Gaussian 09 GINC-KIMIK2064 CBGUSER 000231334 EM64L-G09RevD.01 3-Jan-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 170.17069999999995 0 1 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30068.inp" -scrdir="/scratch/" chk=000231334.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 000231334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 12 12 12 10 12 9 11 10 11 11 19 20 6 7 13 14 8 15 16 9 17 18 9 10 21 22 23 1.7512 1.802 1.3454 1.399 1.3638 1.3826 1.3887 1.0098 1.0088 1.5541 1.5488 1.1023 1.1022 1.4951 1.1061 1.1059 1.5013 1.1064 1.1068 1.4262 1.3892 1.0989 1.0964 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 10 11 11 19 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 9 2 2 7 1 1 3 2 2 3 1 1 1 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 11 19 20 20 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 10 10 7 8 8 3 8 8 3 4 4 21 22 23 22 23 23 105.2318 115.0165 116.7164 118.2415 118.409 116.8306 107.8729 110.5733 110.5805 110.5982 110.6078 106.6325 105.0928 111.2527 111.2596 111.3428 111.4202 106.5691 104.697 112.1001 112.0666 111.1654 111.0422 105.8978 110.9269 131.8453 117.2265 125.09 123.4996 111.4097 118.0875 119.7592 122.1523 125.3508 116.8423 117.7554 111.5998 107.9819 111.611 109.129 107.262 109.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 11 11 9 9 11 11 10 10 19 19 20 20 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 9 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 12 12 12 9 9 11 11 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 3 8 21 22 23 7 8 3 4 1 8 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 1 3 1 3 -1.0912 179.261 -57.8911 -177.8283 62.1174 -179.495 0.8311 -2.2374 175.0843 179.4781 -0.8829 2.2843 -175.0152 15.5819 -166.8865 166.3937 -16.0747 0.1818 -120.4386 120.899 121.2373 0.6169 -118.0454 -120.8899 118.4897 -0.1727 -0.0322 -120.6547 120.4232 -121.0722 118.3053 -0.6168 121.0225 0.4 -118.5221 -0.2763 179.2795 120.2846 -60.1596 -120.8877 58.6681 -179.85 -0.1421 -58.6089 121.099 59.0156 -121.2764 179.985 0.2716 0.3572 -179.3563 -0.2383 -179.8713 179.2952 -0.3379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4547 LenP2D= 15410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.08D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00336 0.00963 0.01012 0.01036 0.01303 0.01526 0.01840 0.01911 0.01969 0.02190 0.03108 0.03250 0.04786 0.04907 0.05076 0.05646 0.05842 0.07503 0.07549 0.08340 0.08549 0.09620 0.10038 0.10406 0.11218 0.12525 0.15953 0.16000 0.16021 0.16194 0.20208 0.22152 0.24261 0.24758 0.25000 0.25014 0.25049 0.25185 0.25508 0.27009 0.27762 0.28656 0.31287 0.32813 0.32950 0.32991 0.33024 0.33072 0.33436 0.33449 0.33831 0.33980 0.34197 0.38520 0.44655 0.46071 0.46613 0.47219 0.47459 0.48637 0.51620 0.55503 RFO step: Lambda=-2.11944750D-06. 1 2 3 0.00194753 0.00000434 0.00000000 0.00002739 0.00002712 0.00002712 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45021 3.55636 2.57195 2.60203 2.56729 2.60000 2.60390 1.92001 1.91912 2.97766 2.96078 2.08507 2.08508 2.85652 2.09207 2.09189 2.86306 2.08940 2.08938 2.67182 2.67354 2.07604 2.08074 2.07596 1.75729 1.99723 2.04170 2.07288 2.08477 2.12545 1.87873 1.92718 1.92722 1.93209 1.93193 1.86733 1.81767 1.94819 1.94880 1.94756 1.94799 1.85601 1.82673 1.96451 1.96483 1.92533 1.92564 1.85806 1.95750 2.29917 2.02652 2.16867 2.17037 1.94415 2.08055 2.07570 2.12693 2.20362 2.04073 2.03883 1.91184 1.84016 1.91253 1.93997 1.91770 1.94006 -0.00635 3.13566 -1.05419 3.14013 1.05080 -3.14095 0.00027 -0.00067 3.13945 -3.14082 0.00034 0.00038 -3.13975 0.00608 -3.13684 3.13438 -0.00854 0.00168 -2.10202 2.10622 2.11257 0.00887 -2.06608 -2.10903 2.07045 -0.00449 -0.00137 -2.09261 2.09043 -2.10918 2.08277 -0.01738 2.10638 0.01514 -2.08500 -0.00142 3.14085 2.10270 -1.03821 -2.10650 1.03577 -3.14140 0.00052 -1.02411 2.11781 1.02394 -2.11732 -3.14067 0.00059 0.00036 -3.14157 -0.00181 3.14021 3.14049 -0.00068 -0.00054 -0.00048 -0.00014 -0.00018 0.00023 0.00004 -0.00027 -0.00002 -0.00001 -0.00009 0.00005 0.00002 0.00001 0.00003 0.00002 0.00003 -0.00010 0.00001 0.00002 0.00010 -0.00006 0.00005 0.00002 0.00004 0.00014 0.00002 -0.00007 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00004 0.00007 -0.00003 -0.00004 0.00014 0.00005 0.00008 -0.00009 -0.00011 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00005 -0.00006 -0.00001 0.00003 0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00239 -0.00201 -0.00044 0.00045 0.00019 0.00036 0.00011 0.00001 0.00006 -0.00043 -0.00056 0.00002 0.00002 -0.00048 0.00000 0.00000 -0.00044 0.00007 0.00008 0.00039 -0.00051 0.00012 -0.00010 0.00008 0.00111 0.00042 -0.00026 0.00082 0.00044 -0.00073 -0.00003 0.00028 0.00030 -0.00012 -0.00011 -0.00031 0.00034 0.00006 -0.00006 -0.00003 -0.00018 -0.00013 0.00003 -0.00011 -0.00022 0.00045 0.00029 -0.00039 -0.00046 0.00025 0.00021 0.00025 -0.00038 0.00013 -0.00010 -0.00016 0.00027 -0.00025 0.00045 -0.00012 0.00085 0.00058 0.00052 -0.00059 -0.00080 -0.00045 -0.00015 0.00010 -0.00214 -0.00220 -0.00227 0.00010 -0.00029 0.00030 0.00142 -0.00010 -0.00035 0.00001 -0.00110 -0.00220 -0.00119 0.00198 0.00299 -0.00021 -0.00041 -0.00025 -0.00021 -0.00041 -0.00025 -0.00024 -0.00044 -0.00028 0.00014 -0.00035 0.00039 -0.00011 -0.00061 0.00014 0.00042 -0.00007 0.00067 0.00021 0.00049 0.00047 0.00074 0.00017 0.00044 -0.00036 -0.00002 -0.00024 0.00010 -0.00027 0.00008 0.00022 -0.00013 -0.00001 -0.00036 -0.00018 0.00007 0.00010 0.00035 -0.00084 -0.00131 -0.00008 -0.00084 0.00050 -0.00014 -0.00084 -0.00011 -0.00014 -0.00025 0.00055 0.00004 0.00004 0.00046 0.00008 0.00013 -0.00013 -0.00001 0.00002 0.00008 0.00013 0.00011 0.00016 0.00009 0.00006 -0.00037 -0.00009 0.00019 -0.00034 0.00021 -0.00001 -0.00021 -0.00022 0.00022 0.00029 -0.00008 -0.00017 0.00003 -0.00006 0.00029 0.00026 -0.00032 0.00017 0.00023 0.00025 -0.00020 -0.00026 -0.00020 0.00028 -0.00015 -0.00013 -0.00010 0.00036 -0.00027 0.00026 0.00007 -0.00033 0.00055 -0.00049 -0.00006 0.00059 0.00006 0.00031 -0.00034 -0.00038 -0.00020 0.00063 -0.00051 -0.00311 -0.00305 -0.00302 0.00042 0.00076 -0.00013 0.00037 -0.00067 0.00050 -0.00049 -0.00098 -0.00206 -0.00161 0.00239 0.00284 -0.00083 -0.00108 -0.00065 -0.00069 -0.00094 -0.00052 -0.00105 -0.00131 -0.00088 0.00079 0.00081 0.00072 0.00092 0.00093 0.00085 0.00070 0.00072 0.00063 0.00056 0.00101 0.00065 0.00110 0.00061 0.00105 -0.00017 -0.00047 0.00010 -0.00020 -0.00043 -0.00073 -0.00037 -0.00007 -0.00074 -0.00044 0.00077 -0.00041 0.00123 0.00006 -0.00323 -0.00331 -0.00052 -0.00039 0.00069 0.00022 -0.00073 -0.00010 -0.00008 -0.00069 0.00000 0.00006 0.00006 -0.00002 0.00008 0.00013 -0.00057 0.00006 0.00010 0.00047 -0.00038 0.00023 0.00006 0.00017 0.00117 0.00006 -0.00034 0.00083 -0.00007 -0.00069 -0.00003 0.00008 0.00008 0.00009 0.00019 -0.00040 0.00017 0.00009 -0.00012 0.00026 0.00008 -0.00045 0.00019 0.00012 0.00003 0.00024 0.00003 -0.00059 -0.00018 0.00010 0.00008 0.00016 -0.00002 -0.00014 0.00015 -0.00009 -0.00006 0.00028 -0.00007 -0.00021 0.00144 0.00064 0.00083 -0.00094 -0.00118 -0.00064 0.00049 -0.00041 -0.00525 -0.00525 -0.00529 0.00052 0.00047 0.00017 0.00178 -0.00077 0.00015 -0.00048 -0.00209 -0.00426 -0.00280 0.00438 0.00583 -0.00104 -0.00149 -0.00090 -0.00090 -0.00135 -0.00076 -0.00129 -0.00175 -0.00116 0.00094 0.00046 0.00111 0.00081 0.00033 0.00098 0.00112 0.00064 0.00130 0.00078 0.00150 0.00112 0.00184 0.00077 0.00150 -0.00053 -0.00048 -0.00014 -0.00009 -0.00069 -0.00065 -0.00015 -0.00020 -0.00075 -0.00080 0.00058 -0.00034 0.00133 0.00041 3.44698 3.55304 2.57143 2.60164 2.56799 2.60022 2.60317 1.91991 1.91904 2.97697 2.96078 2.08513 2.08514 2.85650 2.09215 2.09202 2.86249 2.08946 2.08948 2.67229 2.67316 2.07627 2.08080 2.07613 1.75846 1.99729 2.04135 2.07371 2.08470 2.12476 1.87870 1.92726 1.92730 1.93219 1.93212 1.86693 1.81784 1.94828 1.94868 1.94782 1.94807 1.85557 1.82693 1.96462 1.96486 1.92557 1.92567 1.85747 1.95731 2.29927 2.02660 2.16883 2.17035 1.94400 2.08070 2.07561 2.12687 2.20390 2.04066 2.03862 1.91327 1.84079 1.91336 1.93904 1.91653 1.93942 -0.00587 3.13525 -1.05944 3.13488 1.04551 -3.14043 0.00074 -0.00050 3.14123 3.14159 0.00049 -0.00010 3.14135 0.00183 -3.13964 3.13876 -0.00271 0.00064 -2.10351 2.10532 2.11167 0.00751 -2.06684 -2.11032 2.06871 -0.00565 -0.00043 -2.09216 2.09154 -2.10837 2.08310 -0.01639 2.10751 0.01579 -2.08370 -0.00064 -3.14083 2.10382 -1.03637 -2.10573 1.03727 3.14126 0.00004 -1.02426 2.11772 1.02325 -2.11796 -3.14082 0.00039 -0.00039 3.14082 -0.00122 3.13988 -3.14137 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000536 0.000084 0.008957 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.090734e-06 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 12 12 12 10 12 9 11 10 11 11 19 20 6 7 13 14 8 15 16 9 17 18 9 10 21 22 23 1.8258 1.8819 1.361 1.3769 1.3586 1.3759 1.3779 1.016 1.0156 1.5757 1.5668 1.1034 1.1034 1.5116 1.1071 1.107 1.5151 1.1057 1.1057 1.4139 1.4148 1.0986 1.1011 1.0986 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 9 10 11 11 19 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 9 2 2 7 1 1 3 2 2 3 1 1 1 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 11 19 20 20 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 10 10 7 8 8 3 8 8 3 4 4 21 22 23 22 23 23 100.6851 114.433 116.9808 118.7672 119.4488 121.7795 107.6434 110.4196 110.4217 110.7007 110.6916 106.9902 104.1447 111.6231 111.6581 111.5871 111.6118 106.3417 104.664 112.5579 112.5763 110.3131 110.3312 106.4589 112.1564 131.7328 116.1109 124.2556 124.353 111.3915 119.2067 118.929 121.8643 126.2581 116.9254 116.8165 109.5402 105.4332 109.5798 111.1523 109.8764 111.1574 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 12 12 10 10 10 11 11 9 9 11 11 10 10 19 19 20 20 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 15 15 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 10 10 12 12 12 9 9 11 11 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 3 8 21 22 23 7 8 3 4 1 8 2 4 2 3 2 3 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 10 9 10 9 10 2 8 2 8 2 8 2 7 2 7 1 3 1 -0.3639 179.6601 -60.4008 179.9161 60.2063 -179.9633 0.0153 -0.0383 179.8774 180.0443 0.0196 0.0216 180.1059 0.3486 -179.7276 179.5869 -0.4893 0.0963 -120.4368 120.6775 121.0412 0.508 -118.3777 -120.8386 118.6282 -0.2574 -0.0786 -119.8978 119.7726 -120.8469 119.3339 -0.9958 120.6869 0.8677 -119.4619 -0.0814 -180.0425 120.4759 -59.4851 -120.6936 59.3454 180.011 0.03 -58.6775 121.3416 58.6677 -121.3133 -179.9471 0.0338 0.0205 180.0015 -0.1036 179.921 -180.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557833 0.000000 2.678771 2.471269 0.000000 5.047813 2.374930 2.372402 0.000000 4.773410 3.724401 4.765750 5.981823 0.000000 3.281137 3.694236 3.851341 5.586747 1.554088 0.000000 5.133100 2.527140 4.261224 4.896750 1.548755 2.508230 0.000000 2.722468 2.441781 2.409661 4.111813 2.420844 1.495089 2.418904 0.000000 4.030969 1.345429 2.769827 3.572984 2.415033 2.406757 1.501307 1.426182 0.000000 1.751233 2.806644 1.363823 3.599953 3.796983 2.633707 3.707219 1.389211 2.403498 0.000000 3.952688 1.399041 1.382590 1.388690 4.680366 4.202935 3.751218 2.725399 2.315054 2.338165 0.000000 1.801972 5.319828 2.916478 4.966116 6.421246 5.000323 6.525272 4.142860 5.208730 2.823484 4.286798 0.000000 5.371158 4.428531 5.493928 6.666640 1.102260 2.198655 2.194265 3.182135 3.176571 4.509525 5.403546 7.042505 0.000000 5.356869 4.427117 5.486509 6.696058 1.102202 2.198704 2.194344 3.179726 3.176266 4.501997 5.406042 7.033674 1.767857 0.000000 3.277315 4.385307 4.274052 6.121428 2.210160 1.106089 3.268271 2.159270 3.164479 3.008105 4.769834 5.011930 2.342392 2.937581 0.000000 3.255833 4.389489 4.269830 6.159634 2.210133 1.105938 3.271431 2.160117 3.169051 3.001298 4.778543 5.002392 2.935030 2.342546 1.773193 0.000000 5.837155 2.871369 4.812050 5.184926 2.216350 3.278420 1.106426 3.178989 2.162778 4.384985 4.160910 7.172863 2.941818 2.352983 4.177751 3.788168 0.000000 5.847622 2.872016 4.817993 5.145064 2.216205 3.276776 1.106784 3.179183 2.161509 4.390162 4.155585 7.178712 2.352379 2.943001 3.781665 4.178724 1.766359 0.000000 5.944531 2.539962 3.272660 1.009766 6.263929 6.101234 5.000803 4.685241 3.870205 4.398233 2.067644 5.952132 6.940360 6.923346 6.711437 6.699972 5.129086 5.150628 0.000000 5.096508 3.278819 2.551605 1.008834 