294 8.449131 8.256647 0.000000 3.164402 8.132768 3.232149 4.444825 4.331176 6.786873 5.780060 5.632364 6.724407 2.162338 8.620734 1.105361 10.129400 6.188681 5.937020 7.725403 8.256758 8.449088 1.782889 0.000000 3.856966 8.188019 2.633002 4.633101 4.017209 6.787818 6.041496 5.108286 6.395617 2.127179 8.924029 1.101577 10.391397 6.686702 5.129343 7.288916 8.755757 8.755765 1.794565 1.794583 0.000000 7.627233 3.384594 8.677333 6.425768 7.323476 4.599944 5.017892 7.028406 5.765341 8.954089 2.169150 10.374068 1.105215 4.512095 7.942793 5.815465 2.534982 2.533850 10.661571 10.661884 11.058846 0.000000 7.620491 2.664308 8.176095 6.160727 6.782093 3.999379 4.810846 6.221021 4.876134 8.667574 2.175738 10.139090 1.103134 4.650195 7.007430 4.698387 3.105689 2.534113 10.436248 10.587993 10.690909 1.792400 0.000000 7.620975 2.665784 8.177283 6.161635 6.783364 4.000705 4.811633 6.222628 4.877828 8.668418 2.175925 10.139873 1.103132 4.650472 7.009139 4.700301 2.533482 3.105784 10.588636 10.436958 10.691867 1.792384 1.789076 0.000000 1.9280383 0.3388470 0.2898011 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= 156 156 156 156 156 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 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= 5460 NPrTT= 27333 LenC2= 4916 LenP2D= 16373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.83D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -914.655891631673 -914.621511812046 0.034379819627 -914.817336871628 -0.195825059581 -914.353294434083 0.464042437545 -914.887772527468 -0.534478093385 -914.929109399537 -0.041336872069 -914.930769947555 -0.001660548017 -914.930851342537 -0.000081394983 -914.930867306032 -0.000015963495 -914.930868207936 -0.000000901903 -914.930884913945 -0.000016706009 -914.930884921300 -0.000000007356 -914.930884978385 -0.000000057085 -914.930885059284 -0.000000080899 -914.930885066987 -0.000000007703 -914.930885067136 -0.000000000149 -914.930885067182 -0.000000000047 -914.930885067184 -0.000000000002 -914.930885067 18 9.119462358260e+02 -3.826175324109e+03 1.160987763535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17775868e-01 8.59270444e-01 -2.82725730e-03 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006665714 0.039728449 0.000728208 0.014034331 0.000209963 -0.000382664 0.010141035 -0.019180601 -0.000542118 -0.005284932 -0.010725281 0.000007122 -0.015099277 -0.010248551 0.000268323 -0.003221355 -0.011687115 -0.000054659 0.007288207 0.003217887 -0.000167332 -0.007858808 -0.005518777 0.000148162 0.001741718 -0.000601676 -0.000047530 0.005746433 0.001875175 -0.000144487 0.002196568 -0.009982832 -0.000211496 -0.023141518 -0.003186987 0.000600596 0.008594670 0.003070690 -0.000194889 0.003177841 0.005039158 -0.000023691 -0.001324665 -0.001189541 0.000015757 0.002700180 -0.000972694 -0.000089657 0.000864845 0.005139519 -0.001103449 0.000937831 0.005109218 0.001206211 0.000373906 0.002435069 0.001252836 0.000300230 0.002468920 -0.001204411 0.004273641 -0.000110551 -0.000117334 0.003368510 0.005365169 -0.000025027 -0.001475611 -0.000176217 0.003682332 -0.001668066 -0.000078394 -0.003600805 0.039728449 