Gaussian 09 GINC-KIMIK2080 CBGUSER 000149370 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.26649999999984 0 1 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1129.inp" -scrdir="/scratch/" chk=000149370.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149370 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 14 16 16 16 10 11 12 15 9 13 24 14 15 13 17 26 13 16 15 27 28 17 10 18 19 20 21 12 22 23 14 25 29 30 31 1.8194 1.8069 1.7009 1.716 1.4452 1.3863 1.0152 1.3813 1.3146 1.4475 1.3423 1.014 1.2981 1.4542 1.3596 1.0147 1.0146 1.1604 1.5236 1.0962 1.0967 1.0955 1.095 1.5039 1.0961 1.0959 1.3611 1.0818 1.0949 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 9 9 13 14 13 13 17 13 15 15 27 3 3 3 10 10 18 1 1 1 9 9 20 1 1 1 12 12 22 2 2 11 3 3 5 4 4 12 2 2 4 6 6 6 29 29 30 1 2 3 3 3 4 5 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 15 13 24 24 15 17 26 26 16 27 28 28 10 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 11 14 14 5 6 6 12 25 25 4 7 7 29 30 31 30 31 31 98.2311 88.3649 124.1081 115.9258 119.9636 108.8508 119.2231 119.0527 121.7242 119.7796 121.7829 121.7828 116.4343 111.3783 109.241 109.988 108.6766 110.125 107.3305 112.343 108.4367 108.7083 109.935 109.0702 108.2563 112.1646 108.6933 109.2684 108.8747 110.4201 107.2819 119.7714 111.3294 128.8991 116.3753 122.0696 121.5551 115.0017 119.0579 125.9404 116.4531 119.2594 124.2874 111.5926 108.8871 111.6035 107.2115 110.1264 107.2153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 5 5 17 17 8 8 1 1 -1 -2 180.4595 estimate D2E/DX2|estimate D2E/DX2 179.8536 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 11 11 11 10 10 10 15 15 12 12 13 13 13 24 24 24 9 9 24 24 15 15 14 14 17 17 26 26 16 16 13 13 13 27 27 28 28 3 3 3 18 18 18 19 19 19 1 1 22 22 23 23 2 2 11 11 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 11 11 11 12 12 15 15 9 9 9 9 9 9 13 13 13 13 14 14 15 15 13 13 13 13 13 13 16 16 16 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 9 20 21 12 22 23 11 14 4 7 10 18 19 10 18 19 5 6 5 6 12 25 2 7 3 6 3 6 3 5 29 30 31 2 4 2 4 1 20 21 1 20 21 1 20 21 2 14 2 14 2 14 4 25 4 25 -176.9188 61.3733 -56.1126 179.9914 59.5538 -57.2225 179.9714 0.0019 0.0023 -179.9953 -179.5796 -59.5222 58.0385 1.0072 121.0646 -121.3748 -179.9779 0.0103 -0.587 179.4012 0.0072 -179.9985 -0.0057 179.9918 0.0381 -179.9502 179.9734 -0.0149 -179.9809 0.0067 -61.8519 -179.9996 61.8415 -179.9759 0.0266 -0.0356 179.967 -61.662 59.1877 177.7403 177.9478 -61.2025 57.3502 60.641 -178.5093 -59.9567 90.0391 -89.9975 -149.6284 30.335 -32.0935 147.8699 -0.0057 -179.9995 -179.9716 0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 186 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= 9591 NPrTT= 47368 LenC2= 7741 LenP2D= 23813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.15D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00236 0.00346 0.00438 0.00601 0.01079 0.01258 0.01334 0.01523 0.01924 0.02045 0.02233 0.02406 0.02426 0.02581 0.02730 0.03190 0.03565 0.04170 0.05206 0.05756 0.05919 0.06328 0.06961 0.07529 0.09153 0.09448 0.09574 0.10144 0.11287 0.11611 0.11801 0.13068 0.14434 0.14882 0.15063 0.15570 0.15624 0.15963 0.16031 0.16078 0.16258 0.17226 0.18330 0.21501 0.21890 0.22643 0.23061 0.24090 0.24415 0.24608 0.25212 0.26853 0.28107 0.28915 0.29669 0.31195 0.31416 0.32999 0.34080 0.34139 0.34174 0.34178 0.34197 0.34276 0.34340 0.34560 0.35037 0.35785 0.37307 0.37962 0.38762 0.41682 0.45176 0.45179 0.45258 0.47218 0.48900 0.50455 0.51951 0.55470 0.57857 0.60223 0.66966 0.69639 1.23974 3.40873 RFO step: Lambda=-9.78926326D-08. 1 2 3 0.00149644 0.00000251 0.00000000 0.00000196 0.00000006 0.00000006 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 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 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 3.60586 3.66078 3.45216 3.51531 2.78059 2.60681 1.93872 2.64733 2.51174 2.76743 2.53871 1.93118 2.46546 2.77670 2.58488 1.92531 1.94322 2.26428 2.89956 2.09089 2.09616 2.08609 2.08262 2.80666 2.08332 2.08541 2.61823 2.06359 2.10716 2.08491 2.09923 1.75705 1.51788 2.08291 2.04819 2.11234 1.94649 2.20459 2.01371 2.06416 2.12896 2.04795 2.07426 2.10137 1.94954 1.88406 1.93169 1.91385 1.93196 1.84938 1.94404 1.88440 1.88242 1.93104 1.91297 1.90791 1.98010 1.82762 1.83551 1.92975 1.99030 1.89041 2.10393 1.90911 2.26644 1.99845 2.13987 2.14474 2.05804 2.06424 2.16047 1.99169 2.07247 2.21894 2.00397 1.89483 1.94324 1.86837 1.88633 1.86044 3.11806 3.13851 2.46974 0.34625 -1.71359 -1.65741 2.51998 0.52917 -3.01790 0.04003 -0.05011 3.10495 -2.95452 -0.84918 1.16747 0.48293 2.58827 -1.67827 3.07220 -0.05293 -0.37640 2.78166 -0.01201 3.09930 0.04503 -3.11137 -0.35820 2.76688 2.82540 -0.33271 3.01859 -0.10517 -0.59706 -2.68696 1.55341 3.09938 -0.02680 -0.40440 2.75260 -1.23465 0.86152 2.96677 2.96068 -1.22634 0.87891 0.92640 3.02257 -1.15537 1.11445 -1.92427 -3.12164 0.12283 -0.98658 2.25788 -0.02648 -3.13598 3.02123 -0.08828 0.00002 -0.00001 -0.00004 0.00010 0.00000 0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00006 -0.00018 0.00011 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00013 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00005 0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00002 0.00011 -0.00007 -0.00005 0.00002 0.00008 -0.00001 0.00006 0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 -0.00008 0.00011 -0.00004 -0.00007 -0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00010 0.00012 0.00003 -0.00007 -0.00010 -0.00001 0.00003 -0.00003 -0.00008 -0.00002 -0.00005 -0.00007 0.00001 0.00003 