Gaussian 09 GINC-KIMIK2033 CBGUSER 000251036 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.2027999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27076.inp" -scrdir="/scratch/" chk=000251036.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 000251036 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 5 6 9 10 9 23 24 10 25 26 7 8 11 12 9 16 10 17 13 18 14 19 15 20 15 21 22 1.7661 1.7641 1.3753 1.3769 1.3993 1.0119 1.0067 1.3986 1.0065 1.0117 1.3892 1.3928 1.396 1.3965 1.4192 1.0834 1.4178 1.0838 1.3995 1.0911 1.3989 1.0912 1.3991 1.0888 1.3996 1.0889 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 9 23 10 10 25 1 1 7 1 1 11 5 5 9 5 5 10 2 2 3 2 2 4 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 3 3 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 13 13 13 14 14 14 15 15 15 6 10 23 24 24 25 26 26 7 8 8 11 12 12 9 16 16 10 17 17 3 7 7 4 8 8 13 18 18 14 19 19 15 20 20 15 21 21 14 22 22 105.8507 117.1458 117.5616 118.1332 114.8765 118.2586 117.6708 115.0094 122.9186 114.9877 122.0933 118.5523 119.7575 121.5745 117.2245 122.2599 120.5077 117.2086 122.0363 120.7421 115.6729 123.1792 121.0608 115.6293 123.1341 121.1544 118.9962 120.7989 120.2049 119.0124 120.737 120.2506 120.0757 119.8676 120.0567 120.0653 119.8869 120.0476 120.275 119.8737 119.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 10 10 9 9 23 23 24 24 25 25 26 26 1 1 8 8 1 1 7 7 1 1 12 12 1 1 11 11 5 5 16 16 5 5 17 17 6 6 18 18 6 6 19 19 11 11 20 20 12 12 21 21 1 1 1 1 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 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 6 6 9 9 10 10 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 11 12 3 7 4 8 2 7 2 7 2 8 2 8 9 16 9 16 10 17 10 17 13 18 13 18 14 19 14 19 2 3 2 3 2 4 2 4 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13 22 -2.9691 177.2404 104.4303 -79.4165 176.1169 -0.5182 176.0788 -0.6548 13.1305 -170.157 157.9323 -25.3553 158.4778 -24.7183 13.0103 -170.1858 179.6739 0.6948 -0.5502 -179.5293 179.2772 0.5788 -0.5152 -179.2137 175.7345 -4.229 -0.3455 179.6909 -175.8922 4.1175 0.1414 -179.8488 1.1095 -175.35 -179.8925 3.648 1.1634 -175.3951 179.8796 3.3211 0.2951 -179.7358 -179.7411 0.228 0.1134 179.9533 -179.8963 -0.0564 -0.0474 179.998 179.9836 0.029 -0.1597 179.7949 -179.9994 -0.0447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6118 LenP2D= 20145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.06D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00573 0.00731 0.01292 0.01666 0.01707 0.01829 0.01920 0.01932 0.01986 0.02007 0.02064 0.02069 0.02078 0.02096 0.02098 0.02101 0.02109 0.02128 0.02149 0.02192 0.02517 0.02764 0.13998 0.15543 0.15931 0.15975 0.15999 0.16000 0.16002 0.16005 0.16025 0.16037 0.16322 0.16669 0.19872 0.21956 0.22045 0.23562 0.23609 0.24318 0.24708 0.24974 0.25792 0.26919 0.29281 0.31879 0.34741 0.34793 0.34904 0.34951 0.35001 0.35582 0.36032 0.39904 0.41873 0.42030 0.42908 0.44934 0.45330 0.45669 0.45702 0.45769 0.45854 0.46044 0.46233 0.46511 0.46557 0.46877 0.49187 0.49315 0.53665 RFO step: Lambda=-1.21649533D-09. 1 2 0.00019919 0.00000001 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.48314 3.48534 2.58520 2.58397 2.62174 1.92146 1.91785 2.62151 1.91777 1.92146 2.66260 2.66655 2.67272 2.67535 2.69583 2.06520 2.69591 2.06645 2.67414 2.06917 2.66971 2.06873 2.67122 2.07047 2.67605 2.07070 2.07042 1.80473 2.05851 2.06090 2.12195 2.10022 2.12289 2.06039 2.09975 2.13805 2.03212 2.11172 2.05915 2.12028 2.10103 2.04578 2.12322 2.11416 2.04816 2.11942 2.11549 2.01512 2.15252 2.11552 2.01644 2.14937 2.11731 2.08920 2.09048 2.10348 2.08691 2.09285 2.10342 2.09840 2.08656 2.09818 2.10097 2.08550 2.09662 2.08967 2.09718 2.09634 -0.51698 2.67890 2.28938 -0.93108 3.14106 -0.00901 3.13993 -0.01361 0.01509 -3.11822 3.14061 0.00730 -3.12236 0.03094 0.00046 -3.12942 -3.09539 0.03775 -0.01051 3.12263 3.07836 -0.07907 -0.00982 3.11593 3.05887 -0.08978 -0.00477 3.12977 -3.07250 0.07142 -0.01164 3.13228 0.02083 -3.12970 -3.11235 0.02030 0.02286 -3.13135 -3.10292 0.02605 0.01412 -3.13721 -3.12037 0.01148 0.01886 -3.13784 -3.12508 0.00141 -0.00698 3.13578 -3.13877 0.00400 -0.00961 3.13081 -3.13600 0.00442 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00014 -0.00013 -0.00018 -0.00013 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00003 -0.00005 -0.00006 -0.00008 -0.00012 0.00009 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 0.00007 0.00002 0.00005 0.00005 -0.00008 -0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00007 0.00000 -0.00007 -0.00010 0.00005 0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00006 -0.00002 0.00006 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00014 -0.00008 -0.00009 -0.00001 -0.00004 0.00003 0.00009 0.00001 0.00001 -0.00006 -0.00015 -0.00022 0.00014 0.00007 -0.00002 0.00001 0.00003 0.00006 0.00003 0.00005 -0.00001 0.00000 0.00009 0.00007 0.00004 0.00002 -0.00004 -0.00001 0.00002 0.00005 -0.00002 0.00007 -0.00005 0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00007 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00007 -0.00004 0.00005 0.00004 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 3.48315 3.48536 2.58521 2.58395 2.62173 1.92145 1.91784 2.62150 1.91777 1.92145 2.66261 2.66652 2.67271 2.67534 2.69582 2.06520 2.69594 2.06645 2.67414 2.06917 2.66971 2.06873 2.67122 2.07047 2.67604 2.07070 2.07041 1.80468 2.05852 2.06090 2.12194 2.10023 2.12288 2.06040 2.09976 2.13799 2.03217 2.11174 2.05917 2.12026 2.10104 2.04577 2.12321 2.11418 2.04816 2.11942 2.11550 2.01510 2.15251 2.11554 2.01645 2.14936 2.11731 2.08920 2.09050 2.10347 2.08690 2.09285 2.10343 2.09841 2.08655 2.09819 2.10098 2.08549 2.09662 2.08966 2.09718 2.09634 -0.51704 2.67879 2.28924 -0.93116 3.14097 -0.00901 3.13989 -0.01359 0.01518 -3.11821 3.14063 0.00723 -3.12252 0.03072 0.00059 -3.12935 -3.09541 0.03776 -0.01048 3.12269 3.07839 -0.07902 -0.00984 3.11593 3.05895 -0.08971 -0.00474 3.12979 -3.07254 0.07141 -0.01162 3.13233 0.02082 -3.12964 -3.11240 0.02033 0.02285 -3.13129 -3.10296 0.02609 0.01405 -3.13724 -3.12042 0.01147 0.01882 -3.13784 -3.12515 0.00137 -0.00693 3.13582 -3.13876 0.00399 -0.00960 3.13083 -3.13603 0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000757 0.000199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383723e-09 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 5 6 9 10 9 23 24 10 25 26 7 8 11 12 9 16 10 17 13 18 14 19 15 20 15 21 22 1.8432 1.8444 1.368 1.3674 1.3874 1.0168 1.0149 1.3872 1.0148 1.0168 1.409 1.4111 1.4143 1.4157 1.4266 1.0929 1.4266 1.0935 1.4151 1.095 1.4127 1.0947 1.4135 1.0956 1.4161 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 9 23 10 10 25 1 1 7 1 1 11 5 5 9 5 5 10 2 2 3 2 2 4 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 3 3 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 13 13 13 14 14 14 15 15 15 6 10 23 24 24 25 26 26 7 8 8 11 12 12 9 16 16 10 17 17 3 7 7 4 8 8 13 18 18 14 19 19 15 20 20 15 21 21 14 22 22 103.4032 117.9442 118.0807 121.5789 120.3339 121.6327 118.0517 120.3068 122.5011 116.4318 120.9928 117.9808 121.4833 120.3803 117.2143 121.6516 121.1323 117.3511 121.434 121.2085 115.4577 123.3302 121.2102 115.5337 123.1498 121.3129 119.7026 119.7755 120.5206 119.5712 119.9114 120.5172 120.2296 119.5512 120.2168 120.3767 119.4904 120.1272 119.7291 120.1596 120.1113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 10 10 9 9 23 23 24 24 25 25 26 26 1 1 8 8 1 1 7 7 1 1 12 12 1 1 11 11 5 5 16 16 5 5 17 17 6 6 18 18 6 6 19 19 11 11 20 20 12 12 21 1 1 1 1 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 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 6 6 9 9 10 10 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 11 12 3 7 4 8 2 7 2 7 2 8 2 8 9 16 9 16 10 17 10 17 13 18 13 18 14 19 14 19 2 3 2 3 2 4 2 4 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13 -29.6206 153.4897 131.1717 -53.3467 179.9694 -0.516 179.9047 -0.7799 0.8647 -178.6611 179.944 0.4182 -178.8981 1.7728 0.0263 -179.3028 -177.3529 2.1628 -0.602 178.9137 176.3772 -4.5305 -0.5629 178.5295 175.2601 -5.144 -0.2735 179.3225 -176.0415 4.0918 -0.667 179.4663 1.1937 -179.3187 -178.3247 1.1629 1.31 -179.413 -177.7845 1.4925 0.8089 -179.7491 -178.784 0.658 1.0804 -179.7849 -179.0537 0.081 -0.3998 179.6672 -179.838 0.2289 -0.5506 179.3824 -179.