0.007502844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.938924576592 -914.938932354780 -0.000007778189 -914.938930702959 0.000001651821 -914.938932825018 -0.000002122059 -914.938932863604 -0.000000038586 -914.938932874469 -0.000000010864 -914.938932875138 -0.000000000669 -914.938932875260 -0.000000000122 -914.938932875280 -0.000000000020 -914.938932875277 0.000000000003 -914.938932875 10 9.113417431174e+02 -3.801910849897e+03 1.149230886754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V -88.111264 -18.794419 -14.007550 -9.971945 -9.971573 -9.961176 -9.945783 -9.938771 -9.918137 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0.754353 0.811086 0.824541 0.845919 0.860063 0.893189 0.904507 0.931413 0.935785 0.981617 0.987400 1.009536 1.032264 1.052408 1.067229 1.074121 1.076333 1.100146 1.120060 1.147169 1.169542 1.222312 1.264978 1.279619 1.313305 1.432591 1.451887 1.803635 5.096007 5.124266 5.224871 7.485773 22.286897 22.445609 22.494726 22.532841 22.576933 22.620332 22.624947 22.640562 22.709411 22.776992 31.537107 41.563806 191.753105 121.095851 29.116013 22.045663 15.955913 15.957166 15.959559 15.953335 15.953797 15.954022 15.954891 15.955641 15.954794 15.956324 18.392388 17.454773 17.459676 17.470819 2.524982 1.850707 1.620443 1.990659 1.573232 1.515738 1.868666 1.731515 1.574687 1.657375 1.640427 1.440642 1.682324 1.427106 1.488861 1.037528 1.244601 0.998528 1.334295 1.481386 1.051283 1.560178 1.361957 1.501805 1.239548 1.401050 1.177445 1.779877 2.086579 1.450992 1.574031 1.971160 1.552778 1.687864 1.768848 1.488772 1.975456 1.833818 2.450137 2.119175 1.122408 1.198078 1.225912 1.871432 1.267320 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N C C C C C C C C C C H H H H H H H H H H H 0.228266 -0.249540 -0.007937 -0.341744 0.276707 0.352548 -0.414264 -0.317109 -0.376724 -0.106870 -0.247006 -0.743625 -0.695991 0.268234 0.261512 0.259560 0.212472 0.212409 0.243792 0.243785 0.260267 0.209899 0.235681 0.235679 0.00000 -9.96118 -9.94578 -9.93877 -9.91814 -9.91353 -9.90919 -9.90745 -9.89730 -7.71263 -5.73438 -5.73046 -5.72382 -0.97055 -0.88759 -0.77935 -0.72882 -0.71280 -0.68930 -0.67045 -0.63815 -0.58313 -0.54511 -0.53908 -0.50870 -0.47516 -0.44324 -0.43741 -0.43428 -0.40063 -0.39763 -0.38521 -0.37315 -0.36427 -0.35833 -0.35539 -0.34289 -0.34092 -0.33840 -0.31026 -0.30907 -0.28454 -0.26821 -0.26050 -0.22660 -0.21144 -0.19122 -0.05965 -0.04113 -0.01897 0.00126 0.03907 0.05640 0.08217 0.09160 0.10010 0.10631 0.12452 0.14154 0.14442 0.15298 0.15652 0.15814 0.16635 0.17105 0.17393 0.17987 0.18455 0.19447 0.21319 0.23160 0.24220 0.25388 0.25793 0.26529 0.27015 0.28719 0.28972 0.29150 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V -88.11126 -18.79442 -14.00755 -9.97194 -9.97157 -9.96118 -9.94578 -9.93877 -9.91814 -9.91353 -9.90919 -9.90745 -9.89730 -7.71263 -5.73438 -5.73046 -5.72382 -0.97055 -0.88759 -0.77935 -0.72882 -0.71280 -0.68930 -0.67045 -0.63815 -0.58313 -0.54511 -0.53908 -0.50870 -0.47516 -0.44324 -0.43741 -0.43428 -0.40063 -0.39763 -0.38521 -0.37315 -0.36427 -0.35833 -0.35539 -0.34289 -0.34092 -0.33840 -0.31026 -0.30907 -0.28454 -0.26821 -0.26050 -0.22660 -0.21144 -0.19122 -0.05965 -0.04113 -0.01897 