6.746844 6.178880 5.770478 4.683926 4.374559 3.903541 2.068635 4.660973 7.461766 7.441378 6.672525 6.655697 6.063684 6.086617 1.719579 0.000000 2.431599 5.214154 2.815865 4.576607 6.695835 5.362355 6.646996 4.364431 5.271341 3.028949 4.081617 1.098927 7.233150 7.435736 5.295768 5.573512 7.363766 7.156496 5.586159 4.227362 0.000000 2.380975 6.379607 4.005141 6.047173 7.153052 5.657651 7.420281 5.005375 6.175310 3.771888 5.379569 1.096397 7.721383 7.719024 5.544393 5.543008 8.088101 8.087521 7.036905 5.695770 1.788682 0.000000 2.431157 5.261257 2.861947 4.674107 6.724797 5.389534 6.683595 4.400950 5.313352 3.064988 4.139700 1.098113 7.472161 7.249235 5.606399 5.308290 7.186334 7.408223 5.617406 4.247335 1.769089 1.789011 0.000000 1.0461604 0.7423822 0.4391058 -9.96262 -9.94064 -9.91306 -9.90305 -9.89808 -9.89691 -9.89524 -7.69315 -5.71639 -5.70975 -5.70288 -0.90969 -0.83007 -0.81589 -0.76127 -0.73366 -0.67483 -0.64330 -0.61187 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22.76829 31.46032 31.55099 31.55874 191.75522 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08896 -14.01066 -13.99286 -13.98670 -9.99963 -9.96262 -9.94064 -9.91306 -9.90305 -9.89808 -9.89691 -9.89524 -7.69315 -5.71639 -5.70975 -5.70288 -0.90969 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-0.66011 -0.39868 0.01355 1.64151 -0.75135 0.68315 0.24027 0.02246 0.01634 0.19092 0.26278 -0.16297 0.02740 0.03073 0.16065 -0.04440 -0.00715 -0.13317 -0.09034 0.02895 0.21240 0.42392 -0.11596 0.07959 0.01115 0.05664 -0.09076 -0.04638 -0.00669 -0.14197 0.05956 -0.01685 -0.08979 0.00054 -0.02402 -0.13686 0.01068 0.24985 -0.02825 0.08516 0.02235 0.01771 0.03082 -0.31621 0.01061 -0.02766 0.10395 -0.13172 0.01178 -0.07652 -0.05342 -0.75769 0.39137 -0.36774 1.24291 0.14315 0.11959 -0.16424 -0.38807 -0.37477 0.06288 -0.47813 1.83629 -0.76096 -0.10788 -0.74102 0.23110 -0.72775 -0.04478 0.29656 -0.02588 0.16786 -0.08719 -0.10994 0.03372 -0.10725 -0.02451 0.16996 -0.01968 -0.01925 -0.01352 -0.19669 0.03990 -0.02581 -0.01350 -0.00234 -0.01689 0.00091 -0.00592 0.00970 -0.00234 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74101 1.22740 0.97707 1.00780 1.07886 0.81238 1.79055 1.79736 1.80995 0.21132 0.21086 0.20914 0.61087 0.68908 0.84661 0.27283 0.52512 0.90949 1.15970 0.83039 0.88076 0.74246 0.94111 1.10324 0.89836 -0.01725 0.22488 0.29862 1.15965 0.83043 0.87310 0.74084 1.13347 0.90107 0.91869 0.29310 -0.12046 0.32130 1.15911 0.83128 0.82795 0.73170 0.98847 0.96224 1.19471 0.15675 0.17610 0.53880 1.17428 0.81426 0.72390 0.61672 0.88177 0.84775 0.93182 0.12955 0.07062 0.24906 1.17423 0.81420 0.72281 0.64908 0.84934 0.90567 0.93262 0.08743 0.14994 0.24998 1.17424 0.81419 0.72491 0.63986 0.87600 0.88125 0.93245 0.13041 0.08501 0.23611 1.17426 0.81392 0.75147 0.32420 0.90370 0.90477 0.82585 -0.20252 -0.03547 0.21429 1.17447 0.81386 0.77467 0.35684 0.92073 0.89149 0.73655 -0.01726 0.10141 0.21693 1.17433 0.81391 0.75194 0.65921 0.93445 0.87210 0.79749 0.12286 0.00883 0.25774 1.17447 0.81428 0.78160 0.26909 0.86932 0.85837 0.78279 0.24430 0.09712 0.18988 1.17419 0.81435 0.72716 0.80503 0.81335 0.95505 0.96845 0.13137 0.20657 0.26629 0.51698 0.25405 0.51703 0.25447 0.51222 0.24859 0.51236 0.24919 0.51002 0.24925 0.50989 0.24837 0.49500 0.18449 0.49674 0.18914 0.50518 0.21437 0.50692 0.24482 0.50626 0.21686 -0.6948 0.3391 -0.5783 0.9655 -64.9299 -73.5019 -80.1596 -5.4152 0.2991 -2.0379 7.9339 -0.6381 -7.2958 -5.4152 0.2991 -2.0379 12.1976 92.7755 -27.1349 -14.7877 11.5186 -7.1684 18.2276 14.3696 -14.1419 3.8278 -1730.1448 -1218.8639 -123.2256 -41.8312 46.2643 -161.4295 -14.1029 53.2310 1.8836 -467.8672 -327.6835 -264.8819 -8.8147 22.3061 -25.7376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.634133 0.000000 2.756772 2.455564 0.000000 5.099492 2.347963 2.345678 0.000000 4.851369 3.760817 4.793008 5.994041 0.000000 3.337405 3.733881 3.880089 5.601876 1.575710 0.000000 5.210509 2.543458 4.264164 4.887617 1.566779 2.536572 0.000000 2.798929 2.454203 2.424168 4.107611 2.435554 1.511605 2.420136 0.000000 4.092709 1.361018 2.756656 3.558484 2.439686 