Gaussian 09 GINC-KIMIK2026 CBGUSER 000248678 EM64L-G09RevD.01 27-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 275.1127999999998 0 1 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3634.inp" -scrdir="/scratch/" chk=000248678.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 000248678 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 14 14 15 15 16 17 17 17 8 13 7 12 5 12 15 7 8 9 18 19 10 11 20 13 21 13 22 14 16 23 16 17 24 25 26 27 1.7217 1.7224 1.8267 1.7454 1.2983 1.3655 1.3736 1.4872 1.4052 1.409 1.1099 1.1126 1.3987 1.3947 1.0928 1.3947 1.0919 1.3985 1.0906 1.4087 1.3903 1.0902 1.4162 1.4878 1.0889 1.0999 1.1043 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 5 4 7 7 8 3 3 3 6 6 18 1 1 6 6 6 11 8 8 13 9 9 13 3 3 4 2 2 10 12 12 16 5 5 16 14 14 15 15 15 15 25 25 26 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 12 15 8 9 9 6 18 19 18 19 19 6 10 10 11 20 20 13 21 21 13 22 22 4 14 14 10 11 11 16 23 23 16 17 17 15 24 24 25 26 27 26 27 27 104.2792 120.9154 121.2023 122.6116 119.3786 118.0098 104.4017 110.2625 110.4123 114.6047 112.4573 104.8006 120.587 117.3979 122.0142 121.1637 119.3943 119.4417 118.0472 120.8864 121.0665 118.8969 120.6112 120.4919 118.6627 119.54 121.7969 118.9972 119.1348 121.868 117.135 121.3904 121.4745 120.3205 117.675 122.0045 118.6298 121.091 120.2792 111.4573 111.8935 111.4862 106.9276 107.8574 106.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 7 7 12 5 5 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 20 20 8 8 21 21 9 9 22 22 3 3 4 4 12 12 23 23 5 5 17 17 5 5 5 16 16 16 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 7 7 7 12 12 5 12 12 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 6 18 19 4 14 15 3 14 16 17 3 18 19 3 18 19 1 10 1 10 11 20 11 20 13 21 13 21 13 22 13 22 2 11 2 11 2 10 2 10 16 23 16 23 15 24 15 24 14 24 14 24 25 26 27 25 26 27 -171.86 64.5657 -50.7708 3.5334 -176.6921 0.0029 179.7522 -0.017 -0.0006 179.9736 -102.765 17.9559 137.514 77.2428 -162.0362 -42.4782 -0.3835 179.9593 179.6088 -0.0485 -179.8823 -0.0892 0.1252 179.9183 -179.7426 0.3035 -0.075 179.9712 -0.0758 179.8863 -179.8688 0.0932 -179.9314 0.128 0.0223 -179.9183 -179.995 -0.0545 0.0429 179.9834 -179.7395 0.3559 0.0277 -179.8769 -0.0246 -179.9589 179.8799 -0.0544 0.0121 179.9469 -179.961 -0.0262 -119.6116 0.0659 119.8038 60.3622 -179.9603 -60.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44340 LenC2= 7358 LenP2D= 22919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00811 0.00930 0.01383 0.01516 0.01600 0.01879 0.02012 0.02036 0.02078 0.02085 0.02096 0.02115 0.02122 0.02135 0.02143 0.02147 0.02236 0.02320 0.03395 0.06761 0.07320 0.07469 0.07851 0.11431 0.13508 0.15372 0.15718 0.15911 0.15982 0.16005 0.16016 0.16049 0.16081 0.16792 0.20418 0.21797 0.22368 0.22808 0.23905 0.24583 0.24822 0.25003 0.25137 0.25251 0.26324 0.27385 0.27968 0.31119 0.32727 0.32974 0.33215 0.33480 0.33694 0.33752 0.33835 0.34331 0.34561 0.34712 0.34775 0.34863 0.35014 0.38153 0.40934 0.41737 0.42359 0.42603 0.44140 0.45086 0.46049 0.46455 0.48133 0.49457 0.51136 0.54331 RFO step: Lambda=-9.13827178D-07. 1 2 3 0.00251019 0.00000270 0.00000000 0.00000146 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.45599 3.44266 3.62812 3.44381 2.60944 2.57768 2.59369 2.84349 2.67785 2.68748 2.07931 2.07782 2.66031 2.66558 2.06894 2.66074 2.06400 2.66092 2.06588 2.69257 2.64082 2.06740 2.69849 2.85382 2.06862 2.08970 2.08081 2.08966 1.76118 2.09464 2.08727 2.14532 2.09752 2.04021 1.97648 1.79188 1.83747 1.96584 1.94422 1.93892 2.08883 2.04556 2.14879 2.12537 2.05678 2.10081 2.05181 2.11349 2.11789 2.07035 2.10786 2.10498 2.08095 2.06185 2.14034 2.06895 2.08439 2.12984 2.04654 2.11067 2.12598 2.12176 2.02491 2.13651 2.07581 2.10923 2.09815 1.94201 1.91033 1.94168 1.89651 1.87478 1.89731 -1.54024 2.61846 0.58788 -0.02421 3.12643 -0.00006 -3.12849 0.00363 -0.00228 3.14152 -1.46107 0.56272 2.75486 1.69834 -2.56106 -0.36892 0.02416 -3.12154 -3.13470 0.00279 3.12145 -0.04324 -0.00338 3.11512 3.13774 -0.00530 0.00016 3.14030 0.00103 -3.14064 -3.11690 0.02461 3.13921 -0.00272 -0.00092 3.14033 -3.13978 0.00215 0.00189 -3.13937 3.12755 -0.01232 -0.00467 3.13865 0.00223 -3.14039 -3.14110 -0.00054 0.00111 -3.13946 3.14035 -0.00022 -2.09533 0.00098 2.09807 1.04850 -3.13838 -1.04129 -0.00013 -0.00002 -0.00017 -0.00007 0.00030 -0.00010 -0.00012 0.00009 0.00011 -0.00009 -0.00002 0.00004 0.00008 0.00002 0.00002 0.00004 0.00004 0.00004 0.00000 0.00010 -0.00003 0.00001 0.00004 0.00008 0.00001 0.00001 -0.00001 0.00002 -0.00019 -0.00004 0.00002 0.00005 -0.00006 0.00001 0.00003 0.00006 -0.00011 -0.00002 0.00005 0.00000 0.00005 0.00006 -0.00011 0.00008 0.00002 -0.00010 0.00012 -0.00004 -0.00008 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00006 0.00004 -0.00009 0.00004 -0.00004 0.00000 -0.00001 0.00008 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00004 0.00005 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00043 -0.00017 -0.00010 -0.00058 0.00081 0.00009 -0.00047 -0.00012 0.00023 -0.00008 -0.00010 0.00016 0.00009 0.00004 -0.00007 0.00013 0.00002 -0.00020 0.00003 0.00017 -0.00024 0.00002 0.00027 0.00000 0.00002 0.00001 0.00002 0.00002 0.00015 -0.00001 -0.00022 0.00023 -0.00035 0.00012 0.00020 0.00104 -0.00083 -0.00029 -0.00006 -0.00002 0.00023 0.00011 -0.00034 0.00003 0.00024 -0.00026 0.00025 0.00011 -0.00035 0.00004 0.00011 -0.00016 -0.00010 0.00019 -0.00007 0.00003 0.00008 -0.00010 0.00007 -0.00024 0.00017 0.00024 0.00021 -0.00045 -0.00002 0.00019 -0.00017 -0.00013 0.00023 0.00004 -0.00007 0.00005 -0.00012 0.00015 -0.00027 -0.00036 -0.00001 -0.00208 -0.00026 -0.00012 0.00205 -0.00135 -0.00132 0.00083 0.00210 0.00179 0.00068 0.00195 0.00164 -0.00032 -0.00008 -0.00018 0.00006 0.00022 0.00065 0.00007 0.00051 0.00002 0.00016 -0.00021 -0.00007 -0.00005 -0.00002 -0.00050 -0.00047 0.00004 0.00024 -0.00010 0.00010 0.00009 -0.00011 0.00006 -0.00014 0.00001 -0.00092 -0.00213 -0.00306 0.00049 0.00003 0.00143 0.00097 0.00120 0.00166 0.00117 0.00163 -0.00027 -0.00029 -0.00026 -0.00024 -0.00026 -0.00023 -0.00034 -0.00002 -0.00065 0.00003 0.00034 -0.00033 -0.00014 0.00042 0.00000 -0.00017 0.00006 0.00001 0.00004 0.00004 0.00007 0.00002 0.00011 0.00022 0.00000 0.00022 -0.00003 0.00002 0.00003 0.00025 -0.00001 0.00001 -0.00005 0.00003 -0.00062 -0.00017 0.00026 -0.00018 0.00024 -0.00005 0.00005 -0.00029 -0.00044 0.00028 0.00032 -0.00002 -0.00010 0.00029 -0.00019 0.00027 0.00011 -0.00038 0.00035 -0.00017 -0.00018 -0.00010 0.00001 0.00009 0.00015 -0.00013 -0.00001 0.00015 0.00013 -0.00028 0.00011 -0.00012 0.00002 -0.00016 0.00033 -0.00016 -0.00002 0.00011 -0.00009 -0.00016 -0.00009 0.00022 0.00012 -0.00006 -0.00002 0.00117 0.00099 0.00130 -0.00041 -0.00035 0.00014 0.00034 0.00028 -0.00059 0.00061 0.00097 0.00083 0.00127 0.00038 0.00024 0.00069 -0.00034 -0.00064 0.00023 -0.00007 0.00036 0.00003 -0.00019 -0.00052 -0.00005 -0.00007 0.00025 0.00023 0.00026 -0.00023 0.00060 0.00010 0.00042 -0.00017 0.00044 -0.00015 -0.00068 -0.00008 -0.00018 0.00041 -0.00030 -0.00038 -0.00024 -0.00032 -0.00020 -0.00057 -0.00011 -0.00049 0.00062 0.00099 -0.00066 -0.00029 -0.00056 -0.00057 -0.00052 0.00066 0.00064 0.00069 -0.00077 -0.00019 -0.00075 -0.00055 0.00114 -0.00024 -0.00061 0.00030 0.00023 -0.00025 -0.00004 0.00016 0.00013 0.00008 -0.00001 0.00015 0.00013 0.00003 0.00002 0.00039 -0.00028 0.00004 0.00030 0.00024 0.00000 0.00002 -0.00002 0.00006 -0.00047 -0.00019 0.00004 0.00005 -0.00011 0.00007 0.00026 0.00075 -0.00127 -0.00001 0.00026 -0.00004 0.00012 0.00040 -0.00053 0.00030 0.00035 -0.00064 0.00060 -0.00007 -0.00053 -0.00006 0.00012 -0.00007 0.00004 0.00005 -0.00008 0.00017 0.00021 -0.00038 0.00018 -0.00037 0.00019 0.00007 0.00053 -0.00061 -0.00004 0.00030 -0.00026 -0.00029 0.00014 0.00025 0.00005 -0.00001 -0.00014 0.00133 0.00072 0.00094 -0.00042 -0.00243 -0.00012 0.00022 0.00232 -0.00194 -0.00071 0.00180 0.00292 0.00307 0.00106 0.00219 0.00233 -0.00066 -0.00072 0.00005 -0.00001 0.00058 0.00068 -0.00012 -0.00002 -0.00003 0.00009 0.00003 0.00016 0.00021 -0.00025 0.00010 -0.00037 0.00046 0.00007 0.00034 -0.00005 -0.00059 -0.00019 -0.00012 0.00027 -0.00029 -0.00130 -0.00237 -0.00338 0.00030 -0.00054 0.00132 0.00048 0.00182 0.00265 0.00051 0.00134 -0.00082 -0.00086 -0.00078 0.00042 0.00038 0.00046 3.45522 3.44247 3.62737 3.44326 2.61058 2.57744 2.59308 2.84380 2.67808 2.68722 2.07926 2.07798 2.66044 2.66566 2.06893 2.66089 2.06413 2.66095 2.06590 2.69296 2.64054 2.06744 2.69879 2.85407 2.06862 2.08972 2.08079 2.08972 1.76071 2.09445 2.08731 2.14538 2.09741 2.04028 1.97674 1.79263 1.83620 1.96583 1.94448 1.93889 2.08895 2.04597 2.14826 2.12567 2.05713 2.10016 2.05241 2.11342 2.11735 2.07029 2.10799 2.10491 2.08099 2.06190 2.14026 2.06912 2.08460 2.12946 2.04672 2.11030 2.12617 2.12183 2.02544 2.13590 2.07577 2.10953 2.09788 1.94172 1.91047 1.94194 1.89656 1.87476 1.89717 -1.53891 2.61919 0.58882 -0.02463 3.12400 -0.00018 -3.12827 0.00595 -0.00422 3.14081 -1.45927 0.56565 2.75793 1.69940 -2.55887 -0.36659 0.02350 -3.12226 -3.13465 0.00278 3.12202 -0.04256 -0.00350 3.11511 3.13772 -0.00521 0.00019 3.14045 0.00125 -3.14089 -3.11680 0.02425 3.13967 -0.00265 -0.00059 3.14028 -3.14037 0.00196 0.00177 -3.13909 