Gaussian 09 GINC-KIMIK2031 CBGUSER 000260458 EM64L-G09RevD.01 19-Feb-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 274.2336999999998 0 1 AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10630.inp" -scrdir="/scratch/" chk=000260458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260458 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 16 16 14 14 14 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 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 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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 2 3 8 9 6 7 25 12 13 20 8 10 21 10 22 23 12 14 15 17 16 20 16 24 18 26 27 19 28 19 29 30 31 1.4446 1.4446 1.7323 1.7932 1.3645 1.4052 1.0245 1.3892 1.3341 1.3066 1.3477 1.5065 1.0837 1.3325 1.0782 1.0823 1.4244 1.4295 1.4285 1.4348 1.4431 1.4833 1.3706 1.0907 1.3725 1.0891 1.0867 1.3708 1.0921 1.428 1.0895 1.0904 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 8 6 6 7 12 4 4 4 8 1 1 7 1 1 10 7 7 9 12 12 14 5 5 11 5 5 16 11 11 16 11 11 18 13 13 14 12 12 19 15 15 19 17 17 18 6 6 13 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 8 9 8 9 9 7 25 25 13 20 8 10 10 7 21 21 10 22 22 9 23 23 14 15 15 11 17 17 16 20 20 16 24 24 18 26 26 14 27 27 19 28 28 19 29 29 18 30 30 13 31 31 118.9662 112.2016 108.6754 112.2027 108.6717 92.8247 117.668 123.0449 119.2871 118.7102 118.7991 129.1592 117.3526 113.4882 110.9261 123.3672 125.7067 110.2433 122.0145 127.7421 112.5177 120.7764 126.706 117.7599 119.0224 123.2177 121.9982 118.2222 119.7796 122.5277 120.4452 117.0271 119.9173 118.9651 121.1176 120.1577 118.7545 121.0878 119.0867 119.6825 121.2308 119.5679 118.1584 122.2737 120.6909 120.8239 118.4852 120.7815 120.6817 118.5368 120.2763 125.754 113.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 3 3 9 9 2 2 3 3 8 8 7 25 6 6 25 25 13 13 12 12 4 4 4 4 10 10 4 4 8 8 1 1 22 22 14 14 15 15 12 12 15 15 12 12 14 14 5 5 11 11 5 5 20 20 5 5 16 16 11 11 24 24 11 11 26 26 12 12 28 28 15 15 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 6 6 7 7 7 7 12 12 13 13 20 20 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 7 21 7 21 7 21 10 22 10 22 10 22 20 20 8 10 8 10 11 17 16 20 13 31 1 21 1 21 9 23 9 23 7 23 7 23 5 17 5 17 16 24 16 24 18 26 18 26 19 28 19 28 14 27 14 27 6 31 6 31 13 27 13 27 19 29 19 29 18 30 18 30 17 30 17 30 111.4933 -68.5119 -111.4911 68.5038 -0.0008 179.994 -114.5849 65.4175 114.5839 -65.4137 -0.0007 -179.9983 -179.9955 -0.0487 -0.0729 179.9444 179.9783 -0.0044 -0.0003 180.0 0.0005 -179.9996 -179.9852 0.0047 -179.9811 0.0242 0.0021 -179.9926 179.9826 -0.0196 -0.0027 179.9951 0.002 -179.9957 179.9994 0.0017 -0.0001 179.9996 -179.9999 -0.0002 0.0003 -179.9998 -179.9999 0.0 0.0001 180.0 -179.9997 0.0002 179.9999 -0.0001 0.0002 -179.9998 -0.0003 179.9997 179.9999 -0.0002 0.0131 -179.9779 -179.987 0.0219 -0.0001 179.9999 180.0 0.0 0.0001 -179.9999 -179.9999 0.0002 -0.0001 -180.0 180.0 0.0 -0.0001 179.9998 179.9999 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8641 LenP2D= 27652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.34D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00987 0.01084 0.01295 0.01556 0.01623 0.01672 0.01689 0.01703 0.01736 0.01738 0.01763 0.01842 0.01880 0.01930 0.01939 0.01981 0.02004 0.02078 0.02092 0.02129 0.02168 0.02218 0.02230 0.02278 0.02408 0.03529 0.07588 0.10001 0.10762 0.11384 0.12613 0.13860 0.15652 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16036 0.16121 0.16429 0.21358 0.22004 0.22104 0.22365 0.22720 0.22815 0.23765 0.24431 0.24612 0.24932 0.25010 0.25030 0.25178 0.29349 0.31735 0.33528 0.34243 0.34575 0.34751 0.34793 0.34885 0.35037 0.35343 0.35559 0.35851 0.36214 0.36704 0.37745 0.38611 0.39135 0.40254 0.40766 0.42523 0.43616 0.45720 0.46059 0.48730 0.49906 0.51212 0.52113 0.52634 0.56511 0.58475 0.66477 0.98380 RFO step: Lambda=-2.65726381D-07. 