2.428169 1.515067 1.413866 0.000000 1.825771 2.808368 1.358554 3.576014 3.838261 2.670891 3.727167 1.414775 2.400273 0.000000 4.026048 1.376932 1.375860 1.377923 4.697368 4.225396 3.745204 2.729754 2.301873 2.331249 0.000000 1.881943 5.318189 2.914175 4.905691 6.516691 5.092875 6.579917 4.207987 5.229900 2.854697 4.273030 0.000000 5.439215 4.462909 5.516899 6.692061 1.103374 2.216633 2.212331 3.195317 3.200352 4.547074 5.420373 7.137614 0.000000 5.436993 4.461653 5.515260 6.691376 1.103378 2.216664 2.212216 3.193902 3.199134 4.545333 5.418995 7.138153 1.773800 0.000000 3.312152 4.425232 4.301913 6.154432 2.234753 1.107075 3.299969 2.177602 3.186646 3.042057 4.796629 5.107939 2.368648 2.959517 0.000000 3.309100 4.427102 4.302516 6.156945 2.235125 1.106982 3.301912 2.177838 3.188204 3.041649 4.798205 5.109893 2.958411 2.369269 1.772190 0.000000 5.909867 2.868808 4.799855 5.137428 2.237493 3.304452 1.105660 3.171513 2.163555 4.393301 4.133233 7.212685 2.968070 2.380869 4.207986 3.819040 0.000000 5.910373 2.869031 4.799841 5.136479 2.237718 3.303739 1.105653 3.171510 2.163779 4.393403 4.133156 7.210370 2.381376 2.968852 3.815540 4.208870 1.771349 0.000000 6.018661 2.513115 3.267443 1.016024 6.273727 6.122998 4.985064 4.688207 3.860154 4.392878 2.068450 5.917129 6.939613 6.938045 6.728085 6.729837 5.101739 5.102193 0.000000 5.125626 3.273255 2.521443 1.015557 6.770764 6.196404 5.778886 4.684903 4.372326 3.872095 2.075091 4.556369 7.475028 7.472735 6.678379 6.678969 6.066477 6.067394 1.774962 0.000000 2.476216 5.182580 2.802254 4.540002 6.734586 5.401738 6.651207 4.385446 5.252609 3.025404 4.058871 1.098595 7.266284 7.484007 5.335065 5.629251 7.356598 7.133433 5.539741 4.122797 0.000000 2.420115 6.385141 4.006642 5.991821 7.260931 5.757481 7.486445 5.075123 6.203871 3.804127 5.370892 1.101081 7.834819 7.834743 5.653945 5.654472 8.137520 8.135873 7.005649 5.592316 1.814465 0.000000 2.476728 5.179603 2.794923 4.531566 6.739559 5.407503 6.653744 4.387533 5.252981 3.024178 4.052634 1.098551 7.487940 7.273287 5.632734 5.345945 7.139012 7.355473 5.530760 4.108873 1.798436 1.814485 0.000000 1.0357703 0.7278296 0.4321216 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4541 LenP2D= 15377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.13D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -872.814641931764 -872.858583674835 -0.043941743071 -873.048294957412 -0.189711282577 -873.048747594867 -0.000452637455 -873.066362073753 -0.017614478886 -873.067309430110 -0.000947356358 -873.067405735052 -0.000096304942 -873.067420652018 -0.000014916966 -873.067422031397 -0.000001379379 -873.067438105251 -0.000016073854 -873.067438357635 -0.000000252384 -873.067438245377 0.000000112258 -873.067438439532 -0.000000194155 -873.067438445794 -0.000000006262 -873.067438446164 -0.000000000369 -873.067438446242 -0.000000000079 -873.067438446244 -0.000000000001 -873.067438446 17 8.700494707016e+02 -3.614439437206e+03 1.090047847284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73368897e-01 1.33406597e-01 -2.27538228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012177299 -0.041246283 -0.000941459 -0.017743857 0.014139595 0.002199173 0.003356019 0.018704232 0.001228152 0.004285416 -0.008629941 -0.007583264 0.009074531 -0.003770938 -0.000420152 -0.002062732 -0.012232652 0.000456085 0.007821611 0.006533674 -0.000311789 0.020345618 0.011136901 -0.000520553 -0.011521739 -0.010759793 -0.000708780 -0.008622318 0.022176337 -0.000805496 0.008881930 -0.006727905 0.002653576 -0.024481966 0.015737021 0.001728007 0.000553354 -0.000571540 0.000479027 0.000510589 -0.000596584 -0.000589958 -0.000545119 -0.001782327 -0.000077724 -0.000644400 -0.001729024 0.000113177 -0.001404903 0.000901950 0.000206943 -0.001495240 0.000819559 -0.000268916 0.008226496 0.005262974 0.001413385 -0.009318534 -0.003798831 0.002281959 0.001054776 0.000393469 0.001748921 0.001201313 -0.004469473 -0.000066878 0.000351855 0.000509579 -0.002213436 0.041246283 0.009186064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.075516619886 -873.075558445921 -0.000041826035 -873.075552657087 0.000005788834 -873.075560625633 -0.000007968546 -873.075560882082 -0.000000256449 -873.075560891602 -0.000000009521 -873.075560894438 -0.000000002836 -873.075560894631 -0.000000000193 -873.075560894680 -0.000000000049 -873.075560894681 -0.000000000001 -873.075560895 10 8.697130110097e+02 -3.601379222370e+03 1.083759343709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.090091 -14.010275 -13.994110 -13.987138 -9.998980 -9.968299 -9.941425 -9.916191 -9.906365 -9.901441 -9.898396 -9.898321 -7.691295 -5.714541 -5.709029 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0.24992 0.51181 0.24993 0.51036 0.24923 0.51037 0.24917 0.48881 0.18170 0.48996 0.18601 0.50572 0.21618 0.50634 0.25386 0.50568 0.21600 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 S N N N C C C C C C C C H H H H H H H H H H H 0.202914 -0.062104 -0.046988 -0.592394 -0.438232 -0.533862 -0.492292 0.332385 0.028232 -0.367406 -0.068224 -0.822982 0.226855 0.226904 0.238321 0.238269 0.240413 0.240466 0.329489 0.324029 0.278091 0.239801 0.278313 0.00000 -2.49826056e-01 2.33593120e-01 9.48967784e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6350 0.5937 0.0241 0.8697 -65.2283 -73.4302 -80.0922 -6.0026 -0.7932 0.2500 7.6886 -0.5133 -7.1753 -6.0026 -0.7932 0.2500 12.9436 97.8652 -24.9794 -12.2856 14.6082 -4.7534 18.2551 17.3202 -6.5599 -0.0616 -1772.3909 -1234.3418 -121.9440 -52.1073 42.0084 -166.3273 19.1639 51.5953 12.7611 -479.7710 -333.2156 -265.3548 1.2608 11.0214 -29.5779 0 -873.0755609 6.448E-9 1.719E-4 5.716257,-0.3816277,-5.3346293,-4.4628215,-0.5897578,0.1858557 C01 [X(C8H11N3S1)] -0.2498261 0.2335931 0.0094897 @ -0.000197155 0.000654906 0.000025086 -0.000115769 -0.000106649 -0.000012974 -0.000195900 0.000206209 -0.000007215 0.000209152 -0.000250059 -0.000206664 -0.000106921 -0.000049169 -0.000000173 0.000109902 0.000110125 0.000027829 -0.000168042 -0.000043478 0.000000015 -0.000121038 -0.000080930 -0.000030487 0.000064619 0.000248043 -0.000004321 -0.000072299 -0.000683197 -0.000031133 0.000105741 0.000202459 0.000159286 0.000688135 -0.000293922 -0.000042227 0.000020193 -0.000016814 -0.000002596 0.000025022 -0.000023891 0.000003972 -0.000004510 -0.000050403 -0.000011323 0.000003348 -0.000033771 -0.000015654 0.000022072 0.000026313 0.000011064 0.000022326 0.000031931 -0.000007993 -0.000059722 0.000016749 0.000045818 0.000016243 0.000015065 0.000065006 -0.000114437 0.000047279 0.000015722 -0.000059489 0.000015546 0.000011090 -0.000071470 0.000057657 0.000007870 170.17069999999995 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000231334 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.17069999999995 0 1 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30511.inp" -scrdir="/scratch/" chk=000231334-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 000231334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 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 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 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 (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| 0.000694 0.000174 0.013157 0.003994 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.037830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8312957284 150 344 150 48 48 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 23 23 23 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 0 170.17069999999995 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.634133 0.000000 2.756772 2.455564 0.000000 5.099492 2.347963 2.345678 0.000000 4.851368 3.760817 4.793008 5.994041 0.000000 3.337405 3.733881 3.880089 5.601876 1.575709 0.000000 5.210509 2.543458 4.264165 4.887617 1.566779 2.536571 0.000000 2.798929 2.454203 2.424169 4.107611 2.435554 1.511605 2.420136 0.000000 4.092709 1.361019 2.756656 3.558484 2.439686 2.428169 1.515068 1.413866 0.000000 1.825771 2.808368 1.358553 3.576014 3.838261 2.670892 3.727167 1.414776 2.400272 0.000000 4.026048 1.376933 1.375860 1.377922 4.697369 4.225397 3.745204 2.729754 2.301873 2.331248 0.000000 1.881943 5.318189 2.914174 4.905691 6.516691 5.092876 