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572210 0.000000 5.229999 2.348828 0.000000 5.121402 2.349014 4.697151 0.000000 1.766104 2.808716 3.691127 3.693357 0.000000 1.764127 5.392621 5.270654 6.499943 2.816598 0.000000 2.777688 2.458019 2.453861 4.176326 1.389177 3.050330 0.000000 2.671589 2.457715 4.176298 2.453131 1.392845 4.098594 2.434309 0.000000 4.064681 1.375295 1.399311 3.602168 2.397454 4.466257 1.419197 2.779681 0.000000 3.994672 1.376941 3.603631 1.398557 2.399187 5.212745 2.780477 1.417815 2.348495 0.000000 2.723059 6.160809 5.849321 7.324357 3.730703 1.395982 3.816333 4.989629 5.171388 6.053972 0.000000 2.740024 5.790310 5.369447 7.078048 3.498700 1.396467 3.467558 4.771472 4.771393 5.760491 2.437287 0.000000 4.024281 7.178840 6.466332 8.561438 4.935113 2.408617 4.758205 6.261757 6.042691 7.241573 1.399495 2.805807 0.000000 4.035482 6.861938 6.033774 8.350480 4.761114 2.408715 4.481664 6.088471 5.702339 6.996864 2.806080 1.398890 2.427121 0.000000 4.539302 7.487817 6.548937 9.016301 5.357489 2.777382 5.037680 6.727603 6.274942 7.652110 2.424591 2.424373 1.399115 1.399613 0.000000 2.981568 3.428350 2.705049 5.258669 2.170322 2.589515 1.083420 3.424081 2.179230 3.863466 3.215658 2.848308 3.924254 3.627419 4.097804 0.000000 2.798228 3.430478 5.259297 2.709097 2.171694 4.472871 3.422448 1.083827 3.863170 2.180800 5.351576 5.219608 6.692842 6.587255 7.220180 4.331669 0.000000 2.865436 6.213843 6.129176 7.183317 3.840019 2.167703 4.079352 4.938452 5.358173 6.006595 1.091067 3.426004 2.164579 3.897141 3.414452 3.670408 5.208969 0.000000 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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 -88.08406 -13.99861 -13.99790 -13.97097 -9.96691 -9.96667 -9.93558 -9.93280 -9.91521 -9.91517 -9.91473 -9.91410 -9.91399 -9.88637 -9.88587 -7.68906 -5.71234 -5.70609 -5.69808 -0.87804 -0.83555 -0.80526 -0.78569 -0.75872 -0.70779 -0.69129 -0.65943 -0.64567 -0.56996 -0.56181 -0.55931 -0.53035 -0.49012 -0.48272 -0.46568 -0.44045 -0.42971 -0.41910 -0.41380 -0.40807 -0.39675 -0.38777 -0.36970 -0.36190 -0.34849 -0.33955 -0.32082 -0.31651 -0.29585 -0.28788 -0.28579 -0.24027 -0.23629 -0.20298 -0.20174 -0.18503 -0.16575 -0.05390 -0.04721 -0.02355 -0.00858 0.03930 0.06041 0.07429 0.07605 0.09818 0.10977 0.11402 0.12644 0.13118 0.13203 0.13563 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74099 1.22741 0.97709 1.00730 1.07326 0.84659 1.78939 1.79816 1.81096 0.21148 0.21081 0.20854 0.59673 0.70003 0.86556 0.22081 0.54901 0.89279 1.15965 0.83048 0.87464 0.73602 1.06348 0.95748 0.93410 0.21805 0.02968 0.30285 1.15913 0.83123 0.82535 0.75993 0.99873 0.96662 1.17249 0.17946 0.21553 0.51077 1.15913 0.83124 0.82510 0.75746 0.95783 1.00713 1.17443 0.19940 0.19604 0.50886 1.17440 0.81397 0.75911 0.54457 0.88602 0.92953 0.79244 -0.05930 -0.05102 0.24636 1.17433 0.81397 0.74743 0.57667 0.85380 0.84115 0.93077 0.12300 0.11393 0.05996 1.17417 0.81418 0.73641 0.49078 0.91496 0.90164 0.87053 0.12912 0.03467 0.26499 1.17417 0.81421 0.73578 0.50421 0.88464 0.92563 0.87635 -0.00212 0.22326 0.27215 1.17446 0.81414 0.77745 0.27860 0.91236 0.83937 0.77857 0.14733 -0.03966 0.19063 1.17447 0.81420 0.77880 0.26095 0.87549 0.87388 0.78030 0.05655 0.04106 0.18924 1.17440 0.81402 0.75796 0.51024 0.86799 0.83666 0.91291 0.05141 0.19842 0.12513 1.17439 0.81401 0.75732 0.50507 0.86862 0.82453 0.92564 0.06551 0.09601 0.20147 1.17440 0.81413 0.75760 0.50415 0.86813 0.82523 0.92580 0.09664 0.11156 0.13428 1.17439 0.81413 0.75741 0.50577 0.86544 0.83497 0.91893 0.07485 0.19187 0.08252 1.17440 0.81415 0.75721 0.52036 0.88107 0.83335 0.90248 0.17767 0.17795 -0.00592 0.51536 0.23343 0.51687 0.24303 0.51489 0.22034 0.51481 0.21522 0.51846 0.24524 0.51836 0.24422 