Gaussian 09 GINC-KIMIK2065 CBGUSER 000205689 EM64L-G09RevD.01 15-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 230.1579999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32012.inp" -scrdir="/scratch/" chk=000205689.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205689 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 11 11 12 12 13 13 14 15 16 16 17 17 18 7 27 10 7 9 11 9 10 14 15 7 8 10 12 13 14 15 19 16 20 17 21 22 23 18 24 18 25 26 1.3641 1.0103 1.2041 1.4183 1.4523 1.4176 1.2965 1.4467 1.302 1.4078 1.3661 1.4709 1.4868 1.4061 1.4047 1.4855 1.3632 1.0971 1.397 1.0884 1.3966 1.0914 1.1047 1.0959 1.3984 1.0893 1.399 1.09 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 14 7 7 8 1 1 3 6 6 12 3 3 4 2 2 4 3 3 15 8 8 16 8 8 17 5 5 9 5 5 11 12 12 18 13 13 18 16 16 17 1 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 9 11 11 10 15 8 10 10 3 6 6 12 13 13 4 14 14 4 6 6 15 19 19 16 20 20 17 21 21 9 22 22 11 23 23 18 24 24 18 25 25 17 26 26 111.5022 116.6812 122.6582 120.6571 123.546 118.848 121.7599 120.1603 118.0797 110.8757 126.8621 122.2618 120.1588 120.0441 119.7971 122.2936 113.9525 123.7525 119.1425 125.9258 114.9282 119.0101 116.8417 124.1482 119.8823 120.2512 119.8181 119.875 119.7639 120.3409 124.3653 120.0906 115.544 123.1611 114.3839 122.4549 120.2554 119.8014 119.9402 120.3001 119.721 119.9775 119.8762 120.0825 120.0369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 9 9 11 11 7 7 11 11 7 7 9 9 10 10 9 9 15 15 14 14 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 12 12 3 3 4 4 3 3 19 19 8 8 20 20 8 8 21 21 12 12 24 24 13 13 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 10 10 14 14 15 15 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 6 1 6 1 6 4 14 4 14 15 19 15 19 3 14 2 6 9 22 11 23 1 3 1 3 12 13 12 13 2 4 2 4 16 20 16 20 17 21 17 21 5 22 5 22 5 23 5 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 -174.9318 4.8296 -179.6859 0.5399 -0.3589 179.8669 -1.9259 178.4879 178.7328 -0.8534 -178.8716 1.0929 0.4293 -179.6062 0.0745 179.6197 -176.4742 2.8834 -0.1367 179.9351 -0.3841 179.7039 2.8234 -177.4403 -177.2249 2.5115 52.3557 -127.6198 -127.597 52.4275 175.1897 -4.1173 -4.8568 175.8362 -178.8406 3.6928 1.1349 -176.3316 178.8617 -2.7649 -1.1139 177.2596 0.7298 -179.339 -178.8495 1.0817 0.2321 -179.8629 -179.7297 0.1753 -0.2067 -179.5766 177.2709 -2.099 0.1652 179.7284 -178.1988 1.3644 -0.7438 -179.9755 178.6252 -0.6064 0.7652 179.9973 -178.7968 0.4352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7175 LenP2D= 24193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.01193 0.01268 0.01449 0.01554 0.01610 0.01667 0.01847 0.01953 0.02007 0.02023 0.02078 0.02096 0.02104 0.02109 0.02121 0.02121 0.02129 0.02140 0.02251 0.02269 0.02369 0.03591 0.05826 0.15117 0.15855 0.15992 0.15996 0.15998 0.16002 0.16030 0.16070 0.16178 0.20555 0.22015 0.22051 0.22573 0.23260 0.23610 0.24365 0.24705 0.24970 0.25157 0.25240 0.26683 0.31130 0.31737 0.33253 0.33957 0.34144 0.34495 0.34826 0.34889 0.34940 0.34997 0.35062 0.35471 0.36334 0.37295 0.41295 0.41715 0.41838 0.42282 0.43268 0.45126 0.45572 0.45951 0.46089 0.48832 0.50701 0.52424 0.54488 0.60650 0.65203 0.91200 RFO step: Lambda=-7.16018326D-07. 1 2 3 0.00158899 0.00000113 0.00000000 0.00000097 0.00000077 0.00000077 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 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 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 2.62024 1.88368 2.39214 2.65381 2.72055 2.64947 2.50440 2.68573 2.51862 2.64430 2.62108 2.80909 2.83196 2.69911 2.68802 2.75385 2.60784 2.05883 2.66937 2.07501 2.66621 2.06396 2.06752 2.06315 2.67118 2.07034 2.67344 2.06993 2.06990 1.91089 2.04186 2.13609 2.10521 2.11088 2.04522 2.08890 2.08049 2.11264 1.95867 2.20037 2.12363 2.10384 2.10935 2.06999 2.16298 1.99855 2.12164 2.11111 2.13440 2.03766 2.08356 2.02966 2.16996 2.10755 2.09370 2.07788 2.10001 2.07982 2.10322 2.18525 2.07475 2.02317 2.14790 2.03221 2.10307 2.09551 2.08936 2.09814 2.10639 2.08407 2.09269 2.08649 2.09792 2.09863 -3.07678 0.03060 3.12254 0.01344 -0.02744 -3.13654 -0.05258 3.09403 3.09724 -0.03934 -3.11016 0.02842 0.02275 -3.12185 -0.01524 3.12099 -3.03250 0.11234 -0.00386 -3.13763 -0.01651 3.12917 0.07074 -3.10807 -3.01976 0.08462 0.79295 -2.34789 -2.40070 0.74165 2.99844 -0.14644 -0.09134 3.04696 -3.11585 0.12332 0.02500 -3.01901 3.11269 -0.04702 -0.02817 3.09532 0.03088 -3.11833 -3.10582 0.02815 0.00701 -3.13883 -3.13132 0.00603 -0.00186 -3.12333 3.04303 -0.07844 0.00840 3.14156 -3.11484 0.01832 -0.01836 -3.14113 3.10301 -0.01976 0.01518 3.13794 -3.11793 0.00483 0.00013 0.00002 0.00011 -0.00016 0.00009 -0.00003 -0.00004 0.00018 0.00006 0.00002 0.00028 0.00014 -0.00015 0.00006 -0.00004 0.00004 0.00006 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00021 0.00003 -0.00024 -0.00006 0.00007 -0.00001 0.00015 -0.00014 -0.00001 0.00006 -0.00006 0.00000 0.00009 -0.00006 -0.00004 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00015 0.00004 -0.00026 0.00015 -0.00016 -0.00011 0.00025 0.00001 0.00006 0.00007 0.00022 -0.00013 0.00007 0.00003 -0.00004 0.00002 -0.00003 0.00014 0.00004 0.00008 0.00007 -0.00007 -0.00005 0.00008 0.00005 0.00012 0.00004 0.00005 -0.00027 -0.00004 -0.00011 0.00015 -0.00013 0.00002 0.00013 0.00021 -0.00038 -0.00004 0.00008 -0.00006 0.00027 -0.00028 0.00001 0.00018 -0.00016 -0.00002 0.00012 -0.00007 -0.00005 -0.00003 -0.00005 0.00008 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00007 0.00004 -0.00011 -0.00004 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00039 -0.00037 -0.00070 0.00002 -0.00050 0.00022 0.00010 0.00044 -0.00009 0.00025 -0.00027 -0.00034 -0.00007 -0.00014 0.00032 -0.00004 -0.00084 -0.00080 -0.00001 0.00017 0.00022 0.00022 -0.00040 -0.00122 0.00031 -0.00052 0.00191 0.00084 0.00120 0.00014 0.00092 0.00089 0.00163 0.00159 -0.00077 -0.00042 0.00027 0.00063 0.00061 0.00069 -0.00044 -0.00036 -0.00022 -0.00039 0.00011 -0.00006 -0.00018 -0.00018 -0.00010 -0.00011 0.00008 0.00016 -0.00027 -0.00019 0.00026 0.00013 0.00018 0.00004 -0.00026 0.00005 -0.00035 -0.00003 0.00009 -0.00022 0.00023 -0.00009 0.00019 0.00010 -0.00005 -0.00001 0.00006 0.00011 -0.00003 0.00025 0.00000 0.00003 0.00030 0.00015 -0.00008 0.00005 -0.00006 0.00022 0.00009 0.00007 -0.00013 0.00001 -0.00004 -0.00001 0.00013 0.00001 -0.00002 -0.00005 -0.00010 -0.00003 -0.00001 0.00022 -0.00015 0.00022 -0.00007 0.00005 -0.00003 0.00024 -0.00002 -0.00022 0.00014 -0.00015 0.00003 0.00003 0.00001 -0.00004 0.00006 -0.00014 0.00008 0.00024 0.00001 -0.00026 0.00019 -0.00022 0.00003 0.00001 -0.00002 0.00007 0.00002 -0.00002 0.00000 0.00016 -0.00005 -0.00011 -0.00014 -0.00001 0.00014 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00025 0.00036 0.00104 0.00046 0.00091 0.00033 -0.00115 -0.00057 -0.00102 -0.00044 0.00030 0.00010 0.00017 -0.00003 -0.00007 -0.00069 0.00165 0.00182 -0.00005 0.00023 -0.00028 -0.00037 0.00062 0.00128 0.00062 0.00129 0.00032 -0.00004 0.00031 -0.00004 -0.00224 -0.00241 -0.00224 -0.00241 -0.00018 -0.00081 0.00017 -0.00047 0.00045 0.00049 0.00010 0.00014 0.00040 0.00013 0.00097 0.00069 0.00023 0.00032 0.00045 0.00054 -0.00032 -0.00033 0.00031 0.00030 -0.00023 -0.00002 -0.00027 -0.00006 0.00019 0.00021 0.00020 0.00022 0.00008 0.00006 -0.00013 -0.00015 0.00022 -0.00004 -0.00001 -0.00027 0.00021 -0.00005 -0.00013 0.00050 0.00001 0.00008 0.00038 0.00037 -0.00021 0.00012 -0.00003 0.00018 0.00010 0.00004 0.00002 0.00005 0.00004 0.00006 0.00006 -0.00003 0.00006 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00019 0.00011 0.00008 -0.00009 -0.00001 0.00037 0.00019 -0.00060 0.00010 -0.00006 -0.00004 0.00030 -0.00027 -0.00003 0.00023 -0.00029 0.00005 0.00037 -0.00005 -0.00031 0.00016 -0.00028 0.00012 -0.00001 -0.00004 0.00007 0.00006 -0.00001 -0.00005 0.00023 -0.00001 -0.00022 -0.00017 0.00005 0.00012 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00014 -0.00001 0.00035 0.00049 0.00041 0.00055 -0.00105 -0.00013 -0.00111 -0.00020 0.00003 -0.00024 0.00010 -0.00017 0.00024 -0.00073 0.00081 0.00101 -0.00006 0.00040 -0.00007 -0.00015 0.00022 0.00006 0.00093 0.00078 0.00222 0.00080 0.00152 0.00009 -0.00131 -0.00152 -0.00062 -0.00082 -0.00095 -0.00123 0.00044 0.00016 0.00106 0.00118 -0.00034 -0.00021 0.00019 -0.00026 0.00107 0.00063 0.00005 0.00013 0.00034 0.00043 -0.00024 -0.00016 0.00003 0.00011 0.00004 0.00011 -0.00009 -0.00002 -0.00007 0.00026 -0.00015 0.00018 0.00017 -0.00016 0.00010 -0.00023 2.62047 1.88364 2.39213 2.65354 2.72076 2.64942 2.50427 2.68623 2.51863 2.64438 2.62145 2.80946 2.83174 2.69923 2.68799 2.75402 2.60794 2.05886 2.66938 2.07506 2.66625 2.06402 2.06758 2.06311 2.67124 2.07034 2.67346 2.06993 2.06994 1.91084 2.04167 2.13620 2.10529 2.11079 2.04522 2.08927 2.08068 2.11204 1.95877 2.20031 2.12359 2.10415 2.10908 2.06996 2.16321 1.99826 2.12169 2.11148 2.13435 2.03735 2.08372 2.02938 2.17008 2.10754 2.09366 2.07795 2.10007 2.07981 2.10317 2.18547 2.07474 2.02295 2.14772 2.03227 2.10319 2.09550 2.08937 2.09814 2.10634 2.08411 2.09271 2.08652 2.09789 2.09861 -3.07664 0.03060 3.12289 0.01392 -0.02702 -3.13598 -0.05363 3.09390 3.09613 -0.03954 -3.11013 0.02818 0.02286 -3.12202 -0.01500 3.12026 -3.03168 0.11335 -0.00392 -3.13723 -0.01657 3.12902 0.07095 -3.10801 -3.01883 0.08539 0.79517 -2.34709 -2.39918 0.74174 2.99713 -0.14796 -0.09196 3.04614 -3.11680 0.12209 0.02545 -3.01885 3.11374 -0.04583 -0.02850 3.09510 0.03107 -3.11859 -3.10475 0.02878 0.00705 -3.13870 -3.13098 0.00646 -0.00210 -3.12349 3.04306 -0.07833 0.00844 -3.14152 -3.11493 0.01830 -0.01843 -3.14086 3.10286 -0.01958 0.01535 3.13778 -3.11783 0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000056 0.005810 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.169628e-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 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 11 11 12 12 13 13 14 15 16 16 17 17 18 7 27 10 7 9 11 9 10 14 15 7 8 10 12 13 14 15 19 16 20 17 21 22 23 18 24 18 25 26 1.3866 0.9968 1.2659 1.4043 1.4397 1.402 1.3253 1.4212 1.3328 1.3993 1.387 1.4865 1.4986 1.4283 1.4224 1.4573 1.38 1.0895 1.4126 1.098 1.4109 1.0922 1.0941 1.0918 1.4135 1.0956 1.4147 1.0954 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 14 7 7 8 1 1 3 6 6 12 3 3 4 2 2 4 3 3 15 8 8 16 8 8 17 5 5 9 5 5 11 12 12 18 13 13 18 16 16 17 1 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 9 11 11 10 15 8 10 10 3 6 6 12 13 13 4 14 14 4 6 6 15 19 19 16 20 20 17 21 21 9 22 22 11 23 23 18 24 24 18 25 25 17 26 26 109.4861 116.9897 122.3892 120.6194 120.9444 117.1827 119.6851 119.2035 121.0452 112.2234 126.072 121.6751 120.5413 120.8571 118.6016 123.9295 114.5087 121.5611 120.958 122.2923 116.7495 119.3793 116.291 124.3295 120.7537 119.9602 119.0537 120.3215 119.1647 120.5056 125.2053 118.8744 115.9188 123.0656 116.4373 120.4968 120.0639 119.7112 120.2148 120.6871 119.4086 119.9025 119.547 120.2018 120.2424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 27 27 9 9 11 11 7 7 11 11 7 7 9 9 10 10 9 9 15 15 14 14 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 12 12 3 3 4 4 3 3 19 19 8 8 20 20 8 8 21 21 12 12 24 24 13 13 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 10 10 14 14 15 15 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 6 1 6 1 6 4 14 4 14 15 19 15 19 3 14 2 6 9 22 11 23 1 3 1 3 12 13 12 13 2 4 2 4 16 20 16 20 17 21 17 21 5 22 5 22 5 23 5 23 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 -176.2864 1.7535 178.9082 0.7698 -1.5719 -179.7103 -3.0126 177.275 177.4585 -2.2539 -178.1991 1.6285 1.3038 -178.8686 -0.8733 178.8196 -173.7493 6.4367 -0.2213 -179.7729 -0.9458 179.2883 4.0529 -178.0793 -173.0195 4.8483 45.4327 -134.524 -137.55 42.4933 171.7982 -8.3905 -5.2332 174.5781 -178.5251 7.0657 1.4326 -172.9766 178.3438 -2.6939 -1.6137 177.3486 1.7694 -178.6671 -177.9505 1.6129 0.4014 -179.8418 -179.4114 0.3454 -0.1066 -178.9536 174.3526 -4.4944 0.4814 -180.0021 -178.4669 1.0496 -1.052 -179.9733 177.7892 -1.1321 0.8698 179.7907 -178.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823851 0.000000 2.291545 4.072814 0.000000 4.139277 2.288937 2.408759 0.000000 4.924203 5.914724 2.821358 3.644454 0.000000 2.441859 2.400232 2.438496 2.473152 5.073286 0.000000 1.364089 3.596278 1.418312 2.787380 4.238677 1.366085 0.000000 2.963432 2.905145 3.793945 3.818223 6.516719 1.470853 2.478879 0.000000 3.626540 3.478805 1.452279 1.296550 2.466834 2.803269 2.443465 4.272386 0.000000 3.773500 1.204086 2.871962 1.446668 4.884733 1.486782 2.473381 2.536261 2.418038 0.000000 2.670588 5.488081 1.417557 3.685749 2.437121 3.741460 2.488164 4.966425 2.493597 4.288740 0.000000 3.105691 4.055957 4.429453 4.827657 7.176005 2.493722 3.080752 1.406109 5.118701 3.663691 5.400803 0.000000 4.079552 3.003571 4.825719 4.470620 7.449651 2.491053 3.594777 1.404676 5.127587 3.084426 6.033884 2.431719 0.000000 4.751801 4.743308 2.463203 2.455163 1.302002 4.283842 3.759854 5.753340 1.485465 3.806776 2.781653 6.545327 6.597033 0.000000 4.033168 6.219129 2.396238 4.116165 1.407796 4.834555 3.712393 6.167464 2.819753 5.066787 1.363169 6.665030 7.192358 2.333636 0.000000 4.267181 5.002803 5.794084 6.111237 8.562713 3.773096 4.413797 2.426100 6.484131 4.841027 6.722392 1.396968 2.800248 7.925930 8.015376 0.000000 5.017204 4.198147 6.100596 5.833913 8.791877 3.770685 4.784702 2.424464 6.490575 4.420104 7.238280 2.799198 1.396616 7.967991 8.456676 2.421093 0.000000 5.094726 5.066968 6.510136 6.539211 9.286899 4.272872 5.117507 2.802142 7.074060 5.151481 7.536484 2.423977 2.424704 8.554786 8.820184 1.398411 1.398974 0.000000 2.282592 6.099409 2.148834 4.552846 3.451174 4.049626 2.686992 5.040711 3.464893 4.903840 1.097088 5.276021 6.134943 3.878628 2.177339 6.500227 7.211591 7.370004 0.000000 2.840242 4.480394 4.141684 4.828855 6.771581 2.714636 2.939574 2.168818 4.928072 3.900108 4.961636 1.088399 3.419472 6.253723 6.194595 2.155973 3.886723 3.407895 4.794661 0.000000 4.516293 2.624525 4.854078 4.167788 7.266902 2.703124 3.828450 2.164828 4.935528 2.871412 