1 2 0.00101055 0.00000087 0.00000031 0.00000009 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 R26 R27 R28 R29 R30 R31 R32 R33 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.08976 3.08976 3.53440 3.63063 2.59982 2.62922 1.94993 2.61314 2.56257 2.49013 2.58497 2.82459 2.05242 2.55310 2.05803 2.07225 2.74664 2.70820 2.70405 2.71013 2.72709 2.77889 2.63121 2.07123 2.64057 2.07258 2.07048 2.63839 2.06749 2.70876 2.06998 2.06989 2.09682 2.06987 1.95767 1.91929 1.95767 1.91929 1.57748 2.08281 2.12045 2.07993 2.06033 2.04752 2.19995 2.05246 2.03077 1.90269 2.08360 2.29689 1.89254 2.06756 2.32309 2.02129 2.11037 2.15153 2.04652 2.08334 2.15333 2.14500 2.06073 2.07745 2.14214 2.08758 2.05347 2.08656 2.08834 2.10829 2.09967 2.08031 2.10320 2.08582 2.08852 2.10884 2.09977 2.05173 2.13169 2.10145 2.09662 2.08512 2.10470 2.09454 2.08394 2.13640 2.12805 2.01873 1.95140 -1.19020 -1.95137 1.19022 0.00001 -3.14159 -1.98655 1.15506 1.98652 -1.15506 -0.00002 3.14159 3.14137 -0.00008 0.00011 -3.14149 3.14157 -0.00003 -0.00007 3.14157 0.00009 -3.14149 -3.14016 -0.00047 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 0.00002 -3.14159 -3.14159 -0.00001 0.00004 3.14158 -3.14155 -0.00001 -0.00003 3.14158 3.14156 -0.00001 0.00000 -3.14159 -3.14159 0.00001 3.14154 -0.00004 0.00000 -3.14158 -0.00009 3.14156 3.14149 -0.00005 -0.00087 -3.14068 3.14073 0.00093 0.00005 -3.14159 -3.14156 -0.00002 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00010 -0.00010 0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00007 0.00008 0.00003 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00009 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00009 -0.00010 0.00002 0.00007 -0.00009 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 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 -0.00006 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 0.00000 0.00003 -0.00003 0.00003 -0.00003 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 -0.00036 -0.00036 0.00011 0.00008 -0.00004 -0.00026 0.00007 0.00001 0.00006 0.00006 0.00006 0.00005 0.00006 0.00001 0.00005 -0.00002 0.00009 -0.00003 -0.00006 -0.00008 0.00003 0.00002 0.00004 0.00000 0.00005 0.00000 -0.00003 0.00006 0.00002 -0.00006 0.00000 -0.00002 0.00006 -0.00027 0.00009 0.00010 0.00008 0.00010 -0.00002 0.00011 -0.00011 0.00000 -0.00005 -0.00024 -0.00015 0.00013 0.00002 -0.00001 0.00045 -0.00045 0.00004 0.00033 -0.00036 -0.00002 0.00020 -0.00018 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00004 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0.00009 0.00004 -0.00012 -0.00008 -0.00152 0.00051 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00012 0.00007 0.00007 0.00002 0.00095 -0.00097 0.00099 -0.00093 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 3.08944 3.08944 3.53424 3.63029 2.59993 2.62921 1.94993 2.61312 2.56270 2.49026 2.58512 2.82434 2.05243 2.55315 2.05801 2.07223 2.74673 2.70821 2.70397 2.71011 2.72702 2.77861 2.63116 2.07121 2.64063 2.07256 2.07047 2.63841 2.06749 2.70864 2.06996 2.06988 2.09685 2.06951 1.95788 1.91934 1.95788 1.91934 1.57740 2.08296 2.12021 2.08001 2.06031 2.04745 2.19992 2.05262 2.03064 1.90280 2.08443 2.29595 1.89268 2.06820 2.32230 2.02125 2.11066 2.15127 2.04651 2.08330 2.15337 2.14498 2.06078 2.07743 2.14216 2.08753 2.05349 2.08659 2.08836 2.10823 2.09971 2.08038 2.10309 2.08582 2.08850 2.10886 2.09980 2.05177 2.13162 2.10145 2.09653 2.08521 2.10469 2.09445 2.08405 2.13653 2.12795 2.01871 1.95144 -1.19015 -1.95143 1.19016 0.00000 -3.14159 -1.98675 1.15486 1.98672 -1.15487 -0.00001 3.14159 -3.14156 0.00002 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14157 -0.00003 -3.14157 3.14150 0.00004 3.14159 0.00000 0.00001 -3.14159 3.14158 0.00000 -0.00002 3.14159 0.00002 -3.14159 -3.14158 -0.00001 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14156 3.14157 -0.00003 0.00008 3.14154 -3.14146 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000027 0.004244 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.706351e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 2 3 8 9 6 7 25 12 13 20 8 10 21 10 22 23 12 14 15 17 16 20 16 24 18 26 27 19 28 19 29 30 31 1.635 1.635 1.8703 