0.51839 0.24651 0.49582 0.19320 0.50403 0.20167 0.50409 0.20180 0.49581 0.19357 -0.9438 -1.5385 0.3212 1.8333 -80.1694 -87.0026 -91.5629 9.0959 -6.8275 -5.5613 6.0755 -0.7576 -5.3179 9.0959 -6.8275 -5.5613 39.6455 -70.3645 -23.2142 33.7163 -14.8988 -26.4497 -14.6188 -17.7629 -1.1048 -29.0739 -3732.9074 -929.1656 -361.6009 172.7783 -61.4298 -76.6883 -26.7883 134.4420 55.6630 -772.5329 -727.7364 -227.6976 -58.8548 54.4485 -19.4726 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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665201 0.000000 5.310249 2.329791 0.000000 5.225919 2.330114 4.658347 0.000000 1.843199 2.824863 3.706017 3.709874 0.000000 1.844362 5.464178 5.390125 6.540433 2.893973 0.000000 2.858932 2.459929 2.451738 4.178880 1.408988 3.176757 0.000000 2.775609 2.457309 4.174905 2.452907 1.411077 4.156447 2.454372 0.000000 4.156846 1.368026 1.387365 3.584175 2.420495 4.574161 1.426571 2.788648 0.000000 4.103540 1.367376 3.583483 1.387243 2.424075 5.275811 2.792711 1.426614 2.344012 0.000000 2.801744 6.579315 6.240812 7.744358 4.042126 1.414340 4.177946 5.341071 5.581132 6.460575 0.000000 2.851894 5.485366 5.244951 6.684302 3.339752 1.415736 3.372715 4.505682 4.574813 5.437826 2.455601 0.000000 4.127892 7.551018 6.881280 8.897182 5.207033 2.446681 5.112252 6.546128 6.436823 7.579350 1.415092 2.831523 0.000000 4.159612 6.610605 5.978633 7.987022 4.676439 2.444231 4.467081 5.880302 5.575249 6.722904 2.828267 1.412749 2.447199 0.000000 4.668950 7.566371 6.764068 9.006522 5.468849 2.827632 5.234648 6.776317 6.435448 7.695078 2.452504 2.454495 1.413549 1.416103 0.000000 3.038014 3.441612 2.722191 5.270498 2.189895 2.758949 1.092858 3.452238 2.200350 3.884980 3.523891 2.955648 4.285821 3.817896 4.410813 0.000000 2.893903 3.440642 5.267188 2.725810 2.190062 4.505858 3.451066 1.093521 3.881559 2.201746 5.663247 4.941909 6.928867 6.351681 7.224725 4.367442 0.000000 2.905926 6.871795 6.653388 7.912102 4.288255 2.176560 4.544038 5.509860 5.940245 6.672674 1.094957 3.444856 2.185224 3.923110 3.447099 3.969338 5.750481 0.000000 2.991935 4.900598 4.921601 5.970140 3.045760 2.179088 3.161733 3.982792 4.165471 4.805831 3.445362 1.094726 3.926197 2.182883 3.448743 3.057757 4.422247 4.345256 0.000000 4.975352 8.468699 7.702815 9.836703 6.128862 3.437328 6.011156 7.472757 7.325099 8.514781 2.175379 3.927153 1.095643 3.442538 2.181155 5.137189 7.835199 2.511581 5.021811 0.000000 5.023610 6.936762 6.227717 8.337081 5.317799 3.435361 5.020020 6.416794 5.943941 7.126467 3.924024 2.172715 3.441641 1.095765 2.182596 4.438596 6.913286 5.018854 2.508092 4.350864 0.000000 5.764177 8.494848 7.518367 10.013368 6.523043 3.923247 6.197513 7.830241 7.325003 8.698820 3.445589 3.446322 2.180521 2.182303 1.095617 5.324156 8.297518 4.353796 4.353691 2.515409 2.515744 0.000000 6.190949 2.477254 1.016791 4.673336 4.490274 6.372988 3.356940 4.713376 2.070431 3.840765 7.252678 6.185333 7.892962 6.911303 7.738414 3.730714 5.781156 7.649723 5.776002 8.712404 7.083107 8.464729 0.000000 5.445286 3.270094 1.014881 5.595090 4.071690 5.210731 2.681729 4.809247 2.104622 4.434137 5.896904 5.031685 6.372109 5.564910 6.220534 2.525581 5.894634 6.351068 4.878863 7.129496 5.812571 6.890004 1.762432 0.000000 5.330236 3.270368 5.595033 1.014841 4.076754 6.806056 4.813452 2.684658 4.434696 2.105014 8.007128 7.023901 9.219741 8.377378 9.385916 5.898682 2.531737 8.117210 6.309803 10.151576 8.761185 10.419884 5.668545 6.499053 0.000000 6.122076 2.477757 4.673562 1.016792 4.493499 7.332042 4.717161 3.357612 3.841877 2.070016 8.530213 7.394310 9.632443 8.637099 9.682346 5.783640 3.734265 8.724845 6.652348 10.573178 8.918725 10.655378 4.466678 5.668916 1.762159 0.000000 1.0978972 0.2866920 0.2487941 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6090 LenP2D= 20040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -986.942969453166 -987.020046200769 -0.077076747603 -987.212707150230 -0.192660949461 -987.209783039598 0.002924110632 -987.224534779359 -0.014751739761 -987.226811910674 -0.002277131315 -987.226878503903 -0.000066593229 -987.226887203421 -0.000008699519 -987.226814994745 0.000072208677 -987.226815202646 -0.000000207901 -987.226815092932 0.000000109714 -987.226815257452 -0.000000164520 -987.226815260989 -0.000000003537 -987.226815261151 -0.000000000162 -987.226815261181 -0.000000000030 -987.226815261187 -0.000000000006 -987.226815261 16 9.838539362319e+02 -4.329482934003e+03 1.352343883299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71307977e-01 -6.05308686e-01 1.26384853e-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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000723630 0.043259840 -0.006931621 -0.004806124 0.002653994 -0.000199562 0.001035326 0.008274960 0.003736569 -0.006234425 -0.004842036 -0.003783009 0.001247900 -0.004398935 0.000277704 -0.002462296 -0.005810434 0.001675757 0.006161991 -0.014315842 0.002782964 0.017177540 -0.000945612 -0.001711993 0.011429274 -0.002239053 -0.004862964 0.006764925 -0.007569289 0.005394630 -0.002944122 0.001826765 0.009716373 -0.001403245 -0.005025871 -0.009157206 -0.005285570 -0.000196929 0.009132289 -0.002970478 -0.006408048 -0.007776357 -0.009321990 -0.006486500 0.001978340 -0.005768352 -0.002690480 0.000810253 -0.000297847 0.006723791 -0.001120787 0.002132708 0.001858092 0.000358381 0.001863785 0.001467090 -0.001498026 -0.002133433 0.000018756 0.004086201 -0.001560770 -0.002531647 -0.003444227 -0.003654343 -0.002399427 0.000599090 0.008938919 0.000405951 -0.002573998 -0.011609374 -0.005089702 0.001821466 -0.000797827 0.012446313 -0.002248212 0.003774200 -0.007985746 0.002937946 0.043259840 0.007381657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.238534646895 -987.238564223343 -0.000029576448 -987.238564056150 0.000000167193 -987.238564412251 -0.000000356100 -987.238564455023 -0.000000042772 -987.238564457278 -0.000000002255 -987.238564457357 -0.000000000079 -987.238564457370 -0.000000000012 -987.238564457390 -0.000000000020 -987.238564457 9 9.831908765441e+02 -4.302386195055e+03 1.339271727611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -88.089015 -14.001988 -14.001623 -13.972320 -9.970620 -9.970336 -9.940279 -9.938850 -9.913815 -9.913483 -9.913454 -9.913100 -9.912239 -9.890796 -9.889525 -7.690466 -5.713915 -5.708451 -5.699642 -0.881828 -0.836053 -0.788516 -0.783097 -0.743504 -0.697137 -0.681312 -0.656482 -0.638306 -0.571347 -0.556832 -0.550562 -0.528028 -0.489829 -0.484639 -0.465588 -0.439701 -0.428259 -0.415554 -0.408142 -0.405489 -0.396896 -0.380267 -0.368839 -0.362240 -0.339849 -0.336402 -0.316826 -0.309139 -0.299984 -0.289218 -0.273846 -0.238656 -0.232447 -0.205596 -0.200449 -0.184765 -0.163951 -0.050294 -0.044152 -0.030968 -0.006361 0.023569 0.035474 0.068023 0.071286 0.092802 0.111095 0.114888 0.122270 0.123829 0.128754 0.134854 0.145546 0.149730 0.154265 0.164163 0.183741 0.212320 0.214431 0.215288 0.228880 0.236587 0.244180 0.260340 0.265088 0.282146 0.288241 0.294123 0.311261 0.318307 0.332247 0.339932 0.344675 0.351530 0.354172 0.359442 0.366088 0.375510 0.381829 0.384829 0.393658 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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 -88.08901 -14.00199 -14.00162 -13.97232 -9.97062 -9.97034 -9.94028 -9.93885 -9.91382 -9.91348 -9.91345 -9.91310 -9.91224 -9.89080 -9.88952 -7.69047 -5.71392 -5.70845 -5.69964 -0.88183 -0.83605 -0.78852 -0.78310 -0.74350 -0.69714 -0.68131 -0.65648 -0.63831 -0.57135 -0.55683 -0.55056 -0.52803 -0.48983 -0.48464 -0.46559 -0.43970 -0.42826 -0.41555 -0.40814 -0.40549 -0.39690 -0.38027 -0.36884 -0.36224 -0.33985 -0.33640 -0.31683 -0.30914 -0.29998 -0.28922 -0.27385 -0.23866 -0.23245 -0.20560 -0.20045 -0.18476 -0.16395 -0.05029 -0.04415 -0.03097 -0.00636 0.02357 0.03547 0.06802 0.07129 0.09280 0.11110 0.11489 0.12227 0.12383 0.12875 0.13485 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22734 0.97805 1.00716 1.07889 0.85804 1.78822 1.79649 1.81081 0.21200 0.21133 0.20887 0.57560 0.67361 0.85924 0.27646 0.56545 0.90697 1.15961 0.83052 