Gaussian 09 GINC-KIMIK2032 CBGUSER 000230059 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.14719999999994 0 1 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10841.inp" -scrdir="/scratch/" chk=000230059.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 000230059 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 2 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 11 13 13 13 14 14 14 15 15 15 16 16 16 10 15 16 7 9 8 10 8 11 10 12 12 29 30 8 12 11 13 14 17 18 19 20 21 22 23 24 25 26 27 28 1.3869 1.4831 1.4822 1.38 1.3267 1.3649 1.3852 1.4049 1.3279 1.4005 1.363 1.3721 1.0068 1.0091 1.4396 1.453 1.4697 1.4928 1.4914 1.1021 1.0989 1.099 1.0993 1.105 1.0994 1.1021 1.1112 1.101 1.1025 1.1016 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 7 8 8 10 12 12 29 2 2 8 3 3 4 2 2 11 1 1 3 4 4 9 5 5 6 9 9 9 17 17 18 11 11 11 20 20 21 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 9 10 11 12 29 30 30 8 12 12 4 7 7 11 13 13 3 5 5 9 14 14 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 119.1218 119.4572 115.4308 117.7963 116.8144 118.1769 117.6265 120.7928 120.3557 118.8498 122.3733 121.0335 116.5923 118.6358 122.6179 118.7452 120.9235 118.5284 120.5481 117.6688 117.1481 125.0496 121.9836 117.5909 120.4255 117.388 121.2328 121.3769 111.7105 111.2955 111.2772 107.1158 107.1006 108.122 111.3508 111.6785 111.3293 107.1204 108.0379 107.099 112.3804 110.218 109.5508 107.3304 109.4459 107.79 112.3757 109.5817 110.1577 109.1569 107.6548 107.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 10 10 10 16 16 16 10 10 10 15 15 15 9 9 7 7 10 10 8 8 11 11 8 8 12 12 10 10 29 29 30 30 2 2 12 12 2 2 8 8 2 2 13 13 2 2 2 11 11 11 4 4 4 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 9 9 8 8 10 10 8 8 11 11 10 10 12 12 12 12 12 12 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 3 5 3 5 23 24 25 23 24 25 26 27 28 26 27 28 8 12 11 13 4 7 1 5 3 7 9 14 1 3 6 7 5 7 5 7 3 4 3 4 5 6 5 6 4 14 4 14 17 18 19 17 18 19 20 21 22 20 21 22 15.8349 -168.1515 167.3785 -16.608 80.4469 -39.2193 -157.663 -72.2043 168.1295 49.6857 -76.6823 161.7772 43.3506 75.8715 -45.6691 -164.0957 -0.1448 179.5044 -0.1226 179.8936 -179.119 1.2572 172.6292 -3.0371 -179.944 -0.3055 0.0507 -179.9449 -172.6717 3.015 179.3802 -1.1677 -0.6916 179.8571 179.7794 0.3281 179.9919 0.3685 0.328 -179.2954 179.9618 -0.608 -0.3695 179.0607 0.1774 -179.827 -179.8391 0.1564 -0.0365 119.6458 -119.687 179.9797 -60.3381 60.3292 -119.8059 -0.1019 119.5604 60.1984 179.9024 -60.4354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6998 LenP2D= 23177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00493 0.00855 0.00861 0.00879 0.01268 0.01348 0.01457 0.01615 0.01744 0.01831 0.01864 0.01899 0.01977 0.02033 0.02063 0.02212 0.02568 0.05096 0.07007 0.07238 0.07284 0.07315 0.07347 0.07396 0.07437 0.07461 0.13830 0.15246 0.15773 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16033 0.16040 0.16086 0.16462 0.17446 0.21845 0.24224 0.24993 0.25000 0.25000 0.25000 0.25001 0.25039 0.25261 0.25640 0.26045 0.29122 0.32122 0.32654 0.32917 0.33130 0.33207 0.33295 0.33434 0.33445 0.33471 0.33561 0.33650 0.33756 0.33775 0.33800 0.34261 0.34423 0.36020 0.37120 0.37883 0.41386 0.43888 0.46057 0.46225 0.46723 0.48399 0.49170 0.50659 0.52283 0.55579 0.57478 0.58632 RFO step: Lambda=-3.90961706D-07. 1 2 3 0.00132454 0.00000265 0.00000000 0.00000257 0.00000022 0.00000022 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 A52 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 2.61265 2.77687 2.77311 2.59016 2.56269 2.58820 2.58626 2.62790 2.55959 2.63744 2.54686 2.58352 1.92157 1.92824 2.71838 2.75200 2.74588 2.85464 2.85744 2.08124 2.09163 2.09158 2.09159 2.07915 2.09156 2.09335 2.07694 2.09365 2.09416 2.09385 2.07533 2.11057 2.13485 2.03777 2.04793 2.02864 2.05190 2.04186 2.09649 2.05422 2.13247 2.15213 2.09486 2.03620 2.07495 2.13187 2.07636 2.09624 2.06059 2.12635 2.04838 2.02591 2.20890 2.14181 2.03784 2.10354 2.10256 2.11891 2.06171 1.90924 1.94919 1.94920 1.89546 1.89555 1.86347 1.94540 1.90374 1.94504 1.90184 1.86490 1.90189 1.92489 1.89321 1.92630 1.91512 1.89152 1.91287 1.92646 1.92524 1.90022 1.88871 1.91110 1.91206 0.00180 -3.14010 3.14118 -0.00071 2.11017 0.01239 -2.08349 -1.02933 -3.12711 1.06019 -2.08900 2.10782 0.00919 1.05047 -1.03590 -3.13452 0.00072 -3.14043 0.00015 -3.14138 -3.14138 -0.00067 -3.14033 0.00160 3.14132 0.00057 0.00026 -3.14155 3.14092 -0.00101 -3.14141 -0.00053 0.00053 -3.14038 3.14024 -0.00067 3.14135 -0.00112 -0.00067 3.14004 -3.14071 0.00018 0.00130 -3.14099 -0.00066 3.14115 3.14086 -0.00051 -0.00102 2.09783 -2.09999 3.14064 -1.04370 1.04167 -2.10074 0.00002 2.10062 1.04064 3.14140 -1.04118 -0.00014 0.00011 0.00010 0.00005 -0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00010 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00000 0.00006 -0.00003 -0.00015 0.00018 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00001 -0.00007 0.00000 -0.00003 -0.00005 0.00004 0.00011 0.00000 -0.00003 -0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00003 