3.12726 -0.01362 -0.00704 3.13526 0.00253 -3.14093 -3.13978 -0.00006 0.00293 -3.13681 3.14086 0.00112 -2.09615 0.00012 2.09728 1.04891 -3.13800 -1.04083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000056 0.008164 0.002512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368408e-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 R25 R26 R27 R28 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 14 14 15 15 16 17 17 17 8 13 7 12 5 12 15 7 8 9 18 19 10 11 20 13 21 13 22 14 16 23 16 17 24 25 26 27 1.8288 1.8218 1.9199 1.8224 1.3809 1.364 1.3725 1.5047 1.4171 1.4222 1.1003 1.0995 1.4078 1.4106 1.0948 1.408 1.0922 1.4081 1.0932 1.4248 1.3975 1.094 1.428 1.5102 1.0947 1.1058 1.1011 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 5 4 7 7 8 3 3 3 6 6 18 1 1 6 6 6 11 8 8 13 9 9 13 3 3 4 2 2 10 12 12 16 5 5 16 14 14 15 15 15 15 25 25 26 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 12 15 8 9 9 6 18 19 18 19 19 6 10 10 11 20 20 13 21 21 13 22 22 4 14 14 10 11 11 16 23 23 16 17 17 15 24 24 25 26 27 26 27 27 100.9081 120.0141 119.5916 122.918 120.1791 116.8955 113.2441 102.6669 105.2793 112.6343 111.3956 111.0921 119.6809 117.2021 123.1166 121.7746 117.8447 120.3674 117.5599 121.094 121.346 118.6221 120.7716 120.6063 119.2297 118.1354 122.6327 118.5423 119.4268 122.0309 117.2581 120.9323 121.8096 121.5679 116.0187 122.4133 118.935 120.8498 120.2151 111.2688 109.4537 111.2502 108.6621 107.4169 108.7078 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 12 7 7 12 5 5 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 20 20 8 8 21 21 9 9 22 22 3 3 4 4 12 12 23 23 5 5 17 17 5 5 5 16 16 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 12 12 5 12 12 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 6 18 19 4 14 15 3 14 16 17 3 18 19 3 18 19 1 10 1 10 11 20 11 20 13 21 13 21 13 22 13 22 2 11 2 11 2 10 2 10 16 23 16 23 15 24 15 24 14 24 14 24 25 26 27 25 26 -88.2492 150.027 33.683 -1.3869 179.1314 -0.0036 -179.2495 0.2078 -0.1309 179.9959 -83.7129 32.2417 157.8419 97.3076 -146.7378 -21.1376 1.3842 -178.8508 -179.605 0.16 178.8457 -2.4772 -0.1937 178.4834 179.7795 -0.3038 0.009 179.9258 0.0591 -179.9455 -178.5851 1.4102 179.8635 -0.1556 -0.053 179.9279 -179.8964 0.123 0.1083 -179.8724 179.1952 -0.7059 -0.2677 179.8312 0.128 -179.931 -179.9718 -0.0308 0.0636 -179.8777 179.9287 -0.0126 -120.0535 0.0559 120.2104 60.0745 -179.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1127999999998 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352411 0.000000 4.048287 6.692689 0.000000 5.417585 8.847381 2.682717 0.000000 6.563423 10.133441 3.902855 1.298255 0.000000 2.720508 4.522109 2.626765 4.364816 5.647540 0.000000 3.091377 6.008971 1.826661 2.909064 4.181816 1.487226 0.000000 1.721717 3.981117 3.569426 5.373310 6.638295 1.405223 2.537546 0.000000 4.011620 3.987803 3.257297 5.060582 6.309109 1.409022 2.500646 2.412405 0.000000 2.671536 2.690862 4.711474 6.703292 7.982138 2.452560 3.826193 1.398726 2.809037 0.000000 4.512385 2.695874 4.467664 6.444884 7.700412 2.442243 3.791962 2.791101 1.394731 2.441390 0.000000 5.230185 8.374443 1.745357 1.365457 2.317645 4.081819 2.820579 5.066952 4.710366 6.321436 6.028080 0.000000 3.964712 1.722379 5.053883 7.134470 8.420591 2.799733 4.286667 2.395016 2.405429 1.394687 1.398471 6.704408 0.000000 6.339168 9.374160 2.730420 2.424051 2.775987 5.302799 4.162016 6.228624 5.830790 7.418901 7.076806 1.408716 7.765404 0.000000 7.487919 11.007010 4.455971 2.328059 1.373579 6.597300 5.181126 7.579529 7.202372 8.900865 8.571413 2.711390 9.315159 2.413571 0.000000 7.405053 10.675380 4.002947 2.763362 2.419980 6.467064 5.190125 7.417291 7.010693 8.666029 8.309602 2.388305 9.037367 1.390313 1.416171 0.000000 8.809172 12.447450 5.940399 3.658892 2.449202 8.007239 6.563693 8.982926 8.604506 10.322708 9.984899 4.197292 10.748622 3.795001 1.487798 2.540161 0.000000 2.629878 6.566356 2.443939 2.908210 4.070663 2.195051 1.109899 2.733660 3.443216 4.122463 4.621130 3.067575 4.868515 4.399424 5.137681 5.290592 6.443102 0.000000 4.019249 6.502809 2.447905 2.664951 3.827494 2.171153 1.112607 3.373430 2.735070 4.555061 4.090089 2.952027 4.812203 4.331156 4.951943 5.175660 6.242418 1.760876 0.000000 4.884815 4.849248 3.221870 4.731756 5.899939 2.165859 2.696985 3.405226 1.092769 3.901800 2.153542 4.422956 3.396295 5.486424 6.748324 6.584209 8.105662 3.761324 2.569887 0.000000 2.814396 2.850904 5.565116 7.530989 8.790928 3.441439 4.707910 2.171803 3.900947 1.091911 3.431919 7.151225 2.170052 8.215432 9.702170 9.458503 11.112000 4.822687 5.492670 4.993709 0.000000 