1.9212 1.3758 1.3913 1.0319 1.3828 1.3561 1.3177 1.3679 1.4947 1.0861 1.351 1.0891 1.0966 1.4535 1.4331 1.4309 1.4341 1.4431 1.4705 1.3924 1.096 1.3973 1.0968 1.0956 1.3962 1.0941 1.4334 1.0954 1.0953 1.1096 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 8 6 6 7 12 4 4 4 8 1 1 7 1 1 10 7 7 9 12 12 14 5 5 11 5 5 16 11 11 16 11 11 18 13 13 14 12 12 19 15 15 19 17 17 18 6 6 13 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 8 9 8 9 9 7 25 25 13 20 8 10 10 7 21 21 10 22 22 9 23 23 14 15 15 11 17 17 16 20 20 16 24 24 18 26 26 14 27 27 19 28 28 19 29 29 18 30 30 13 31 31 118.5946 112.166 109.9674 112.1663 109.967 90.3832 119.3362 121.4927 119.1711 118.0482 117.3143 126.0481 117.5972 116.3547 109.0162 119.3814 131.6024 108.4347 118.4623 133.103 115.8113 120.9152 123.2736 117.2567 119.3667 123.3765 122.8997 118.0712 119.0291 122.7355 119.6095 117.655 119.5509 119.6529 120.7962 120.302 119.1932 120.5048 119.5089 119.6636 120.8275 120.3077 117.5553 122.137 120.404 120.1277 119.4683 120.5904 120.0085 119.4011 122.4067 121.9285 115.6648 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 9 9 2 2 3 3 8 8 7 25 6 6 25 25 13 13 12 12 4 4 4 4 10 10 4 4 8 8 1 1 22 22 14 14 15 15 12 12 15 15 12 12 14 14 5 5 11 11 5 5 20 20 5 5 16 16 11 11 24 24 11 11 26 26 12 12 28 28 15 15 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 6 6 7 7 7 7 12 12 13 13 20 20 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 7 21 7 21 7 21 10 22 10 22 10 22 20 20 8 10 8 10 11 17 16 20 13 31 1 21 1 21 9 23 9 23 7 23 7 23 5 17 5 17 16 24 16 24 18 26 18 26 19 28 19 28 14 27 14 27 6 31 6 31 13 27 13 27 19 29 19 29 18 30 18 30 17 30 17 111.8069 -68.1935 -111.8053 68.1943 0.0006 -179.9998 -113.8207 66.1799 113.819 -66.1803 -0.001 179.9997 -180.0127 -0.0049 0.0063 -179.9941 -180.0013 -0.0017 -0.0042 -180.001 0.0054 -179.9938 180.0818 -0.027 179.9995 -0.0001 -0.0001 -179.9997 179.9996 0.0004 -0.0007 180.0 0.0011 -179.9996 -179.9997 -0.0005 0.0024 179.9993 -179.9973 -0.0005 -0.0018 179.9995 179.9979 -0.0008 0.0001 -179.9999 -179.9996 0.0004 179.9973 -0.0023 0.0003 -179.9993 -0.0049 -180.0021 179.9943 -0.0029 -0.05 180.0525 -180.0492 0.0533 0.003 180.0002 180.0016 -0.0012 0.0004 180.0 -179.9996 0.0 0.0003 180.0002 -180.0002 -0.0003 -0.0006 -180.0006 179.9997 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 274.2336999999998 AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444622 0.000000 1.444626 2.489029 0.000000 3.933860 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8.868660 0.000000 8.157796 8.766545 8.768014 5.601399 1.382812 4.229126 6.463303 6.354280 8.818623 7.912578 1.453458 0.000000 7.042843 7.826252 7.827076 3.682732 1.356052 2.444544 4.832376 5.174331 7.242497 6.139137 2.810021 2.348299 0.000000 9.474772 10.204792 10.206227 6.067017 2.863126 4.888289 7.271759 7.604453 9.676990 8.536035 1.433120 2.464608 2.449642 0.000000 10.644041 11.230874 11.232786 7.854699 3.774302 6.519676 8.847053 8.828839 11.235098 10.255220 1.430923 2.489965 4.238618 2.521448 0.000000 8.401076 9.192800 9.193866 4.788402 2.457221 3.717327 6.058530 6.543029 8.439547 7.250968 2.441482 2.786660 1.443115 1.392376 3.773670 0.000000 8.395516 8.883572 8.885211 6.461388 2.415643 5.100151 7.099476 6.718819 9.334963 8.589828 2.488429 1.434139 3.650645 3.776593 2.851109 4.220797 0.000000 10.794804 11.292059 11.294095 8.450590 4.231416 7.078459 9.284758 9.061291 11.607641 10.747628 2.453117 2.849369 5.041247 3.785137 1.397332 4.893360 2.457824 0.000000 9.745783 10.185780 10.187697 7.833198 3.696470 6.464580 8.495330 8.098875 10.726446 9.985134 2.844759 2.454987 4.802637 4.276492 2.456540 5.071989 1.396174 1.433416 0.000000 6.005035 6.879393 6.879539 2.300626 2.443735 1.317720 3.573335 4.187485 5.946641 4.768759 4.279932 3.703090 1.470525 3.771745 5.709064 2.492988 4.859119 6.480119 6.120055 0.000000 2.582818 3.353294 3.353306 2.924545 4.426005 2.809893 2.241345 1.086094 3.749709 3.493653 6.908880 5.611490 4.790466 7.136774 8.101454 6.219446 5.814580 8.212985 7.171819 4.082880 0.000000 