0.00000 -0.00004 0.00007 -0.00005 -0.00006 -0.00032 -0.00037 -0.00034 -0.00028 -0.00032 -0.00029 -0.00008 0.00006 -0.00012 0.00001 0.00004 0.00000 0.00002 0.00002 0.00100 0.00086 0.00109 0.00096 0.00018 0.00032 0.00064 0.00067 0.00066 -0.00007 -0.00008 0.00033 0.00032 -0.00025 -0.00024 -0.00022 -0.00018 -0.00016 -0.00015 -0.00024 -0.00022 -0.00021 -0.00011 -0.00025 -0.00015 -0.00029 -0.00009 -0.00022 -0.00008 -0.00003 0.00005 0.00009 0.00009 0.00009 -0.00012 0.00016 0.00002 0.00007 0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00012 -0.00007 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00009 0.00002 -0.00006 0.00011 -0.00003 0.00000 -0.00005 -0.00012 0.00002 0.00012 0.00000 -0.00008 0.00043 0.00011 0.00001 0.00014 0.00002 -0.00006 0.00009 -0.00010 -0.00002 0.00006 0.00008 0.00001 -0.00012 0.00003 -0.00004 0.00005 0.00001 -0.00009 0.00003 0.00011 -0.00008 0.00001 -0.00033 0.00008 0.00029 -0.00011 -0.00001 0.00012 -0.00004 -0.00006 0.00009 -0.00004 -0.00005 0.00009 0.00037 0.00009 -0.00031 -0.00015 -0.00005 0.00004 0.00001 0.00001 -0.00039 -0.00048 -0.00047 -0.00044 -0.00053 -0.00052 -0.00036 0.00006 -0.00006 -0.00012 0.00100 0.00085 0.00094 0.00162 0.00148 0.00157 -0.00002 0.00006 -0.00066 -0.00057 -0.00001 -0.00001 0.00005 0.00011 0.00057 0.00049 -0.00040 -0.00049 -0.00044 -0.00035 0.00387 0.00375 0.00383 0.00023 0.00016 0.00099 0.00093 -0.00055 -0.00047 -0.00042 -0.00042 -0.00034 -0.00029 -0.00043 -0.00035 -0.00030 0.00039 -0.00010 0.00037 -0.00013 0.00041 -0.00009 -0.00004 -0.00004 0.00039 0.00039 0.00006 0.00015 -0.00031 0.00027 0.00007 0.00008 0.00002 0.00005 -0.00006 -0.00016 -0.00002 0.00002 -0.00004 -0.00019 -0.00008 -0.00003 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00014 0.00004 -0.00009 0.00015 -0.00001 -0.00005 -0.00002 -0.00012 0.00004 0.00023 -0.00007 -0.00013 0.00045 0.00019 0.00000 0.00020 0.00003 -0.00012 0.00009 -0.00011 -0.00001 0.00012 0.00006 0.00002 -0.00012 0.00005 -0.00008 0.00006 -0.00003 -0.00011 0.00002 0.00013 -0.00006 0.00004 -0.00028 0.00012 0.00021 0.00001 -0.00006 0.00005 -0.00007 -0.00005 0.00011 -0.00009 -0.00009 0.00018 0.00049 0.00012 -0.00038 -0.00025 -0.00006 0.00006 -0.00002 -0.00007 -0.00041 -0.00053 -0.00054 -0.00043 -0.00050 -0.00051 -0.00040 0.00012 -0.00011 -0.00017 0.00067 0.00048 0.00060 0.00135 0.00115 0.00127 -0.00010 0.00012 -0.00078 -0.00057 0.00003 -0.00001 0.00007 0.00014 0.00157 0.00135 0.00069 0.00047 -0.00026 -0.00003 0.00451 0.00442 0.00449 0.00015 0.00009 0.00132 0.00126 -0.00080 -0.00071 -0.00064 -0.00060 -0.00050 -0.00044 -0.00067 -0.00057 -0.00051 0.00028 -0.00035 0.00022 -0.00042 0.00032 -0.00031 -0.00012 -0.00008 0.00044 0.00048 3.60592 3.66093 3.45185 3.51558 2.78066 2.60689 1.93874 2.64738 2.51167 2.76727 2.53869 1.93120 2.46542 2.77651 2.58480 1.92528 1.94325 2.26426 2.89957 2.09086 2.09616 2.08607 2.08264 2.80668 2.08331 2.08542 2.61821 2.06358 2.10730 2.08495 2.09914 1.75720 1.51787 2.08286 2.04817 2.11223 1.94653 2.20482 2.01364 2.06403 2.12941 2.04815 2.07425 2.10157 1.94957 1.88394 1.93178 1.91374 1.93195 1.84950 1.94411 1.88442 1.88230 1.93109 1.91289 1.90797 1.98007 1.82751 1.83554 1.92988 1.99024 1.89045 2.10364 1.90924 2.26664 1.99846 2.13981 2.14478 2.05797 2.06419 2.16059 1.99160 2.07238 2.21912 2.00446 1.89495 1.94286 1.86812 1.88627 1.86050 3.11803 3.13844 2.46932 0.34572 -1.71414 -1.65784 2.51948 0.52866 -3.01830 0.04016 -0.05022 3.10477 -2.95385 -0.84871 1.16806 0.48428 2.58942 -1.67700 3.07210 -0.05281 -0.37718 2.78109 -0.01198 3.09929 0.04510 -3.11123 -0.35663 2.76823 2.82609 -0.33224 3.01832 -0.10520 -0.59255 -2.68254 1.55790 3.09953 -0.02671 -0.40308 2.75386 -1.23545 0.86082 2.96613 2.96008 -1.22684 0.87847 0.92573 3.02200 -1.15587 1.11473 -1.92462 -3.12142 0.12241 -0.98626 2.25757 -0.02660 -3.13606 3.02166 -0.08780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.007152 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.957827e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 14 16 16 16 10 11 12 15 9 13 24 14 15 13 17 26 13 16 15 27 28 17 10 18 19 20 21 12 22 23 14 25 29 30 31 1.9081 1.9372 1.8268 1.8602 1.4714 1.3795 1.0259 1.4009 1.3292 1.4645 1.3434 1.0219 1.3047 1.4694 1.3679 1.0188 1.0283 1.1982 1.5344 1.1065 1.1092 1.1039 1.1021 1.4852 1.1024 1.1036 1.3855 1.092 1.1151 1.1033 1.1109 -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 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 10 12 9 9 13 14 13 13 17 13 15 15 27 3 3 3 10 10 18 1 1 1 9 9 20 1 1 1 12 12 22 2 2 11 3 3 5 4 4 12 2 2 4 6 6 6 29 29 30 1 2 3 3 3 4 5 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 15 13 24 24 15 17 26 26 16 27 28 28 10 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 11 14 14 5 6 6 12 25 25 4 7 7 29 30 31 30 31 31 100.6715 86.9681 119.3419 117.3528 121.0283 111.5257 126.3135 115.3771 118.2676 121.9804 117.3392 118.8461 120.3997 111.7001 107.9487 110.6776 109.6554 110.6931 105.9619 111.3855 107.9682 107.855 110.6404 109.605 109.3151 113.4516 104.7148 105.1672 110.5666 114.0356 108.3128 120.5462 109.3842 129.8572 114.5029 122.6056 122.8845 117.9171 118.2724 123.7859 114.1152 118.7438 127.1358 114.8192 108.5657 111.3395 107.0497 108.079 106.5954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 5 17 8 1 -1 178.6515 -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 11 11 11 10 10 10 15 15 12 12 13 13 13 24 24 24 9 9 24 24 15 15 14 14 17 17 26 26 16 16 13 13 13 27 27 28 28 3 3 3 18 18 18 19 19 19 1 1 22 22 23 23 2 2 11 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 10 10 10 11 11 11 12 12 15 15 9 9 9 9 9 9 13 13 13 13 14 14 15 15 13 13 13 13 13 13 16 16 16 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 9 20 21 12 22 23 11 14 4 7 10 18 19 10 18 19 5 6 5 6 12 25 2 7 3 6 3 6 3 5 29 30 31 2 4 2 4 1 20 21 1 20 21 1 20 21 2 14 2 14 2 14 4 25 4 141.5054 19.8387 -98.1816 -94.9627 144.3842 30.3191 -172.9127 2.2937 -2.8709 177.9005 -169.2816 -48.6546 66.8908 27.6698 148.2968 -96.1577 176.0241 -3.0327 -21.5659 159.3773 -0.688 177.5769 2.5802 -178.2681 -20.5235 158.5304 161.8835 -19.0626 172.9522 -6.0258 -34.209 -153.9514 89.0039 177.5815 -1.5354 -23.1706 157.7125 -70.74 49.3616 169.9834 169.6345 -70.264 50.3578 53.0789 173.1804 -66.1978 63.8533 -110.2526 -178.8566 7.0375 -56.527 129.3671 -1.517 -179.6783 173.