6.109708 3.419549 1.091428 6.340260 7.154143 3.891246 2.163733 3.415118 6.343406 4.320081 0.000000 5.735334 4.851502 3.451085 2.683480 2.087516 4.918591 4.632773 6.364022 2.200470 4.129604 3.886127 7.232018 7.096071 1.104669 3.349318 8.590318 8.476147 9.144556 4.982982 6.994654 6.735056 0.000000 4.730218 7.310542 3.412893 5.209062 2.111125 5.839364 4.638922 7.116135 3.913115 6.151637 2.159321 7.522881 8.158455 3.281145 1.095922 8.841500 9.385578 9.690789 2.567172 6.993565 8.149213 4.193471 0.000000 4.809367 5.952918 6.469449 6.951041 9.194459 4.648140 5.129469 3.412996 7.240123 5.750034 7.274854 2.156560 3.889482 8.636026 8.569258 1.089324 3.408240 2.159340 6.956253 2.479802 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0.24210 0.45486 0.13757 2.4524 -6.6048 -1.2406 7.1538 -97.9576 -111.5553 -99.7111 -0.4787 0.9282 0.2168 5.1171 -8.4806 3.3635 -0.4787 0.9282 0.2168 126.5212 -46.8787 -14.1436 -26.1329 -26.7223 -2.8377 14.5864 1.0478 -21.2152 6.0200 -5126.9238 -1068.8463 -348.1542 11.6919 -10.1128 -0.8807 -173.3994 -42.0265 -134.0205 -950.5776 -876.3468 -236.1011 20.0448 -14.8847 -7.7668 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 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875376 0.000000 2.316827 4.122332 0.000000 4.198588 2.339494 2.441075 0.000000 4.955600 5.979128 2.831727 3.666249 0.000000 2.472074 2.423876 2.437537 2.486560 5.078706 0.000000 1.386572 3.647912 1.404336 2.821472 4.235067 1.387014 0.000000 2.945777 2.950450 3.790024 3.858675 6.528392 1.486505 2.485086 0.000000 3.640511 3.536546 1.439653 1.325270 2.477788 2.787949 2.424836 4.273847 0.000000 3.806523 1.265864 2.859813 1.421229 4.867061 1.498608 2.489573 2.598696 2.390243 0.000000 2.681855 5.520347 1.402038 3.699734 2.443282 3.729026 2.459116 4.943487 2.468691 4.259790 0.000000 2.987926 4.212872 4.400042 4.919668 7.170897 2.531321 3.047990 1.428306 5.132583 3.795239 5.327858 0.000000 4.139242 2.948872 4.880907 4.510258 7.516587 2.530225 3.665211 1.422439 5.165968 3.124289 6.082251 2.451241 0.000000 4.750953 4.766490 2.436567 2.429339 1.332795 4.241513 3.718804 5.726406 1.457274 3.741653 2.761313 6.526445 6.610841 0.000000 4.061664 6.271546 2.401778 4.136711 1.399303 4.838855 3.703960 6.167858 2.812690 5.047440 1.380008 6.625113 7.259869 2.332026 0.000000 4.170406 5.168383 5.784128 6.220634 8.573647 3.829468 4.407348 2.469571 6.517198 4.990832 6.665048 1.412568 2.831948 7.925624 7.988980 0.000000 5.050832 4.201419 6.151738 5.899105 8.859935 3.822590 4.847597 2.457714 6.539118 4.498549 7.275530 2.818932 1.410898 7.991182 8.516755 2.443730 0.000000 5.068897 5.171259 6.538198 6.639341 9.334278 4.337333 5.154078 2.851063 7.124519 5.281628 7.532378 2.448259 2.455489 8.575538 8.843179 1.413529 1.414724 0.000000 2.271411 6.114707 2.122695 4.558549 3.449722 4.028399 2.645312 4.998690 3.429591 4.869651 1.089484 5.158765 6.173838 3.850382 2.187966 6.396482 7.232494 7.333674 0.000000 2.686460 4.675431 4.096619 4.934337 6.750154 2.755142 2.886187 2.193680 4.940037 4.044998 4.862468 1.098050 3.447589 6.230214 6.130619 2.169689 3.913417 3.434901 4.641488 0.000000 4.627993 2.434519 4.942466 4.180472 7.364919 2.736666 3.930326 2.174957 4.985852 2.852758 6.204756 3.439909 1.092202 6.370827 7.264907 3.923801 2.178995 3.446202 6.438321 4.349482 0.000000 5.725940 4.865120 3.417051 2.633327 2.093242 4.865530 4.585586 6.333448 2.171284 4.052524 3.855253 7.226486 7.094596 1.094085 3.332300 8.605278 8.491740 9.170999 4.944123 6.989431 6.737600 0.000000 4.718912 7.353147 3.398609 5.227347 2.123757 5.823783 4.603722 7.088149 3.903989 6.122229 2.150723 7.437949 8.205025 3.301580 1.091771 8.764625 9.417996 9.672413 2.548823 6.879320 8.249849 4.206248 0.000000 4.675567 6.153816 6.440457 7.070942 9.184124 4.704560 5.104230 3.458589 7.267737 5.914893 7.185618 2.174782 3.927224 8.627481 8.511339 1.095575 3.439287 2.181059 6.810116 2.489954 5.018828 9.349093 9.210889 0.000000 6.023344 4.672763 7.022278 6.568748 9.658557 4.697981 5.771830 3.445817 7.307039 5.171347 8.171964 3.914223 2.169832 8.738898 9.378958 3.436947 1.095358 2.178603 8.162568 5.008124 2.503278 9.168364 10.294896 4.346091 0.000000 6.046989 6.162798 7.614605 7.720931 10.419172 5.432651 6.223071 3.946403 8.219824 6.350888 8.572119 3.441800 3.446868 9.670543 9.897814 2.180730 2.182242 1.095346 8.317803 4.338627 4.350419 10.263021 10.702203 2.515949 2.512475 0.000000 0.996801 4.908144 3.174077 4.702657 5.906620 2.542433 1.959157 2.467564 4.374458 4.017895 3.675198 2.280504 3.578424 5.599900 5.054461 3.297276 4.288921 4.179489 3.230479 2.185965 4.235477 6.520468 5.710057 3.808319 5.277571 5.116039 0.000000 1.0647830 0.2596336 0.2160796 