5.602834 2.846987 5.201982 7.127468 8.341598 3.431651 4.664194 3.881671 2.164201 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71868 -100.71576 -88.10306 -14.03389 -14.03289 -9.97603 -9.97404 -9.97255 -9.95443 -9.94087 -9.93961 -9.93795 -9.93721 -9.93098 -9.92819 -9.92589 -9.89912 -9.19995 -9.19695 -7.70732 -7.02523 -7.02228 -7.01186 -7.01118 -7.00886 -7.00819 -5.73068 -5.72420 -5.71677 -0.96819 -0.85476 -0.82899 -0.79970 -0.77575 -0.77131 -0.73876 -0.69620 -0.68537 -0.65481 -0.62418 -0.59238 -0.57830 -0.56995 -0.54061 -0.48442 -0.47368 -0.46902 -0.46285 -0.43400 -0.42363 -0.41252 -0.40654 -0.40346 -0.39113 -0.38022 -0.37769 -0.37178 -0.36752 -0.34610 -0.34235 -0.33765 -0.33527 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22404 0.97454 1.00938 1.08968 0.92584 1.80180 1.78489 1.80228 0.22686 0.22814 0.22739 0.91711 0.70324 0.91715 0.90266 0.56176 0.95158 0.74381 1.22405 0.97434 1.00997 1.08806 0.92447 1.78433 1.80307 1.80157 0.22819 0.22685 0.22759 0.69618 0.93261 0.90668 0.54474 0.93752 0.94421 0.74104 1.22735 0.97771 1.00735 1.08195 0.83466 1.79048 1.80922 1.79739 0.21159 0.20912 0.21074 0.60610 0.83908 0.69173 0.27715 0.87031 0.53352 1.15983 0.83009 0.89649 0.77521 0.99711 0.86297 1.04076 0.04935 0.27382 0.14758 1.15993 0.83003 0.90764 0.78962 0.87831 0.83328 1.16255 -0.03386 0.26512 0.30463 1.17431 0.81393 0.74866 0.35467 0.89700 0.91182 0.80702 -0.18154 -0.27213 0.18552 1.17422 0.81410 0.71384 0.85288 0.86413 0.97659 0.85350 0.05815 0.36231 0.13104 1.17436 0.81383 0.74710 0.69372 0.94153 0.81275 0.84392 0.09397 -0.02220 0.25503 1.17438 0.81400 0.75561 0.53554 0.92595 0.92919 0.76504 0.06895 0.10495 0.23000 1.17432 0.81401 0.74952 0.50195 0.91052 0.92851 0.80081 0.05754 0.05928 0.20905 1.17434 0.81407 0.75206 0.50409 0.91280 0.93606 0.78645 0.00772 0.12632 0.21496 1.17433 0.81405 0.76240 0.58029 0.90708 0.80609 0.89617 0.03251 0.24959 0.07811 1.17438 0.81398 0.75535 0.61192 0.80427 0.96064 0.83338 -0.05350 -0.00139 0.23644 1.17435 0.81412 0.75743 0.48112 0.92099 0.76573 0.94175 -0.06421 0.21117 0.15025 1.17441 0.81408 0.77292 0.33816 0.90693 0.76742 0.88806 -0.09090 0.21836 0.05297 1.17438 0.81409 0.75938 0.49748 0.94064 0.75267 0.92878 0.07783 0.22284 0.09148 1.17415 0.81432 0.72482 0.71533 0.88049 0.92843 0.94465 0.14669 0.20300 0.24946 0.50066 0.19370 0.49923 0.19610 0.51463 0.22850 0.50861 0.21199 0.51291 0.22759 0.51343 0.22970 0.51563 0.23286 0.50903 0.25784 0.50437 0.23422 0.50914 0.25839 -2.4782 -1.5743 2.1106 3.6159 -105.8957 -117.0945 -122.5440 2.1892 -11.7798 0.7220 9.2824 -1.9164 -7.3660 2.1892 -11.7798 0.7220 -320.0197 -43.7813 -0.8481 -32.9424 -12.4815 31.6487 -53.9542 -14.4301 -8.9142 5.1328 -9355.6698 -960.0568 -493.1465 88.4491 -213.6255 -84.3032 58.0493 -159.2040 42.9120 -1772.0920 -1765.3449 -257.8742 23.5765 -29.4728 2.9793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1127999999998 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540099 0.000000 3.821795 7.161657 0.000000 5.825552 7.194749 2.758524 0.000000 7.164391 7.891553 4.053727 1.380858 0.000000 2.814106 4.655854 2.868879 3.490968 4.707617 0.000000 3.157393 6.160233 1.919918 2.935445 4.286407 1.504712 0.000000 1.828830 4.086210 3.641894 4.815886 6.035927 1.417058 2.567045 0.000000 4.118312 4.105344 3.746943 3.291127 4.203396 1.422152 2.537357 2.419472 0.000000 2.771332 2.784342 4.886204 5.736272 6.810287 2.483885 3.871345 1.407774 2.830928 0.000000 4.635154 2.796836 4.962183 4.502691 5.218379 2.474849 3.844898 2.806698 1.410563 2.463389 0.000000 5.408355 7.537663 1.822388 1.364050 2.377344 3.624108 2.886414 4.737180 3.848348 5.773803 5.052364 0.000000 4.080050 1.821778 5.410365 5.575254 6.431981 2.834090 4.338497 2.408004 2.423912 1.408003 1.408101 5.876679 0.000000 6.472072 8.540994 2.792881 2.446825 2.823130 4.936221 4.246840 5.926383 5.112288 6.892860 6.190834 1.424845 6.981523 0.000000 7.987479 8.819104 4.563243 2.379577 1.372520 5.743047 5.266172 6.983472 5.333409 7.755370 6.278080 2.740972 7.418274 2.433716 0.000000 7.708761 9.139110 4.082820 2.802014 2.444385 5.864606 5.276426 6.961022 5.743351 7.815678 6.730509 2.409767 7.686810 1.397460 1.427979 0.000000 9.427397 9.738553 6.070588 3.731499 2.446003 7.057349 6.665159 8.316439 6.459568 8.982972 7.260876 4.248974 8.484324 3.837777 1.510178 2.575195 0.000000 2.757350 6.664520 2.413146 3.917918 5.266361 2.179271 1.100321 2.771892 3.408328 4.151967 4.603883 3.736745 4.872645 5.012937 6.211530 6.131251 7.624147 0.000000 4.206180 6.624968 2.451055 2.406128 3.642595 2.163391 1.099534 3.446644 2.660824 4.625730 4.057458 2.773816 4.834966 4.179040 4.752465 