0.87253 0.72428 1.06033 0.96901 0.94121 0.23588 0.03934 0.27579 1.15905 0.83136 0.81562 0.74882 1.01013 0.96214 1.18283 0.22718 0.20903 0.50457 1.15905 0.83136 0.81578 0.74690 0.98255 0.99237 1.18031 0.24174 0.18979 0.50762 1.17450 0.81402 0.75394 0.56486 0.85087 0.90402 0.79730 -0.00241 -0.04071 0.20863 1.17446 0.81402 0.74567 0.60298 0.83710 0.82168 0.90404 0.09750 0.12469 0.06907 1.17421 0.81421 0.73604 0.50750 0.90303 0.89315 0.87154 0.13618 0.04933 0.27414 1.17421 0.81423 0.73548 0.52509 0.87881 0.91873 0.86885 0.02504 0.23566 0.25194 1.17445 0.81417 0.77796 0.25868 0.90115 0.84328 0.79041 0.13607 -0.03221 0.16080 1.17446 0.81422 0.77908 0.24630 0.86923 0.87970 0.78573 0.07126 0.03892 0.15052 1.17441 0.81409 0.75546 0.53351 0.87584 0.83624 0.89405 0.00820 0.20416 0.17772 1.17441 0.81406 0.75586 0.51858 0.89242 0.82668 0.88678 0.09455 0.08684 0.15462 1.17443 0.81417 0.75721 0.51387 0.88490 0.82231 0.89372 0.11775 0.11486 0.11483 1.17443 0.81416 0.75684 0.51773 0.87259 0.83262 0.89598 0.02361 0.19513 0.13958 1.17442 0.81419 0.75599 0.52861 0.89318 0.83326 0.87501 0.15418 0.17977 0.02842 0.51163 0.23542 0.51251 0.25142 0.51368 0.23157 0.51322 0.21750 0.51545 0.25422 0.51539 0.25384 0.51550 0.25393 0.48939 0.19054 0.49506 0.19397 0.49519 0.19440 0.48934 0.19061 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 S N N N C C C C C C C C C C C H H H H H H H H H H H 0.224439 -0.108492 -0.650708 -0.647473 -0.025012 -0.191203 -0.359342 -0.428036 0.175238 0.190601 -0.273679 -0.204797 -0.208033 -0.222676 -0.237026 0.252949 0.236064 0.254758 0.269275 0.230324 0.230771 0.230569 0.320069 0.310971 0.310404 0.320046 0.00000 5.01673863e-03 -6.58857002e-01 -1.22441949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0128 -1.6746 -0.3112 1.7034 -78.7823 -84.2941 -93.7144 8.4156 -7.4453 -3.7774 6.8146 1.3029 -8.1175 8.4156 -7.4453 -3.7774 41.4278 -80.5160 -54.5762 42.0903 -9.2068 -31.9935 -12.2631 -16.6895 -17.3172 -26.1316 -3767.8950 -909.6581 -446.8023 208.6763 -9.9287 -42.7323 -60.1209 220.9468 12.3325 -770.5676 -753.4949 -241.8315 -37.7416 72.3023 -2.8521 0 -987.2385645 5.28E-9 5.915E-6 5.0664923,0.9686544,-6.0351467,6.2567769,-5.5353928,-2.8083712 C01 [X(C11H11N3S1)] 0.0050167 -0.658857 -0.1224419 @ 0.000001447 -0.000001892 -0.000003854 0.000002965 0.000005605 -0.000006450 0.000002799 0.000000107 -0.000000921 0.000000509 -0.000005077 -0.000004603 0.000013503 0.000008509 -0.000008254 -0.000006352 -0.000002462 0.000000394 -0.000001832 -0.000001921 -0.000000490 -0.000013229 -0.000000993 -0.000002257 -0.000009250 -0.000004100 0.000009273 0.000008069 -0.000013639 -0.000014708 0.000008914 0.000008992 0.000000030 0.000001983 0.000002081 0.000002722 0.000001971 -0.000000970 0.000005070 -0.000004316 0.000000496 0.000008749 -0.000000456 0.000003246 0.000008980 0.000000976 0.000003732 0.000002018 -0.000000555 -0.000003714 -0.000009482 0.000001606 0.000006385 0.000000584 -0.000002330 -0.000004489 0.000003227 0.000003865 0.000007592 0.000007504 -0.000002755 -0.000002823 0.000008733 0.000000066 0.000003114 0.000010869 -0.000001999 0.000000811 0.000003029 0.000000741 0.000003641 0.000003198 -0.000003231 -0.000007771 -0.000012577 -0.000003108 -0.000004460 -0.000010785 206.2027999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251036 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27920.inp" -scrdir="/scratch/" chk=000251036-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 000251036 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 (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| 0.000134 0.000040 0.092922 0.033599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436042e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.6850067412 180 416 180 57 57 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 26 26 26 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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665201 0.000000 5.310249 2.329792 0.000000 5.225919 2.330114 4.658348 0.000000 1.843199 2.824862 3.706016 3.709874 