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7173 LenP2D= 24147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -814.074484881034 -814.017862158783 0.056622722251 -813.932623689342 0.085238469441 -812.169354001469 1.763269687873 -812.169433038066 -0.000079036596 -810.563630548576 1.605802489489 -812.751993666650 -2.188363118074 -801.519437513653 11.232556152997 -813.854753664816 -12.335316151162 -814.103956410239 -0.249202745423 -814.338816743501 -0.234860333262 -814.382348722277 -0.043531978776 -814.405767942643 -0.023419220367 -814.409376278246 -0.003608335602 -814.409652494870 -0.000276216625 -814.409675503598 -0.000023008727 -814.409683769165 -0.000008265567 -814.409683953374 -0.000000184209 -814.409684296695 -0.000000343321 -814.409684313682 -0.000000016987 -814.409684320702 -0.000000007020 -814.409684321380 -0.000000000678 -814.409684321508 -0.000000000128 -814.409684321533 -0.000000000026 -814.409684322 24 8.112131471286e+02 -4.321677995327e+03 1.484334517152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64859827e-01 -2.59854278e+00 -4.88103989e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020042002 -0.020545055 -0.001509816 0.054892354 0.061323617 0.019881105 -0.001196885 -0.003357387 -0.001294670 0.007687554 0.019305658 0.003333986 -0.017610956 -0.018354001 -0.004529716 0.003821458 0.015080019 0.001980672 -0.025586664 0.001309677 -0.002218200 -0.009404458 -0.003722219 0.001657857 -0.011729293 -0.019647311 -0.004186365 -0.064079285 -0.055317874 -0.015522496 0.018911882 -0.000756057 0.000713399 -0.001717799 -0.004981636 -0.004418313 -0.001446184 0.006360453 0.008392074 0.026545105 0.020755958 0.005176509 -0.018326860 0.004454847 0.000311728 0.005840865 -0.005121396 -0.009713942 0.005075343 0.003371593 0.008822423 0.010384465 -0.001981543 -0.000855461 -0.000676554 0.005165264 0.001019386 -0.003401934 -0.000499956 -0.004749946 -0.000844511 -0.000051399 0.001051718 0.002170935 -0.005560729 -0.000947248 0.004574628 -0.000371757 0.000097653 0.001835863 -0.001689393 -0.003622594 0.002096849 0.000944688 0.002828843 0.004637509 -0.000732389 -0.000362437 -0.012495429 0.004618328 -0.001336148 0.064079285 0.016046144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.421281829880 -814.421355770211 -0.000073940330 -814.421353717072 0.000002053139 -814.421356762235 -0.000003045163 -814.421362805427 -0.000006043192 -814.421362180934 0.000000624493 -814.421363066464 -0.000000885530 -814.421363073670 -0.000000007205 -814.421363119278 -0.000000045608 -814.421363121983 -0.000000002705 -814.421363122158 -0.000000000175 -814.421363122228 -0.000000000070 -814.421363122234 -0.000000000006 -814.421363122 13 8.106700274262e+02 -4.308683444271e+03 1.478063730312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.844283 -18.733782 -14.121938 -14.037298 -14.010096 -10.049956 -10.017332 -10.006247 -9.987692 -9.970304 -9.965372 -9.952490 -9.946250 -9.932355 -9.928960 -9.926595 -9.924009 -9.921528 -1.039174 -0.969405 -0.940249 -0.887351 -0.855613 -0.803661 -0.762202 -0.730480 -0.706675 -0.695278 -0.653270 -0.635081 -0.617082 -0.570748 -0.565927 -0.541096 -0.525626 -0.516584 -0.491434 -0.480949 -0.461411 -0.449766 -0.446157 -0.431214 -0.418923 -0.399398 -0.392610 -0.387909 -0.383259 -0.376209 -0.368924 -0.351220 -0.345483 -0.333078 -0.327307 -0.321565 -0.303605 -0.267816 -0.248149 -0.246056 -0.235376 -0.226833 -0.211376 -0.200460 -0.125717 -0.083621 -0.071096 -0.061119 -0.042324 0.013471 0.021626 0.057347 0.067453 0.080897 0.085869 0.094960 0.097024 0.117063 0.121505 0.125252 0.130831 0.138956 0.144662 0.153364 0.158598 0.173593 0.186878 0.196780 0.203207 0.208969 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13226 0.85947 0.94476 0.89892 1.10408 1.06993 1.29470 0.31369 0.31148 0.50246 1.13253 0.85915 0.97518 0.86580 1.22324 1.12962 1.01685 0.35672 0.30877 0.35530 1.15919 0.83100 0.83419 0.70829 0.98777 1.01207 1.09528 0.09157 0.10775 0.39023 1.15975 0.83024 0.88753 0.75322 0.95681 1.08539 0.88931 -0.06681 0.21842 0.27678 1.15985 0.83024 0.89915 0.75254 1.16918 0.92322 0.80546 0.26718 -0.09198 0.26021 1.17427 0.81387 0.73909 0.51147 0.90527 0.89046 0.82799 -0.03849 -0.00775 0.27179 1.17436 0.81398 0.76878 0.25815 0.84617 0.82729 0.85962 0.01026 -0.01361 0.17903 1.17435 0.81387 0.74833 0.47734 0.89196 0.81594 0.89161 -0.12336 0.15748 -0.15306 1.17444 0.81416 0.78429 0.26231 0.94330 0.80169 0.80934 -0.04534 0.12024 0.19471 1.17449 0.81396 0.78478 0.30075 0.85843 0.86844 0.77586 0.12578 0.17738 0.17325 1.17438 0.81423 0.77046 0.41886 0.90587 0.89329 0.79562 -0.02376 0.10991 0.21261 1.17437 0.81402 0.74622 0.57516 0.92380 0.80425 0.88962 0.11391 0.25314 0.17095 