4.996090 6.058623 1.813959 0.000000 4.975432 4.975944 3.787215 2.544192 3.277887 2.162331 2.710879 3.407141 1.094835 3.925481 2.179405 3.428253 3.422952 4.680166 4.505180 5.114353 5.547466 3.695967 2.405061 0.000000 2.891706 2.923867 5.650366 6.759589 7.857054 3.470497 4.748653 2.182416 3.923143 1.092221 3.454984 6.689421 2.185272 7.747209 8.754977 8.728763 10.000363 4.864725 5.584499 5.017657 0.000000 5.728261 2.931775 5.774666 4.842434 5.288420 3.465090 4.719006 3.899903 2.182360 3.450862 1.093218 5.571115 2.178385 6.624867 6.332110 6.956497 7.116836 5.545578 4.749000 2.523471 4.355257 0.000000 6.487141 8.999004 2.924067 3.430689 3.916766 5.403962 4.681255 6.207004 5.782934 7.199720 6.828388 2.197633 7.451805 1.094019 3.442688 2.182081 4.750422 5.298279 4.809714 5.505380 7.949028 7.354854 0.000000 8.598762 10.012748 4.964673 3.896340 3.427925 6.888384 6.304590 7.922844 6.777735 8.747845 7.704218 3.418694 8.624005 2.172570 2.193337 1.094664 2.807693 7.122475 6.065343 6.171867 9.622335 7.896262 2.535468 0.000000 10.112498 10.775870 6.575127 4.394191 3.189583 7.841585 7.280241 9.122860 7.353939 9.883165 8.244418 4.782347 9.460692 4.212656 2.171413 2.905275 1.105821 8.163082 6.632863 6.426984 10.898178 8.147040 5.017395 2.878973 0.000000 9.607007 9.542812 6.468618 3.867387 2.486646 7.059815 6.753971 8.365766 6.304570 8.966598 7.040619 4.690351 8.348530 4.578237 2.144930 3.466461 1.101117 7.727676 6.037222 5.310992 10.018425 6.778821 5.578180 3.862294 1.792917 0.000000 9.842947 9.794410 6.580671 4.394699 3.190315 7.517283 7.278651 8.686926 6.857646 9.236135 7.504251 4.782225 8.675522 4.209984 2.171165 2.902310 1.105802 8.280092 6.782989 6.026485 10.215614 7.292624 5.013768 2.873980 1.782602 1.793415 0.000000 0.5062359 0.1775697 0.1397915 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44340 LenC2= 7598 LenP2D= 23685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 205 205 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1889.59492522902 -1889.65682055769 -0.061895328673 -1889.84247969067 -0.185659132982 -1889.83715640761 0.005323283059 -1889.87191744943 -0.034761041815 -1889.88109179019 -0.009174340762 -1889.88123175451 -0.000139964315 -1889.88127070704 -0.000038952536 -1889.88127458327 -0.000003876227 -1889.88139015946 -0.000115576193 -1889.88139015655 0.000000002910 -1889.88139018551 -0.000000028961 -1889.88139050063 -0.000000315119 -1889.88139051659 -0.000000015961 -1889.88139051752 -0.000000000930 -1889.88139051761 -0.000000000081 -1889.88139051761 -0.000000000009 -1889.88139051761 0.000000000005 -1889.88139052 18 1.884495405130e+03 -7.280408098448e+03 2.096775265721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74991764e-01 -6.19364789e-01 8.30392593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015024616 0.044827679 -0.000297589 0.044457837 -0.007710599 0.008959605 0.011794154 -0.006014117 0.030789671 0.055781543 0.001557923 0.004683451 -0.055807629 0.002515253 -0.024696494 0.003697131 -0.000097533 -0.007212433 -0.007107079 0.007081271 -0.031308201 0.010522573 -0.027948583 0.000603530 -0.003014978 -0.003518467 -0.001275733 0.003244112 0.003336487 0.000940578 0.000629286 -0.009352332 -0.000272561 -0.015877014 0.000267099 -0.001693631 -0.023610922 0.003869165 -0.004607817 0.002066531 -0.001586043 0.007854936 0.003415222 -0.000769655 0.004029637 -0.006471039 -0.000188731 -0.000873271 -0.009995104 0.001715570 -0.010594121 0.002784585 -0.004287153 0.005102913 0.000956406 0.000215760 0.007612613 -0.001834829 -0.000477640 -0.000330720 0.000419807 0.000549583 0.000056451 0.001436192 -0.001686552 0.000063976 0.001091882 -0.000366987 0.002620595 -0.002676168 -0.000548523 0.002932192 -0.002645507 0.001894758 0.003263872 0.004276865 -0.000108558 0.001297402 -0.002509239 -0.003169074 0.002351149 0.055807629 0.014021516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1889.90672945779 -1889.90680758567 -0.000078127884 -1889.90680363611 0.000003949556 -1889.90680869217 -0.000005056058 -1889.90680875475 -0.000000062578 -1889.90680880699 -0.000000052243 -1889.90680881016 -0.000000003165 -1889.90680881031 -0.000000000156 -1889.90680881034 -0.000000000025 -1889.90680881035 -0.000000000013 -1889.90680881 10 1.883425871082e+03 -7.295247339010e+03 2.104984018274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713731 -100.709972 -88.106415 -14.043919 -14.043433 -9.984913 -9.981580 -9.979906 -9.965684 -9.950346 -9.947551 -9.943449 -9.942632 -9.935596 -9.928093 -9.924894 -9.907440 -9.192707 -9.188967 -7.707402 -7.018380 -7.014793 -7.004810 -7.004420 -7.000996 -7.000595 -5.730650 -5.725406 -5.717002 -0.943363 -0.832309 -0.798443 -0.792081 -0.767392 -0.760933 -0.729426 -0.691906 -0.681727 -0.659360 -0.625341 -0.594170 -0.570258 -0.565380 -0.537156 -0.484926 -0.472495 -0.461725 -0.452478 -0.422428 -0.417086 -0.409389 -0.400749 -0.396333 -0.392394 -0.379544 -0.376162 -0.369919 -0.357814 -0.350172 -0.345003 -0.334616 -0.318647 -0.312458 -0.292264 -0.282661 -0.280201 -0.280079 -0.274561 -0.265605 -0.238573 -0.226875 -0.209105 -0.199378 -0.098826 -0.070722 -0.067341 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26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97479 1.00992 1.08974 0.92994 1.80209 1.78733 1.79800 0.22735 0.22855 0.22800 0.91488 0.72640 0.85937 0.94409 0.67611 0.88648 0.74384 1.22402 0.97462 1.01037 1.08908 0.92789 1.79364 1.79117 1.80267 0.22807 0.22821 0.22766 0.80678 0.77589 0.91858 0.78970 0.74075 0.97412 0.74108 1.22729 0.97860 1.00699 1.08430 0.86724 1.79308 1.80279 1.79862 0.21172 0.21029 0.21101 0.63128 0.75409 0.69974 0.42833 0.70543 0.61718 1.15997 0.83001 0.89848 0.82073 1.00352 0.85256 0.99260 0.23123 0.15141 0.15551 1.16011 0.82988 0.91713 0.81772 0.85484 0.86951 1.08617 0.06362 0.21129 0.30256 1.17438 0.81399 0.75720 0.33029 0.86422 0.90205 0.82339 -0.19516 -0.14879 0.03585 1.17431 0.81411 0.71427 0.88860 0.87304 0.93296 0.84573 0.17875 0.23781 0.20653 1.17451 0.81383 0.74538 0.72497 0.92047 0.78170 0.82544 0.08334 0.05258 0.15979 1.17441 0.81401 0.75850 0.55862 0.91914 0.88199 0.80314 0.17978 0.03004 0.22130 1.17434 0.81405 0.75189 0.51301 0.91739 0.87460 0.83760 0.17325 -0.03531 0.18978 1.17437 0.81409 0.75332 0.51836 0.86907 0.93354 0.81816 -0.00657 0.17965 0.17769 1.17443 0.81408 0.75930 0.59566 0.86946 0.81901 0.86891 0.10956 0.14994 0.08193 1.17451 0.81399 0.75216 0.64747 0.84272 0.82400 0.86349 0.02257 -0.01342 0.16422 1.17439 0.81412 0.75970 0.49394 0.87006 0.82870 0.91220 -0.03451 0.15247 0.16572 1.17446 0.81407 0.77434 0.35454 0.85180 0.82495 0.86779 -0.00671 0.10673 0.07514 1.17441 0.81410 0.75990 0.50603 0.90001 0.81450 0.89385 0.16185 0.12449 0.09904 1.17418 0.81433 0.72495 0.72122 0.90089 0.90002 0.93830 0.18125 0.17613 0.23136 0.50615 0.19783 0.50212 0.18201 0.50710 0.19706 0.50705 0.21167 0.51051 0.22865 0.51098 0.23138 0.51253 0.23794 0.50640 0.26071 0.50533 0.23399 0.50643 0.26086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S N N C C C C C C C C C C C C H H H H H H H H H H -0.050887 -0.047052 0.230954 -0.096020 -0.112837 0.642576 -0.866117 -0.282004 -0.340939 -0.210614 -0.231685 -0.242269 -0.091703 -0.136780 0.162881 -0.248178 -0.762632 0.296021 0.315870 0.295835 0.281284 0.260838 0.257642 0.249533 0.232897 0.260682 0.232704 0.00000 -1.65048490e+00 -1.15358506e-01 4.63482340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1951 -0.2932 1.1781 4.3672 -105.5385 -121.4828 -120.8143 5.9891 -8.2889 -0.7812 10.4067 -5.5376 -4.8691 5.9891 -8.2889 -0.7812 -247.8880 -44.6398 -45.1317 -55.8959 -22.3816 20.0279 -46.9402 -12.5415 -30.3649 -3.7752 -6541.4449 -2049.2519 -654.0969 290.8358 -112.5858 143.2501 -284.6340 -128.4338 -275.9444 -1565.1794 -1254.0292 -445.9513 -86.5095 -40.6225 16.6742 0 -1889.9068088 4.59E-9 1.051E-4 7.7371435,-4.1170723,-3.6200712,4.4527446,-6.1626262,-0.580808 C01 [X(C12H10Cl2N2S1)] -1.6504849 -0.1153585 0.4634823 @ -0.000027107 -0.000115749 -0.000056928 -0.000020016 0.000004669 -0.000006680 0.000026376 -0.000065822 -0.000126763 0.000279133 0.000181428 0.000192463 -0.000288539 -0.000206363 0.000057754 0.000009147 -0.000171635 -0.000138519 -0.000086074 0.000087366 0.000182463 0.000117258 0.000291051 0.000201856 0.000035230 0.000187336 0.000124435 -0.000164148 -0.000039152 -0.000101864 -0.000090859 -0.000002776 -0.000071870 0.000083710 0.000144842 -0.000197268 0.000176145 -0.000130173 0.000019894 -0.000125245 -0.000086129 0.000013814 0.000136183 0.000061847 -0.000189161 0.000017524 0.000054262 0.000072316 -0.000057361 -0.000040058 0.000002004 0.000019793 -0.000031655 -0.000044038 -0.000108372 0.000010919 0.000034444 0.000004089 -0.000048514 -0.000033663 0.000041711 -0.000016530 0.000011413 0.000006161 -0.000007721 -0.000002039 0.000039083 -0.000022979 0.000029880 -0.000000886 -0.000035593 0.000001261 -0.000007156 0.000015724 0.000014860 0.000000885 0.000003792 0.000012471 -0.000016663 -0.000022387 -0.000002535 275.1127999999998 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000248678 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.1127999999998 0 1 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5751.inp" -scrdir="/scratch/" chk=000248678-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 