6.579917 4.207987 5.229899 2.854697 4.273030 0.000000 5.439215 4.462909 5.516900 6.692061 1.103374 2.216633 2.212330 3.195317 3.200352 4.547075 5.420373 7.137614 0.000000 5.436993 4.461653 5.515261 6.691376 1.103378 2.216663 2.212216 3.193901 3.199134 4.545333 5.418995 7.138153 1.773800 0.000000 3.312152 4.425232 4.301913 6.154432 2.234753 1.107075 3.299968 2.177602 3.186646 3.042058 4.796630 5.107939 2.368648 2.959517 0.000000 3.309100 4.427102 4.302517 6.156945 2.235124 1.106982 3.301911 2.177839 3.188205 3.041650 4.798206 5.109894 2.958411 2.369269 1.772190 0.000000 5.909866 2.868808 4.799855 5.137427 2.237494 3.304451 1.105660 3.171512 2.163555 4.393301 4.133233 7.212685 2.968070 2.380869 4.207986 3.819039 0.000000 5.910373 2.869031 4.799840 5.136479 2.237718 3.303738 1.105653 3.171509 2.163779 4.393403 4.133156 7.210370 2.381376 2.968852 3.815540 4.208870 1.771349 0.000000 6.018661 2.513115 3.267443 1.016024 6.273727 6.122998 4.985065 4.688207 3.860154 4.392878 2.068449 5.917129 6.939613 6.938045 6.728085 6.729837 5.101738 5.102193 0.000000 5.125627 3.273256 2.521443 1.015557 6.770764 6.196405 5.778887 4.684904 4.372327 3.872095 2.075091 4.556369 7.475028 7.472736 6.678380 6.678970 6.066477 6.067394 1.774962 0.000000 2.476216 5.182580 2.802254 4.540002 6.734586 5.401739 6.651207 4.385447 5.252609 3.025404 4.058871 1.098595 7.266284 7.484007 5.335066 5.629252 7.356598 7.133433 5.539741 4.122798 0.000000 2.420116 6.385141 4.006641 5.991820 7.260931 5.757482 7.486445 5.075124 6.203871 3.804127 5.370891 1.101081 7.834819 7.834743 5.653946 5.654472 8.137520 8.135872 7.005649 5.592316 1.814465 0.000000 2.476728 5.179602 2.794923 4.531565 6.739559 5.407503 6.653744 4.387533 5.252980 3.024177 4.052633 1.098551 7.487939 7.273287 5.632734 5.345945 7.139012 7.355472 5.530759 4.108872 1.798436 1.814485 0.000000 C8H11N3S 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 0 170.17069999999995 AuxInfo=1/0/N:12,5,6,7,8,9,10,11,4,2,3,1/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:23SN2N2NCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s1s3s8;s2s3s4;s1;s5;s5;s6;s6;s7;s7;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0357702 0.7278296 0.4321216 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= 4851 NPrTT= 24155 LenC2= 4541 LenP2D= 15377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.13D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -872.829419990740 -872.862756658001 -0.033336667262 -873.053187520729 -0.190430862727 -873.052828197762 0.000359322966 -873.074126699300 -0.021298501537 -873.075419010280 -0.001292310980 -873.075547692356 -0.000128682076 -873.075564211516 -0.000016519161 -873.075567103346 -0.000002891830 -873.075581309916 -0.000014206569 -873.075581305044 0.000000004871 -873.075581430526 -0.000000125481 -873.075581562746 -0.000000132220 -873.075581568416 -0.000000005670 -873.075581568826 -0.000000000410 -873.075581568868 -0.000000000042 -873.075581568872 -0.000000000004 -873.075581569 17 8.697129608226e+02 -3.601379100121e+03 1.083759262002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.12D+02 1.16D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.00D+02 1.97D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 5.60D-01 1.38D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.41D-04 2.06D-03. 47 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 7.03D-08 5.64D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.02D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 8.25D-16 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.200 1.701 150.361 -0.021 0.040 65.203 288.632 15.829 301.796 -0.016 0.196 104.