0.000000 1.844362 5.464177 5.390124 6.540433 2.893973 0.000000 2.858932 2.459929 2.451738 4.178881 1.408988 3.176757 0.000000 2.775608 2.457309 4.174906 2.452908 1.411077 4.156447 2.454373 0.000000 4.156846 1.368027 1.387364 3.584176 2.420495 4.574161 1.426570 2.788649 0.000000 4.103540 1.367376 3.583483 1.387243 2.424075 5.275811 2.792711 1.426615 2.344012 0.000000 2.801745 6.579316 6.240812 7.744358 4.042127 1.414341 4.177946 5.341072 5.581132 6.460576 0.000000 2.851895 5.485366 5.244951 6.684303 3.339752 1.415736 3.372715 4.505682 4.574813 5.437826 2.455601 0.000000 4.127892 7.551018 6.881279 8.897182 5.207033 2.446681 5.112251 6.546128 6.436822 7.579350 1.415092 2.831523 0.000000 4.159613 6.610605 5.978633 7.987023 4.676440 2.444231 4.467081 5.880302 5.575249 6.722905 2.828268 1.412749 2.447199 0.000000 4.668950 7.566371 6.764067 9.006522 5.468849 2.827632 5.234648 6.776316 6.435447 7.695078 2.452504 2.454494 1.413549 1.416102 0.000000 3.038014 3.441612 2.722191 5.270498 2.189894 2.758948 1.092858 3.452237 2.200349 3.884980 3.523892 2.955649 4.285820 3.817897 4.410812 0.000000 2.893902 3.440642 5.267187 2.725811 2.190062 4.505857 3.451066 1.093520 3.881560 2.201747 5.663247 4.941908 6.928866 6.351680 7.224724 4.367441 0.000000 2.905927 6.871796 6.653388 7.912103 4.288255 2.176560 4.544039 5.509860 5.940245 6.672674 1.094957 3.444856 2.185224 3.923110 3.447099 3.969338 5.750481 0.000000 2.991935 4.900598 4.921601 5.970140 3.045760 2.179088 3.161733 3.982792 4.165471 4.805831 3.445362 1.094726 3.926197 2.182883 3.448743 3.057757 4.422246 4.345256 0.000000 4.975353 8.468700 7.702815 9.836704 6.128862 3.437329 6.011157 7.472758 7.325099 8.514782 2.175379 3.927153 1.095643 3.442538 2.181156 5.137190 7.835199 2.511581 5.021811 0.000000 5.023611 6.936763 6.227717 8.337082 5.317800 3.435361 5.020021 6.416794 5.943941 7.126468 3.924024 2.172716 3.441641 1.095765 2.182596 4.438596 6.913286 5.018854 2.508092 4.350864 0.000000 5.764177 8.494848 7.518366 10.013368 6.523043 3.923247 6.197513 7.830240 7.325003 8.698820 3.445588 3.446322 2.180521 2.182302 1.095617 5.324156 8.297517 4.353795 4.353690 2.515409 2.515744 0.000000 6.190949 2.477255 1.016791 4.673337 4.490273 6.372987 3.356940 4.713376 2.070430 3.840765 7.252677 6.185333 7.892961 6.911303 7.738414 3.730714 5.781155 7.649723 5.776002 8.712405 7.083107 8.464728 0.000000 5.445286 3.270095 1.014880 5.595090 4.071689 5.210731 2.681729 4.809248 2.104622 4.434138 5.896903 5.031685 6.372108 5.564910 6.220534 2.525581 5.894634 6.351068 4.878862 7.129496 5.812571 6.890003 1.762432 0.000000 5.330236 3.270367 5.595033 1.014841 4.076754 6.806056 4.813452 2.684659 4.434696 2.105013 8.007128 7.023902 9.219741 8.377379 9.385916 5.898681 2.531737 8.117211 6.309803 10.151577 8.761185 10.419884 5.668544 6.499053 0.000000 6.122076 2.477756 4.673562 1.016792 4.493498 7.332041 4.717161 3.357612 3.841878 2.070016 8.530213 7.394310 9.632443 8.637099 9.682346 5.783639 3.734265 8.724845 6.652348 10.573178 8.918725 10.655377 4.466678 5.668916 1.762159 0.000000 C11H11N3S 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 0 206.2027999999999 AuxInfo=1/0/N:15,13,14,11,12,7,8,6,5,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:26SN2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s5;s2s3s7;s2s4s8;s6;s6;s11;s12;s13s14;s7;s8;s11;s12;s13;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0978970 0.2866920 0.2487941 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= 6786 NPrTT= 34277 LenC2= 6090 LenP2D= 20040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -986.960800743123 -987.025757609370 -0.064956866248 -987.221238672785 -0.195481063415 -987.218536482925 0.002702189860 -987.236061463177 -0.017524980252 -987.238530078109 -0.002468614932 -987.238593634096 -0.000063555987 -987.238608608515 -0.000014974419 -987.238559255738 0.000049352777 -987.238559264648 -0.000000008910 -987.238559404074 -0.000000139426 -987.238559524724 -0.000000120650 -987.238559537157 -0.000000012433 -987.238559537275 -0.000000000118 -987.238559537327 -0.000000000052 -987.238559537325 0.000000000001 -987.238559537 16 9.831909326991e+02 -4.302386382939e+03 1.339271883962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 4.77D+02 8.