Gaussian 09 GINC-KIMIK2023 CBGUSER 000215998 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1399.inp" -scrdir="/scratch/" chk=000215998.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 000215998 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 10 5 10 19 6 9 15 32 33 6 8 12 10 13 14 11 20 11 18 21 22 23 24 16 25 17 26 16 17 27 28 29 30 31 1.2168 1.4283 1.4112 1.0215 1.3565 1.3634 1.4031 1.0077 1.0079 1.4286 1.4059 1.496 1.4912 1.4053 1.4029 1.3929 1.0983 1.4076 1.4935 1.0873 1.0977 1.0982 1.1054 1.3894 1.0935 1.39 1.0919 1.4157 1.4159 1.0866 1.0862 1.1025 1.0987 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 10 6 15 15 32 2 2 6 3 3 5 10 10 13 5 5 11 3 3 11 1 1 2 8 8 9 6 6 6 22 22 23 7 7 16 7 7 17 4 4 16 13 13 15 14 14 15 9 9 9 29 29 30 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 19 19 9 32 33 33 6 8 8 5 12 12 13 14 14 11 20 20 11 18 18 2 7 7 9 21 21 22 23 24 23 24 24 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 29 30 31 30 31 31 125.8486 115.8159 118.2762 119.5623 118.1747 118.1286 113.7334 119.5044 122.3456 118.1489 121.6588 115.882 122.4592 118.4816 121.5481 119.9093 119.6867 120.2601 120.0528 121.5912 117.0144 121.3944 122.6383 124.1331 113.2232 119.3517 120.1918 120.4565 111.7669 111.7094 110.9818 109.2117 106.4508 106.4475 120.4857 119.4433 120.0702 120.5136 119.9266 119.5546 119.9288 119.9117 120.0753 119.5038 120.0865 120.4093 119.4971 120.1398 120.3626 111.832 111.2365 111.2661 107.1671 107.1943 107.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 19 19 5 5 19 19 9 9 6 6 32 32 33 33 2 2 8 8 2 2 6 6 3 3 3 5 5 5 13 13 14 14 10 10 14 14 10 10 13 13 5 5 20 20 3 3 18 18 3 3 3 11 11 11 7 7 25 25 7 7 26 26 4 4 17 17 4 4 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 10 10 10 10 6 6 9 9 15 15 15 15 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 8 6 8 1 7 1 7 5 12 11 18 16 17 16 17 3 12 3 12 11 20 11 20 22 23 24 22 23 24 1 2 1 2 16 25 16 25 17 26 17 26 9 21 9 21 8 21 8 21 29 30 31 29 30 31 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 -175.6689 4.7186 1.4679 -178.1447 1.6403 -179.1724 -175.4329 3.7544 -0.1604 179.8236 0.0001 -179.9564 -163.2526 20.0822 -19.732 163.6027 -179.3759 0.6412 0.2529 -179.73 179.4327 -0.764 -0.1849 179.6184 117.5999 -119.6927 -1.0673 -62.4163 60.2911 178.9165 52.4704 -126.7027 -124.6844 56.1424 -178.5414 1.1265 -1.3386 178.3294 178.1233 -1.0472 1.0084 -178.1621 0.0351 179.9692 -179.7687 0.1655 0.0628 -179.8712 -179.9826 0.0834 -0.1564 119.6331 -120.0007 179.887 -60.3235 60.0427 0.5592 -179.2251 -179.1067 1.1091 0.0897 179.8129 179.2633 -1.0135 -176.1156 3.668 0.5442 -179.6723 175.7919 -3.9307 -0.8684 179.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 49251 LenC2= 8220 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00799 0.00833 0.01055 0.01338 0.01411 0.01445 0.01502 0.01556 0.01647 0.01714 0.01743 0.01852 0.01858 0.01934 0.02028 0.02050 0.02061 0.02080 0.02101 0.02114 0.02135 0.02166 0.02193 0.02205 0.04962 0.07027 0.07249 0.07407 0.07513 0.14988 0.15451 0.15789 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16032 0.16054 0.16105 0.21983 0.22412 0.22890 0.22942 0.23927 0.24242 0.24708 0.24792 0.24974 0.25000 0.25184 0.25264 0.29141 0.32383 0.32751 0.33093 0.33303 0.33422 0.33824 0.33842 0.33897 0.33931 0.33970 0.34424 0.34685 0.35112 0.35189 0.35242 0.37665 0.39718 0.40636 0.41252 0.42086 0.43139 0.43584 0.43970 0.44023 0.44844 0.45195 0.45653 0.46285 0.46344 0.46463 0.48286 0.50436 0.52004 0.55399 0.82986 RFO step: Lambda=-8.13348011D-08. 1 2 0.00134964 0.00000086 0.00000086 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40545 2.67986 2.65107 1.92855 2.57736 2.58870 2.62842 1.92000 1.92013 2.70677 2.68506 2.86924 2.83003 2.68643 2.68834 2.66034 2.06195 2.67834 2.86358 2.06992 2.09591 2.09547 2.07915 2.64791 2.06922 2.65493 2.07464 2.69874 2.69692 2.07249 2.07238 2.08088 2.09077 2.09066 2.24252 2.01143 2.02860 2.09074 2.11217 2.10868 2.06229 2.06284 2.15572 2.06462 2.12995 2.03121 2.12202 2.04857 2.17703 2.05728 2.07164 2.08238 2.12915 2.11042 2.04253 2.13023 2.14100 2.12682 2.01526 2.09898 2.09292 2.09128 1.95737 1.95997 1.89056 1.88526 1.88411 1.88383 2.12052 2.05419 2.10847 2.11712 2.11333 2.05182 2.10819 2.10779 2.06718 2.10184 2.09426 2.08709 2.10219 2.09283 2.08807 1.91081 1.94430 1.94449 1.89578 1.89649 1.87053 -3.14015 0.00472 -0.03869 3.10618 0.07604 -3.08010 -3.02509 0.10195 0.00071 -3.13904 -0.00043 -3.14091 -3.13745 -0.00418 -0.00709 3.12618 -3.13730 0.00236 0.00119 3.14085 3.13499 -0.01080 -0.00332 3.13407 2.06828 -2.08802 -0.00925 -1.07149 1.05540 3.13417 0.27300 -2.85417 -2.84128 0.31473 -3.13818 -0.00078 -0.02197 3.11543 3.13129 0.03669 0.01713 -3.07747 0.00366 -3.14044 -3.13362 0.00547 -0.00180 -3.14090 3.13863 -0.00046 -0.00744 2.08973 -2.10561 3.13528 -1.05074 1.03710 0.00935 -3.13442 -3.12792 0.01150 0.00027 -3.12675 3.09647 -0.03055 -3.14124 0.00252 0.00849 -3.13094 3.13651 -0.01962 -0.01322 3.11384 -0.00006 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00007 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00016 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00010 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00006 -0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00004 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00008 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00047 0.00043 0.00048 0.00044 -0.00004 -0.00043 -0.00006 -0.00045 -0.00005 -0.00002 0.00007 0.00005 0.00058 0.00060 -0.00036 -0.00034 -0.00007 -0.00010 -0.00003 -0.00006 0.00013 0.00018 0.00009 0.00014 0.00004 0.00000 0.00001 0.00006 0.00003 0.00004 0.00046 0.00084 0.00093 0.00131 0.00021 0.00025 -0.00023 -0.00019 -0.00033 -0.00026 0.00014 0.00021 -0.00008 -0.00008 -0.00013 -0.00013 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00008 0.00021 0.00014 0.00018 0.00011 -0.00005 0.00007 -0.00011 0.00001 -0.00009 -0.00002 -0.00011 -0.00004 0.00001 -0.00011 0.00003 -0.00009 -0.00007 -0.00005 -0.00009 0.00001 -0.00005 0.00003 -0.00012 -0.00008 -0.00009 -0.00004 0.00000 0.00002 0.00005 -0.00002 -0.00009 0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00004 0.00006 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00007 -0.00010 0.00002 -0.00005 -0.00004 0.00010 -0.00001 0.00004 -0.00003 0.00002 0.00006 -0.00007 -0.00019 0.00023 -0.00003 0.00001 0.00003 -0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00012 0.00008 0.00000 -0.00001 0.00001 0.00003 -0.00009 -0.00002 -0.00003 0.00001 0.00012 0.00005 -0.00006 0.00001 0.00001 0.00019 -0.00019 0.00001 0.00006 -0.00007 0.00001 -0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00006 0.00000 0.00138 0.00142 0.00119 0.00122 -0.00013 0.00000 0.00006 0.00019 0.00009 -0.00002 0.00004 0.00015 0.00021 -0.00008 0.00047 0.00018 -0.00012 -0.00001 -0.00015 -0.00004 0.00006 -0.00014 0.00009 -0.00011 0.00034 0.00025 0.00033 0.00023 0.00014 0.00022 -0.00038 -0.00050 -0.00071 -0.00083 -0.00020 -0.00023 0.00011 0.00008 0.00025 0.00001 -0.00007 -0.00032 0.00003 0.00002 0.00024 0.00023 -0.00010 -0.00010 -0.00021 -0.00021 -0.00063 -0.00066 -0.00071 -0.00053 -0.00056 -0.00060 -0.00020 0.00005 -0.00017 0.00008 0.00012 -0.00015 0.00037 0.00010 -0.00005 -0.00030 0.00024 -0.00001 0.00009 0.00035 -0.00020 0.00007 -0.00012 -0.00012 -0.00009 -0.00001 -0.00008 0.00002 -0.00010 -0.00007 -0.00007 -0.00001 -0.00002 0.00004 0.00021 -0.00006 -0.00010 0.00003 0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00009 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00017 -0.00014 0.00000 -0.00007 -0.00005 0.00011 0.00004 -0.00005 0.00000 0.00002 0.00005 -0.00007 -0.00020 0.00019 0.00001 -0.00002 0.00008 -0.00007 -0.00001 -0.00003 0.00003 0.00006 -0.00014 0.00008 0.00000 -0.00002 0.00002 0.00006 -0.00012 -0.00006 -0.00006 0.00003 0.00016 0.00002 0.00004 -0.00006 -0.00001 0.00029 -0.00027 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00003 -0.00010 0.00008 -0.00004 -0.00006 0.00000 0.00004 0.00009 -0.00002 0.00185 0.00185 0.00168 0.00167 -0.00017 -0.00043 0.00000 -0.00026 0.00003 -0.00004 0.00011 0.00020 0.00079 0.00052 0.00011 -0.00016 -0.00019 -0.00011 -0.00018 -0.00010 0.00019 0.00004 0.00018 0.00004 0.00038 0.00025 0.00034 0.00030 0.00017 0.00026 0.00008 0.00034 0.00023 0.00048 0.00002 0.00002 -0.00012 -0.00011 -0.00008 -0.00026 0.00007 -0.00011 -0.00005 -0.00005 0.00011 0.00010 -0.00011 -0.00010 -0.00020 -0.00019 -0.00067 -0.00070 -0.00076 -0.00059 -0.00061 -0.00068 0.00002 0.00020 0.00001 0.00019 0.00007 -0.00008 0.00026 0.00011 -0.00014 -0.00032 0.00012 -0.00005 0.00010 0.00024 -0.00017 -0.00002 2.40533 2.67975 2.65099 1.92855 2.57727 2.58872 2.62832 1.91994 1.92006 2.70676 2.68504 2.86928 2.83023 2.68637 2.68824 2.66038 2.06195 2.67828 2.86361 2.06992 2.09592 2.09545 2.07914 2.64793 2.06919 2.65502 2.07465 2.69875 2.69689 2.07249 2.07237 2.08087 2.09077 2.09065 2.24249 2.01159 2.02846 2.09075 2.11210 2.10863 2.06240 2.06288 2.15567 2.06463 2.12997 2.03126 2.12195 2.04837 2.17721 2.05729 2.07162 2.08247 2.12908 2.11041 2.04251 2.13027 2.14106 2.12668 2.01535 2.09899 2.09290 2.09129 1.95744 1.95985 1.89050 1.88520 1.88414 1.88400 2.12054 2.05423 2.10841 2.11711 2.11362 2.05155 2.10818 2.10784 2.06713 2.10185 2.09422 2.08711 2.10221 2.09273 2.08815 1.91077 1.94424 1.94449 1.89582 1.89658 1.87051 -3.13830 0.00656 -0.03701 3.10785 0.07586 -3.08054 -3.02509 0.10169 0.00075 -3.13909 -0.00031 -3.14072 -3.13666 -0.00366 -0.00698 3.12602 -3.13749 0.00225 0.00100 3.14075 3.13518 -0.01076 -0.00314 3.13411 2.06865 -2.08777 -0.00891 -1.07119 1.05557 3.13443 0.27308 -2.85383 -2.84105 0.31522 -3.13816 -0.00076 -0.02209 3.11531 3.13121 0.03644 0.01720 -3.07757 0.00361 -3.14049 -3.13351 0.00557 -0.00191 -3.14100 3.13843 -0.00066 -0.00811 2.08904 -2.10638 3.13469 -1.05135 1.03642 0.00936 -3.13422 -3.12791 0.01169 0.00034 -3.12683 3.09672 -0.03045 -3.14138 0.00220 0.00862 -3.13099 3.13661 -0.01937 -0.01338 3.11382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.005308 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 10 5 10 19 6 9 15 32 33 6 8 12 10 13 14 11 20 11 18 21 22 23 24 16 25 17 26 16 17 27 28 29 30 31 1.2729 1.4181 1.4029 1.0205 1.3639 1.3699 1.3909 1.016 1.0161 1.4324 1.4209 1.5183 1.4976 1.4216 1.4226 1.4078 1.0911 1.4173 1.5153 1.0954 1.1091 1.1089 1.1002 1.4012 1.095 1.4049 1.0979 1.4281 1.4271 1.0967 1.0967 1.1012 1.1064 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 10 6 15 15 32 2 2 6 3 3 5 10 10 13 5 5 11 3 3 11 1 1 2 8 8 9 6 6 6 22 22 23 7 7 16 7 7 17 4 4 16 13 13 15 14 14 15 9 9 9 29 29 30 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 10 19 19 9 32 33 33 6 8 8 5 12 12 13 14 14 11 20 20 11 18 18 2 7 7 9 21 21 22 23 24 23 24 24 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 29 30 31 30 31 31 128.4871 115.2463 116.2303 119.7907 121.0182 120.8184 118.1603 118.1921 123.5134 118.2943 122.0374 116.3798 121.5827 117.3742 124.7344 117.8737 118.6964 119.3118 121.9913 120.9179 117.0286 122.0534 122.6704 121.858 115.4662 120.263 119.9156 119.8213 112.1492 112.2982 108.3211 108.0173 107.9514 107.9358 121.497 117.6963 120.8063 121.3023 121.0849 117.5606 120.7903 120.7677 118.4404 120.4267 119.992 119.5812 120.4465 119.9106 119.6377 109.4816 111.4004 111.4112 108.6201 108.6609 107.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 19 19 5 5 19 19 9 9 6 6 32 32 33 33 2 2 8 8 2 2 6 6 3 3 3 5 5 5 13 13 14 14 10 10 14 14 10 10 13 13 5 5 20 20 3 3 18 18 3 3 3 11 11 11 7 7 25 25 7 7 26 26 4 4 17 17 4 4 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 5 5 5 10 10 10 10 6 6 9 9 15 15 15 15 6 6 6 6 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 8 6 8 1 7 1 7 5 12 11 18 16 17 16 17 3 12 3 12 11 20 11 20 22 23 24 22 23 24 1 2 1 2 16 25 16 25 17 26 17 26 9 21 9 21 8 21 8 21 29 30 31 29 30 31 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 -179.9176 0.2703 -2.2169 177.971 4.3565 -176.477 -173.3251 5.8414 0.0408 -179.8539 -0.0244 -179.9611 -179.7627 -0.2397 -0.4062 179.1168 -179.754 0.1353 0.0681 179.9574 179.6217 -0.6188 -0.1903 179.5693 118.5035 -119.6348 -0.5302 -61.3917 60.4699 179.5746 15.642 -163.5319 -162.7933 18.0328 -179.8043 -0.0446 -1.259 178.5008 179.4095 2.1023 0.9814 -176.3258 0.2095 -179.9337 -179.5433 0.3135 -0.1031 -179.9601 179.8303 -0.0266 -0.426 119.7329 -120.6428 179.6381 -60.203 59.4213 0.5355 -179.5888 -179.2168 0.6589 0.0157 -179.1493 177.4144 -1.7506 -179.9797 0.1441 0.4865 -179.3897 179.7088 -1.1239 -0.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 226.1692999999999 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307446 0.000000 5.262044 3.719791 0.000000 6.439850 6.398501 9.967975 0.000000 2.907122 1.428261 2.432121 7.826758 0.000000 4.321430 2.467919 1.356487 8.618014 1.428608 0.000000 2.395954 2.423773 6.143324 4.200858 3.798908 4.870812 0.000000 2.786983 2.482934 2.805099 8.663087 1.405859 2.431535 4.477550 0.000000 5.180353 4.206263 1.363421 10.603207 2.779140 2.350299 6.555309 2.417368 0.000000 1.216810 1.411187 4.954531 5.691642 2.528274 3.800278 1.491198 3.008738 5.190751 0.000000 4.120486 3.744227 2.418886 10.035252 2.419975 2.770119 5.861576 1.392905 1.407611 4.399553 0.000000 5.161815 2.935027 2.418647 8.231115 2.563813 1.496030 5.019672 3.826102 3.688456 4.337441 4.264548 0.000000 3.018839 3.536752 7.171777 3.703328 4.840205 5.924648 1.405269 5.398327 7.532317 2.489392 6.770485 6.055967 0.000000 3.502924 3.020116 6.556316 3.703769 4.390310 5.249282 1.402870 5.237779 7.118718 2.526024 6.571242 5.134219 2.430808 0.000000 5.052630 5.044039 8.671663 1.403131 6.470172 7.332952 2.799581 7.267862 9.249209 4.290069 8.644379 7.073829 2.423165 2.423842 0.000000 4.353379 4.716347 8.369632 2.440279 6.088203 7.073854 2.426137 6.740289 8.825656 3.774720 8.117800 7.002105 1.389364 2.809840 1.415663 0.000000 4.704254 4.340879 7.846559 2.440249 5.735682 6.516365 2.424971 6.612093 8.474101 3.799549 7.951915 6.218722 2.809514 1.390037 1.415872 2.453110 0.000000 6.580929 5.698415 2.437095 12.093422 4.272130 3.694909 8.046387 3.797725 1.493540 6.668211 2.530285 4.848009 9.006407 8.596992 10.741974 10.309111 9.952101 0.000000 3.194714 1.021460 