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.26649999999984 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763574 0.000000 3.164151 6.447994 0.000000 4.746109 2.585000 7.831966 0.000000 5.195394 7.941902 2.408263 9.488898 0.000000 5.228639 8.705328 2.348957 9.848831 2.397224 0.000000 6.051986 2.659611 8.812839 2.364359 10.088310 10.952856 0.000000 4.970934 6.531397 3.424464 8.477155 2.502685 4.697322 8.538625 0.000000 2.781908 6.397578 1.445243 7.494004 3.779052 2.887527 8.802914 4.783807 0.000000 1.819370 5.168135 2.452636 6.311998 4.834130 4.378570 7.650412 5.138438 1.523599 0.000000 1.806856 2.773932 4.709924 3.770309 6.789029 6.860818 5.151730 6.199098 4.156612 2.741553 0.000000 2.752570 1.700855 5.826733 2.312971 7.679396 7.974628 3.710605 6.790425 5.441548 4.139952 1.503870 0.000000 4.439392 7.670387 1.386270 9.019955 1.447463 1.298073 9.934184 3.452588 2.501483 3.782120 6.065110 7.115832 0.000000 3.628340 2.535635 6.785105 1.381346 8.641438 8.776678 3.506045 7.885197 6.292534 5.073986 2.585492 1.361062 8.020841 0.000000 4.831659 1.715953 7.741299 1.314552 9.221066 9.880450 1.359586 7.896283 7.601656 6.407939 3.857153 2.381354 8.920545 2.193076 0.000000 6.595170 9.978601 3.679152 11.127617 2.777970 1.454228 12.147769 5.280194 4.341734 5.827913 8.267983 9.326216 2.382199 10.107357 11.132020 0.000000 4.915450 7.106968 2.719572 8.868982 1.342342 3.595522 9.201697 1.160365 4.159206 4.836195 6.352951 7.102848 2.407118 8.144924 8.440516 4.119895 0.000000 3.740144 7.244933 2.081955 8.390069 4.138266 2.883460 9.724581 5.370564 1.096196 2.143049 4.882228 6.269681 2.803534 7.141974 8.505453 4.268782 4.670307 0.000000 2.985705 6.746136 2.091669 7.492278 4.145480 2.875084 8.978573 5.386633 1.096707 2.161934 4.477142 5.638198 2.806097 6.283330 7.754935 4.260044 4.683185 1.766535 0.000000 2.402295 5.088340 2.706931 6.605229 4.912051 4.774533 7.698875 4.901842 2.158648 1.095535 2.894033 4.318530 4.036015 5.436769 6.519854 6.182721 4.740055 2.482519 3.068322 0.000000 2.405643 5.548672 3.385993 6.377254 5.794012 4.996877 7.954909 6.231798 2.147218 1.094995 2.847219 4.282040 4.620885 5.046031 6.647549 6.445560 5.897131 2.444053 2.483157 1.775051 0.000000 2.394900 3.633665 5.151482 4.091092 7.396746 7.130974 5.789527 7.080710 4.306570 2.876680 1.096062 2.128250 6.500122 2.768096 4.452403 8.568724 7.115268 4.894510 4.514208 3.165514 2.550478 0.000000 2.402590 2.849981 4.768968 4.416985 6.783504 7.021220 5.421240 5.996904 4.328886 2.862755 1.095856 2.147678 6.144687 3.395835 4.240318 8.423977 6.245323 4.918780 4.885927 2.585211 3.069845 1.765191 0.000000 2.834881 5.690423 1.015223 7.296557 2.570471 3.253902 8.067954 2.732560 2.098185 2.496336 4.271728 5.284246 2.087640 6.344374 7.064114 4.469652 2.342300 2.818527 2.828673 2.504146 3.568347 4.897621 4.223130 0.000000 3.850317 3.590121 6.965821 2.128359 8.937902 8.791092 4.446886 8.464103 6.291849 5.138698 2.955078 2.179708 8.176096 1.081778 3.198511 10.127336 8.592231 7.094988 6.135928 5.657066 4.920567 2.764188 3.896127 6.673779 0.000000 6.158455 8.904705 3.325946 10.411089 1.014033 2.628396 10.983464 3.153370 4.615040 5.776247 7.784663 8.656387 2.132829 9.584212 10.148749 2.435096 2.064376 4.871289 4.875525 5.878837 6.695000 8.374404 7.796319 3.579580 9.858407 0.000000 6.820912 3.610449 9.644426 2.644044 10.916048 11.725896 1.014695 9.421167 9.594453 8.459599 5.935314 4.447912 10.745459 3.968706 2.081183 12.907115 10.061276 10.533370 9.691345 8.578332 8.708094 6.477580 6.293614 8.936809 4.765742 11.792513 0.000000 6.378022 2.805396 8.931363 3.276873 10.052675 11.113124 1.014641 8.298328 9.051484 7.920549 5.525746 4.199018 10.022013 4.269539 2.081136 12.273324 9.065028 9.958115 9.322643 7.851644 8.321660 6.273577 5.626130 8.109646 5.277578 10.935210 1.725038 0.000000 7.146370 10.381927 4.050659 11.734134 2.783053 2.117875 12.621216 5.190038 4.850976 6.279673 8.749953 9.845599 2.735478 10.727227 11.640340 1.094873 4.060363 4.659830 4.982473 6.457449 6.950387 9.100263 8.778129 4.730998 10.820311 2.265938 13.426252 12.670300 0.000000 7.210181 10.741372 4.433017 11.744310 3.856801 2.084089 12.912299 6.354259 4.812933 6.335520 8.857171 9.959083 3.270173 10.669376 11.845920 1.094586 5.195384 4.597904 4.583991 6.767774 6.802720 9.041723 9.063401 5.318795 10.589443 3.518965 13.645576 13.096196 1.762412 0.000000 6.768524 10.021100 4.050587 11.088952 2.783121 2.117962 12.031963 5.189401 4.850728 6.282405 8.518694 9.439528 2.735544 10.157737 11.081983 1.094813 4.059958 4.991331 4.656490 6.702472 6.963199 8.892476 8.750029 4.727450 10.200566 2.265845 12.751435 12.153172 1.795070 1.762407 0.000000 0.8271747 0.1304363 0.1185265 -14.01376 -13.98623 -13.97186 -10.01310 -9.98836 -9.97599 -9.93918 -9.93561 -9.92967 -9.92639 -9.92293 -9.91967 -7.72458 -7.67805 -5.74593 -5.74122 -5.73527 -5.70145 -5.69625 -5.68631 -0.93781 -0.92103 -0.87088 -0.84350 -0.84076 -0.81839 -0.77544 -0.74901 -0.70401 -0.66531 -0.64323 -0.61295 -0.58133 -0.56854 -0.54935 -0.53922 -0.52577 -0.51482 -0.47719 -0.45783 -0.44132 -0.43359 -0.42000 -0.41326 -0.41009 -0.39302 -0.38842 -0.38072 -0.37928 -0.36999 -0.36555 -0.35200 -0.33787 -0.32813 -0.32054 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 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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 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|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 0.74103 1.22738 0.97714 1.00911 1.06806 0.87048 1.78901 1.80742 1.80062 0.21250 0.20963 0.21080 0.57859 0.81407 0.72637 0.29258 0.79123 0.62191 0.74100 1.22740 0.97684 1.00746 1.09155 0.81143 1.79748 1.79887 1.80336 0.21001 0.20970 0.20917 0.70100 0.72005 0.77563 0.45887 0.45422 0.66888 1.15902 0.83131 0.81569 0.69600 0.99102 0.97149 1.18632 0.16410 0.14757 0.43732 1.15968 0.83046 0.88368 0.69556 1.03433 0.91528 1.00793 0.23002 -0.01471 0.27262 1.15901 0.83134 0.81819 0.69049 1.01651 0.94995 1.19302 0.21027 0.11755 0.43669 1.15959 0.83057 0.86682 0.71068 0.90992 1.10451 0.95136 -0.02173 0.31137 0.26919 1.15900 0.83143 0.81643 0.70591 1.04981 1.00207 1.12142 0.29334 0.21550 0.38040 1.16035 0.82967 0.94445 0.73735 0.92924 0.89589 0.91901 0.19022 0.17662 0.23706 1.17425 0.81428 0.73285 0.60844 0.88307 0.80501 0.97139 0.06784 0.05218 0.20578 1.17422 0.81418 0.71249 0.78812 0.86234 0.92905 0.90283 0.08233 0.29043 0.18368 1.17419 0.81418 0.70982 0.84225 0.84399 0.94744 0.91388 0.05729 0.27141 0.20146 1.17424 0.81406 0.74746 0.50765 0.91340 0.83923 0.90782 0.04635 -0.08352 0.17070 1.17443 0.81451 0.78294 0.14961 0.88114 0.80732 0.84782 -0.00057 0.08237 0.15370 1.17435 0.81416 0.76515 0.43756 0.83659 0.92781 0.85777 0.15480 0.17810 0.16733 1.17433 0.81420 0.78324 0.35350 0.86448 0.88828 0.86347 0.17428 0.06821 0.23371 1.17421 0.81438 0.73395 0.71193 0.84197 0.94600 0.92864 0.12040 0.28062 0.18003 1.17437 0.81422 0.77223 0.20848 0.88300 0.88466 0.84402 0.18644 0.18455 0.18923 0.51576 0.24109 0.51364 0.23583 0.51417 0.22417 0.51337 0.21593 0.51173 0.21153 0.51257 0.21915 0.49162 0.15872 0.51690 0.20874 0.48517 0.14774 0.48752 0.17513 0.49346 0.18423 0.51701 0.27416 0.51553 0.22400 0.51687 0.27219 -0.8389 0.2141 1.4630 1.7000 -87.0441 -114.5585 -116.7018 9.1144 8.4877 -8.0125 19.0573 -8.4570 -10.6003 9.1144 8.4877 -8.0125 -132.9035 -16.1343 -11.7146 44.2316 178.4705 -30.3448 -36.7347 2.1086 -13.3690 7.4102 -8214.3802 -1468.3147 -437.0626 381.1999 63.7197 42.8854 -42.1262 -65.0188 -10.8325 -1581.3441 -1740.5195 -315.3348 -104.8324 -12.3423 -20.6678 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 0 256.26649999999984 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648443 0.000000 3.334638 3.618592 0.000000 4.957019 2.692117 5.797902 0.000000 5.483871 4.587281 2.392331 6.398659 0.000000 5.366342 5.851105 2.354713 7.980622 2.433420 0.000000 6.064580 2.789045 5.494484 2.415136 5.260596 7.311550 0.000000 5.820310 3.292176 3.657059 4.700659 2.541457 4.801622 2.951154 0.000000 2.851410 4.308616 1.471425 6.528613 3.763469 2.810225 6.610344 5.054941 0.000000 1.908141 3.752569 2.487771 5.893846 4.856475 4.314723 6.397544 5.502668 1.534382 0.000000 1.937199 2.881141 4.436504 3.820204 6.347018 6.724289 5.301146 5.894897 4.232165 2.960193 0.000000 2.872054 1.826804 4.454119 2.387396 5.890426 6.804237 3.873259 4.921937 4.728100 3.757453 1.485220 0.000000 4.642135 4.633489 1.379465 6.715057 1.464459 1.304666 6.012411 3.599489 2.461154 3.770548 5.791355 5.681923 0.000000 3.934923 2.633810 5.515619 1.400907 6.623691 7.816260 3.584923 5.342747 5.947778 5.078052 2.600591 1.385507 6.632490 0.000000 4.921295 1.860224 5.005140 1.329154 5.364742 7.095106 1.367860 3.467139 5.908189 5.459904 3.996155 2.537355 5.802101 2.257346 0.000000 6.813820 7.001778 3.710267 9.065364 2.880996 1.469365 8.107653 5.339326 4.270063 5.766442 8.135794 8.106528 2.427307 9.048734 8.096705 0.000000 5.535031 3.759181 2.867655 5.430441 1.343428 3.659387 4.010785 1.198207 4.320947 5.064077 5.993597 5.262866 2.505920 5.857752 4.289141 4.165907 0.000000 3.828453 4.976859 2.095889 7.387976 4.024527 2.643466 7.267007 5.469966 1.106452 2.172710 5.057972 5.573955 2.659625 6.848710 6.661992 3.975188 4.682235 0.000000 2.982307 5.122047 2.132644 7.083567 4.184900 2.881398 7.319100 5.760418 1.109241 2.188055 4.700201 5.309988 2.826712 6.440116 6.584727 4.296216 4.928965 1.769088 0.000000 2.481782 3.066881 2.680585 5.439023 4.831874 4.668070 5.786623 5.046319 2.183370 1.103913 2.786495 3.346916 3.956581 4.721380 4.890237 6.051316 4.793305 2.587682 3.103901 0.000000 2.478935 4.713028 3.425808 6.798672 5.795645 4.899501 7.425156 6.559332 2.168796 1.102075 3.475295 4.535573 4.590326 5.862777 6.442996 6.322798 6.092427 2.442322 2.560714 1.799445 0.000000 2.460300 3.825322 5.395627 4.140580 7.309426 7.637375 5.981942 6.849444 5.102197 3.809439 1.102447 2.138147 6.742563 2.763615 4.625277 9.063024 6.969953 5.957613 5.412814 3.787503 4.145146 0.000000 2.467633 3.152694 4.631943 4.516563 6.647766 6.853152 5.764988 6.216579 4.245474 2.802701 1.103551 2.181481 5.997486 3.387346 4.528926 8.267402 6.310706 4.873726 4.851444 2.400902 3.100734 1.788222 0.000000 2.951243 2.787451 1.025927 4.795007 2.588081 3.257044 4.611007 3.173359 2.145885 2.619651 3.804903 3.598401 2.101058 4.561157 4.045925 4.522389 2.635458 2.964119 2.749553 2.661531 3.693585 4.756103 4.166608 0.000000 4.305414 3.698172 6.354610 2.145748 7.561095 8.643713 4.521218 6.380430 6.654898 5.696613 2.955134 2.189706 7.504502 1.092005 