2.621373 3.328886 3.328882 4.677853 8.553520 5.862405 3.481867 3.743269 1.089062 2.241021 10.964789 9.906864 8.299822 10.724560 12.319049 9.465697 10.418504 12.696567 11.808646 6.974673 4.778004 0.000000 3.749587 4.741154 4.741130 2.718389 6.938761 4.091424 2.262936 3.434814 2.157191 1.096588 9.135118 8.319570 6.338251 8.633868 10.552025 7.287046 9.139041 11.168858 10.522463 4.889725 4.449838 2.699583 0.000000 10.496294 11.236437 11.237966 6.956869 3.959173 5.853656 8.216067 8.627935 10.604628 9.419260 2.193037 3.466008 3.453609 1.096049 2.773206 2.168577 4.673402 4.161282 4.941356 4.659687 8.201378 11.633813 9.431674 0.000000 4.718792 5.723193 5.723186 1.031856 4.806470 2.107280 2.097624 3.363598 3.955529 2.621163 6.816130 6.152834 4.006412 6.224391 8.245009 4.865122 7.154451 8.976547 8.491590 2.536205 3.936754 4.844901 2.429449 7.003291 0.000000 11.579568 12.190888 12.192868 8.584361 4.669822 7.292105 9.659828 9.741215 12.065773 11.025535 2.186639 3.481661 4.906674 2.764669 1.096765 4.146151 3.947874 2.170552 3.455081 6.353916 9.066434 13.141584 11.241308 2.563974 8.874749 0.000000 8.688856 9.528442 9.529320 4.829488 3.430841 4.007534 6.187634 6.878303 8.482866 7.216206 3.444482 3.881275 2.201834 2.168574 4.682640 1.095649 5.315273 5.889367 6.151772 2.690820 6.717527 9.456741 7.086760 2.515008 4.670872 4.880344 0.000000 7.617203 8.048922 8.050394 6.167367 2.603018 4.868131 6.606531 6.046263 8.717581 8.099141 3.467027 2.169202 3.954906 4.631915 3.944865 4.824330 1.094069 3.463865 2.184352 4.917466 5.066230 9.786032 8.754628 5.605845 6.973432 5.041599 5.891146 0.000000 11.828672 12.293453 12.295636 9.545935 5.326373 8.173615 10.371245 10.117975 12.683566 11.837628 3.448039 3.944623 6.117815 4.681634 2.165392 5.880441 3.441469 1.095384 2.190750 7.564748 9.245955 13.772066 12.264174 4.879670 10.067718 2.503866 6.832136 4.363047 0.000000 10.109052 10.465608 10.467595 8.574816 4.576737 7.228792 9.109973 8.570876 11.243633 10.604534 3.939971 3.449360 5.772225 5.371829 3.440428 6.140090 2.163039 2.189979 1.095337 7.020434 7.579140 12.311722 11.219075 6.020609 9.302316 4.350027 7.226067 2.526065 2.510006 0.000000 6.539058 7.452870 7.453206 2.551322 3.408608 2.124642 3.940117 4.827944 6.157225 4.869785 4.843680 4.540139 2.192490 4.025552 6.261773 2.635628 5.803965 7.190682 6.993196 1.109591 4.922180 7.110632 4.738201 4.720480 2.314954 6.756995 2.357715 5.960358 8.249873 7.947451 0.000000 0.7458759 0.1054133 0.0945451 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8551 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1250.81258077305 -1250.52217201740 0.290408755647 -1251.08737751925 -0.565205501852 -1251.03274700171 0.054630517547 -1251.29010420125 -0.257357199544 -1251.33780739395 -0.047703192695 -1251.34588202651 -0.008074632561 -1251.34945927399 -0.003577247479 -1251.34989563113 -0.000436357143 -1251.34994336361 -0.000047732480 -1251.34994838136 -0.000005017748 -1251.34992490254 0.000023478813 -1251.34992469511 0.000000207438 -1251.34992513002 -0.000000434909 -1251.34992522015 -0.000000090137 -1251.34992523764 -0.000000017487 -1251.34992523894 -0.000000001298 -1251.34992523898 -0.000000000038 -1251.34992523901 -0.000000000037 -1251.34992523900 0.000000000016 -1251.34992524 20 1.248285702483e+03 -5.899072681840e+03 1.917017482099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27888324e+00 3.34354951e+00 9.27218122e-05 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.050457306 0.119943848 0.000035166 -0.045265001 -0.092735516 -0.170348321 -0.045064432 -0.092885407 0.170315503 -0.014178372 -0.017696306 0.000051648 0.001167078 -0.018371419 0.000001954 -0.001523850 -0.001573493 -0.000027482 -0.001325351 0.034308367 -0.000015420 0.060949240 0.005291381 -0.000022538 -0.026994524 0.031702896 0.000029198 0.024300025 0.006717611 -0.000020203 0.011215258 0.005115580 -0.000002099 -0.018722983 -0.005564492 0.000002759 -0.005543589 0.016790472 0.000008237 0.015660458 -0.003100851 -0.000002879 -0.002106291 0.017389185 -0.000000465 -0.014086969 