3.950001 6.021674 2.086616 2.597075 2.528361 3.366196 4.714625 2.097748 4.505990 2.493226 3.638564 2.785899 4.751687 4.614877 3.974378 6.172960 0.000000 2.068361 2.735713 3.903390 8.362741 2.176909 3.436683 4.179452 1.098314 3.416723 2.703869 2.163045 4.733083 4.975803 5.070808 6.960347 6.336916 6.412368 4.690012 3.740854 0.000000 4.553649 4.633199 3.398390 10.757900 3.408634 3.857130 6.557770 2.155378 2.171434 5.069086 1.087291 5.350887 7.387740 7.334614 9.356404 8.758291 8.713593 2.757513 5.473109 2.489758 0.000000 5.227659 2.960013 3.147612 7.746166 2.912410 2.158909 4.778953 4.218959 4.342723 4.291972 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4.359805 0.000000 7.449870 6.141402 2.511730 12.589871 4.775949 3.875343 8.588236 4.599606 2.149834 7.301361 3.457842 4.766378 9.779444 8.882848 11.262304 11.029945 10.241437 1.101156 6.423162 5.588677 3.842135 5.483540 5.497856 4.360478 9.791058 8.194191 11.938819 10.617348 0.000000 7.053741 6.244629 3.202586 12.761369 4.844759 4.389483 8.593745 4.223971 2.178037 7.182547 2.899958 5.597150 9.610893 9.157119 11.393069 10.943361 10.548209 1.106390 6.745126 5.013813 2.860703 6.397151 6.151895 5.461619 9.427729 8.653623 11.745627 11.085054 1.792940 0.000000 7.072235 6.244792 3.208039 12.723650 4.846148 4.394053 8.575017 4.222314 2.178128 7.181305 2.895062 5.603127 9.658427 9.054861 11.359394 10.976575 10.448708 1.106332 6.755585 5.012907 2.851344 6.146598 6.410440 5.471879 9.533985 8.474643 11.818844 10.933527 1.793351 1.780700 0.000000 7.182385 6.971827 10.384773 1.016022 8.377904 9.023649 4.860570 9.338170 11.145146 6.350594 10.688332 8.434584 4.553926 4.064327 2.103179 3.376155 2.668333 12.639460 6.493529 9.122598 11.486808 7.827368 7.944104 9.340385 5.517008 4.749460 3.705633 2.477321 12.892825 13.192149 13.114808 0.000000 6.887450 7.231687 10.859074 1.016089 8.642448 9.508963 4.857549 9.397136 11.446552 6.320563 10.795426 9.162993 4.058418 4.554762 2.101223 2.666150 3.373835 12.961427 6.968948 8.993201 11.475321 8.666301 8.654713 10.156310 4.785402 5.491749 2.474071 3.704973 13.345547 13.417585 13.415151 1.743322 0.000000 1.3421279 0.1635344 0.1467023 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 49251 LenC2= 8168 LenP2D= 26511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.619180701408 -780.619179093730 0.000001607678 -780.829662703666 -0.210483609936 -780.893826435133 -0.064163731467 -780.965547858771 -0.071721423637 -780.967329829874 -0.001781971104 -780.967610106316 -0.000280276441 -780.967673120526 -0.000063014210 -780.967677037435 -0.000003916910 -780.967694070296 -0.000017032861 -780.967694034635 0.000000035661 -780.967694261989 -0.000000227354 -780.967694331792 -0.000000069803 -780.967694342648 -0.000000010856 -780.967694343422 -0.000000000773 -780.967694343436 -0.000000000014 -780.967694343461 -0.000000000025 -780.967694343 17 7.778006258478e+02 -4.203065008021e+03 1.452187822447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93186523e+00 -7.76767829e-01 -6.90319772e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012614004 0.070363783 -0.009117335 -0.009776502 -0.000895018 -0.001434301 -0.003874933 -0.001099255 0.000437161 -0.004840651 0.005580548 -0.004046841 0.010131389 -0.008178225 0.001168900 -0.001508008 0.003322741 -0.000874661 -0.008706396 0.004310528 0.001697301 0.007516901 0.018263545 -0.005761471 -0.001795189 -0.002878670 0.000765078 0.009926862 -0.067127760 0.010306930 -0.004586140 -0.002228520 0.000806699 -0.000938962 -0.010871912 0.003834599 -0.003069624 0.008984588 0.003127154 -0.008208919 -0.005450021 -0.003280481 0.013195120 -0.008267760 0.003240372 0.003301345 -0.001170186 -0.000278670 0.005635541 -0.000402719 0.000940629 -0.012327656 -0.004306927 0.001362416 0.003068926 0.001367190 0.000254335 -0.002151132 -0.005831170 0.001900682 -0.002753851 0.004080984 -0.001196650 0.006417269 -0.002814541 -0.003858388 0.006352321 -0.000199606 0.003921680 -0.000785175 0.005293638 -0.001712058 -0.000923352 0.001034266 0.000139647 -0.001984318 -0.001208478 -0.002283961 0.004788358 0.001998030 0.003989929 0.003248653 -0.004775328 -0.003585882 0.003602348 -0.000913836 0.000234792 -0.002271302 0.004737882 0.001858328 -0.002292191 0.003099099 -0.004095436 0.002272619 -0.009520798 -0.006885569 0.005950654 0.005703910 0.008425072 0.070363783 0.011163262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.981784616892 -780.981832258427 -0.000047641535 -780.981832157955 0.000000100473 -780.981832384387 -0.000000226432 -780.981832469514 -0.000000085127 -780.981832475697 -0.000000006183 -780.981832475953 -0.000000000256 -780.981832476012 -0.000000000059 -780.981832476017 -0.000000000005 -780.981832476 9 