3.258522 9.910290 6.858665 7.597711 7.033260 5.456364 6.371710 2.684931 3.792351 5.419798 0.000000 6.363804 5.558414 3.279423 7.210350 1.021938 2.637594 5.950874 3.163318 4.555005 5.765254 7.316834 6.847842 2.114661 7.509739 6.186194 2.560770 2.037042 4.736960 4.826453 5.809070 6.661435 8.251737 7.648897 3.538943 8.425376 0.000000 6.855182 3.726068 6.418002 2.642838 6.043045 8.180107 1.018830 3.718237 7.552974 7.335369 6.033160 4.563520 6.884458 3.993610 2.046732 8.918487 4.791336 8.244004 8.209659 6.756265 8.362296 6.597755 6.562889 5.512189 4.777442 6.644503 0.000000 6.159246 2.894807 5.016394 3.287847 4.466106 6.623889 1.028310 2.018726 6.248736 6.243755 5.640521 4.322957 5.349062 4.302599 2.070193 7.307402 3.157536 6.812207 6.986836 5.635223 7.295838 6.444354 6.035131 4.239752 5.304089 5.110347 1.776441 0.000000 7.315736 6.937454 4.033400 9.004066 2.658962 2.185835 7.770681 4.874081 4.823503 6.228852 8.436549 8.242270 2.702779 9.136304 7.930591 1.115060 3.773260 4.510299 5.053975 6.328999 6.866936 9.419983 8.541806 4.739956 10.065878 2.207572 8.557148 6.888399 0.000000 7.379240 7.788256 4.410295 9.977361 3.909629 2.099662 9.064957 6.301832 4.673477 6.162991 8.753395 8.855657 3.272082 9.880692 9.009419 1.103286 5.154313 4.156221 4.649683 6.484264 6.553065 9.675420 8.786318 5.322189 10.731246 3.639712 9.908471 8.264863 1.783818 0.000000 7.183603 7.534051 4.255626 9.368573 3.229242 2.140325 8.453088 5.734140 4.865561 6.378194 8.607192 8.546056 2.971970 9.386234 8.468033 1.110863 4.545942 4.745591 4.692415 6.764370 6.964229 9.471817 8.859026 4.957640 10.196910 2.667886 9.190636 7.674569 1.801712 1.775203 0.000000 0.5042280 0.2642653 0.1824990 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= 199 199 199 199 199 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 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 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 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 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 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= 9591 NPrTT= 47368 LenC2= 8403 LenP2D= 25983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.33D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1474.46371379037 -1474.24364370598 0.220070084390 -1474.74866192750 -0.505018221518 -1474.81170777011 -0.063045842612 -1474.85508006968 -0.043372299569 -1474.85768207739 -0.002602007710 -1474.85792537732 -0.000243299932 -1474.85797479482 -0.000049417501 -1474.85798354102 -0.000008746200 -1474.85807366097 -0.000090119946 -1474.85807275562 0.000000905347 -1474.85807393439 -0.000001178776 -1474.85807401509 -0.000000080695 -1474.85807403075 -0.000000015663 -1474.85807403240 -0.000000001651 -1474.85807403249 -0.000000000090 -1474.85807403254 -0.000000000046 -1474.85807403251 0.000000000031 -1474.85807403 18 1.470844949882e+03 -6.160958736264e+03 1.871622991105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30064280e-01 8.42293270e-02 5.75569837e-01 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 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012412358 0.021840142 -0.037579028 -0.023955846 0.053827407 0.044146214 -0.005157747 0.021438083 0.001026966 0.012843126 -0.011196087 -0.015472547 0.019812263 -0.006909683 0.007664378 0.005722337 -0.015379159 0.001580931 0.016550318 0.022123431 -0.000676470 0.060370452 0.057592611 0.029014362 -0.002533407 -0.008738861 -0.003357455 -0.012057201 -0.007776989 0.012764406 0.030708959 -0.006798478 0.010612527 -0.045268520 -0.048179494 0.010522273 -0.002121681 -0.008678426 -0.002035007 0.006325635 -0.014649905 -0.011541751 0.037415984 0.012477623 -0.021726682 0.002997985 -0.007790762 0.000586238 -0.061803021 -0.041703014 -0.028257485 -0.004781013 -0.006343784 0.002925656 -0.001421039 -0.004089038 -0.005709149 -0.000525775 0.001438493 0.008155642 -0.000143484 -0.006602666 0.001026431 0.000943775 -0.006283134 0.000361588 -0.000990360 0.001637924 0.006380158 0.002751527 0.007446784 -0.000458596 -0.001894330 -0.005172601 -0.001506280 -0.003395007 0.000454602 -0.001412759 -0.000712402 -0.006405773 -0.002873308 -0.001661739 0.000863147 0.001373828 -0.009375901 0.007049059 0.005526369 -0.003036567 -0.003569078 -0.001522585 -0.003194962 0.008077624 -0.009538866 0.061803021 0.019017823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1474.90166561242 -1474.90167608863 -0.000010476211 -1474.90167588465 0.000000203986 -1474.90167612338 -0.000000238740 -1474.90167613840 -0.000000015013 -1474.90167614035 -0.000000001954 -1474.90167614075 -0.000000000401 -1474.90167614076 -0.000000000007 -1474.90167614076 0.000000000003 -1474.90167614 9 1.469514163032e+03 -6.330641770658e+03 1.957448633833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 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 -88.106494 -88.076044 -14.084745 -14.030998 -14.026915 -14.012953 -13.988498 -13.986633 -10.022319 -9.999016 -9.992944 -9.942564 -9.941962 -9.934279 -9.930933 -9.929934 -9.928010 -7.708179 -7.676429 -5.729991 -5.726168 -5.719111 -5.699874 -5.695353 -5.685292 -0.939255 -0.890629 -0.874519 -0.840565 -0.822643 -0.818816 -0.747963 -0.719788 -0.683777 -0.655510 -0.642252 -0.610193 -0.591433 -0.564888 -0.537539 -0.527692 -0.515299 -0.511168 -0.469074 -0.446532 -0.440029 -0.432132 -0.414345 -0.409589 -0.402846 -0.384095 -0.382557 -0.373179 -0.368871 -0.365227 -0.359603 -0.356039 -0.339259 -0.334517 -0.322879 -0.312052 -0.303296 -0.282684 -0.261727 -0.243130 -0.236562 -0.220067 -0.213131 -0.201810 -0.189645 -0.173067 -0.052210 -0.047472 -0.028200 -0.015244 -0.000393 