0.001959211 0.000001450 -0.018455447 0.008382629 0.000002702 0.005554967 -0.016613640 -0.000000077 0.015844803 -0.010295391 -0.000002401 0.018219161 -0.006305652 -0.000009492 -0.000668883 -0.004409164 -0.000005780 -0.008235927 -0.003006382 0.000005161 -0.003553008 0.008133270 0.000005433 0.002762507 0.002620300 -0.000000557 -0.000198476 0.005095869 -0.000003340 0.004447990 0.002745502 -0.000000883 -0.001182155 0.005941812 0.000000136 -0.001584524 0.000347418 0.000000392 0.004177657 -0.000620717 -0.000000798 -0.000336034 -0.003537246 0.000000329 -0.005730635 0.004230326 0.000002667 0.170348321 0.034051675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1251.42671252323 -1251.42673359805 -0.000021074821 -1251.42672548227 0.000008115778 -1251.42673441702 -0.000008934746 -1251.42673471375 -0.000000296735 -1251.42673477517 -0.000000061424 -1251.42673478430 -0.000000009122 -1251.42673478475 -0.000000000455 -1251.42673478479 -0.000000000035 -1251.42673478481 -0.000000000025 -1251.42673478 10 1.246415309508e+03 -5.822976188946e+03 1.880415768734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288125 -18.753852 -18.753850 -14.100095 -14.069992 -14.009954 -9.998767 -9.968758 -9.968674 -9.965473 -9.963033 -9.957004 -9.940008 -9.939750 -9.937732 -9.935486 -9.926922 -9.926563 -9.924936 -9.918531 -7.880227 -5.899597 -5.898598 -5.897389 -0.977655 -0.959020 -0.883991 -0.862685 -0.837494 -0.791920 -0.779662 -0.751971 -0.710475 -0.700596 -0.686771 -0.662156 -0.632041 -0.596004 -0.584297 -0.558986 -0.556741 -0.541616 -0.513638 -0.509321 -0.489148 -0.478023 -0.453758 -0.443123 -0.422502 -0.420075 -0.416060 -0.410765 -0.408011 -0.397307 -0.394945 -0.393701 -0.385609 -0.384272 -0.374833 -0.342846 -0.330848 -0.323987 -0.319524 -0.291425 -0.276556 -0.261936 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22740 0.97729 1.00597 1.13654 0.61677 1.79765 1.79721 1.79686 0.20949 0.20918 0.20780 0.70474 0.70198 0.71158 0.52991 0.47242 0.30413 1.13290 0.85890 0.98097 1.01985 1.21157 1.13643 0.89945 0.50402 0.45687 0.33373 1.13290 0.85890 0.98097 1.01985 1.21140 1.13663 0.89942 0.50393 0.45698 0.33371 1.15914 0.83109 0.82952 0.74166 0.92349 0.97434 1.19928 0.10765 0.18869 0.45853 1.15977 0.83024 0.88928 0.77257 1.05791 1.02965 0.82798 0.11453 0.05270 0.26982 1.15992 0.83006 0.90744 0.77340 0.84510 1.15902 0.85355 -0.08485 0.21410 0.25168 1.17438 0.81426 0.77336 0.22177 0.85214 0.91629 0.81350 -0.08565 -0.22272 0.20182 1.17430 0.81419 0.73572 0.70320 0.81885 0.91001 0.88948 0.12059 0.07838 0.26664 1.17452 0.81404 0.75992 0.64692 0.96586 0.80303 0.78362 0.14507 0.02244 0.23939 1.17439 0.81415 0.75913 0.49703 0.89847 0.94236 0.77163 0.02351 0.12084 0.24073 1.17435 0.81390 0.75898 0.40948 0.92168 0.91778 0.76994 -0.22243 -0.17220 0.21025 1.17438 0.81382 0.76559 0.41122 0.86604 0.93719 0.77503 0.14265 -0.01618 0.21951 1.17439 0.81401 0.77121 0.35582 0.91671 0.88105 0.77996 -0.02691 -0.04580 0.20692 1.17440 0.81400 0.75623 0.54799 0.94440 0.92711 0.73494 0.11497 0.06257 0.23130 1.17438 0.81405 0.75316 0.55158 0.91983 0.93418 0.76055 0.10933 0.12036 0.24771 1.17437 0.81407 0.75370 0.52253 0.92174 0.93269 0.76389 0.02468 0.15810 0.25752 1.17441 0.81401 0.75781 0.54492 0.94682 0.91796 0.74124 0.06579 0.12141 0.22454 1.17442 0.81413 0.75614 0.53982 0.93687 0.91918 0.74427 0.12529 -0.00792 0.24098 1.17443 0.81414 0.75728 0.53859 0.91399 0.94272 0.74395 -0.04254 0.13262 0.24371 1.17434 0.81409 0.76563 0.52397 0.89803 0.91155 0.79740 0.05533 0.22291 0.24100 0.49566 0.18399 0.50018 0.21173 0.50690 0.23882 0.51446 0.23837 0.49226 0.22919 0.51471 0.24883 0.51409 0.26029 0.51116 0.21731 0.51520 0.25095 0.51475 0.24820 0.51397 0.27694 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 25 26 27 28 29 30 31 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.852059 -0.534686 -0.534684 -0.413391 -0.004441 0.090575 0.540866 -0.511358 -0.354817 -0.242253 0.418265 -0.089251 0.172654 -0.307918 -0.385121 -0.323316 -0.308891 -0.243196 -0.218884 -0.404268 0.320359 0.288086 0.254283 