7.770959255933e+02 -4.183952639225e+03 1.443063069044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731037 -14.039343 -14.025635 -13.984265 -10.002765 -9.967687 -9.950862 -9.939687 -9.931293 -9.923003 -9.915101 -9.914486 -9.910901 -9.910557 -9.903186 -9.900569 -9.896314 -9.880021 -0.944652 -0.868402 -0.857774 -0.845274 -0.775321 -0.718431 -0.716862 -0.686620 -0.680506 -0.651837 -0.625705 -0.582852 -0.569974 -0.559143 -0.539744 -0.513729 -0.501614 -0.488282 -0.484512 -0.453442 -0.427951 -0.411173 -0.405084 -0.398789 -0.392190 -0.383928 -0.375814 -0.371171 -0.365291 -0.362385 -0.359696 -0.350598 -0.339203 -0.332206 -0.319405 -0.318443 -0.315193 -0.308281 -0.284925 -0.266122 -0.237148 -0.235487 -0.206821 -0.194403 -0.189960 -0.184124 -0.069340 -0.046296 -0.043614 -0.024764 0.022572 0.040629 0.047290 0.091700 0.094249 0.094665 0.107568 0.112405 0.112974 0.116120 0.139546 0.141881 0.148195 0.152566 0.156906 0.160869 0.164309 0.169268 0.183675 0.191205 0.199572 0.202174 0.206148 0.210276 0.223266 0.237856 0.245008 0.250801 0.264190 0.264931 0.266103 0.268952 0.276348 0.282880 0.288759 0.298377 0.304407 0.309783 0.320670 0.327672 0.330638 0.342696 0.348208 0.352352 0.357183 0.360812 0.362570 0.366944 0.373393 0.379861 0.383278 0.395147 0.399775 0.404412 0.409560 0.413936 0.415885 0.419916 0.427494 0.429552 0.442893 0.449907 0.451154 0.460819 0.474478 0.490679 0.494842 0.509211 0.533662 0.537834 0.558901 0.588523 0.602193 0.605115 0.616028 0.621030 0.645450 0.646754 0.662362 0.671948 0.677230 0.714173 0.742066 0.749824 0.766576 0.781574 0.790184 0.816507 0.838843 0.865977 0.886974 0.893763 0.912272 0.923901 0.936951 0.952694 0.957099 0.963741 0.972502 0.999256 1.011412 1.034458 1.044063 1.054962 1.067583 1.082651 1.085891 1.113853 1.135315 1.143746 1.168888 1.187022 1.194756 1.228252 1.283724 1.295657 1.340682 1.365289 1.394335 1.411548 1.441094 1.449221 1.470567 1.730327 22.284870 22.354020 22.494689 22.529482 22.566311 22.580973 22.582825 22.627600 22.651050 22.668124 22.686197 22.705619 22.754144 22.775443 31.475555 31.517789 31.553040 41.571747 29.117390 22.044350 22.046911 22.045756 15.957074 15.957870 15.955839 15.955200 15.956438 15.954872 15.953604 15.954885 15.954400 15.954887 15.954147 15.954154 15.955354 15.955663 2.419778 1.960860 1.856799 2.002350 1.573309 1.702623 1.601406 1.607875 1.718478 1.430828 1.620694 1.681198 1.410225 1.503407 1.627533 1.665249 1.264720 1.374601 1.440010 1.552636 1.431415 1.418187 1.351877 1.184202 1.245915 1.193489 1.276648 1.226186 0.953893 1.604826 1.515889 1.126944 1.627693 1.383803 1.287590 1.194254 1.554832 1.457441 1.308314 1.663790 1.239943 1.207734 2.264079 1.652744 2.005154 1.527746 1.787969 1.378386 1.589151 1.623203 1.960222 1.305173 1.304707 1.195578 1.371732 1.635789 1.686302 1.191595 1.282503 1.220762 1.026066 1.400631 1.291467 1.383612 1.447257 1.736525 1.145402 1.489832 1.332268 1.240166 1.490950 1.116303 1.581809 1.216352 1.496583 1.599018 1.599078 1.263757 1.426076 1.268759 1.426481 1.211500 1.399164 1.553765 1.655551 1.398597 1.560605 1.378525 1.513067 1.409647 1.487982 2.166895 1.868691 1.849226 1.775317 1.952518 1.599678 1.470334 1.650371 1.871887 1.856002 1.677107 1.914682 1.642442 1.529938 2.310257 2.182460 2.346137 2.449875 2.358118 1.587298 1.648748 2.063867 2.265006 2.520499 1.656769 1.918681 2.403048 2.356884 1.726294 2.499982 2.090711 3.297534 2.373753 3.089484 3.297756 2.557969 2.015044 2.386330 2.113504 2.277973 2.261827 2.293238 2.326266 2.237549 2.439558 2.693088 2.544397 2.737581 2.590820 3.083656 3.101137 2.949178 2.910995 2.960270 2.807779 2.762232 2.920416 2.729493 2.842240 2.906185 2.996259 2.836495 2.782232 2.624544 2.631238 2.742815 2.660031 2.613205 2.959124 2.727508 2.712188 2.758748 2.649984 2.636268 2.771308 2.760210 2.823326 3.100941 3.489335 3.745189 3.822555 3.203171 5.081979 57.410739 57.410645 57.409941 57.415858 57.406849 57.400231 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S 1.13250 0.85921 0.97004 0.86646 1.31125 1.03758 1.03215 0.44371 0.23253 0.39275 1.15912 0.83111 0.81938 0.76612 0.96775 0.99729 1.15997 0.13924 0.16628 0.48146 1.15976 0.83030 0.88836 0.74533 0.98964 1.09872 0.83770 0.01588 0.19888 0.29085 1.15903 0.83141 0.81177 0.75612 0.95505 0.99732 1.20295 0.19425 0.24103 0.53784 1.17435 0.81405 0.75932 0.33992 0.81139 0.95288 0.82013 -0.11244 -0.10428 0.20381 1.17437 0.81397 0.75838 0.38078 0.87102 0.90475 0.78810 0.09811 0.01810 0.22794 1.17429 0.81394 0.74536 0.48099 0.89258 0.90256 0.82965 -0.06108 -0.23311 0.19985 1.17437 0.81405 0.75661 0.53060 0.93641 0.93973 0.74210 -0.00095 0.14063 0.22732 1.17443 0.81410 0.76712 0.36458 0.91306 0.87319 0.76272 -0.07507 0.05211 0.21565 1.17452 0.81398 0.78815 