000248678 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000112 0.050891 0.017703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.212905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.9306586545 214 484 214 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1127999999998 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540099 0.000000 3.821795 7.161658 0.000000 5.825551 7.194750 2.758523 0.000000 7.164391 7.891553 4.053727 1.380858 0.000000 2.814106 4.655854 2.868879 3.490968 4.707617 0.000000 3.157393 6.160234 1.919918 2.935445 4.286407 1.504713 0.000000 1.828830 4.086210 3.641894 4.815885 6.035926 1.417058 2.567045 0.000000 4.118311 4.105344 3.746943 3.291127 4.203395 1.422152 2.537357 2.419472 0.000000 2.771332 2.784342 4.886204 5.736272 6.810286 2.483884 3.871346 1.407774 2.830927 0.000000 4.635153 2.796836 4.962183 4.502691 5.218379 2.474848 3.844899 2.806698 1.410564 2.463388 0.000000 5.408355 7.537664 1.822388 1.364050 2.377343 3.624109 2.886414 4.737181 3.848348 5.773803 5.052364 0.000000 4.080050 1.821778 5.410365 5.575254 6.431981 2.834089 4.338498 2.408005 2.423913 1.408003 1.408100 5.876679 0.000000 6.472072 8.540994 2.792881 2.446824 2.823130 4.936222 4.246840 5.926383 5.112287 6.892859 6.190833 1.424844 6.981523 0.000000 7.987479 8.819104 4.563243 2.379577 1.372521 5.743047 5.266172 6.983472 5.333409 7.755370 6.278080 2.740971 7.418274 2.433716 0.000000 7.708761 9.139109 4.082819 2.802013 2.444385 5.864606 5.276425 6.961021 5.743350 7.815678 6.730509 2.409766 7.686810 1.397459 1.427979 0.000000 9.427397 9.738553 6.070588 3.731500 2.446004 7.057349 6.665160 8.316439 6.459568 8.982972 7.260877 4.248973 8.484324 3.837777 1.510179 2.575196 0.000000 2.757349 6.664520 2.413146 3.917918 5.266361 2.179270 1.100321 2.771891 3.408327 4.151967 4.603882 3.736746 4.872644 5.012937 6.211530 6.131251 7.624148 0.000000 4.206180 6.624968 2.451054 2.406127 3.642595 2.163392 1.099534 3.446644 2.660823 4.625730 4.057458 2.773816 4.834966 4.179039 4.752465 4.996089 6.058622 1.813960 0.000000 4.975432 4.975944 3.787215 2.544192 3.277887 2.162332 2.710880 3.407141 1.094835 3.925480 2.179405 3.428253 3.422952 4.680166 4.505180 5.114352 5.547466 3.695967 2.405062 0.000000 2.891707 2.923867 5.650366 6.759589 7.857053 3.470497 4.748653 2.182417 3.923143 1.092221 3.454984 6.689421 2.185272 7.747209 8.754977 8.728762 10.000364 4.864725 5.584500 5.017657 0.000000 5.728261 2.931775 5.774666 4.842435 5.288420 3.465090 4.719007 3.899904 2.182361 3.450862 1.093218 5.571116 2.178385 6.624867 6.332110 6.956497 7.116837 5.545579 4.749000 2.523471 4.355257 0.000000 6.487140 8.999004 2.924067 3.430689 3.916766 5.403962 4.681254 6.207004 5.782933 7.199719 6.828388 2.197633 7.451805 1.094020 3.442688 2.182081 4.750423 5.298278 4.809713 5.505380 7.949027 7.354855 0.000000 8.598762 10.012748 4.964672 3.896340 3.427926 6.888384 6.304589 7.922844 6.777734 8.747844 7.704218 3.418693 8.624004 2.172570 2.193336 1.094664 2.807693 7.122475 6.065343 6.171866 9.622335 7.896262 2.535468 0.000000 10.112498 10.775870 6.575126 4.394191 3.189584 7.841585 7.280241 9.122859 7.353938 9.883164 8.244419 4.782346 9.460691 4.212656 2.171413 2.905275 1.105820 8.163082 6.632863 6.426984 10.898178 8.147040 5.017395 2.878973 0.000000 9.607007 9.542812 6.468618 3.867387 2.486646 7.059816 6.753972 8.365766 6.304570 8.966597 7.040619 4.690351 8.348530 4.578237 2.144931 3.466461 1.101117 7.727677 6.037222 5.310992 10.018425 6.778821 5.578181 3.862294 1.792918 0.000000 9.842947 9.794411 6.580671 4.394699 3.190316 7.517284 7.278651 8.686927 6.857646 9.236135 7.504251 4.782224 8.675522 4.209984 2.171165 2.902310 1.105802 8.280092 6.782989 6.026485 10.215614 7.292625 5.013768 2.873981 1.782601 1.793415 0.000000 C12H10Cl2N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1127999999998 AuxInfo=1/0/N:17,16,9,11,14,10,7,15,6,13,8,12,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:27ClClSN2N2C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;;s3s6;s1s6;s6;s8;s9;s3s4;s2s10s11;s12;s5;s14s15;s15;s7;s7;s9;s10;s11;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5062359 0.1775697 0.1397915 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= 9045 NPrTT= 44340 LenC2= 7598 LenP2D= 23685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1889.63967839507 -1889.67530763993 -0.035629244855 -1889.86671317015 -0.191405530220 -1889.87343835778 -0.006725187629 -1889.90546168765 -0.032023329875 -1889.90669333383 -0.001231646176 -1889.90672755109 -0.000034217262 -1889.90676988417 -0.000042333083 -1889.90677136653 -0.000001482358 -1889.90681413096 -0.000042764425 -1889.90681430684 -0.000000175888 -1889.90681408424 0.000000222602 -1889.90681493644 -0.000000852203 -1889.90681496557 -0.000000029127 -1889.90681496685 -0.000000001281 -1889.90681496704 -0.000000000191 -1889.90681496708 -0.000000000041 -1889.90681496709 -0.000000000002 -1889.90681497 18 1.883425736298e+03 -7.295247389422e+03 2.104984179503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603882. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.23D-14 1.19D-09 XBig12= 4.47D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 1.33D+02 1.40D+00. 81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 7.84D-01 8.90D-02. 81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 6.42D-04 2.57D-03. 70 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 1.58D-07 3.33D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 1.51D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 2.58D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.183 -14.057 199.237 0.154 -10.574 107.936 400.890 -39.785 421.028 4.058 -48.907 217.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1593.400S 2018-01-27T06:25:23.000+01:00 -100.71374 -100.70996 -88.10643 -14.04392 -14.04344 -9.98492 -9.98157 -9.97990 -9.96568 -9.95034 -9.94755 -9.94346 -9.94263 -9.93559 -9.92809 -9.92489 -9.90744 -9.19271 -9.18896 -7.70741 -7.01838 -7.01478 -7.00482 -7.00442 -7.00099 -7.00058 -5.73066 -5.72541 -5.71701 -0.94336 -0.83231 -0.79844 -0.79208 -0.76739 -0.76093 -0.72943 -0.69190 -0.68172 -0.65936 -0.62534 -0.59417 -0.57025 -0.56538 -0.53715 -0.48493 -0.47249 -0.46172 -0.45248 -0.42242 -0.41708 -0.40939 -0.40075 -0.39633 -0.39239 -0.37954 -0.37616 -0.36992 -0.35781 -0.35017 -0.34500 -0.33461 -0.31865 -0.31246 -0.29226 -0.28266 -0.28020 -0.28008 -0.27455 -0.26560 -0.23857 -0.22687 -0.20911 -0.19938 -0.09883 -0.07072 -0.06734 -0.05901 -0.04066 -0.00675 0.00102 0.01590 0.04737 0.07830 0.08241 0.09596 0.10968 0.11474 0.12949 0.13552 0.13748 0.14764 0.15014 0.16019 0.16291 0.17530 0.17702 0.18112 0.18751 0.21460 0.22698 0.23136 0.23806 0.24857 0.25701 0.26876 0.27296 0.27873 0.28736 0.29270 0.30934 0.32088 0.32526 0.32798 0.33520 0.34130 0.34462 0.34646 0.34817 0.35475 0.36200 0.36862 0.37135 0.37497 0.39202 0.39573 0.40805 0.41533 0.41758 0.43253 0.43716 0.45665 0.47555 0.47869 0.49142 0.50640 0.51162 0.53267 0.54397 0.55325 0.55878 0.57554 0.58443 0.60096 0.60902 0.61739 0.63930 0.64801 0.66260 0.67142 0.68998 0.69491 0.70839 0.71866 0.73949 0.75389 0.76239 0.77491 0.80743 0.82927 0.86905 0.89065 0.89451 0.89638 0.92097 0.94513 0.95076 0.96259 0.98457 1.00026 1.01612 1.03868 1.05207 1.09838 1.11293 1.14653 1.15094 1.18662 1.22875 1.24301 1.29418 1.31182 1.34419 1.37248 1.43263 1.48874 5.12598 5.13194 5.24460 5.86532 5.87666 5.89576 5.90214 5.90549 5.92509 7.45261 8.77014 8.85988 22.25549 22.30126 22.47910 22.49116 22.54650 22.55916 22.59427 22.62106 22.65443 22.66293 22.70185 22.76600 31.45681 31.54116 191.70860 217.66521 217.77223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S N N C C C C C C C C C C C C H H H H H H H H H H -0.050886 -0.047046 0.231089 -0.095887 -0.112863 0.642595 -0.866132 -0.282138 -0.340914 -0.210614 -0.231625 -0.242577 -0.091731 -0.136798 0.162860 -0.248090 -0.762614 0.296046 0.315890 0.295869 0.281295 0.260819 0.257654 0.249519 0.232898 0.260680 0.232699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S N N C C C C C C C C C C C C -0.050886 -0.047046 0.231089 -0.095887 -0.112863 0.642595 -0.254196 -0.282138 -0.045045 0.070681 0.029193 -0.242577 -0.091731 0.120857 0.162860 0.001429 -0.036338 0.00000 1.63263194e+00 -1.14266119e-02 -5.35107383e-01 2.46183454e+02 -1.40573193e+01 1.99237420e+02 1.54225980e-01 -1.05735376e+01 1.07935571e+02 -8.1630 -5.5481 0.0013 0.0027 0.0030 3.9044 18.2627 31.1830 43.8812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1633 31.1594 43.8457 71.8835 89.0685 101.2745 111.8258 153.6929 167.2125 188.7432 246.6289 286.6740 297.7271 330.0484 362.7748 368.5290 388.2527 391.4686 407.6910 431.2797 450.6557 478.8389 539.0225 607.8973 621.0809 636.7837 640.5613 688.9014 731.9353 738.5116 794.7071 818.4845 828.0398 839.9709 861.2117 878.6374 969.4264 972.4628 978.6923 992.6445 1024.7174 1040.1953 1048.2737 1080.5403 1130.4161 1133.6183 1146.7766 1182.3185 1217.9493 1238.5116 1252.8040 1270.5213 1300.2973 1367.0671 1367.5392 1379.4899 1397.2093 1431.3680 1457.8413 1459.5778 1468.5797 1507.5895 1564.6091 1566.4719 1591.8340 2985.6018 3056.2129 3064.6800 3116.4176 3136.2930 3142.9244 3152.5633 3165.9680 3177.0702 3185.8549 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