1.17441 0.81397 0.75764 0.56785 0.91493 0.79341 0.89254 0.04891 0.18961 0.20345 1.17442 0.81409 0.77386 0.52197 0.88230 0.94901 0.75081 0.17745 0.11356 0.19041 1.17435 0.81426 0.75915 0.50995 0.92675 0.88319 0.79832 0.15318 0.07253 0.22251 1.17442 0.81414 0.75559 0.52699 0.91052 0.79630 0.89653 -0.00125 0.21854 0.13130 1.17442 0.81412 0.75670 0.53321 0.92317 0.79083 0.88852 0.05347 0.18654 0.10857 1.17443 0.81415 0.75703 0.53704 0.93843 0.78812 0.87221 0.14428 0.18219 0.02543 0.50505 0.20687 0.51519 0.19637 0.51019 0.20612 0.50842 0.21486 0.51211 0.23871 0.51528 0.25046 0.51484 0.24978 0.51507 0.24821 0.46169 0.13254 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.431748 -0.223142 -0.217337 0.009361 0.024960 -0.087970 0.275966 0.305534 0.140860 -0.053106 -0.071471 -0.465443 -0.356726 -0.347886 -0.314183 -0.223072 -0.229550 -0.233312 0.288080 0.288442 0.283687 0.276723 0.249183 0.234269 0.235383 0.236728 0.405770 0.00000 8.83939111e-01 -2.63246710e+00 -6.89389860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2467 -6.6911 -1.7523 7.2725 -96.5907 -112.7429 -101.2453 0.0536 0.8921 -0.4295 6.9356 -9.2166 2.2810 0.0536 0.8921 -0.4295 134.1767 -46.7743 -19.8670 -25.0987 -28.1362 -3.5385 12.9638 -2.5197 -27.2892 6.9797 -5139.0429 -1100.5136 -369.3297 17.2221 -13.5208 12.8641 -211.3466 -50.1440 -167.2624 -949.2420 -888.2567 -245.6130 21.7574 -17.2709 -4.1756 0 -814.4213631 4.873E-9 8.154E-5 5.156454,-6.8523332,1.6958793,0.0398839,0.6632766,-0.3193429 C01 [X(C13H9N3O2)] 0.8839391 -2.6324671 -0.6893899 @ -0.000049587 -0.000155553 -0.000004523 0.000116867 0.000047007 0.000025619 0.000135060 -0.000211907 -0.000036688 -0.000230565 -0.000027542 -0.000028351 -0.000056699 -0.000000819 -0.000001689 -0.000075741 0.000289387 0.000026256 -0.000327062 0.000004634 -0.000016667 0.000109923 -0.000037364 0.000075449 0.000122806 0.000176842 -0.000016877 0.000199225 -0.000157675 0.000028632 0.000011486 0.000062120 0.000063644 0.000082334 0.000022460 -0.000044845 -0.000048489 0.000010282 -0.000069361 0.000023760 -0.000049899 -0.000015570 -0.000078252 -0.000044014 -0.000017672 -0.000000294 0.000011952 -0.000017791 0.000021194 0.000025548 0.000001935 -0.000016744 -0.000015536 0.000028256 0.000040358 -0.000009552 -0.000019522 0.000000504 0.000008314 -0.000014145 -0.000009848 0.000007169 0.000021491 -0.000006878 0.000021438 0.000017741 0.000009008 -0.000003595 0.000008861 -0.000003423 0.000002046 0.000006064 0.000000757 -0.000000389 -0.000004444 0.000009476 0.000012021 -0.000007608 0.000020823 0.000012624 0.000011806 230.1579999999999 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000205689 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10575.inp" -scrdir="/scratch/" chk=000205689-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205689 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000330 0.000085 0.056746 0.016101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.424976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.5283300867 198 468 198 62 62 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 27 27 27 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 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875376 0.000000 2.316827 4.122332 0.000000 4.198587 2.339495 2.441075 0.000000 4.955599 5.979127 2.831726 3.666248 0.000000 2.472074 2.423875 2.437537 2.486560 5.078706 0.000000 1.386572 3.647911 1.404337 2.821472 4.235067 1.387013 0.000000 2.945776 2.950450 3.790025 3.858676 6.528392 1.486506 2.485085 0.000000 3.640511 3.536546 1.439653 1.325270 2.477787 2.787949 2.424836 4.273848 0.000000 3.806522 1.265864 2.859813 1.421230 4.867062 1.498607 2.489573 2.598697 2.390244 0.000000 2.681855 5.520347 1.402038 3.699734 2.443281 3.729027 2.459118 4.943488 2.468691 4.259791 0.000000 2.987926 4.212872 4.400043 4.919668 7.170897 2.531321 3.047989 1.428305 5.132583 3.795238 5.327859 0.000000 4.139242 2.948872 4.880908 4.510259 7.516587 2.530226 3.665211 1.422439 5.165969 3.124289 6.082252 2.451241 0.000000 4.750952 4.766490 2.436567 2.429339 1.332794 4.241513 3.718804 5.726407 1.457274 3.741654 2.761313 6.526446 6.610842 0.000000 4.061664 6.271545 2.401778 4.136711 1.399302 4.838855 3.703960 6.167858 2.812689 5.047440 1.380008 6.625113 7.259870 2.332026 0.000000 4.170406 5.168383 5.784128 6.220634 8.573646 3.829469 4.407348 2.469570 6.517198 4.990832 6.665048 1.412568 2.831948 7.925625 7.988980 0.000000 5.050831 4.201419 6.151739 5.899106 8.859935 3.822591 4.847597 2.457714 6.539119 4.498549 7.275531 2.818932 1.410898 7.991183 8.516755 2.443730 0.000000 5.068897 5.171258 6.538199 6.639342 9.334278 4.337333 5.154078 2.851063 7.124520 5.281627 7.532379 2.448259 