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 7.26D+01 1.41D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 7.31D-01 7.02D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 5.38D-04 2.13D-03. 62 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 5.76D-08 2.52D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 8.16D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.97D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.948 -18.930 152.398 17.102 4.513 99.238 408.076 -51.762 324.701 51.179 14.237 187.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.500S Fri Feb 9 21:17:20 2018 -88.08901 -14.00198 -14.00162 -13.97231 -9.97061 -9.97033 -9.94028 -9.93885 -9.91382 -9.91348 -9.91345 -9.91310 -9.91223 -9.89080 -9.88952 -7.69046 -5.71391 -5.70845 -5.69964 -0.88182 -0.83605 -0.78852 -0.78310 -0.74350 -0.69714 -0.68131 -0.65648 -0.63830 -0.57135 -0.55683 -0.55056 -0.52803 -0.48983 -0.48464 -0.46559 -0.43970 -0.42826 -0.41555 -0.40814 -0.40549 -0.39689 -0.38026 -0.36884 -0.36224 -0.33985 -0.33640 -0.31682 -0.30914 -0.29998 -0.28922 -0.27384 -0.23865 -0.23245 -0.20559 -0.20044 -0.18476 -0.16395 -0.05029 -0.04415 -0.03097 -0.00636 0.02357 0.03547 0.06803 0.07129 0.09280 0.11109 0.11489 0.12227 0.12383 0.12876 0.13486 0.14554 0.14974 0.15427 0.16416 0.18376 0.21231 0.21445 0.21529 0.22890 0.23663 0.24420 0.26035 0.26509 0.28220 0.28828 0.29417 0.31125 0.31829 0.33225 0.33995 0.34467 0.35154 0.35416 0.35944 0.36608 0.37552 0.38186 0.38484 0.39364 0.39963 0.40459 0.41137 0.42260 0.42436 0.42973 0.43144 0.43668 0.44375 0.44997 0.46015 0.46452 0.49756 0.50611 0.51719 0.52633 0.55721 0.56415 0.57875 0.59667 0.60416 0.61564 0.62108 0.63396 0.65714 0.66735 0.67609 0.68109 0.70199 0.72030 0.75319 0.78833 0.80205 0.81416 0.86863 0.87422 0.88914 0.90754 0.91934 0.92998 0.93539 0.96889 0.98363 0.99325 1.01137 1.02337 1.03472 1.07148 1.08719 1.11333 1.15508 1.20625 1.24064 1.27010 1.30212 1.31569 1.37058 1.46659 1.48679 1.52694 5.14120 5.16168 5.27335 7.49754 22.28706 22.31628 22.51189 22.52532 22.54229 22.55739 22.63074 22.65624 22.68945 22.74901 22.76517 31.46829 31.51182 31.58086 191.76360 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 S N N N C C C C C C C C C C C H H H H H H H H H H H 0.224410 -0.108598 -0.650700 -0.647528 -0.024971 -0.191353 -0.359341 -0.428148 0.175351 0.190744 -0.273629 -0.204759 -0.208006 -0.222632 -0.237065 0.252950 0.236098 0.254769 0.269250 0.230307 0.230763 0.230601 0.320073 0.310968 0.310397 0.320048 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 S N N N C C C C C C C C C C C 0.224410 -0.108598 -0.019659 -0.017083 -0.024971 -0.191353 -0.106392 -0.192050 0.175351 0.190744 -0.018860 0.064491 0.022301 0.008131 -0.006464 0.00000 9.76441210e-03 6.55832689e-01 1.37704123e-01 2.36947590e+02 -1.89299509e+01 1.52397670e+02 1.71017575e+01 4.51273992e+00 9.92381797e+01 -8.7706 -5.7854 -0.0012 0.0009 0.0013 2.0601 15.1325 30.4856 56.5725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1377 30.4626 56.5671 155.0432 172.2592 181.8391 216.9143 228.0768 253.7236 307.3229 335.8148 343.3777 385.3023 401.9017 416.2205 457.1762 467.8367 481.6817 503.4119 533.6849 573.9410 583.3712 610.4922 652.4424 676.6267 694.8354 720.0126 751.4703 802.7179 811.9349 830.3050 848.3349 918.1055 932.3181 974.8203 982.6987 985.3771 993.8390 1006.2984 1015.9728 1072.9073 1074.2914 1103.5264 1127.9508 1171.3009 1184.1616 1240.7193 1303.7305 1358.3528 1374.5751 1381.3504 1425.8734 1451.1039 1455.1172 1459.8075 1570.3193 1577.5307 1586.6788 1589.0194 1606.5310 1621.1018 3127.4064 3136.8101 3150.1200 3155.8247 3158.6585 3163.0758 3169.3128 3560.1052 3561.3761 3716.3378 3716.6070 5.3672 4.2789 5.1678 5.5154 4.4308 3.5711 5.4054 5.3973 5.4649 3.0118 1.2172 1.1873 6.7218 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