0.247175 0.278548 0.236463 0.225618 0.271530 0.233849 0.237051 0.209094 0.00000 2.62231674e+00 3.56174690e+00 -1.85052422e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6653 9.0531 -0.0047 11.2420 -123.8556 -108.6445 -137.6178 -37.5210 0.0030 0.0038 -0.4829 14.7281 -14.2452 -37.5210 0.0030 0.0038 395.7163 77.1793 -0.2517 113.3305 202.4430 -0.2998 75.2415 24.0118 -0.0711 -0.0293 -11881.1263 -1576.4388 -290.2183 -1331.1098 1.7002 -400.8417 -0.1034 1.7630 -0.0766 -2416.2988 -2492.9915 -395.4344 0.1912 0.4454 -118.4435 0 -1251.4267348 7.321E-9 4.381E-5 -0.3590515,10.9499853,-10.5909339,-27.8959241,0.0022313,0.0028149 C01 [X(C14H11N3O2S1)] 2.6223167 3.5617469 -0.0018505 @ -0.000010996 -0.000034806 -0.000001211 0.000002798 0.000025161 0.000098163 0.000003749 0.000025198 -0.000098463 -0.000024625 0.000042940 0.000018561 0.000023444 -0.000061671 0.000014503 -0.000021955 -0.000065600 0.000006455 -0.000067306 0.000052825 0.000006949 -0.000099894 -0.000105361 0.000000528 -0.000016747 -0.000106941 0.000001169 0.000093223 -0.000033100 -0.000001303 0.000056759 0.000026652 0.000003229 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AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000260458 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2336999999998 0 1 AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11205.inp" -scrdir="/scratch/" chk=000260458-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260458 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 16 16 14 14 14 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 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 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| 0.000152 0.000046 0.026689 0.009469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.7184033347 230 536 230 74 74 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 31 31 31 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 0 0 0 0 0 0 0 274.2336999999998 AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635030 0.000000 1.635031 2.811690 0.000000 4.023484 5.027310 5.027298 0.000000 6.911330 7.592543 7.593610 4.221281 0.000000 4.702533 5.599954 5.600011 1.375768 2.847505 0.000000 2.652647 3.744622 3.744614 1.391321 5.094767 2.388328 0.000000 1.870322 2.911866 2.911872 2.459042 5.072073 2.871841 1.367909 0.000000 1.921246 2.917177 2.917171 3.665817 7.467297 4.799669 2.412056 2.690233 0.000000 2.675469 3.747660 3.747640 2.469153 6.534656 3.738437 1.494710 2.433241 1.351042 0.000000 9.402471 10.047480 10.049115 6.448179 2.491605 5.130330 7.484397 7.558352 9.886288 8.868660 0.000000 8.157796 8.766545 8.768014 5.601399 1.382812 4.229126 6.463302 6.354280 8.818622 7.912578 1.453458 0.000000 7.042844 7.826252 7.827077 3.682733 1.356051 2.444545 4.832376 5.174331 7.242497 6.139137 2.810020 2.348298 0.000000 9.474771 10.204791 10.206227 6.067017 2.863126 4.888289 7.271758 7.604453 9.676989 8.536034 1.433120 2.464608 2.449642 0.000000 10.644041 11.230874 11.232786 7.854699 3.774303 6.519676 8.847053 8.828839 11.235097 10.255220 1.430923 2.489966 4.238618 2.521448 0.000000 8.401076 9.192799 9.193865 4.788402 2.457221 3.717326 6.058529 6.543028 8.439547 7.250968 2.441482 2.786660 1.443115 1.392375 3.773670 0.000000 8.395516 8.883571 8.885211 6.461387 2.415643 5.100150 7.099475 6.718819 9.334963 8.589828 2.488429 1.434138 3.650644 3.776592 2.851109 4.220796 0.000000 10.794804 11.292060 11.294095 8.450591 4.231417 7.078460 9.284758 9.061292 11.607641 10.747628 2.453117 2.849369 5.041247 3.785137 1.397332 4.893360 2.457824 0.000000 9.745783 10.185780 10.187697 7.833198 3.696470 6.464580 8.495330 8.098874 10.726445 9.985134 2.844760 2.454986 4.802636 4.276492 2.456541 5.071989 1.396174 1.433417 0.000000 6.005035 6.879393 6.879539 2.300626 2.443734 1.317720 3.573334 4.187485 5.946640 4.768758 4.279932 3.703090 1.470525 3.771744 5.709064 2.492988 4.859118 6.480119 6.120056 0.000000 2.582818 3.353294 3.353306 2.924545 4.426006 2.809893 2.241345 1.086094 3.749708 3.493653 6.908881 5.611490 4.790467 7.136774 