0.00006 0.00009 -0.00001 0.00004 0.00002 0.00002 -0.00005 0.00004 0.00003 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00011 -0.00004 0.00003 -0.00007 -0.00006 -0.00010 -0.00015 0.00024 0.00002 0.00003 0.00003 -0.00002 -0.00006 0.00013 -0.00007 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00006 -0.00004 0.00008 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00004 -0.00009 -0.00003 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00005 0.00004 -0.00002 -0.00011 0.00017 -0.00014 0.00008 -0.00011 0.00008 0.00016 -0.00011 -0.00010 0.00082 0.00101 -0.00095 -0.00076 -0.00343 -0.00335 -0.00320 -0.00175 -0.00167 -0.00152 0.00490 0.00472 0.00486 0.00320 0.00302 0.00316 -0.00016 -0.00037 -0.00007 -0.00017 -0.00023 0.00041 -0.00026 -0.00047 0.00041 -0.00022 0.00000 0.00037 0.00000 0.00021 -0.00032 0.00012 0.00027 -0.00015 0.00019 -0.00023 -0.00033 0.00031 -0.00013 0.00052 0.00005 0.00047 -0.00015 0.00027 0.00015 -0.00023 0.00026 -0.00012 -0.00002 -0.00004 -0.00004 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00013 0.00024 0.00022 0.00023 -0.00016 0.00012 0.00013 0.00017 -0.00010 -0.00009 0.00018 0.00018 -0.00014 -0.00037 -0.00003 0.00002 -0.00007 -0.00001 -0.00008 -0.00005 0.00008 0.00001 0.00007 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 0.00002 0.00016 -0.00002 -0.00007 0.00005 0.00014 0.00004 -0.00029 0.00025 -0.00002 -0.00026 -0.00001 0.00005 -0.00006 -0.00021 0.00027 -0.00002 -0.00007 0.00008 -0.00009 0.00009 0.00000 0.00003 -0.00005 0.00002 -0.00016 -0.00003 0.00019 0.00002 0.00000 -0.00001 -0.00009 -0.00015 0.00024 0.00001 -0.00003 -0.00010 0.00005 0.00003 0.00005 -0.00015 -0.00002 -0.00003 0.00009 0.00006 0.00005 0.00007 0.00038 -0.00019 -0.00034 -0.00024 0.00032 -0.00019 0.00015 0.00036 -0.00019 -0.00006 -0.00007 -0.00081 -0.00065 0.00073 0.00089 -0.00098 -0.00084 -0.00136 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0.00002 -0.00013 -0.00004 0.00003 0.00008 0.00003 0.00004 0.00012 0.00042 -0.00021 -0.00045 -0.00007 0.00019 -0.00011 0.00004 0.00043 -0.00003 -0.00017 -0.00017 0.00002 0.00036 -0.00021 0.00013 -0.00441 -0.00419 -0.00455 -0.00419 -0.00397 -0.00433 0.00110 0.00117 0.00109 0.00087 0.00095 0.00087 -0.00059 -0.00088 -0.00010 -0.00040 -0.00059 0.00074 -0.00044 -0.00083 0.00079 -0.00050 -0.00016 0.00073 -0.00015 0.00024 -0.00055 0.00045 -0.00005 -0.00101 0.00106 0.00010 -0.00042 0.00092 -0.00014 0.00119 -0.00022 0.00075 -0.00049 0.00048 0.00049 -0.00044 0.00080 -0.00013 0.00034 0.00037 0.00035 0.00003 0.00006 0.00004 -0.00054 -0.00055 -0.00051 0.00033 0.00032 0.00037 2.61257 2.77706 2.77331 2.59032 2.56260 2.58817 2.58644 2.62807 2.55948 2.63713 2.54692 2.58353 1.92154 1.92825 2.71832 2.75191 2.74600 2.85468 2.85751 2.08122 2.09161 2.09157 2.09156 2.07913 2.09155 2.09339 2.07699 2.09359 2.09412 2.09383 2.07542 2.11051 2.13441 2.03826 2.04793 2.02841 2.05192 2.04189 2.09637 2.05413 2.13268 2.15213 2.09479 2.03626 2.07490 2.13195 2.07633 2.09625 2.06061 2.12633 2.04830 2.02582 2.20906 2.14181 2.03788 2.10350 2.10253 2.11880 2.06186 1.90922 1.94916 1.94915 1.89551 1.89558 1.86349 1.94527 1.90370 1.94507 1.90192 1.86493 1.90194 1.92502 1.89362 1.92609 1.91466 1.89145 1.91306 1.92635 1.92528 1.90066 1.88869 1.91093 1.91189 0.00182 -3.13973 3.14097 -0.00058 2.10576 0.00819 -2.08805 -1.03352 -3.13109 1.05586 -2.08790 2.10899 0.01028 1.05134 -1.03494 -3.13366 0.00013 -3.14130 0.00005 3.14141 3.14122 0.00008 -3.14077 0.00077 -3.14108 0.00008 0.00010 -3.14081 3.14077 -0.00077 3.14123 -0.00008 0.00048 -3.14139 3.14130 -0.00056 3.14094 -0.00020 -0.00081 3.14123 -3.14094 0.00093 0.00081 -3.14051 -0.00017 3.14071 -3.14152 -0.00063 -0.00068 2.09820 -2.09965 3.14067 -1.04364 1.04171 -2.10129 -0.00054 2.10011 1.04097 -3.14147 -1.04082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000037 0.008916 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.487683e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 11 13 13 13 14 14 14 15 15 15 16 16 16 10 15 16 7 9 8 10 8 11 10 12 12 29 30 8 12 11 13 14 17 18 19 20 21 22 23 24 25 26 27 28 1.3826 1.4695 1.4675 1.3707 1.3561 1.3696 1.3686 1.3906 1.3545 1.3957 1.3477 1.3671 1.0168 1.0204 1.4385 1.4563 1.4531 1.5106 1.5121 1.1013 1.1068 1.1068 1.1068 1.1002 1.1068 1.1078 1.0991 1.1079 1.1082 1.108 1.0982 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 15 7 8 8 10 12 12 29 2 2 8 3 3 4 2 2 11 1 1 3 4 4 9 5 5 6 9 9 9 17 17 18 11 11 11 20 20 21 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 9 10 11 12 29 30 30 8 12 12 4 7 7 11 13 13 3 5 5 9 14 14 6 7 7 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.9267 122.3178 116.7554 117.3376 116.2325 117.5651 116.9898 120.12 117.6982 122.1818 123.308 120.0266 116.6654 118.8862 122.1469 118.9669 120.1059 118.0632 121.8309 117.3633 116.0761 126.5606 122.7164 116.7595 120.5242 120.4678 121.4047 118.1275 109.3913 111.6802 111.6808 108.602 108.6072 106.769 111.4632 109.076 111.4429 108.9672 106.8512 108.9704 110.2883 108.4727 110.3688 109.7281 108.376 109.5995 