0.00126 0.03907 0.05640 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22729 0.97863 1.00658 1.08319 0.88172 1.79041 1.79728 1.80729 0.21171 0.21062 0.20968 0.60086 0.68944 0.80957 0.33627 0.54457 0.88325 1.13234 0.85933 0.94567 0.90928 1.01678 1.10323 1.30647 0.23226 0.28766 0.47093 1.15977 0.83030 0.88923 0.73524 0.97848 1.07170 0.87492 0.05889 0.13101 0.28478 1.17440 0.81382 0.73715 0.71889 0.91251 0.85750 0.81594 0.04577 -0.00701 0.27802 1.17434 0.81399 0.76453 0.33586 0.84301 0.91651 0.84160 0.01760 -0.23794 0.21143 1.17447 0.81402 0.77692 0.30727 0.76299 0.95539 0.80801 -0.02153 -0.12479 0.20096 1.17425 0.81409 0.73936 0.55005 0.89714 0.93058 0.82698 0.03010 0.16746 0.27108 1.17438 0.81408 0.75338 0.54472 0.92010 0.93876 0.75581 0.02560 0.15451 0.23519 1.17434 0.81414 0.74902 0.54570 0.92740 0.91202 0.79004 0.08134 0.11899 0.25303 1.17462 0.81398 0.77617 0.50321 0.90159 0.81316 0.78311 -0.01637 0.08285 0.26381 1.17442 0.81421 0.74779 0.61025 0.87631 0.73991 0.96393 0.06071 0.07936 0.17669 1.17417 0.81434 0.72487 0.71389 0.85510 0.95312 0.93410 0.13548 0.23547 0.19273 1.17422 0.81433 0.72502 0.69156 0.85631 0.92578 0.93786 0.11827 0.20527 0.23653 0.51425 0.22335 0.51224 0.22978 0.51114 0.23411 0.51460 0.27563 0.51459 0.27567 0.50499 0.25364 0.50499 0.25365 0.50445 0.23644 0.50750 0.28420 0.50834 0.25851 0.50836 0.25853 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 S O N C C C C C C C C C C H H H H H H H H H H H 0.190566 -0.263958 -0.014309 -0.346987 0.319072 0.346294 -0.401080 -0.316526 -0.366010 -0.096120 -0.243567 -0.733287 -0.685148 0.262404 0.257989 0.254748 0.209774 0.209740 0.241369 0.241362 0.259110 0.208302 0.233148 0.233115 0.00000 4.45738553e-01 8.26694766e-01 -1.26357042e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1330 2.1012 -0.0032 2.3872 -68.7565 -80.6676 -86.9225 1.6382 -0.5906 -0.1613 10.0257 -1.8854 -8.1403 1.6382 -0.5906 -0.1613 16.2513 -62.2788 23.4770 25.4899 26.8898 7.2837 13.3034 -14.2010 6.6140 -1.1296 -3611.9553 -757.8459 -121.7653 50.4126 41.6989 69.0799 0.3677 51.1916 -2.2949 -796.3825 -693.0857 -162.3658 -4.5137 15.6637 16.4348 0 -914.9389329 3.083E-9 9.728E-5 7.4538388,-1.4017449,-6.0520938,1.2179553,-0.4391246,-0.1199568 C01 [X(C10H11N1O1S1)] 0.4457386 0.8266948 -0.0012636 @ 0.000152622 0.000068326 -0.000014213 0.000038199 0.000162592 0.000004113 0.000045809 0.000333975 -0.000007876 -0.000251140 0.000014555 0.000012771 -0.000009346 -0.000077922 -0.000000082 0.000061884 -0.000067486 -0.000002365 0.000049676 0.000149534 0.000001437 -0.000084436 -0.000051038 0.000001401 0.000103135 0.000002344 0.000001869 -0.000187879 -0.000456628 0.000009123 -0.000057335 -0.000163693 -0.000004391 0.000248533 0.000099920 -0.000003193 -0.000068015 0.000126464 -0.000000363 -0.000009423 -0.000041448 0.000000404 0.000015825 0.000012019 0.000002954 0.000005408 0.000004813 0.000002719 0.000030738 0.000009943 -0.000014559 0.000023321 0.000010892 0.000010275 -0.000033079 -0.000013995 0.000011954 -0.000031742 -0.000017043 -0.000013608 -0.000085593 0.000010911 0.000002920 -0.000004184 -0.000042331 0.000000228 0.000023300 -0.000037943 0.000027639 0.000023724 -0.000036759 -0.000029157 182.17809999999997 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285325 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1725.inp" -scrdir="/scratch/" chk=000285325-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 000285325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 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 0 0 2 0 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 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| 0.000458 0.000101 0.004852 0.001620 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.241200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.3993065566 160 368 160 51 51 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 0 182.17809999999997 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379289 0.000000 2.698162 5.630389 0.000000 1.810281 3.735004 2.404285 0.000000 2.667293 4.222016 1.410709 1.431499 0.000000 4.156992 1.401738 4.230938 2.415792 2.824865 0.000000 2.894546 2.489961 3.722984 1.408834 2.486118 1.417450 0.000000 4.020564 3.685255 2.511638 2.456114 1.416867 2.455719 2.871799 0.000000 4.599555 2.382013 3.763435 2.804667 2.434828 1.425758 2.476298 1.401600 0.000000 1.878345 6.204420 1.312288 2.540435 2.270353 4.823102 3.946161 3.620062 4.695010 0.000000 5.640733 1.477223 6.511128 4.297278 5.154358 2.467248 2.890758 4.920206 3.741982 6.836689 0.000000 2.920024 7.698409 2.510157 4.005033 3.720803 6.320470 5.396626 4.998881 6.155628 1.498350 8.283428 0.000000 7.166592 2.412170 7.919016 5.784856 6.531303 3.731229 4.388359 6.096642 4.782182 8.324362 1.525983 9.784616 0.000000 3.115143 2.785489 4.585405 2.181151 3.475603 2.197117 1.092282 3.964063 3.473434 4.559524 2.587472 5.912122 4.103021 0.000000 4.834919 4.561357 2.773241 3.445712 2.171808 3.454897 3.965399 1.093680 2.179866 4.048891 5.887406 5.253256 6.960793 5.057632 0.000000 5.692987 2.546735 4.681482 3.897592 3.437637 2.167007 3.448350 2.180809 1.093656 5.707733 4.021911 7.138674 4.749071 4.355078 2.538357 0.000000 5.345982 2.120893 6.455177 4.179957 5.165837 2.750547 2.830625 5.113062 4.075369 6.657447 1.109710 8.057559 2.189085 2.340193 6.119481 4.491874 0.000000 5.345828 2.120962 6.455155 4.179769 5.165786 2.750541 2.830424 5.113132 4.075508 6.657428 1.109734 8.057520 2.189007 2.339859 6.119661 4.492166 1.802871 0.000000 3.164309 8.132640 3.231888 4.444587 4.330917 6.786718 5.779903 5.632154 6.724249 2.162262 8.620666 1.105357 10.129292 6.188573 5.936870 7.725294 8.449131 8.256646 0.000000 3.164402 8.132769 3.232149 4.444824 4.331176 6.786873 5.780061 5.632364 6.724407 2.162338 8.620733 1.105362 10.129399 6.188681 5.937021 7.725402 8.256758 8.449088 1.782889 0.000000 3.856966 8.188020 2.633003 4.633101 4.017210 6.787818 6.041496 5.108286 6.395617 2.127179 8.924029 1.101576 10.391397 6.686702 5.129344 7.288916 8.755758 8.755766 1.794565 1.794584 0.000000 7.627234 3.384593 8.677333 6.425768 7.323476 4.599944 5.017892 7.028405 5.765341 8.954088 2.169151 10.374068 1.105215 4.512096 7.942793 5.815465 2.534982 2.533850 10.661571 10.661884 11.058847 0.000000 7.620492 2.664308 8.176096 6.160728 6.782093 3.999379 4.810846 6.221021 4.876135 8.667574 2.175738 10.139091 