2.455489 8.575538 8.843180 1.413529 1.414724 0.000000 2.271410 6.114707 2.122695 4.558549 3.449722 4.028399 2.645313 4.998690 3.429591 4.869651 1.089484 5.158764 6.173839 3.850382 2.187967 6.396482 7.232494 7.333675 0.000000 2.686460 4.675431 4.096618 4.934337 6.750153 2.755143 2.886187 2.193680 4.940038 4.044998 4.862468 1.098050 3.447589 6.230214 6.130618 2.169690 3.913417 3.434902 4.641487 0.000000 4.627992 2.434519 4.942466 4.180472 7.364918 2.736666 3.930325 2.174957 4.985853 2.852758 6.204756 3.439909 1.092202 6.370828 7.264906 3.923801 2.178995 3.446202 6.438321 4.349482 0.000000 5.725939 4.865120 3.417051 2.633327 2.093241 4.865530 4.585586 6.333449 2.171283 4.052524 3.855253 7.226487 7.094597 1.094085 3.332300 8.605279 8.491740 9.170999 4.944123 6.989431 6.737600 0.000000 4.718911 7.353146 3.398608 5.227346 2.123757 5.823783 4.603722 7.088149 3.903988 6.122229 2.150722 7.437949 8.205025 3.301579 1.091770 8.764625 9.417996 9.672413 2.548823 6.879319 8.249848 4.206247 0.000000 4.675567 6.153816 6.440457 7.070942 9.184123 4.704561 5.104230 3.458588 7.267738 5.914892 7.185618 2.174782 3.927224 8.627481 8.511339 1.095575 3.439287 2.181059 6.810116 2.489955 5.018828 9.349093 9.210888 0.000000 6.023343 4.672762 7.022278 6.568748 9.658556 4.697981 5.771829 3.445817 7.307039 5.171346 8.171964 3.914222 2.169831 8.738898 9.378958 3.436947 1.095357 2.178602 8.162568 5.008124 2.503279 9.168364 10.294895 4.346090 0.000000 6.046989 6.162798 7.614605 7.720931 10.419171 5.432651 6.223070 3.946403 8.219825 6.350888 8.572119 3.441799 3.446868 9.670543 9.897814 2.180730 2.182242 1.095346 8.317803 4.338627 4.350420 10.263022 10.702202 2.515948 2.512475 0.000000 0.996801 4.908144 3.174078 4.702657 5.906620 2.542434 1.959157 2.467564 4.374458 4.017895 3.675199 2.280504 3.578425 5.599900 5.054461 3.297277 4.288921 4.179490 3.230478 2.185965 4.235477 6.520468 5.710057 3.808318 5.277571 5.116039 0.000000 C13H9N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:18,16,17,12,13,15,11,14,8,9,6,10,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:27OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s3s6;s6;s3s4;s2s4s6;s3;s8;s8;s5s9;s5s11;s12;s13;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0647832 0.2596335 0.2160796 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= 8001 NPrTT= 42021 LenC2= 7173 LenP2D= 24147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -814.081971519807 -814.024611661064 0.057359858743 -813.970975162714 0.053636498350 -811.937825635861 2.033149526853 -811.937988733135 -0.000163097274 -810.140614177224 1.797374555911 -812.312240248097 -2.171626070874 -796.339250453969 15.972989794128 -811.491629468820 -15.152379014851 -814.259930032531 -2.768300563712 -814.130379233937 0.129550798595 -814.299948549344 -0.169569315407 -814.412771831493 -0.112823282150 -814.417518817793 -0.004746986300 -814.421004263930 -0.003485446137 -814.421353361632 -0.000349097702 -814.421385359425 -0.000031997793 -814.421391053294 -0.000005693869 -814.421393786110 -0.000002732816 -814.421393936921 -0.000000150812 -814.421393998935 -0.000000062014 -814.421394001799 -0.000000002864 -814.421394002581 -0.000000000781 -814.421394002611 -0.000000000030 -814.421394002626 -0.000000000015 -814.421394003 25 8.106698432815e+02 -4.308682988346e+03 1.478063420975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022964. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 9.52D+02 1.51D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.62D+02 2.74D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.79D+00 1.42D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 1.90D-03 3.56D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 7.17D-07 6.70D-05. 20 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 5.93D-11 6.88D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 6.41D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.077 -13.800 168.796 2.449 -6.127 80.686 596.327 -87.787 454.471 5.554 -11.608 142.