110.3782 110.3082 108.8747 108.2153 109.4978 109.5528 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 16 16 10 10 10 16 16 16 10 10 10 15 15 15 9 9 7 7 10 10 8 8 11 11 8 8 12 12 10 10 29 29 30 30 2 2 12 12 2 2 8 8 2 2 13 13 2 2 2 11 11 11 4 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 9 9 8 8 10 10 8 8 11 11 10 10 12 12 12 12 12 12 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 3 5 3 5 23 24 25 23 24 25 26 27 28 26 27 28 8 12 11 13 4 7 1 5 3 7 9 14 1 3 6 7 5 7 5 7 3 4 3 4 5 6 5 6 4 14 4 14 17 18 19 17 18 19 20 21 22 20 21 0.1031 -179.9143 179.9764 -0.0409 120.9038 0.7097 -119.3754 -58.9763 -179.1704 60.7445 -119.6909 120.7692 0.5267 60.1875 -59.3525 -179.5949 0.0412 -179.9332 0.0085 180.0122 180.0121 -0.0382 -179.9275 0.0919 -180.0158 0.0329 0.015 -179.9973 179.9612 -0.058 180.0107 -0.0301 0.0302 -179.9303 179.9224 -0.0381 179.9863 -0.0641 -0.0385 179.9111 -179.9496 0.0105 0.0744 -179.9655 -0.038 179.9748 -180.0418 -0.029 -0.0586 120.1965 -120.3207 179.9451 -59.7997 59.6831 -120.3638 0.0009 120.3567 59.6242 -180.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.14719999999994 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526753 0.000000 2.372003 3.721869 0.000000 4.750704 2.854875 2.382189 0.000000 2.378601 3.708938 2.471502 4.211667 0.000000 4.712459 2.878837 4.201274 4.906990 2.336903 0.000000 4.147850 1.379953 2.460424 2.447747 2.454135 2.463685 0.000000 3.599460 2.470619 1.364924 1.404924 2.806790 3.735101 1.439571 0.000000 6.261423 1.326694 4.134617 2.447599 4.771850 4.203814 2.317731 2.769748 0.000000 1.386933 4.145880 1.385150 3.631656 1.400538 3.610560 2.765978 2.342517 4.909741 0.000000 5.916972 2.433991 3.581134 1.327852 4.974384 5.073315 2.725791 2.344950 1.469737 4.687400 0.000000 3.611428 2.466321 2.829686 3.748961 1.363035 1.372086 1.452971 2.460915 3.660516 2.364272 4.176325 0.000000 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-723.5993 -258.3872 -0.7238 4.4416 -1.8970 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 0 204.14719999999994 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492630 0.000000 2.350294 3.720174 0.000000 4.726845 2.865554 2.376934 0.000000 2.357058 3.681371 2.469116 4.198000 0.000000 4.713487 2.786754 4.191240 4.857259 2.356694 0.000000 4.122419 1.370651 2.458005 2.437368 2.445945 2.422207 0.000000 3.583738 2.472538 1.369614 1.390626 2.807404 3.707919 1.438505 0.000000 6.256039 1.356118 4.152809 2.464441 4.774989 4.142138 2.329153 2.783367 0.000000 1.382555 4.110377 1.368590 3.603085 1.395673 3.608096 2.739985 2.325068 4.900037 0.000000 5.910471 2.434597 3.596794 1.354478 4.966517 5.002350 2.714708 2.347705 1.453059 4.672363 0.000000 3.578492 2.448910 2.824382 3.740174 1.347738 1.367139 1.456296 2.463814 3.672724 2.339149 4.169213 0.000000 7.742169 2.459365 5.663403 3.842193 6.121431 5.061857 3.711480 4.293909 1.510610 6.374800 2.590111 4.908029 0.000000 7.169127 3.814002 4.818964 2.442402 6.441432 6.485448 4.226775 3.721226 2.574817 6.021061 1.512092 5.681193 3.017830 0.000000 1.469454 6.393219 2.767183 4.962663 3.726973 6.054575 5.048941 4.136789 6.919764 2.481734 6.277633 4.819729 8.430373 7.325211 0.000000 1.467468 6.379124 3.721339 6.068542 2.780605 4.956051 5.050308 4.821743 7.323796 2.496844 7.169197 4.128287 8.758315 8.502439 2.500857 0.000000 8.009372 2.519205 6.121715 4.608647 6.140534 4.685556 3.887337 4.781102 2.144684 6.626819 3.485958 4.834180 1.101346 4.101279 8.856215 8.879493 0.000000 8.288452 3.204500 6.156634 4.201976 6.768818 5.786875 4.370106 4.810175 2.177707 6.944761 2.918632 5.596242 1.106843 2.993060 8.898551 9.347842 1.793260 0.000000 8.289631 3.205205 6.157173 4.201785 6.769513 5.787131 4.370721 4.810671 2.177695 6.945628 2.917864 5.596688 1.106816 2.991116 8.900217 9.349321 1.793297 1.776807 0.000000 7.835243 4.171316 5.509404 3.188817 7.009844 6.878509 4.742916 4.381493 2.893671 6.666845 2.176289 6.178127 2.981282 1.106820 8.023779 9.140855 4.046183 2.550891 3.106744 0.000000 7.041230 4.575267 4.727976 2.487312 6.682544 7.083408 4.707097 3.876629 3.472964 6.038215 2.141121 6.119535 4.100965 1.100241 6.976023 8.447629 5.171751 4.056655 4.055005 1.796440 0.000000 7.835046 4.170897 5.508976 3.188549 7.008868 6.877034 4.742269 4.381156 2.893557 6.666335 2.176024 6.176953 2.981835 1.106805 8.024460 9.140691 4.046115 3.110086 2.549530 1.777726 1.796463 0.000000 2.124917 7.101316 3.538196 5.662752 4.358553 6.674020 5.766282 4.875349 7.628248 3.213507 6.973138 5.486631 9.130020 7.981267 1.107754 2.777473 9.553675 9.506973 9.673888 8.583700 7.593522 8.767146 0.000000 2.095401 5.951041 2.232256 4.127415 3.919022 6.103667 4.679850 3.539079 6.284788 2.532359 5.475147 4.775617 7.784313 6.400721 1.099069 3.417229 8.320120 8.199675 8.204285 7.111074 5.970925 7.115491 1.804722 0.000000 2.126046 7.087492 3.521672 5.642054 4.354685 6.668719 5.753268 4.858420 7.611066 3.205662 6.952918 5.478985 9.112892 7.958885 1.107913 2.791832 9.538483 9.655645 9.489392 8.745804 7.569792 8.560629 1.796775 1.803426 0.000000 2.124636 7.076605 