0.011009 0.014352 0.030207 0.034494 0.045584 0.071666 0.088119 0.095058 0.100482 0.107549 0.113751 0.119321 0.124294 0.134137 0.138923 0.152215 0.157177 0.163729 0.170537 0.180484 0.194467 0.194958 0.203883 0.206368 0.215152 0.220414 0.239685 0.254209 0.256593 0.260726 0.267112 0.277948 0.283311 0.284640 0.289284 0.292256 0.297258 0.306589 0.315748 0.330834 0.336172 0.344103 0.347751 0.372548 0.379097 0.388692 0.391806 0.401301 0.409114 0.419507 0.431767 0.439009 0.448151 0.468629 0.480334 0.486704 0.495945 0.502365 0.517989 0.532775 0.534168 0.562832 0.570740 0.576077 0.582447 0.597938 0.614391 0.618068 0.619349 0.635189 0.642812 0.659362 0.671074 0.691942 0.704983 0.736383 0.751326 0.774149 0.781223 0.794562 0.816530 0.830847 0.849137 0.853429 0.872746 0.877668 0.901206 0.906070 0.913474 0.928114 0.947200 0.982571 1.010721 1.018694 1.024777 1.058836 1.080883 1.083956 1.098600 1.108663 1.119257 1.167198 1.191028 1.208851 1.237377 1.241681 1.301048 1.313913 1.348223 1.368017 1.421334 1.466719 1.476260 5.120477 5.152399 5.165178 5.206763 5.247120 5.276463 7.396170 7.466088 22.358369 22.364811 22.429570 22.432674 22.514886 22.539847 22.584006 22.618746 22.684763 31.411150 31.467731 31.477219 31.501281 31.539655 31.539981 191.631967 191.725583 121.095854 121.096360 22.046406 22.047602 22.045875 22.045928 22.046865 22.047277 15.960136 15.951845 15.957563 15.958979 15.957676 15.957199 15.958160 15.955565 15.955983 18.391859 18.393551 17.454048 17.458837 17.470357 17.453852 17.460890 17.473825 1.912683 1.868610 2.057598 2.138195 1.930689 1.997761 1.747887 1.776883 1.949562 1.807093 1.701727 1.659250 1.804727 1.717941 1.596782 1.725221 1.513600 1.527267 1.516597 1.255807 1.379577 1.456734 1.242417 1.270626 1.321906 1.269977 1.181181 1.250458 1.301417 1.295619 1.594906 1.315594 1.803233 1.706984 1.511121 1.410943 1.798712 1.628985 1.551109 1.761775 1.780268 1.935511 1.844952 1.721394 1.889087 1.684223 1.813316 1.847917 1.899209 2.033933 1.815852 2.065621 1.845962 2.104077 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|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 0.74107 1.22731 0.97817 1.00848 1.07153 0.88253 1.78778 1.80973 1.79673 0.21298 0.20983 0.21192 0.55771 0.83543 0.66851 0.33896 0.92964 0.58780 0.74107 1.22731 0.97836 1.00694 1.08363 0.88065 1.80021 1.79099 1.80396 0.21000 0.21149 0.21009 0.72831 0.61017 0.76851 0.65130 0.34900 0.79216 1.15909 0.83123 0.82073 0.70789 0.97815 0.98849 1.15984 0.13072 0.17801 0.40760 1.15971 0.83045 0.88327 0.71133 1.02403 0.93843 0.97769 0.20798 0.00433 0.29843 1.15905 0.83132 0.81856 0.69670 1.00320 0.99491 1.14583 0.18806 0.19988 0.38993 1.15963 0.83054 0.86933 0.72380 0.89435 1.09526 0.96126 -0.04905 0.28627 0.32637 1.15907 0.83132 0.82070 0.73787 1.03538 0.95423 1.16210 0.23655 0.17608 0.46233 1.16030 0.82978 0.93672 0.75166 0.99122 0.85909 0.89976 0.15228 0.21322 0.26325 1.17431 0.81429 0.73412 0.61046 0.91261 0.79022 0.93185 0.08694 0.05130 0.19029 1.17433 0.81418 0.71292 0.80452 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0.000035276 -0.000002751 -0.000004308 0.000013219 0.000004760 0.000001082 0.000003208 -0.000001924 256.26649999999984 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149370 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.26649999999984 0 1 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26310.inp" -scrdir="/scratch/" chk=000149370-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 000149370 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000045 0.074368 0.024714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.951998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.7772988249 214 488 214 71 71 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 0 256.26649999999984 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648443 0.000000 3.334638 3.618592 0.000000 4.957019 2.692117 5.797902 0.000000 5.483871 4.587281 2.392331 6.398659 0.000000 5.366342 5.851104 2.354712 7.980621 2.433420 0.000000 6.064580 2.789045 5.494483 2.415136 5.260595 7.311550 0.000000 5.820310 3.292176 3.657059 4.700660 2.541456 4.801621 2.951155 0.000000 2.851410 4.308615 1.471425 6.528612 3.763469 2.810225 6.610343 5.054941 0.000000 1.908141 3.752569 2.487771 5.893845 4.856475 4.314724 6.397543 5.502668 1.534382 0.000000 1.937199 2.881142 4.436504 3.820204 6.347017 6.724288 5.301146 5.894898 4.232165 2.960193 0.000000 2.872055 1.826805 4.454119 2.387396 5.890427 6.804238 3.873259 4.921938 4.728100 3.757453 1.485219 0.000000 4.642136 4.633488 1.379465 6.715056 1.464459 1.304666 6.012410 3.599489 2.461154 3.770548 5.791355 5.681923 0.000000 3.934923 2.633810 5.515619 1.400906 6.623690 7.816259 3.584923 5.342747 5.947778 5.078052 2.600591 1.385507 6.632490 0.000000 4.921295 1.860224 5.005140 1.329155 5.364741 7.095105 1.367859 3.467139 5.908189 5.459904 3.996155 2.537356 5.802100 2.257346 0.000000 6.813820 7.001778 3.710268 9.065364 2.880997 1.469366 8.107654 5.339326 4.270063 5.766442 8.135794 8.106529 2.427307 9.048735 8.096705 0.000000 5.535032 3.759181 2.867655 5.430441 1.343428 3.659387 4.010784 1.198206 4.320947 5.064078 5.993597 5.262867 2.505920 5.857752 4.289140 4.165908 0.000000 3.828454 4.976860 2.095890 7.387976 4.024528 2.643465 7.267007 5.469967 1.106452 2.172710 5.057973 5.573956 2.659625 6.848711 6.661992 3.975188 4.682236 0.000000 2.982307 5.122048 2.132644 7.083566 4.184900 2.881398 7.319100 5.760419 1.109242 2.188056 4.700202 5.309989 2.826712 6.440116 6.584726 4.296216 4.928965 1.769088 0.000000 2.481782 3.066880 2.680585 5.439022 4.831873 4.668069 5.786621 5.046319 