1.103135 4.650195 7.007430 4.698387 3.105689 2.534113 10.436248 10.587994 10.690910 1.792399 0.000000 7.620975 2.665783 8.177283 6.161635 6.783364 4.000704 4.811633 6.222627 4.877828 8.668417 2.175925 10.139873 1.103132 4.650472 7.009139 4.700300 2.533482 3.105784 10.588635 10.436958 10.691867 1.792383 1.789076 0.000000 C10H11NOS 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 0 182.17809999999997 AuxInfo=1/0/N:13,12,11,9,8,7,10,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:24SON2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s1;s3s4;s2;s4s6;s5;s6s8;s1s3;s2;s10;s11;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9280385 0.3388470 0.2898011 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= 5460 NPrTT= 27333 LenC2= 4916 LenP2D= 16373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.83D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -914.671498997044 -914.589199353285 0.082299643759 -914.812499978607 -0.223300625322 -914.894402781347 -0.081902802740 -914.936549650958 -0.042146869611 -914.938524225588 -0.001974574630 -914.938886968161 -0.000362742573 -914.938937617488 -0.000050649327 -914.938946873197 -0.000009255709 -914.938936308251 0.000010564946 -914.938935990012 0.000000318239 -914.938936413785 -0.000000423774 -914.938936474870 -0.000000061085 -914.938936502992 -0.000000028121 -914.938936504204 -0.000000001212 -914.938936504302 -0.000000000098 -914.938936504309 -0.000000000007 -914.938936504301 0.000000000007 -914.938936504 18 9.113416946809e+02 -3.801910739543e+03 1.149230801801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047443. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 4.88D+02 1.68D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.80D+02 2.44D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 1.04D+00 1.07D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.83D-04 2.62D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 8.35D-08 3.70D-05. 10 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 7.18D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.41D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.436 7.435 136.032 -0.001 0.001 66.385 391.328 26.571 313.673 -0.007 -0.001 102.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.200S 2018-03-29T02:34:41.000+02:00 -88.11127 -18.79442 -14.00755 -9.97194 -9.97157 -9.96118 -9.94579 -9.93877 -9.91814 -9.91353 -9.90919 -9.90745 -9.89730 -7.71263 -5.73438 -5.73046 -5.72382 -0.97056 -0.88759 -0.77935 -0.72882 -0.71280 -0.68930 -0.67045 -0.63815 -0.58313 -0.54511 -0.53908 -0.50869 -0.47516 -0.44324 -0.43741 -0.43428 -0.40063 -0.39763 -0.38521 -0.37315 -0.36428 -0.35833 -0.35539 -0.34289 -0.34092 -0.33840 -0.31026 -0.30907 -0.28454 -0.26821 -0.26050 -0.22660 -0.21144 -0.19122 -0.05965 -0.04113 -0.01897 0.00126 0.03907 0.05639 0.08217 0.09160 0.10010 0.10631 0.12452 0.14154 0.14442 0.15299 0.15652 0.15814 0.16634 0.17104 0.17393 0.17986 0.18455 0.19447 0.21318 0.23161 0.24220 0.25388 0.25792 0.26528 0.27015 0.28719 0.28970 0.29149 0.30484 0.32559 0.32727 0.34394 0.34449 0.34782 0.35522 0.37993 0.38051 0.38419 0.39437 0.41870 0.42008 0.42762 0.43663 0.43929 0.44621 0.46127 0.49409 