4.348744 6.682448 3.539149 5.641361 5.757032 5.482952 8.000109 3.219889 7.807205 4.853957 9.433972 9.106427 2.787490 1.108181 9.563633 9.932807 10.094497 9.665972 9.008032 9.830474 2.605029 3.764155 3.183730 0.000000 2.123635 7.088109 4.351938 6.687458 3.549435 5.654988 5.767255 5.489462 8.010099 3.225109 7.814221 4.865599 9.445113 9.112122 2.780170 1.108019 9.576162 10.102774 9.946078 9.835842 9.011564 9.673051 3.150857 3.766114 2.612897 1.795388 0.000000 2.098155 5.934071 3.925381 6.128599 2.255547 4.130724 4.690895 4.783136 7.018027 2.565153 7.082945 3.536503 8.376972 8.503254 3.420539 1.098219 8.369732 9.008372 9.007962 9.102750 8.590092 9.100541 3.764331 4.191332 3.770762 1.801823 1.802301 0.000000 4.842634 3.803312 4.795821 5.763081 2.576273 1.016849 3.355020 4.532189 5.158897 3.958811 5.994290 2.073226 6.046273 7.486227 6.271307 4.776401 5.603136 6.763528 6.764004 7.882968 8.052778 7.881548 6.829035 6.490402 6.827478 5.415683 5.430045 3.810367 0.000000 5.593800 2.375875 4.738858 4.918685 3.261780 1.020379 2.556504 3.980916 3.686553 4.389992 4.782014 2.051116 4.356429 6.189731 6.869396 5.942915 3.833035 5.093858 5.094247 6.498247 6.918480 6.496989 7.510179 6.802317 7.503126 6.624839 6.639006 5.145047 1.783365 0.000000 1.0674739 0.3283515 0.2527268 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7005 LenP2D= 23207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -716.786495792343 -716.885065052092 -0.098569259749 -717.011171295607 -0.126106243515 -717.021115721292 -0.009944425685 -717.050718307444 -0.029602586152 -717.054155893063 -0.003437585620 -717.054259923976 -0.000104030912 -717.054285734907 -0.000025810931 -717.054289794259 -0.000004059352 -717.054147504908 0.000142289351 -717.054147586008 -0.000000081100 -717.054147686562 -0.000000100554 -717.054147791580 -0.000000105018 -717.054147803394 -0.000000011814 -717.054147803889 -0.000000000495 -717.054147803939 -0.000000000050 -717.054147803971 -0.000000000032 -717.054147804 17 7.137748801788e+02 -3.816486051174e+03 1.312382241762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39672436e-01 1.01327429e+00 1.46763501e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004799163 -0.001192499 0.013888484 -0.019780723 0.014610894 0.000166326 -0.012286752 0.001103928 -0.000569524 -0.024252447 -0.003823677 0.000205218 0.000778652 -0.006084770 -0.000720026 0.006574037 -0.007073127 -0.000146680 0.000197406 0.001486609 -0.000708201 0.002486413 0.000559450 0.001696171 0.009062585 -0.016300941 -0.000116647 0.019062881 0.002038500 -0.008097717 0.005543289 0.015142512 -0.000055056 -0.012143616 -0.000738955 0.001501991 0.007489236 0.007677692 -0.000004784 0.005032261 -0.012864781 -0.000104759 0.009228493 -0.004446768 -0.011392669 0.003565039 0.007092461 -0.010588253 -0.004027244 -0.000007218 0.000019932 0.004117199 -0.003304452 0.002559657 0.004084231 -0.003280208 -0.002577289 0.004686673 0.001881839 0.002491470 -0.003566115 0.004102342 0.000020917 0.004674728 0.001888939 -0.002458769 -0.001087231 0.000863043 0.004463171 -0.002698647 0.006993740 0.003290628 -0.002973757 0.002128013 0.000057663 -0.000248083 -0.000875936 0.004353413 -0.000212259 -0.003201579 0.000040189 0.001817429 -0.005133827 0.002762949 -0.010514303 0.001999777 0.000044895 0.010189786 -0.001240999 -0.000022699 0.024252447 0.006827251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -717.061704978806 -717.061829660261 -0.000124681455 -717.061829140922 0.000000519339 -717.061638884495 0.000190256427 -717.061638500138 0.000000384357 -717.061639188098 -0.000000687960 -717.061639259773 -0.000000071675 -717.061639273357 -0.000000013585 -717.061639274655 -0.000000001298 -717.061639274820 -0.000000000165 -717.061639274828 -0.000000000008 -717.061639274829 -0.000000000001 -717.061639275 12 7.137353809784e+02 -3.819002642022e+03 1.313631771424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -14.026792 -14.020346 -14.014535 -13.997317 -13.990731 -13.974795 -9.995821 -9.991197 -9.966912 -9.953141 -9.948395 -9.941571 -9.916597 -9.911165 -9.897491 -9.892559 -0.925059 -0.892793 -0.871089 -0.841139 -0.817438 -0.788304 -0.725881 -0.666665 -0.663819 -0.649152 -0.620534 -0.582615 -0.562417 -0.556040 -0.511939 -0.490129 -0.484575 -0.458185 -0.436960 -0.425174 -0.420758 -0.407303 -0.394356 -0.381965 -0.379559 -0.363965 -0.355720 -0.350744 -0.348711 -0.348064 -0.339114 -0.333482 -0.329702 -0.322081 -0.275397 -0.253733 -0.247329 -0.243978 -0.207909 -0.206741 -0.178132 -0.175430 -0.090147 -0.048967 -0.014240 0.032526 0.069268 0.082902 0.090988 0.102230 0.106627 0.111838 0.117600 0.124337 0.128530 0.136086 0.143550 0.147497 0.167193 0.168907 0.177188 0.179521 0.187191 0.187744 0.195032 0.201597 0.214676 0.214987 0.215998 0.220775 0.224535 0.236899 0.247081 0.254528 0.266605 0.273291 0.281067 0.283864 0.288399 0.288644 0.293755 0.308939 0.321102 0.323850 0.335223 0.337627 0.352575 0.362364 0.367588 0.374017 0.386715 0.400513 0.404387 0.414716 0.427391 0.427676 0.441517 0.442546 0.442576 0.456281 0.460498 0.502387 0.505334 