0.24608 0.90000 0.84576 0.74514 0.09695 0.07576 0.17834 1.17437 0.81405 0.75078 0.54326 0.92192 0.93111 0.76887 0.01930 0.12709 0.24992 1.17419 0.81427 0.72332 0.72793 0.93650 0.88451 0.91278 0.27089 0.18109 0.18938 1.17441 0.81400 0.75567 0.55927 0.91625 0.94367 0.74269 0.03317 0.17922 0.21593 1.17439 0.81401 0.75066 0.55939 0.92613 0.90817 0.77419 0.10954 0.07736 0.23160 1.17446 0.81410 0.77191 0.30900 0.83733 0.93241 0.77936 -0.07115 -0.20286 0.14997 1.17431 0.81413 0.74343 0.55174 0.93054 0.89015 0.81521 0.16826 0.07183 0.25794 1.17431 0.81414 0.74335 0.53758 0.90580 0.90854 0.82096 0.11972 0.15338 0.25731 1.17420 0.81431 0.72516 0.71937 0.86740 0.94567 0.91968 0.15107 0.25899 0.21119 0.49849 0.16670 0.50420 0.17998 0.51461 0.25232 0.50705 0.27162 0.50725 0.26839 0.50555 0.21847 0.50986 0.21844 0.51838 0.28023 0.51460 0.26284 0.51490 0.26450 0.50752 0.24349 0.50763 0.26675 0.50770 0.26707 0.49468 0.19453 0.49435 0.19329 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 32 33 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278164 -0.487719 -0.055421 -0.686751 0.340864 -0.035523 0.254970 -0.260875 0.138120 0.135334 -0.300661 -0.814861 -0.334282 -0.325441 0.505467 -0.417539 -0.435105 -0.787022 0.334812 0.315820 0.233068 0.221324 0.224364 0.275984 0.271694 0.201393 0.222562 0.220597 0.248997 0.225616 0.225233 0.310787 0.312359 0.00000 2.18510734e+00 -1.13475686e+00 1.32590712e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5540 -2.8843 0.0337 6.2583 -67.9292 -102.7214 -111.1063 -13.3431 1.4905 2.4176 25.9898 -8.8024 -17.1873 -13.3431 1.4905 2.4176 287.5149 -11.4436 -5.9098 28.4465 17.2203 1.5759 -6.7893 3.0973 -3.8878 14.2916 -5974.7113 -1071.6297 -157.5009 -343.4757 49.4150 -24.3095 -1.1037 -24.8369 -16.7076 -1397.1745 -1501.7846 -213.1314 56.3112 -15.1793 19.5826 0 -780.9818325 5.787E-9 2.107E-5 19.3227523,-6.5443918,-12.7783604,-9.9202978,1.1081572,1.7974584 C01 [X(C14H15N3O1)] 2.1851073 -1.1347569 0.0132591 @ 0.000024272 -0.000052084 0.000015640 -0.000048169 0.000028648 -0.000003849 0.000033504 -0.000006278 0.000010812 0.000005688 0.000003781 0.000002816 0.000027710 -0.000020202 0.000009476 -0.000042585 0.000021758 0.000016836 0.000054979 -0.000037666 0.000006060 0.000016154 -0.000006941 -0.000025155 0.000014685 0.000037916 -0.000003491 -0.000069572 0.000029262 -0.000007137 -0.000015618 -0.000017306 0.000000634 0.000009052 -0.000024843 0.000011681 -0.000024217 0.000001046 -0.000009815 -0.000035359 0.000060464 0.000005345 0.000053065 -0.000039176 0.000024715 -0.000001247 0.000011477 -0.000015093 0.000027675 -0.000002454 -0.000007848 -0.000026014 -0.000011199 -0.000006940 0.000011424 0.000009828 -0.000010410 -0.000002911 0.000005709 0.000003713 0.000002776 0.000000198 -0.000007119 0.000006415 -0.000001235 0.000004307 -0.000000010 0.000016039 -0.000010247 -0.000004224 0.000009292 -0.000009198 0.000004194 -0.000009758 -0.000003008 0.000025458 -0.000023250 -0.000000940 -0.000003457 -0.000002555 0.000006133 -0.000010161 -0.000001545 0.000004002 0.000007024 0.000001930 -0.000002254 0.000006990 -0.000001663 -0.000001763 0.000004488 0.000008167 0.000006720 -0.000019913 0.000027948 -0.000000193 -0.000032098 -0.000015309 -0.000004428 226.1692999999999 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000215998 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30745.inp" -scrdir="/scratch/" chk=000215998-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 000215998 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000075 0.000021 0.152570 0.030088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.694024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.8118377845 210 492 210 64 64 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 33 33 33 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 0 0 226.1692999999999 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348683 0.000000 5.360131 3.711380 0.000000 6.469179 6.534126 10.089019 0.000000 2.973969 1.418122 2.446315 7.951283 0.000000 4.387828 2.445811 1.363879 8.730202 1.432362 0.000000 2.423923 2.453076 6.161148 4.258160 3.825903 4.866929 0.000000 2.892492 2.501002 2.830950 8.805297 1.420873 2.449473 4.553078 0.000000 5.312354 4.219810 1.369881 10.749732 2.804426 2.365007 6.617274 2.449855 0.000000 1.272909 1.402888 4.974929 5.753362 2.540750 3.792165 1.497586 3.076925 5.253809 0.000000 4.253970 3.759858 2.424980 10.185541 2.433458 2.775919 5.943779 1.407793 1.417314 4.478633 0.000000 5.195673 2.897852 2.450659 8.297439 2.575856 1.518338 4.953936 3.858875 3.727108 4.282838 4.293129 0.000000 2.846724 3.721777 7.413429 3.727706 5.009987 6.162325 1.421600 5.498865 7.737944 2.494296 6.905197 6.330980 0.000000 3.719002 