0.50119 0.51297 0.54943 0.55314 0.58341 0.58793 0.59684 0.61849 0.63343 0.64287 0.69710 0.70201 0.72189 0.75435 0.81109 0.82455 0.84591 0.86006 0.89319 0.90451 0.93141 0.93578 0.98161 0.98740 1.00954 1.03225 1.05241 1.06723 1.07412 1.07633 1.10014 1.12006 1.14716 1.16954 1.22231 1.26497 1.27962 1.31330 1.43260 1.45189 1.80363 5.09600 5.12427 5.22485 7.48576 22.28690 22.44561 22.49473 22.53284 22.57693 22.62033 22.62495 22.64056 22.70941 22.77699 31.53711 41.56380 191.75310 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 S O N C C C C C C C C C C H H H H H H H H H H H 0.190549 -0.263944 -0.014309 -0.346935 0.319094 0.346246 -0.401102 -0.316539 -0.365996 -0.096132 -0.243641 -0.733294 -0.685142 0.262428 0.257998 0.254749 0.209798 0.209762 0.241369 0.241361 0.259111 0.208307 0.233147 0.233115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.190549 -0.263944 -0.014309 -0.346935 0.319094 0.346246 -0.138674 -0.058542 -0.111247 -0.096132 0.175919 0.008547 -0.010573 0.00000 4.18814344e-01 -8.40658545e-01 2.31823720e-04 2.19436277e+02 7.43465444e+00 1.36032305e+02 -1.38164981e-03 7.53404091e-04 6.63847727e+01 -4.9462 -0.0017 -0.0013 0.0011 3.0188 8.1673 51.0708 79.9882 110.2129 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 51.0637 79.9502 110.2117 111.9548 114.9695 191.8969 222.5933 234.9699 245.5171 283.1809 355.3543 364.1275 419.8626 436.9494 481.8192 506.4509 530.5512 550.5765 607.3094 608.9195 680.1003 737.1440 786.9716 818.7601 829.1655 847.5763 855.3856 920.5513 960.3928 984.3806 1024.7531 1035.4348 1038.7961 1113.4931 1118.9541 1131.2459 1136.3527 1201.9968 1253.5376 1263.4594 1270.2509 1358.5098 1375.5235 1393.0046 1401.8664 1420.7933 1452.1868 1455.0916 1457.2469 1461.8826 1479.2251 1491.4871 1555.7610 1574.2304 1615.8435 2953.9104 2988.8515 2998.3407 3012.1873 3069.0092 3095.3092 3108.1417 3114.6746 3159.0375 3173.3781 3179.8751 3.8214 1.0918 2.9995 1.9154 3.7339 4.7702 4.1329 3.4624 1.2731 3.8742 5.4093 5.3849 5.5102 2.9979 5.6472 6.4351 7.2344 4.7267 3.3720 6.4833 6.6640 4.0525 5.3107 1.2627 1.4127 1.3449 4.4921 4.0231 1.3390 2.3059 2.5151 1.4163 3.1054 1.5219 1.8750 2.5072 1.4345 2.7228 5.3903 1.1425 1.4254 1.8710 2.1511 1.2658 1.2909 4.8128 2.8331 1.0446 1.1000 1.0400 1.0684 1.1100 7.5927 7.2529 7.2067 1.0552 1.0368 1.0363 1.1075 1.0978 1.0988 1.1014 1.0990 1.0881 1.0916 1.0976 0.0059 0.0041 0.0215 0.0141 0.0291 0.1035 0.1206 0.1126 0.0452 0.1830 0.4025 0.4207 0.5723 0.3372 0.7724 0.9725 1.1998 0.8442 0.7328 1.4163 1.8161 1.2974 1.9378 0.4987 0.5722 0.5693 1.9365 2.0087 0.7276 1.3165 1.5561 0.8946 1.9744 1.1117 1.3831 1.8904 1.0914 2.3178 4.9904 1.0746 1.3551 2.0344 2.3980 1.4471 1.4947 5.7241 3.5202 1.3032 1.3763 1.3094 1.3774 1.4548 10.8276 10.5900 11.0863 5.4250 5.4569 5.4893 5.9203 6.0923 6.2024 6.2691 6.2814 6.3977 6.4770 6.5389 1.1957 0.4481 0.6889 1.6121 0.9820 4.6918 2.6336 3.3204 2.3311 1.4441 0.6251 0.0234 1.5504 6.4574 8.4214 8.7570 0.2884 21.0049 5.7600 11.0130 1.5829 0.4497 22.8576 3.5435 62.2228 18.0768 9.8651 70.5687 0.1037 8.0670 2.1482 2.6666 89.9614 9.4823 14.6075 22.9025 4.7007 206.6622 97.6491 0.0093 0.3301 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