0.515558 0.518811 0.546187 0.558236 0.587262 0.605505 0.607759 0.626279 0.644682 0.650413 0.673426 0.701663 0.719168 0.725852 0.730734 0.747990 0.760765 0.786539 0.812704 0.831592 0.847682 0.852134 0.884469 0.892047 0.937685 0.943136 0.962724 0.977757 0.995582 0.999936 1.005962 1.028484 1.038705 1.060975 1.088749 1.113775 1.116573 1.125922 1.144014 1.151784 1.159317 1.168666 1.205783 1.224225 1.232535 1.292953 1.342078 1.347629 1.404034 1.436338 1.484617 1.532399 1.572212 22.340361 22.411893 22.477987 22.552620 22.575592 22.608684 22.614571 22.618046 22.669846 22.685277 31.467474 31.499922 31.525779 31.559148 31.578180 31.599902 22.046948 22.045506 22.045611 22.045231 22.045533 22.044976 15.958111 15.955423 15.954577 15.955947 15.955601 15.952148 15.957192 15.957114 15.955448 15.955156 1.791376 1.826072 1.921246 1.975012 2.024045 2.081607 1.665435 1.603593 1.559930 1.480414 1.653986 1.736924 1.676550 1.701828 1.460529 1.490364 1.676427 1.561270 1.553540 1.636509 1.035580 0.979936 1.529606 1.033290 1.447813 1.015607 1.367771 1.158593 1.025056 1.198314 1.381149 1.255590 1.179652 1.298936 1.516994 1.959182 1.368659 1.886997 1.734754 1.956408 1.913706 1.716920 1.841110 1.719424 1.937959 2.040045 1.453274 1.094312 1.424848 1.365411 1.264273 1.102840 1.162914 2.310188 1.178206 1.353239 1.264068 1.056036 1.290753 1.148406 0.984441 1.206611 1.014897 1.732590 1.519820 1.880054 1.006043 1.789845 1.553173 1.317063 1.702722 1.601127 1.109966 1.666133 2.011765 1.210889 1.873092 1.608532 1.825378 1.382073 1.663660 2.305575 1.269296 1.315974 2.311171 2.295320 2.322432 1.347642 1.531514 2.283908 2.559642 1.960590 1.639082 2.808280 1.460670 1.995214 2.318151 1.858641 1.838859 2.688039 2.706792 2.847414 1.595933 3.247089 1.822328 2.726575 2.755346 2.650040 3.218900 2.100976 2.235559 2.093786 2.207422 2.680545 2.432352 2.179459 2.279362 2.173507 2.192155 2.061683 2.477139 2.462624 2.614969 2.613160 2.912236 2.875582 2.603497 3.008193 2.943120 2.873284 2.742031 2.755273 2.520670 2.769449 2.531132 2.885265 2.708809 2.720226 2.672890 2.547809 2.679480 2.556935 2.685886 2.616504 2.642007 2.673293 2.648034 2.642999 2.831303 3.282513 3.162093 3.962121 3.901533 4.120035 4.099411 4.249260 57.410772 57.421750 57.399831 57.390645 57.402250 57.400160 57.396873 57.403242 57.378751 57.386806 80.070841 80.072230 80.069147 80.071857 80.067733 80.069007 7.137353809785D+02 PT1915.200S Thu Jan 4 21:01:49 2018 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.115241 -0.004917 -0.050944 0.035467 -0.106458 -0.611840 -0.134735 -0.097734 0.082967 0.054347 0.109364 0.130967 -0.787774 -0.782794 -0.625303 -0.619518 0.248579 0.227342 0.227643 0.226326 0.264243 0.226487 0.226039 0.287042 0.213324 0.226902 0.215543 0.268156 0.325068 0.341450 0.00000 -13.97479 -9.99582 -9.99120 -9.96691 -9.95314 -9.94840 -9.94157 -9.91660 -9.91116 -9.89749 -9.89256 -0.92506 -0.89279 -0.87109 -0.84114 -0.81744 -0.78830 -0.72588 -0.66667 -0.66382 -0.64915 -0.62053 -0.58261 -0.56242 -0.55604 -0.51194 -0.49013 -0.48457 -0.45819 -0.43696 -0.42517 -0.42076 -0.40730 -0.39436 -0.38197 -0.37956 -0.36396 -0.35572 -0.35074 -0.34871 -0.34806 -0.33911 -0.33348 -0.32970 -0.32208 -0.27540 -0.25373 -0.24733 -0.24398 -0.20791 -0.20674 -0.17813 -0.17543 -0.09015 -0.04897 -0.01424 0.03253 0.06927 0.08290 0.09099 0.10223 0.10663 0.11184 0.11760 0.12434 0.12853 0.13609 0.14355 0.14750 0.16719 0.16891 0.17719 0.17952 0.18719 0.18774 0.19503 0.20160 0.21468 0.21499 0.21600 0.22077 0.22453 0.23690 0.24708 0.25453 0.26661 0.27329 0.28107 0.28386 0.28840 0.28864 0.29375 0.30894 0.32110 0.32385 0.33522 0.33763 0.35258 0.36236 0.36759 0.37402 0.38672 0.40051 0.40439 0.41472 0.42739 0.42768 0.44152 0.44255 0.44258 0.45628 0.46050 0.50239 0.50533 0.51556 0.51881 0.54619 0.55824 0.58726 0.60550 0.60776 0.62628 0.64468 0.65041 0.67343 0.70166 0.71917 0.72585 0.73073 0.74799 0.76076 0.78654 0.81270 0.83159 0.84768 0.85213 0.88447 0.89205 0.93769 0.94314 0.96272 0.97776 0.99558 0.99994 1.00596 1.02848 1.03870 1.06097 1.08875 1.11377 1.11657 1.12592 1.14401 1.15178 1.15932 1.16867 1.20578 1.22423 1.23254 1.29295 1.34208 1.34763 1.40403 1.43634 1.48462 1.53240 1.57221 22.34036 22.41189 22.47799 22.55262 22.57559 22.60868 22.61457 22.61805 22.66985 22.68528 31.46747 31.49992 31.52578 31.55915 31.57818 31.59990 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 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1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15913 0.83119 0.81747 0.69001 0.94685 0.95576 1.18457 0.06468 0.05187 0.42134 1.15974 0.83030 0.88348 0.76169 0.94188 1.15821 0.82667 -0.09528 0.28322 0.28781 1.15965 0.83038 0.87778 0.73454 0.90986 1.11557 0.93402 -0.07854 0.27064 0.31451 1.15982 0.83019 0.89228 0.77629 0.92957 1.15285 0.82392 -0.15133 0.29183 0.27618 1.15961 0.83048 0.87302 0.72406 1.04757 0.98619 0.93460 0.16563 0.06033 0.32549 1.15905 0.83132 0.82069 0.74583 1.01147 0.96009 1.18468 0.19236 0.18895 0.52194 1.17421 0.81407 0.75626 0.37118 0.87026 0.91618 0.84634 0.01285 0.13476 0.24489 1.17435 