2.183369 1.103912 2.786495 3.346916 3.956581 4.721379 4.890236 6.051316 4.793304 2.587683 3.103901 0.000000 2.478934 4.713028 3.425808 6.798672 5.795644 4.899501 7.425155 6.559332 2.168796 1.102075 3.475295 4.535573 4.590326 5.862777 6.442995 6.322798 6.092427 2.442323 2.560714 1.799446 0.000000 2.460301 3.825322 5.395627 4.140579 7.309426 7.637375 5.981942 6.849445 5.102197 3.809439 1.102446 2.138146 6.742563 2.763616 4.625277 9.063025 6.969953 5.957614 5.412815 3.787503 4.145146 0.000000 2.467633 3.152694 4.631943 4.516563 6.647765 6.853151 5.764987 6.216580 4.245473 2.802700 1.103551 2.181481 5.997486 3.387346 4.528926 8.267402 6.310706 4.873726 4.851444 2.400901 3.100733 1.788222 0.000000 2.951243 2.787451 1.025928 4.795006 2.588082 3.257043 4.611006 3.173359 2.145885 2.619651 3.804903 3.598402 2.101058 4.561157 4.045925 4.522390 2.635458 2.964120 2.749553 2.661530 3.693585 4.756103 4.166607 0.000000 4.305414 3.698172 6.354610 2.145748 7.561095 8.643712 4.521217 6.380430 6.654897 5.696613 2.955134 2.189706 7.504502 1.092005 3.258522 9.910291 6.858665 7.597711 7.033260 5.456363 6.371709 2.684931 3.792351 5.419797 0.000000 6.363805 5.558414 3.279423 7.210349 1.021938 2.637594 5.950874 3.163317 4.555006 5.765254 7.316834 6.847843 2.114661 7.509739 6.186194 2.560770 2.037042 4.736960 4.826452 5.809070 6.661435 8.251738 7.648897 3.538943 8.425376 0.000000 6.855182 3.726068 6.418001 2.642839 6.043044 8.180106 1.018831 3.718238 7.552974 7.335368 6.033160 4.563521 6.884458 3.993610 2.046732 8.918488 4.791336 8.244005 8.209659 6.756265 8.362295 6.597755 6.562889 5.512189 4.777442 6.644503 0.000000 6.159246 2.894807 5.016394 3.287847 4.466105 6.623889 1.028310 2.018727 6.248736 6.243755 5.640521 4.322958 5.349062 4.302598 2.070192 7.307403 3.157536 6.812207 6.986836 5.635222 7.295838 6.444354 6.035131 4.239752 5.304088 5.110347 1.776441 0.000000 7.315736 6.937453 4.033400 9.004066 2.658962 2.185835 7.770681 4.874081 4.823503 6.228852 8.436549 8.242271 2.702779 9.136304 7.930590 1.115060 3.773260 4.510299 5.053975 6.328998 6.866936 9.419983 8.541806 4.739956 10.065878 2.207572 8.557148 6.888400 0.000000 7.379240 7.788256 4.410295 9.977361 3.909630 2.099662 9.064957 6.301833 4.673478 6.162992 8.753395 8.855658 3.272082 9.880692 9.009419 1.103286 5.154314 4.156220 4.649683 6.484264 6.553065 9.675420 8.786318 5.322190 10.731246 3.639712 9.908471 8.264864 1.783818 0.000000 7.183603 7.534051 4.255626 9.368572 3.229242 2.140325 8.453087 5.734139 4.865561 6.378194 8.607192 8.546057 2.971971 9.386234 8.468033 1.110863 4.545942 4.745591 4.692415 6.764370 6.964229 9.471818 8.859026 4.957640 10.196910 2.667886 9.190636 7.674569 1.801712 1.775204 0.000000 C9H14N6S2 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 0 256.26649999999984 AuxInfo=1/0/N:16,9,10,14,11,17,12,15,13,8,7,6,3,4,5,1,2/CRV:4.3,6.2,7.3,8.3,9.3,10.1,12.2,14.2/rA:31SSNN2NN2NN1CCCC3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;;;;;s3;s1s9;s1;s2s11;s3s5s6;s4s12;s2s4s7;s6;s5s8;s9;s9;s10;s10;s11;s11;s3;s14;s5;s7;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042280 0.2642653 0.1824990 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= 9591 NPrTT= 47368 LenC2= 8403 LenP2D= 25983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.33D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1474.53816718466 -1474.24196645383 0.296200730823 -1474.77563607540 -0.533669621564 -1474.83857317462 -0.062937099224 -1474.89526461927 -0.056691444652 -1474.89999400402 -0.004729384751 -1474.90155048585 -0.001556481825 -1474.90163516890 -0.000084683049 -1474.90165087836 -0.000015709462 -1474.90165392259 -0.000003044227 -1474.90167677245 -0.000022849868 -1474.90167696644 -0.000000193983 -1474.90167693994 0.000000026495 -1474.90167706868 -0.000000128735 -1474.90167710526 -0.000000036586 -1474.90167710584 -0.000000000579 -1474.90167710608 -0.000000000236 -1474.90167710614 -0.000000000060 -1474.90167710618 -0.000000000045 -1474.90167711 19 1.469514117929e+03 -6.330641581522e+03 1.957448487662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 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= 1.06D-14 1.04D-09 XBig12= 4.23D+02 1.31D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 2.52D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 1.27D+00 9.04D-02. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 9.22D-04 3.00D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 1.39D-07 2.95D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.12D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.30D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.972 20.250 198.416 13.206 1.387 105.832 434.053 75.740 387.861 42.073 -1.805 205.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1855.100S 2017-07-30T18:28:44.000+02:00 -88.10650 -88.07604 -14.08475 -14.03100 -14.02692 -14.01294 -13.98850 -13.98664 -10.02233 -9.99902 -9.99295 -9.94256 -9.94196 -9.93427 -9.93093 -9.92993 -9.92801 -7.70818 -7.67643 -5.72999 -5.72617 -5.71912 -5.69987 -5.69535 -5.68529 -0.93926 -0.89063 -0.87452 -0.84057 -0.82264 -0.81882 -0.74796 -0.71979 -0.68378 -0.65551 -0.64225 -0.61019 -0.59144 -0.56489 -0.53754 -0.52769 -0.51530 -0.51117 -0.46907 -0.44653 -0.44003 -0.43213 -0.41435 -0.40959 -0.40285 -0.38410 -0.38256 -0.37318 -0.36887 -0.36523 -0.35960 -0.35604 -0.33926 -0.33452 -0.32288 -0.31205 -0.30330 -0.28268 -0.26172 -0.24313 -0.23657 -0.22007 -0.21314 -0.20181 -0.18965 -0.17307 -0.05221 -0.04747 -0.02821 -0.01525 -0.00039 0.01101 0.01434 0.03020 0.03449 0.04558 0.07166 0.08812 0.09505 0.10048 0.10755 0.11375 0.11932 0.12429 