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.600S 2017-11-15T17:20:31.000+01:00 -18.84428 -18.73378 -14.12194 -14.03730 -14.01010 -10.04996 -10.01733 -10.00625 -9.98769 -9.97030 -9.96537 -9.95250 -9.94627 -9.93236 -9.92897 -9.92660 -9.92402 -9.92154 -1.03917 -0.96940 -0.94025 -0.88735 -0.85561 -0.80366 -0.76220 -0.73048 -0.70668 -0.69528 -0.65327 -0.63508 -0.61708 -0.57075 -0.56593 -0.54110 -0.52563 -0.51659 -0.49143 -0.48095 -0.46141 -0.44977 -0.44616 -0.43122 -0.41893 -0.39940 -0.39261 -0.38791 -0.38326 -0.37621 -0.36893 -0.35122 -0.34549 -0.33308 -0.32731 -0.32157 -0.30361 -0.26782 -0.24815 -0.24606 -0.23538 -0.22683 -0.21138 -0.20046 -0.12572 -0.08362 -0.07110 -0.06113 -0.04232 0.01347 0.02162 0.05735 0.06745 0.08088 0.08586 0.09496 0.09702 0.11706 0.12151 0.12525 0.13082 0.13895 0.14465 0.15336 0.15858 0.17359 0.18686 0.19676 0.20320 0.20897 0.21111 0.22674 0.23330 0.24475 0.25125 0.26143 0.26824 0.27490 0.28110 0.28609 0.29463 0.30996 0.31128 0.31850 0.32505 0.32817 0.33637 0.33994 0.34888 0.34959 0.35773 0.36289 0.37705 0.37767 0.38312 0.38473 0.38731 0.39545 0.40931 0.41697 0.42608 0.42673 0.43386 0.45274 0.45594 0.46720 0.47868 0.48950 0.51180 0.52780 0.52969 0.53907 0.55525 0.55711 0.58073 0.59191 0.59387 0.60974 0.62787 0.63162 0.63663 0.63921 0.66572 0.68691 0.69088 0.71539 0.72785 0.74996 0.77411 0.79966 0.81900 0.83505 0.83833 0.85411 0.88314 0.89735 0.90291 0.91792 0.92235 0.94695 0.96213 0.96966 0.98427 1.02418 1.02627 1.04051 1.07433 1.09818 1.13315 1.15935 1.16857 1.17968 1.20656 1.25175 1.30066 1.31390 1.34689 1.45351 1.47849 1.52199 1.68207 1.76173 22.25657 22.35687 22.36637 22.43939 22.53222 22.53764 22.56571 22.58383 22.61194 22.63838 22.65801 22.70924 22.75554 31.42005 31.48843 31.54743 41.47661 41.57975 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.431753 -0.223157 -0.217306 0.009417 0.024964 -0.087976 0.275975 0.305227 0.140791 -0.053096 -0.071448 -0.465285 -0.356551 -0.347876 -0.314176 -0.223106 -0.229530 -0.233284 0.288064 0.288399 0.283665 0.276709 0.249181 0.234280 0.235363 0.236727 0.405781 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 O N N N C C C C C C C C C C C C C -0.025972 -0.223157 -0.217306 0.009417 0.024964 -0.087976 0.275975 0.305227 0.140791 -0.053096 0.216616 -0.176886 -0.072886 -0.071166 -0.064994 0.011174 0.005832 0.003443 0.00000 -8.48950077e-01 -2.69993683e+00 -4.20329340e-01 2.99077129e+02 -1.38004330e+01 1.68795521e+02 2.44887822e+00 -6.12683578e+00 8.06857119e+01 -5.2973 -1.6854 -0.0008 -0.0007 0.0003 9.9289 39.4797 69.1577 80.4665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4588 69.1006 80.4502 92.6583 159.2429 175.5168 248.9272 253.9411 263.5688 305.5244 360.2826 377.8527 403.7257 433.3333 453.6505 495.0199 530.9804 535.6156 538.1160 557.1626 613.2916 618.8764 634.4191 663.7155 691.4315 705.1565 722.6769 750.4902 778.8401 804.6310 826.4147 858.0136 868.0678 906.6527 928.5482 930.5616 968.4994 980.8029 987.8607 991.1780 1000.6814 1030.7670 1066.1764 1086.5437 1139.2693 1166.3790 1176.9435 1190.7910 1199.6631 1240.2763 1259.5120 1303.6782 1318.2355 1326.6985 1374.9725 1397.6795 1409.1305 1440.7637 1468.8991 1485.2281 1502.1118 1568.7483 1577.2844 1596.8882 1602.0791 1609.5794 3111.0907 3134.7611 3147.1082 3164.9456 3165.7558 3183.1612 3189.2214 3220.0943 3449.4153 6.7273 4.0289 5.7633 5.8502 7.8279 6.2724 7.0969 6.3232 5.1132 6.4738 6.5077 5.5693 2.8245 3.8874 8.1813 3.6880 1.6194 4.7277 4.0502 5.3751 6.3597 6.9472 9.0530 7.4017 7.1330 2.2486 3.8558 2.5164 3.4003 1.3637 5.5126 1.3133 5.7993 1.4381 1.3332 1.4053 6.5335 1.5946 3.3911 3.2271 1.3585 2.2821 4.8215 1.7883 5.9643 1.9430 1.0560 1.5757 1.1976 2.7606 2.9165 3.4210 1.4281 1.4254 5.8426 2.0823 2.6087 2.6069 3.6746 3.6191 6.0220 9.4057 5.6690 6.9244 8.7077 6.3871 1.0882 1.0873 1.0930 1.0990 1.0921 1.0906 1.0961 1.0986 1.0653 0.0062 0.0113 0.0220 0.0296 0.1170 0.1138 0.2591 0.2402 0.2093 0.3560 0.4977 0.4685 0.2712 0.4301 0.9920 0.5325 0.2690 0.7991 0.6910 0.9831 1.4094 1.5677 2.1468 1.9211 2.0092 0.6588 1.1865 0.8351 1.2152 0.5202 2.2182 0.5696 2.5748 0.6965 0.6772 0.7170 3.6107 0.9038 1.9498 1.8680 0.8015 1.4286 3.2291 1.2439 4.5610 1.5574 0.8618 1.3164 1.0155 2.5021 2.7259 3.4257 1.4622 1.4782 6.5079 2.3966 3.0519 3.1883 4.6714 4.7036 8.0056 13.6379 8.3095 10.4035 13.1680 9.7494 6.2057 6.2949 6.3782 6.4862 6.4489 6.5107 6.5683 6.7116 7.4679 0.1023 0.6017 1.4190 0.9427 2.7545 0.7334 1.3868 0.6417 0.4673 2.3754 5.9169 5.8029 2.7055 9.2066 8.1030 24.5075 82.6448 14.3826 38.2325 3.3390 2.4968 4.2504 0.5683 5.7167 9.9296 29.4409 3.4037 20.9760 41.0097 50.4117 9.9285 7.0286 6.4802 4.8998 0.0215 1.3072 15.4614 6.1030 0.5684 4.0239 0.5157 3.4192 23.9956 16.7253 16.3263 73.0305 0.2385 87.3551 35.8041 4.5860 34.7510 69.9849 15.6153 2.1995 2.8977 41.2550 25.9040 12.2543 57.0366 49.2219 102.1293 208.7239 3.1474 11.0221 260.9209 2.0135 4.4876 0.2722 19.9896 30.3650 1.3661 8.3956 4.4343 2.6662 124.4084 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.03 0.20 -0.02 -0.02 0.29 0.00 -0.01 0.08 0.01 0.01 -0.04 0.01 0.04 -0.26 0.00 -0.01 0.12 0.00 -0.02 0.14 0.00 0.00 0.05 0.01 0.01 -0.06 0.00 -0.01 0.14 -0.01 -0.02 0.10 -0.07 0.02 0.02 0.07 -0.01 -0.05 0.02 0.04 -0.26 0.00 0.00 -0.06 -0.07 0.02 -0.11 0.07 -0.02 -0.18 0.01 0.00 -0.21 -0.02 -0.04 0.24 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