0.81406 0.77523 0.31132 0.88757 0.89973 0.78531 -0.06630 0.28741 0.21368 1.17439 0.81409 0.76362 0.38419 0.89451 0.88477 0.77911 -0.09253 0.08524 0.21431 1.17440 0.81431 0.77694 0.25760 0.87103 0.86795 0.79565 -0.00996 0.16581 0.20122 1.17447 0.81402 0.77096 0.38334 0.88694 0.91228 0.73826 -0.06996 0.06601 0.21379 1.17441 0.81398 0.77999 0.25765 0.91715 0.87104 0.76097 0.11782 -0.00253 0.17889 1.17419 0.81430 0.72488 0.72068 0.88117 0.93573 0.92053 0.16390 0.23360 0.21044 1.17419 0.81428 0.72542 0.72365 0.90715 0.91335 0.91753 0.18410 0.21321 0.20095 1.17424 0.81436 0.73216 0.70661 0.98064 0.77291 0.93984 0.21784 0.09240 0.19965 1.17424 0.81436 0.73192 0.70307 0.84064 0.91101 0.94175 0.12795 0.17751 0.20468 0.50770 0.24703 0.50703 0.26583 0.50704 0.26589 0.50652 0.26933 0.50629 0.23090 0.50653 0.26930 0.51094 0.27336 0.50136 0.19284 0.51085 0.27250 0.51088 0.27085 0.51095 0.27108 0.50446 0.20942 0.48863 0.18750 0.48089 0.16955 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.122880 -0.037729 -0.068400 0.018399 -0.106990 -0.616384 -0.140999 -0.082362 0.098296 0.085053 0.109891 0.130605 -0.779412 -0.773845 -0.630644 -0.627134 0.245269 0.227145 0.227067 0.224146 0.262817 0.224173 0.215694 0.305795 0.216647 0.218265 0.217971 0.286113 0.323871 0.349561 0.00000 1.19735702e-01 1.05270798e+00 -1.15617473e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3043 2.6757 -0.0029 2.6930 -70.2960 -89.3660 -96.1267 0.1445 -0.4196 0.0124 14.9669 -4.1031 -10.8638 0.1445 -0.4196 0.0124 -6.3342 63.8591 -4.4612 -8.1922 -22.7937 -0.7518 2.5633 -2.0811 -1.3585 0.3609 -3818.3639 -1122.3497 -124.1833 12.6585 26.1176 -25.5376 2.1835 32.1704 1.6184 -889.4905 -714.9505 -258.0724 -0.1299 10.0046 -0.9553 0 -717.0616393 3.829E-9 4.346E-5 11.1275356,-3.0505545,-8.0769811,0.1074113,-0.3119795,0.009222 C01 [X(C10H14N6)] 0.1197357 1.052708 -0.0011562 @ 0.000019960 -0.000026847 0.000098777 0.000069206 -0.000008586 -0.000020464 0.000011077 -0.000094210 0.000042847 0.000078374 -0.000017033 0.000011570 -0.000063751 -0.000100895 -0.000009149 -0.000023355 0.000074316 0.000000240 -0.000053458 -0.000034891 -0.000020962 -0.000072391 0.000056125 -0.000089521 -0.000007354 0.000008583 0.000021782 -0.000077705 0.000147159 -0.000041806 -0.000023739 -0.000024779 0.000057268 0.000025156 0.000001113 0.000108143 0.000004835 -0.000017868 -0.000000188 0.000021540 0.000006930 -0.000025543 0.000069422 -0.000022571 -0.000058393 0.000051421 0.000068852 -0.000042969 0.000011140 -0.000014762 0.000001319 -0.000012037 0.000001723 -0.000010228 -0.000009898 0.000004984 0.000003623 -0.000024676 -0.000004788 -0.000007487 0.000002323 -0.000005108 -0.000002358 -0.000014138 -0.000016418 0.000004043 0.000035470 -0.000017691 0.000010504 -0.000012988 -0.000082761 0.000006260 -0.000007052 0.000012740 0.000023862 0.000036375 0.000003770 -0.000021497 -0.000007130 0.000056050 -0.000003973 -0.000053053 0.000085553 -0.000011568 0.000029140 -0.000027999 -0.000010475 -0.000002715 -0.000010691 -0.000013657 204.14719999999994 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230059 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.14719999999994 0 1 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11477.inp" -scrdir="/scratch/" chk=000230059-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 000230059 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 2 0 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 (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| 0.000137 0.000044 0.027875 0.006107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.487297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.5738289845 188 440 188 58 58 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 30 30 30 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 0 204.14719999999994 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492631 0.000000 2.350294 3.720173 0.000000 4.726845 2.865555 2.376933 0.000000 2.357058 3.681372 2.469117 4.198000 0.000000 4.713487 2.786754 4.191240 4.857259 2.356695 0.000000 4.122419 1.370652 2.458004 2.437369 2.445945 2.422207 0.000000 3.583738 2.472538 1.369614 1.390625 2.807405 3.707919 1.438505 0.000000 6.256040 1.356119 4.152809 2.464442 4.774990 4.142138 2.329154 2.783367 0.000000 1.382556 4.110377 1.368590 3.603085 1.395673 3.608096 2.739984 2.325068 4.900037 0.000000 5.910471 2.434598 3.596793 1.354478 4.966517 5.002351 2.714709 2.347704 1.453059 4.672362 0.000000 3.578493 2.448909 2.824382 3.740174 1.347738 1.367139 1.456295 2.463814 3.672724 2.339148 4.169213 0.000000 7.742168 2.459365 5.663402 3.842194 6.121431 5.061857 3.711480 4.293909 1.510609 6.374799 2.590111 4.908029 0.000000 7.169127 3.814002 4.818963 2.442402 6.441432 6.485448 4.226776 3.721226 2.574817 6.021060 1.512092 5.681193 3.017830 0.000000 1.469454 6.393219 2.767183 4.962663 3.726973 6.054575 5.048941 4.136790 6.919765 2.481734 6.277632 4.819729 8.430372 7.325211 0.000000 1.467467 6.379124 3.721340 6.068542 2.780605 4.956051 5.050308 4.821743 7.323797 2.496845 7.169197 4.128287 