0.13413 0.13893 0.15221 0.15717 0.16373 0.17054 0.18048 0.19447 0.19495 0.20386 0.20637 0.21512 0.22039 0.23967 0.25421 0.25659 0.26075 0.26713 0.27793 0.28328 0.28459 0.28928 0.29225 0.29723 0.30657 0.31575 0.33082 0.33617 0.34411 0.34776 0.37251 0.37900 0.38866 0.39178 0.40132 0.40912 0.41948 0.43178 0.43899 0.44816 0.46863 0.48034 0.48670 0.49592 0.50235 0.51795 0.53278 0.53415 0.56283 0.57074 0.57609 0.58244 0.59791 0.61436 0.61805 0.61934 0.63516 0.64279 0.65936 0.67106 0.69191 0.70497 0.73640 0.75130 0.77415 0.78121 0.79454 0.81653 0.83083 0.84913 0.85341 0.87274 0.87767 0.90120 0.90606 0.91346 0.92811 0.94719 0.98257 1.01068 1.01870 1.02478 1.05884 1.08089 1.08396 1.09860 1.10867 1.11927 1.16719 1.19104 1.20885 1.23737 1.24166 1.30105 1.31389 1.34822 1.36800 1.42133 1.46673 1.47624 5.12050 5.15241 5.16517 5.20678 5.24713 5.27646 7.39617 7.46610 22.35836 22.36481 22.42956 22.43267 22.51489 22.53984 22.58401 22.61875 22.68477 31.41114 31.46774 31.47722 31.50127 31.53964 31.53998 191.63197 191.72558 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 S N N N N N N C C C C C C C C C H H H H H H H H H H H H H H 0.143847 0.156058 -0.361745 -0.035688 -0.427296 -0.097644 -0.575582 -0.057195 -0.296347 -0.688055 -0.822521 0.100839 0.288012 -0.299776 -0.128173 -0.707107 -0.087469 0.245026 0.243860 0.259627 0.269703 0.275999 0.272043 0.340223 0.260266 0.359572 0.321843 0.373828 0.190158 0.255900 0.227795 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 S S N N N N N N C C C C C C C C C 0.143847 0.156058 -0.021522 -0.035688 -0.067724 -0.097644 0.120089 -0.057195 0.192539 -0.158725 -0.274480 0.100839 0.288012 -0.039509 -0.128173 -0.033255 -0.087469 0.00000 1.48013633e+00 -3.62527279e-01 9.52439003e-02 2.34971732e+02 2.02499562e+01 1.98416395e+02 1.32059896e+01 1.38688642e+00 1.05832230e+02 -8.5534 -3.7739 -0.0013 0.0010 0.0020 6.2305 28.5594 40.1254 52.4412 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 28.5205 40.0751 52.3289 62.0416 76.4359 77.8529 95.8573 106.4809 141.8520 150.9127 176.7259 188.3707 201.6328 227.1983 257.0024 268.7530 301.7439 346.8230 380.3642 400.0918 425.3270 440.5770 445.0272 472.6281 494.0439 507.6843 532.8447 553.8858 566.0027 586.6640 601.3737 604.8278 627.5440 635.6371 676.7178 728.6700 747.4814 784.3289 832.9725 874.8353 882.5191 958.4868 1005.6675 1014.6625 1043.7984 1081.9084 1096.6874 1106.3270 1120.1383 1163.9636 1180.7654 1190.4868 1216.5036 1226.7521 1231.6288 1262.8421 1276.5925 1284.2009 1296.0501 1355.0321 1402.4596 1430.4002 1433.0458 1442.6462 1468.7427 1479.5534 1486.0804 1491.7350 1541.8036 1585.2847 1633.5142 1689.3623 2209.4537 2899.2273 2975.7301 2983.4501 3018.2559 3022.6677 3037.0690 3062.6516 3095.8565 3098.9025 3183.7274 3401.6426 3482.8302 3542.3616 3631.2147 4.0633 2.2587 5.3467 9.8307 3.5570 2.6568 4.0380 5.6917 4.9015 5.7295 6.8756 5.1992 4.3681 3.2601 2.4727 3.5281 2.2424 4.4213 3.8509 4.5147 2.8709 1.4371 1.5032 1.4840 4.9617 3.3257 4.5514 4.6964 4.6788 5.2511 4.6229 6.4218 5.6040 5.8722 7.5549 1.4037 3.2164 2.3172 1.4132 1.7082 2.6692 2.0486 2.6304 2.5741 2.4898 1.3446 1.7807 1.6901 2.4982 3.0578 1.9561 1.3896 1.1672 1.4838 1.2734 4.4115 1.7930 1.4229 1.7842 1.4407 1.3687 1.1263 1.1060 1.0960 1.1127 1.1004 1.5688 1.0517 6.6453 2.9774 1.5097 6.9214 12.2634 1.0440 1.0647 1.0932 1.0636 1.0603 1.0908 1.0925 1.1058 1.1056 1.0951 1.0561 1.0788 1.0755 1.0941 0.0019 0.0021 0.0086 0.0223 0.0122 0.0095 0.0219 0.0380 0.0581 0.0769 0.1265 0.1087 0.1046 0.0991 0.0962 0.1501 0.1203 0.3133 0.3283 0.4258 0.3060 0.1644 0.1754 0.1953 0.7135 0.5050 0.7614 0.8489 0.8831 1.0648 0.9850 1.3841 1.3003 1.3979 2.0384 0.4391 1.0588 0.8399 0.5777 0.7703 1.2249 1.1088 1.5674 1.5614 1.5983 0.9273 1.2618 1.2188 1.8468 2.4409 1.6068 1.1603 1.0177 1.3157 1.1381 4.1451 1.7216 1.3826 1.7658 1.5585 1.5862 1.3577 1.3382 1.3439 1.4142 1.4193 2.0413 1.3789 9.3073 4.4087 2.3734 11.6384 35.2722 5.1702 5.5549 5.7333 5.7088 5.7076 5.9280 6.0375 6.2446 6.2556 6.5401 7.2001 7.7101 7.9515 8.5000 0.7914 4.1008 0.4086 0.4756 1.3798 1.7320 1.6053 4.3421 4.1354 6.8713 10.0714 0.4100 13.4736 5.9177 8.0761 2.8170 2.5297 13.3275 22.3134 13.3825 5.2408 40.0042 160.2360 55.2336 17.3583 1.6882 61.5675 16.7269 3.6370 11.3863 3.5793 16.3190 17.7739 25.3712 17.6975 248.8720 85.2151 9.1087 13.2656 8.7515 1.1779 34.3790 14.3055 42.1454 31.4940 0.3124 5.6740 4.6701 7.2746 37.4207 12.3225 3.5567 23.2952 62.1206 16.4470 15.7415 55.5309 51.5118 38.9444 26.6160 46.1900 53.1686 16.6875 10.8290 38.4687 19.9987 118.8227 13.8817 41.6126 205.6394 305.1375 554.1261 241.7018 125.8760 22.8118 58.4058 8.3562 29.6468 26.4852 31.8280 11.7407 7.5446 7.9374 358.8301 191.2712 56.6578 126.6524 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 0.03 -0.04 0.01 0.04 -0.03 -0.03 0.14 0.08 0.00 -0.13 -0.02 -0.02 0.07 -0.04 0.02 -0.13 0.02 0.00 -0.01 0.01 -0.02 0.16 -0.01 -0.02 0.10 -0.01 0.01 0.07 0.00 0.00 -0.03 0.01 0.00 -0.05 -0.04 -0.01 0.02 0.07 0.00 -0.13 0.03 0.00 -0.05 -0.04 0.03 -0.29 -0.01 -0.02 0.12 -0.02 0.00 0.11 0.01 -0.06 0.09 -0.04 0.03 0.06 0.00 0.01 0.06 0.02 0.00 -0.06 -0.05 0.00 -0.03 -0.05 -0.04 0.23 0.11 -0.01 -0.19 -0.03 -0.01 0.05 0.06 0.00 -0.06 0.00 0.00 0.06 0.09 0.11 -0.12 0.06 0.11 -0.57 -0.28 -0.13 -0.34 -0.04 0.00 0.00 0.02 -0.02 -0.04 0.02 -0.02 0.02 -0.05 0.03 0.02 0.07 -0.03 0.16 0.02 0.02 -0.01 -0.02 0.00 -0.11 -0.02 0.00 -0.05 0.01 0.01 -0.10 0.03 0.03 -0.06 0.00 0.00 0.07 -0.01 0.00 0.05 0.02 -0.01 0.05 -0.05 0.03 0.07 -0.02 0.01 -0.04 0.01 0.01 -0.02 0.03 -0.02 0.05 0.06 0.08 -0.15 -0.05 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