2.937856 6.385825 3.730449 4.327350 5.032257 1.422605 5.347219 7.088171 2.587344 6.659391 4.701748 2.436343 0.000000 5.109763 5.169961 8.772443 1.390900 6.585354 7.421221 2.867269 7.415579 9.387676 4.362737 8.798257 7.098889 2.455554 2.458173 0.000000 4.242698 4.900632 8.607463 2.451065 6.259971 7.306175 2.462880 6.856637 9.033451 3.801624 8.263499 7.266261 1.401216 2.819601 1.428110 0.000000 4.876958 4.334279 7.737354 2.449952 5.727688 6.378715 2.464639 6.737743 8.483040 3.865913 8.060945 5.894336 2.817812 1.404927 1.427149 2.453069 0.000000 6.743932 5.732814 2.461605 12.259429 4.319012 3.728922 8.131841 3.852550 1.515340 6.758125 2.566059 4.903722 9.239176 8.585259 10.900265 10.544038 9.975532 0.000000 3.223637 1.020547 3.914953 6.181219 2.070539 2.553087 2.538285 3.376344 4.703645 2.067652 4.503873 2.418270 3.914465 2.515788 4.883429 4.887032 3.853987 6.178325 0.000000 2.175131 2.747789 3.921975 8.496016 2.174273 3.440021 4.269045 1.091137 3.451301 2.785830 2.190909 4.744465 4.982633 5.291625 7.111077 6.375758 6.624224 4.752947 3.748524 0.000000 4.706837 4.664380 3.409523 10.926049 3.430980 3.870900 6.669593 2.172504 2.180055 5.175983 1.095353 5.387489 7.494224 7.509861 9.535449 8.881851 8.898114 2.786329 5.487164 2.532265 0.000000 5.215607 2.918340 3.195374 7.758944 2.926083 2.192093 4.660207 4.252373 4.394778 4.195673 4.834236 1.109106 6.078466 4.188700 6.606284 6.910892 5.315359 5.598231 2.294563 5.030108 5.912562 0.000000 5.177782 2.909865 3.203533 7.806631 2.922239 2.193764 4.680590 4.251249 4.403067 4.185365 4.839045 1.108875 5.986232 4.394572 6.649732 6.841505 5.497123 5.608898 2.256458 5.024387 5.917749 1.794581 0.000000 6.233701 3.973901 2.476570 9.267042 3.458838 2.136847 6.048864 4.585892 3.846385 5.368412 4.725683 1.100239 7.426476 5.732045 8.111637 8.338103 6.864788 4.740207 3.514934 5.565614 5.788064 1.786855 1.786490 0.000000 2.481899 4.005592 7.549319 4.622784 5.113655 6.397233 2.160309 5.325501 7.687043 2.643799 6.701333 6.796219 1.094985 3.419996 3.453624 2.175764 3.912490 9.148986 4.430851 4.633176 7.151528 6.659848 6.489596 7.890881 0.000000 4.092182 2.679044 5.704815 4.593988 3.922085 4.364982 2.200417 5.109063 6.543950 2.857800 6.308181 3.840733 3.444626 1.097852 3.435458 3.916159 2.146251 7.999962 1.999968 5.266633 7.242494 3.199562 3.641342 4.817929 4.342572 0.000000 4.886956 5.854502 9.555451 2.692325 7.170147 8.280321 3.452821 7.643871 9.901984 4.662816 9.046440 8.307998 2.168538 3.916305 2.188297 1.096716 3.449100 11.401320 5.915753 7.058067 9.584625 7.987446 7.861100 9.384783 2.510264 5.012746 0.000000 5.843048 4.998045 8.126389 2.691964 6.329923 6.783519 3.454372 7.452403 8.994824 4.754846 8.714427 6.079481 3.914293 2.170950 2.187996 3.449463 1.096654 10.452191 4.354406 7.451822 9.609738 5.397321 5.689686 6.949814 5.008830 2.460011 4.359805 0.000000 7.449871 6.141401 2.511730 12.589871 4.775948 3.875343 8.588236 4.599606 2.149834 7.301361 3.457842 4.766377 9.779444 8.882848 11.262304 11.029944 10.241437 1.101157 6.423162 5.588677 3.842136 5.483540 5.497856 4.360478 9.791058 8.194191 11.938818 10.617348 0.000000 7.053742 6.244629 3.202586 12.761369 4.844760 4.389483 8.593745 4.223971 2.178038 7.182547 2.899958 5.597151 9.610893 9.157119 11.393069 10.943361 10.548210 1.106390 6.745126 5.013813 2.860704 6.397152 6.151896 5.461619 9.427730 8.653623 11.745628 11.085054 1.792940 0.000000 7.072236 6.244792 3.208039 12.723650 4.846147 4.394053 8.575016 4.222314 2.178128 7.181304 2.895062 5.603127 9.658426 9.054861 11.359394 10.976574 10.448708 1.106331 6.755585 5.012907 2.851344 6.146598 6.410440 5.471878 9.533985 8.474643 11.818844 10.933526 1.793351 1.780700 0.000000 7.182384 6.971828 10.384773 1.016022 8.377904 9.023649 4.860570 9.338170 11.145146 6.350594 10.688332 8.434584 4.553926 4.064327 2.103179 3.376155 2.668333 12.639460 6.493529 9.122598 11.486807 7.827368 7.944104 9.340385 5.517007 4.749459 3.705632 2.477322 12.892824 13.192149 13.114808 0.000000 6.887449 7.231687 10.859074 1.016089 8.642448 9.508963 4.857550 9.397137 11.446552 6.320564 10.795426 9.162993 4.058419 4.554762 2.101223 2.666150 3.373835 12.961427 6.968947 8.993201 11.475321 8.666301 8.654713 10.156311 4.785402 5.491749 2.474071 3.704973 13.345547 13.417585 13.415151 1.743321 0.000000 C14H15N3O 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 0 0 226.1692999999999 AuxInfo=1/0/N:18,12,11,13,14,16,17,8,9,6,7,15,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:33O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s3;s1s2s7;s8s9;s6;s7;s7;s4;s13s15;s14s15;s9;s2;s8;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3421279 0.1635344 0.1467023 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= 