8.758314 8.502439 2.500856 0.000000 8.009373 2.519205 6.121715 4.608648 6.140535 4.685557 3.887338 4.781103 2.144684 6.626819 3.485958 4.834181 1.101346 4.101279 8.856216 8.879493 0.000000 8.288452 3.204500 6.156633 4.201976 6.768818 5.786875 4.370106 4.810175 2.177707 6.944760 2.918633 5.596242 1.106844 2.993060 8.898551 9.347842 1.793260 0.000000 8.289632 3.205206 6.157173 4.201786 6.769514 5.787132 4.370722 4.810671 2.177695 6.945628 2.917865 5.596688 1.106817 2.991117 8.900218 9.349321 1.793297 1.776808 0.000000 7.835243 4.171316 5.509404 3.188818 7.009844 6.878509 4.742917 4.381493 2.893670 6.666845 2.176289 6.178127 2.981282 1.106820 8.023780 9.140855 4.046183 2.550891 3.106744 0.000000 7.041231 4.575267 4.727976 2.487313 6.682545 7.083408 4.707097 3.876629 3.472964 6.038215 2.141121 6.119535 4.100964 1.100241 6.976023 8.447630 5.171751 4.056655 4.055005 1.796440 0.000000 7.835047 4.170897 5.508976 3.188549 7.008869 6.877034 4.742270 4.381157 2.893557 6.666335 2.176025 6.176954 2.981834 1.106806 8.024460 9.140691 4.046115 3.110086 2.549530 1.777725 1.796463 0.000000 2.124917 7.101316 3.538197 5.662752 4.358554 6.674021 5.766282 4.875349 7.628249 3.213508 6.973138 5.486632 9.130020 7.981266 1.107754 2.777473 9.553676 9.506973 9.673889 8.583700 7.593523 8.767146 0.000000 2.095401 5.951042 2.232257 4.127415 3.919023 6.103667 4.679851 3.539080 6.284789 2.532360 5.475147 4.775618 7.784313 6.400721 1.099069 3.417230 8.320121 8.199676 8.204286 7.111075 5.970926 7.115491 1.804722 0.000000 2.126046 7.087492 3.521673 5.642054 4.354685 6.668719 5.753268 4.858420 7.611067 3.205662 6.952918 5.478985 9.112892 7.958885 1.107913 2.791832 9.538483 9.655645 9.489392 8.745804 7.569792 8.560629 1.796775 1.803425 0.000000 2.124635 7.076605 4.348744 6.682447 3.539148 5.641361 5.757032 5.482952 8.000109 3.219889 7.807204 4.853957 9.433971 9.106426 2.787490 1.108181 9.563633 9.932806 10.094496 9.665972 9.008032 9.830474 2.605030 3.764155 3.183730 0.000000 2.123635 7.088109 4.351939 6.687458 3.549435 5.654987 5.767255 5.489462 8.010099 3.225109 7.814221 4.865599 9.445112 9.112121 2.780170 1.108019 9.576162 10.102774 9.946079 9.835841 9.011565 9.673052 3.150858 3.766114 2.612897 1.795388 0.000000 2.098155 5.934072 3.925381 6.128599 2.255547 4.130725 4.690895 4.783137 7.018028 2.565154 7.082945 3.536504 8.376972 8.503254 3.420539 1.098219 8.369733 9.008372 9.007962 9.102751 8.590093 9.100542 3.764331 4.191332 3.770762 1.801822 1.802301 0.000000 4.842633 3.803312 4.795821 5.763082 2.576273 1.016850 3.355019 4.532189 5.158898 3.958810 5.994290 2.073226 6.046274 7.486227 6.271307 4.776400 5.603137 6.763529 6.764005 7.882968 8.052779 7.881549 6.829035 6.490403 6.827478 5.415682 5.430045 3.810367 0.000000 5.593800 2.375875 4.738858 4.918686 3.261780 1.020379 2.556503 3.980916 3.686553 4.389991 4.782015 2.051115 4.356429 6.189732 6.869396 5.942915 3.833035 5.093858 5.094247 6.498247 6.918481 6.496989 7.510179 6.802318 7.503126 6.624838 6.639006 5.145048 1.783366 0.000000 C10H14N6 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 0 204.14719999999994 AuxInfo=1/0/N:13,14,15,16,9,11,7,12,8,10,6,2,4,5,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2/rA:30NN2N2N2N2NC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s4s7;s2;s1s3s5;s4s9;s5s6s7;s9;s11;s1;s1;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0674738 0.3283515 0.2527268 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= 7750 NPrTT= 39718 LenC2= 7005 LenP2D= 23207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -716.799875055769 -716.895895437034 -0.096020381265 -717.013242066130 -0.117346629096 -717.018437337777 -0.005195271647 -717.058272771148 -0.039835433371 -717.061617211855 -0.003344440707 -717.061787780890 -0.000170569035 -717.061829480431 -0.000041699541 -717.061834785833 -0.000005305402 -717.061648526611 0.000186259223 -717.061648489218 0.000000037393 -717.061648763837 -0.000000274618 -717.061648874818 -0.000000110982 -717.061648888603 -0.000000013785 -717.061648889176 -0.000000000573 -717.061648889292 -0.000000000116 -717.061648889338 -0.000000000046 -717.061648889335 0.000000000003 -717.061648889 18 7.137353199336e+02 -3.819002466400e+03 1.313631668592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 8.68D+02 1.71D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 2.67D+02 2.89D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 9.09D-01 1.18D-01. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 4.10D-04 2.48D-03. 64 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 5.89D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 8.17D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.32D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.529 1.831 161.611 0.004 0.053 78.651 546.117 4.684 339.299 0.044 0.112 125.