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795S Wed Jan 3 13:46:38 2018 -88.09009 -14.01027 -13.99412 -13.98714 -9.99898 -9.96830 -9.94142 -9.91619 -9.90636 -9.90145 -9.89840 -9.89832 -7.69129 -5.71454 -5.70902 -5.70105 -0.91365 -0.82666 -0.81404 -0.75550 -0.71706 -0.66780 -0.64191 -0.60592 -0.56614 -0.54831 -0.52014 -0.49338 -0.46116 -0.44138 -0.42496 -0.40131 -0.38436 -0.37545 -0.37220 -0.35820 -0.35723 -0.33180 -0.31609 -0.30913 -0.30771 -0.28901 -0.28807 -0.25305 -0.24714 -0.20516 -0.19457 -0.18220 -0.05305 -0.02561 0.00288 0.03674 0.07312 0.08896 0.09087 0.10178 0.10978 0.11836 0.12558 0.13372 0.15424 0.15886 0.16848 0.17116 0.19092 0.20749 0.22294 0.22389 0.23874 0.24693 0.25071 0.25285 0.25814 0.26070 0.27076 0.28779 0.29412 0.29785 0.31421 0.32504 0.33622 0.34576 0.34648 0.37407 0.37675 0.38117 0.39242 0.40581 0.41085 0.42097 0.44001 0.44950 0.45427 0.48576 0.49262 0.49843 0.52820 0.55622 0.57966 0.58388 0.58593 0.59964 0.62319 0.65009 0.67190 0.70032 0.71695 0.74832 0.78402 0.79896 0.83381 0.87329 0.89700 0.90494 0.93369 0.94711 0.96948 0.97819 1.00182 1.02737 1.05950 1.07474 1.08579 1.12114 1.13202 1.15612 1.17805 1.19994 1.22311 1.28565 1.34025 1.42825 1.46185 1.53597 5.12860 5.15292 5.24035 7.46506 22.35746 22.46725 22.55182 22.57213 22.59892 22.63856 22.69395 22.75702 31.46131 31.54950 31.55800 191.72275 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 S N N N C C C C C C C C H H H H H H H H H H H 0.202910 -0.061967 -0.046864 -0.592372 -0.438226 -0.533968 -0.492298 0.332592 0.028094 -0.367403 -0.068512 -0.822951 0.226854 0.226906 0.238335 0.238282 0.240424 0.240483 0.329489 0.324016 0.278083 0.239791 0.278305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.202910 -0.061967 -0.046864 0.061132 0.015533 -0.057352 -0.011391 0.332592 0.028094 -0.367403 -0.068512 -0.026772 0.00000 -1.94170076e-01 2.81355511e-01 -2.36656794e-03 1.63199798e+02 1.70082861e+00 1.50361028e+02 -2.13901776e-02 3.99065480e-02 6.52030878e+01 -109.5715 -0.0012 0.0011 0.0024 4.7906 7.3057 10.1852 63.4045 87.4613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -109.5652 63.4025 87.4553 105.4725 140.8777 161.1657 205.6247 232.2047 287.9244 305.9399 389.8865 440.1542 487.4966 498.7290 517.1784 544.6063 597.7387 648.6316 659.9550 703.2980 750.1100 773.9264 780.6987 871.6542 900.2127 903.2092 950.7490 977.3166 995.2138 1013.0888 1036.6293 1043.9346 1141.1525 1143.3227 1194.0109 1231.6669 1236.5386 1265.4530 1291.1125 1301.2907 1322.4394 1343.8968 1383.5969 1432.8304 1450.2184 1451.7394 1465.1698 1472.8090 1485.9874 1518.5835 1558.2284 1603.0251 2981.7567 3000.0844 3023.7008 3025.0031 3025.7351 3047.1305 3084.3584 3149.8452 3156.9649 3564.1221 3724.4526 1.6063 3.3135 1.0928 2.7806 3.8664 4.6195 5.4577 3.9899 4.4717 3.2046 9.1010 1.2010 4.5032 5.4078 1.3333 2.2605 6.3760 5.6713 7.3382 6.3517 1.1440 8.1135 6.4994 8.1385 3.4708 1.5147 2.9207 1.1766 1.4558 2.7520 1.7389 2.3234 1.1999 6.0105 1.2054 1.2925 1.0703 3.3380 2.4700 1.6599 2.1427 1.3393 8.2159 1.0536 1.0683 1.1523 1.1681 2.5533 1.1349 5.3874 6.8477 1.5390 1.0595 1.0598 1.1028 1.0287 1.0614 1.1022 1.1047 1.1042 1.1057 1.0439 1.1059 0.0114 0.0078 0.0049 0.0182 0.0452 0.0707 0.1360 0.1268 0.2184 0.1767 0.8151 0.1371 0.6305 0.7925 0.2101 0.3950 1.3422 1.4058 1.8831 1.8511 0.3792 2.8632 2.3339 3.6432 1.6572 0.7280 1.5555 0.6622 0.8495 1.6642 1.1010 1.4919 0.9206 4.6291 1.0125 1.1552 0.9642 3.1494 2.4260 1.6560 2.2079 1.4251 9.2667 1.2745 1.3238 1.4309 1.4774 3.2633 1.4766 7.3199 9.7962 2.3300 5.5498 5.6201 5.9407 5.5464 5.7250 6.0299 6.1917 6.4545 6.4928 7.8128 9.0383 0.3979 2.5749 0.1204 4.2067 1.9486 5.8525 0.4106 0.4579 0.8816 11.6745 1.1286 304.7912 1.3075 6.6410 0.6113 2.9673 0.6166 2.7159 1.6014 8.5037 11.3491 13.3745 0.5191 59.3513 2.8578 0.1946 0.0876 6.8604 6.8248 11.1177 0.3497 1.8383 0.0430 19.4630 0.0092 7.5339 0.0122 8.2565 57.4610 23.7178 9.5593 5.1163 54.3395 13.5975 33.3522 40.4526 4.7245 131.1610 18.1427 292.6765 203.5334 470.2530 26.2424 25.0207 11.8699 35.3625 52.1491 2.0191 46.7800 8.9622 11.5668 105.3253 42.8789 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.24 0.20 0.40 0.24 -0.20 0.40 -0.12 -0.15 -0.24 0.12 0.15 -0.24 -0.14 -0.16 -0.27 0.14 0.16 -0.27 0.00 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.34 0.06 0.04 -0.09 -0.06 -0.04 -0.09 0.07 0.02 0.09 -0.07 -0.02 0.09 -0.09 -0.04 -0.21 0.09 0.04 -0.21 0.00 0.00 0.03 0.00 0.00 0.11 -0.17 0.15 -0.45 0.00 0.00 -0.37 0.17 -0.14 -0.45 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 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