49251 LenC2= 8168 LenP2D= 26511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.641082553189 -780.582997148408 0.058085404781 -780.828091396231 -0.245094247823 -780.911160580872 -0.083069184641 -780.978146004771 -0.066985423899 -780.981121632432 -0.002975627661 -780.981666637754 -0.000545005322 -780.981800257609 -0.000133619855 -780.981813584042 -0.000013326433 -780.981830839433 -0.000017255391 -780.981830880955 -0.000000041521 -780.981831130383 -0.000000249428 -780.981831231066 -0.000000100683 -780.981831248497 -0.000000017431 -780.981831250471 -0.000000001974 -780.981831250568 -0.000000000098 -780.981831250569 0.000000000000 -780.981831250556 0.000000000013 -780.981831251 18 7.770959406959e+02 -4.183952722861e+03 1.443063113130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 8.44D+02 2.31D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.70D+02 3.02D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 5.32D-01 9.95D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.14D-04 2.04D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.85D-08 1.52D-05. 11 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 3.19D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.29D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.706 -13.331 176.149 -3.936 -4.094 82.244 575.880 -31.551 394.922 -9.234 -11.032 129.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.900S 2017-11-23T03:47:12.000+01:00 -18.73104 -14.03934 -14.02563 -13.98426 -10.00277 -9.96769 -9.95086 -9.93969 -9.93129 -9.92300 -9.91510 -9.91448 -9.91090 -9.91056 -9.90319 -9.90057 -9.89632 -9.88002 -0.94465 -0.86840 -0.85777 -0.84527 -0.77532 -0.71843 -0.71686 -0.68662 -0.68051 -0.65184 -0.62571 -0.58285 -0.56997 -0.55914 -0.53974 -0.51373 -0.50161 -0.48828 -0.48451 -0.45344 -0.42795 -0.41117 -0.40508 -0.39879 -0.39219 -0.38393 -0.37582 -0.37117 -0.36529 -0.36239 -0.35970 -0.35060 -0.33920 -0.33221 -0.31941 -0.31844 -0.31519 -0.30828 -0.28492 -0.26612 -0.23715 -0.23549 -0.20682 -0.19440 -0.18996 -0.18412 -0.06934 -0.04629 -0.04362 -0.02476 0.02257 0.04063 0.04729 0.09170 0.09425 0.09466 0.10757 0.11240 0.11297 0.11612 0.13954 0.14188 0.14820 0.15256 0.15690 0.16087 0.16431 0.16927 0.18367 0.19120 0.19957 0.20217 0.20615 0.21027 0.22327 0.23785 0.24501 0.25080 0.26419 0.26495 0.26610 0.26895 0.27635 0.28289 0.28876 0.29838 0.30441 0.30979 0.32067 0.32766 0.33064 0.34269 0.34820 0.35235 0.35718 0.36081 0.36257 0.36695 0.37339 0.37987 0.38328 0.39515 0.39977 0.40441 0.40957 0.41394 0.41589 0.41992 0.42750 0.42955 0.44290 0.44992 0.45116 0.46082 0.47448 0.49068 0.49485 0.50921 0.53365 0.53783 0.55890 0.58853 0.60219 0.60512 0.61603 0.62103 0.64546 0.64672 0.66235 0.67194 0.67723 0.71417 0.74207 0.74983 0.76657 0.78157 0.79019 0.81650 0.83884 0.86598 0.88698 0.89377 0.91227 0.92390 0.93695 0.95269 0.95710 0.96374 0.97249 0.99926 1.01142 1.03445 1.04406 1.05497 1.06758 1.08265 1.08589 1.11385 1.13532 1.14378 1.16889 1.18702 1.19476 1.22825 1.28372 1.29566 1.34069 1.36530 1.39433 1.41155 1.44111 1.44923 1.47057 1.73033 22.28487 22.35402 22.49469 22.52948 22.56631 22.58098 22.58282 22.62760 22.65105 22.66812 22.68620 22.70562 22.75414 22.77544 31.47556 31.51779 31.55304 41.57174 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 32 33 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.278137 -0.487656 -0.055430 -0.686754 0.340820 -0.035535 0.255041 -0.260838 0.138098 0.135266 -0.300660 -0.814871 -0.334266 -0.325503 0.505471 -0.417542 -0.435097 -0.787013 0.334806 0.315817 0.233076 0.221329 0.224370 0.275989 0.271684 0.201390 0.222565 0.220584 0.248997 0.225618 0.225234 0.310786 0.312359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.278137 -0.152850 -0.055430 -0.063609 0.340820 -0.035535 0.255041 0.054979 0.138098 0.135266 -0.067584 -0.093183 -0.062582 -0.124113 0.505471 -0.194978 -0.214513 -0.087163 0.00000 -2.20064298e+00 1.10394322e+00 3.53768963e-02 3.41706203e+02 -1.33313907e+01 1.76148890e+02 -3.93564401e+00 -4.09376193e+00 8.22437394e+01 -25.7186 -8.9520 -2.9185 -0.0006 -0.0004 0.0006 2.5511 24.2427 32.0240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.6453 24.1690 32.0137 57.6308 79.7670 100.5378 141.4383 178.0124 186.1979 215.3979 220.8410 280.0716 289.6716 306.9634 360.7968 371.9738 401.2490 406.9155 408.7957 428.8009 459.2283 460.2684 505.3386 534.8528 555.5414 573.1884 616.4267 623.5980 636.1421 684.0620 699.3113 755.0353 759.3408 781.3652 810.4153 820.9461 842.9682 858.2662 866.9022 922.8427 935.7052 954.3228 984.1463 996.6329 997.1883 1018.9441 1020.4968 1038.3147 1049.2956 1069.1841 1121.6159 1135.4549 1187.7512 1193.5754 1254.0874 1257.4840 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