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1598.100S Thu Jan 4 21:08:47 2018 -14.02679 -14.02035 -14.01454 -13.99732 -13.99073 -13.97480 -9.99582 -9.99120 -9.96691 -9.95314 -9.94840 -9.94157 -9.91660 -9.91117 -9.89749 -9.89256 -0.92506 -0.89279 -0.87109 -0.84114 -0.81744 -0.78830 -0.72588 -0.66667 -0.66382 -0.64915 -0.62053 -0.58262 -0.56242 -0.55604 -0.51194 -0.49013 -0.48458 -0.45819 -0.43696 -0.42517 -0.42076 -0.40730 -0.39436 -0.38197 -0.37956 -0.36396 -0.35572 -0.35074 -0.34871 -0.34806 -0.33911 -0.33348 -0.32970 -0.32208 -0.27540 -0.25374 -0.24733 -0.24398 -0.20791 -0.20674 -0.17813 -0.17543 -0.09015 -0.04897 -0.01424 0.03252 0.06927 0.08290 0.09099 0.10223 0.10663 0.11184 0.11760 0.12434 0.12853 0.13608 0.14355 0.14749 0.16719 0.16890 0.17719 0.17952 0.18718 0.18774 0.19503 0.20159 0.21468 0.21498 0.21599 0.22077 0.22453 0.23690 0.24708 0.25452 0.26659 0.27327 0.28106 0.28386 0.28840 0.28864 0.29375 0.30894 0.32110 0.32383 0.33522 0.33762 0.35257 0.36236 0.36759 0.37401 0.38671 0.40051 0.40438 0.41471 0.42739 0.42767 0.44151 0.44254 0.44258 0.45628 0.46049 0.50238 0.50534 0.51555 0.51881 0.54618 0.55823 0.58726 0.60550 0.60776 0.62627 0.64468 0.65041 0.67343 0.70166 0.71916 0.72585 0.73073 0.74799 0.76076 0.78654 0.81270 0.83159 0.84768 0.85213 0.88447 0.89204 0.93768 0.94314 0.96272 0.97775 0.99558 0.99994 1.00596 1.02848 1.03870 1.06097 1.08874 1.11377 1.11657 1.12592 1.14401 1.15178 1.15931 1.16866 1.20578 1.22422 1.23253 1.29295 1.34208 1.34763 1.40402 1.43633 1.48460 1.53239 1.57221 22.34036 22.41189 22.47798 22.55262 22.57559 22.60868 22.61457 22.61805 22.66984 22.68528 31.46747 31.49992 31.52578 31.55915 31.57818 31.59990 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.122859 -0.037719 -0.068364 0.018408 -0.106961 -0.616381 -0.140986 -0.082383 0.098298 0.084985 0.109865 0.130586 -0.779408 -0.773851 -0.630642 -0.627149 0.245269 0.227148 0.227068 0.224153 0.262819 0.224178 0.215690 0.305793 0.216649 0.218267 0.217973 0.286118 0.323872 0.349563 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 N N N N N N C C C C C C C C C C -0.122859 -0.037719 -0.068364 0.018408 -0.106961 0.057053 -0.140986 -0.082383 0.098298 0.084985 0.109865 0.130586 -0.079922 -0.062701 0.107490 0.095210 0.00000 1.27373175e-01 1.05178953e+00 3.34435284e-03 2.80529306e+02 1.83138786e+00 1.61611072e+02 3.83410990e-03 5.33059732e-02 7.86505131e+01 -8.0819 -7.8727 -0.0010 -0.0008 -0.0005 8.8579 52.2258 72.1339 93.0000 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 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 52.2140 72.1207 92.9891 104.6448 118.9017 129.2440 155.4007 159.5757 181.6500 201.5096 233.9503 258.0671 281.8907 287.2407 317.9851 343.6091 364.4760 420.9546 455.0867 465.1069 497.0121 536.8751 553.8388 575.7036 620.5164 620.7718 630.6402 673.9278 696.8284 722.5298 730.7490 818.1800 821.2679 865.8268 964.3826 999.6600 1012.7775 1020.7183 1052.4380 1052.6379 1071.1819 1098.4716 1107.6566 1149.4332 1167.0438 1214.9175 1238.8499 1259.5859 1322.5586 1328.2336 1372.5876 1380.9561 1394.8243 1397.4926 1409.2828 1410.4492 1435.5710 1443.5218 1458.4044 1458.6706 1467.8420 1471.9536 1475.4648 1482.6781 1492.7250 1499.4570 1528.3897 1554.5537 1568.7278 1612.9835 2955.4828 2962.4843 2974.9609 2976.9388 3024.9947 3031.3109 3047.9765 3051.5283 3107.9509 3120.4156 3123.8538 3132.3166 3519.2104 3684.8337 3.5992 2.7261 1.1388 2.0903 1.3685 1.1395 1.4376 3.5293 1.7499 4.4621 3.2115 4.2921 2.5058 4.2512 3.3105 3.2625 4.3813 3.4609 3.7138 3.8343 4.2628 1.4942 7.4557 5.6131 4.7432 3.6855 1.1556 6.0833 7.3403 5.6423 7.8568 6.2788 10.7092 4.4237 2.1584 1.8122 2.0089 1.4145 1.6831 1.3762 3.9108 1.2145 2.6075 1.3687 4.1497 2.8265 6.3698 6.4563 8.5904 4.6229 8.7297 1.5051 1.6825 1.9401 1.1493 1.3875 2.2702 1.5487 1.3740 1.0481 1.0614 1.0461 1.2828 1.0458 1.0463 2.8436 3.7800 2.1866 4.0037 2.5487 1.0370 1.0371 1.0382 1.0387 1.1010 1.1012 1.0969 1.0965 1.0979 1.0978 1.0967 1.0953 1.0448 1.1044 0.0058 0.0084 0.0058 0.0135 0.0114 0.0112 0.0205 0.0530 0.0340 0.1068 0.1036 0.1684 0.1173 0.2067 0.1972 0.2270 0.3429 0.3613 0.4532 0.4887 0.6204 0.2538 1.3474 1.0961 1.0760 0.8368 0.2708 1.6279 2.1000 1.7355 2.4719 2.4764 4.2558 1.9539 1.1827 1.0670 1.2141 0.8683 1.0984 0.8984 2.6439 0.8634 1.8849 1.0654 3.3300 2.4580 5.7598 6.0352 8.8531 4.8052 9.6901 1.6911 1.9287 2.2324 1.3449 1.6263 2.7565 1.9014 1.7218 1.3140 1.3473 1.3354 1.6454 1.3546 1.3736 3.7669 5.2025 3.1133 5.8051 3.9069 5.3371 5.3629 5.4137 5.4234 5.9358 5.9618 6.0039 6.0160 6.2482 6.2980 6.3054 6.3314 7.6240 8.8353 2.2772 1.5845 0.8575 5.3737 0.6091 0.2099 0.0032 2.0392 0.7162 3.0228 3.6523 0.9005 0.5456 1.6522 2.2248 5.9844 1.6163 3.3380 14.1005 5.5703 0.2401 204.1114 5.4672 1.9332 1.8404 1.6776 64.2246 0.8946 0.4418 8.4045 15.0439 3.4035 5.0674 9.2903 105.3985 1.6115 3.4424 7.4540 0.0021 7.8138 29.5587 0.0401 66.6298 0.0385 19.1006 106.2598 4.9065 10.3558 122.0442 29.0835 74.5048 74.5644 12.0568 138.2713 21.6106 23.2089 57.9190 33.7748 95.3925 0.1804 12.2659 36.2861 50.4281 1.0236 34.8101 149.1701 38.5460 54.8150 950.4904 460.5540 42.0601 255.7535 34.4585 17.6038 53.9887 32.6237 29.1555 9.5222 12.7127 7.6967 0.9486 1.7992 85.9536 57.1179 7 7 7 7 7 7 6 6 6 6 6 6 6 6 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