8.101454 6.219446 5.814580 8.212986 7.171819 4.082880 0.000000 2.621373 3.328887 3.328882 4.677853 8.553519 5.862404 3.481867 3.743269 1.089062 2.241022 10.964789 9.906863 8.299822 10.724560 12.319049 9.465696 10.418504 12.696568 11.808646 6.974673 4.778003 0.000000 3.749587 4.741154 4.741130 2.718389 6.938760 4.091424 2.262936 3.434815 2.157191 1.096588 9.135118 8.319569 6.338251 8.633868 10.552025 7.287045 9.139041 11.168859 10.522463 4.889725 4.449838 2.699583 0.000000 10.496295 11.236438 11.237967 6.956870 3.959173 5.853656 8.216067 8.627936 10.604628 9.419260 2.193038 3.466009 3.453609 1.096049 2.773206 2.168578 4.673402 4.161282 4.941357 4.659688 8.201378 11.633813 9.431674 0.000000 4.718793 5.723193 5.723186 1.031856 4.806469 2.107280 2.097623 3.363599 3.955529 2.621162 6.816130 6.152834 4.006412 6.224390 8.245008 4.865122 7.154451 8.976547 8.491590 2.536204 3.936755 4.844901 2.429449 7.003291 0.000000 11.579568 12.190888 12.192869 8.584362 4.669823 7.292105 9.659827 9.741216 12.065772 11.025535 2.186639 3.481662 4.906673 2.764669 1.096765 4.146152 3.947874 2.170552 3.455082 6.353917 9.066435 13.141585 11.241308 2.563974 8.874749 0.000000 8.688856 9.528443 9.529320 4.829489 3.430841 4.007535 6.187634 6.878304 8.482866 7.216205 3.444482 3.881276 2.201834 2.168575 4.682640 1.095650 5.315273 5.889368 6.151773 2.690820 6.717528 9.456741 7.086760 2.515008 4.670872 4.880345 0.000000 7.617204 8.048922 8.050395 6.167368 2.603019 4.868131 6.606532 6.046263 8.717581 8.099141 3.467027 2.169201 3.954906 4.631914 3.944865 4.824330 1.094069 3.463865 2.184351 4.917467 5.066231 9.786033 8.754629 5.605846 6.973432 5.041599 5.891147 0.000000 11.828672 12.293453 12.295637 9.545935 5.326373 8.173615 10.371245 10.117975 12.683565 11.837628 3.448039 3.944623 6.117814 4.681634 2.165392 5.880441 3.441469 1.095384 2.190751 7.564748 9.245955 13.772066 12.264174 4.879671 10.067717 2.503866 6.832137 4.363046 0.000000 10.109052 10.465608 10.467595 8.574816 4.576738 7.228791 9.109973 8.570876 11.243633 10.604534 3.939971 3.449359 5.772225 5.371829 3.440428 6.140090 2.163039 2.189979 1.095337 7.020434 7.579140 12.311722 11.219075 6.020610 9.302315 4.350027 7.226067 2.526064 2.510005 0.000000 6.539058 7.452870 7.453206 2.551322 3.408608 2.124642 3.940116 4.827945 6.157224 4.869784 4.843680 4.540140 2.192491 4.025552 6.261774 2.635628 5.803965 7.190683 6.993197 1.109591 4.922181 7.110632 4.738200 4.720481 2.314954 6.756996 2.357715 5.960359 8.249874 7.947451 0.000000 C14H11N3O2S 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 0 0 0 0 0 0 0 274.2336999999998 AuxInfo=1/0/N:18,19,15,17,14,16,10,9,20,8,11,13,7,12,6,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:31SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s4;s4;s1s7;s1;s7s9;;s5s11;s5;s11;s11;s13s14;s12;s15;s17s18;s6s13;s8;s9;s10;s14;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7458760 0.1054133 0.0945451 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= 10731 NPrTT= 55067 LenC2= 8551 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1250.85390410586 -1249.16111381917 1.692790286686 -1250.62176029042 -1.460646471248 -1251.17612460005 -0.554364309626 -1251.36779268486 -0.191668084810 -1251.40751285399 -0.039720169133 -1251.42412427486 -0.016611420871 -1251.42610840127 -0.001984126410 -1251.42661178442 -0.000503383151 -1251.42663796341 -0.000026178991 -1251.42663877018 -0.000000806764 -1251.42672455095 -0.000085780767 -1251.42671799746 0.000006553489 -1251.42672497077 -0.000006973316 -1251.42672500636 -0.000000035590 -1251.42672516910 -0.000000162733 -1251.42672518453 -0.000000015439 -1251.42672518562 -0.000000001090 -1251.42672518571 -0.000000000085 -1251.42672518571 0.000000000000 -1251.42672519 20 1.246415422798e+03 -5.822976581549e+03 1.880416030231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035451. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 1.57D+03 2.70D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 3.23D+02 5.11D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 2.12D+00 2.43D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 1.80D-03 8.06D-03. 82 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 6.91D-07 1.42D-04. 22 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 7.01D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 5.96D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.104 7.262 238.543 0.025 -0.021 97.907 798.958 -18.144 585.128 0.120 -0.036 226.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1969.300S 2018-02-19T16:45:20.000+01:00 -88.28813 -18.75385 -18.75385 -14.10009 -14.06999 -14.00995 -9.99877 -9.96875 -9.96867 -9.96547 -9.96303 -9.95700 -9.94000 -9.93974 -9.93773 -9.93548 -9.92692 -9.92656 -9.92493 -9.91853 -7.88023 -5.89960 -5.89860 -5.89739 -0.97765 -0.95902 -0.88399 -0.86269 -0.83749 -0.79192 -0.77966 -0.75197 -0.71047 -0.70060 -0.68677 -0.66216 -0.63204 -0.59600 -0.58430 -0.55898 -0.55674 -0.54162 -0.51364 -0.50932 -0.48915 -0.47802 -0.45376 -0.44312 -0.42250 -0.42007 -0.41606 -0.41076 -0.40801 -0.39731 -0.39494 -0.39370 -0.38561 -0.38427 -0.37483 -0.34284 -0.33085 -0.32398 -0.31952 -0.29142 -0.27656 -0.26194 -0.24990 -0.23862 -0.23183 -0.22950 -0.22484 -0.22319 -0.21529 -0.20277 -0.12717 -0.10440 -0.07860 -0.06403 -0.04407 -0.03480 -0.02503 0.00492 0.00741 0.02651 0.03579 0.05662 0.06072 0.08213 0.08945 0.09358 0.09803 0.11070 0.11174 0.12189 0.12848 0.13546 0.14559 0.15699 0.16364 0.17787 0.18897 0.20087 0.20693 0.21612 0.21864 0.23011 0.23415 0.23925 0.25091 0.26311 0.26410 0.26531 0.26919 0.29119 0.29155 0.30061 0.30937 0.31351 0.31433 0.31669 0.32726 0.33424 0.33472 0.33669 0.34437 0.34493 0.35142 0.35535 0.36140 0.36835 0.37588 0.38491 0.38661 0.39527 0.39609 0.39919 0.40828 0.41338 0.42413 0.42918 0.43208 0.43517 0.45527 0.47060 0.49263 0.50264 0.50793 0.51367 0.52458 0.54384 0.54827 0.57000 0.57349 0.58018 0.58474 0.61099 0.61187 0.62110 0.63327 0.63860 0.65577 0.67709 0.68067 0.68476 0.69579 0.70850 0.71730 0.72940 0.75239 0.75579 0.77153 0.77906 0.78790 0.82170 0.84085 0.87900 0.88532 0.90325 0.91316 0.91920 0.93204 0.93483 0.94770 0.95711 0.97383 0.98291 1.01582 1.03256 1.07989 1.09917 1.10471 1.12821 1.16329 1.17702 1.19054 1.20762 1.23013 1.28434 1.29909 1.31907 1.37327 1.41112 1.44074 1.45267 1.47085 1.53258 5.05470 5.09674 5.13173 7.34166 22.25747 22.26857 22.42842 22.46937 22.49255 22.55200 22.55621 22.61074 22.62282 22.65231 22.65579 22.66815 22.73278 22.75529 31.42673 31.50411 31.55229 41.40256 41.43444 191.57538 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 25 26 27 28 29 30 31 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.852049 -0.534682 -0.534680 -0.413400 -0.004507 0.090581 0.540891 -0.511386 -0.354830 -0.242262 0.418259 -0.089155 0.172779 -0.307891 -0.385188 -0.323379 -0.308914 -0.243202 -0.218904 -0.404288 0.320375 0.288089 0.254288 0.247167 0.278549 0.236477 0.225614 0.271538 0.233852 0.237055 0.209103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N C C C C C C C C C C C C C C 0.852049 -0.534682 -0.534680 -0.134850 -0.004507 0.090581 0.540891 -0.191011 -0.066741 0.012027 0.418259 -0.089155 0.172779 -0.060724 -0.148711 -0.097765 -0.037376 -0.009350 0.018151 -0.195184 0.00000 2.74229419e+00 -3.47021638e+00 2.02610294e-03 4.44103849e+02 7.26239749e+00 2.38543065e+02 2.54651226e-02 -2.05590097e-02 9.79067478e+01 -5.2028 -3.6755 -0.0011 -0.0009 0.0014 2.8753 23.5283 29.6194 38.3918 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3383 29.5939 38.2620 68.5356 119.1008 121.1198 144.4290 169.8966 190.6440 210.2071 226.4634 260.4799 290.9673 309.0201 333.5523 352.2900 398.0768 408.5364 420.8833 449.2640 476.8879 481.0694 515.0240 539.3646 553.0222 573.8180 574.7117 597.5440 622.8191 650.6865 656.2316 685.6668 736.0750 743.7882 765.1315 765.1768 797.5834 798.9702 806.8145 838.0291 886.5673 903.9601 904.9208 919.7946 920.3856 926.2168 965.6250 976.9012 984.7659 999.9870 1015.8201 1038.4141 1063.6391 1114.0103 1125.3962 1151.2715 1167.5074 1204.2139 1222.8088 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