Gaussian 09 GINC-KIMIK2019 CBGUSER 000175665 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.21070319999984 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7199.inp" -scrdir="/scratch/" chk=000175665.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175665 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 5 5 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 18 18 18 19 19 19 6 11 17 7 19 16 11 16 23 9 16 18 9 12 13 10 11 20 14 21 15 22 17 24 17 25 26 27 28 29 30 31 1.6622 1.6977 1.3396 1.4092 1.4254 1.2314 1.3962 1.3945 1.0158 1.3309 1.3901 1.4515 1.4442 1.3908 1.3908 1.4241 1.3564 1.0816 1.3949 1.0866 1.3949 1.0871 1.3949 1.0859 1.3947 1.086 1.0928 1.0929 1.0937 1.0936 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 7 11 11 16 1 3 3 16 9 9 12 6 6 8 9 9 11 1 1 5 8 8 14 8 8 15 12 12 17 13 13 17 4 4 5 2 2 14 7 7 7 26 26 27 3 3 3 29 29 30 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 19 16 23 23 9 16 18 18 12 13 13 8 10 10 11 20 20 5 10 10 14 21 21 15 22 22 17 24 24 17 25 25 5 7 7 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 95.0986 108.8031 126.8039 115.1895 118.0036 108.0367 123.5891 112.8126 123.5983 119.7032 119.7071 120.5897 118.6477 117.2445 124.1078 109.1005 125.8042 125.0911 117.7045 110.5197 131.7758 119.7005 122.2472 118.0449 119.7047 122.0927 118.1995 119.9997 120.044 119.956 120.0019 120.0402 119.9578 125.7576 121.3179 112.9244 119.994 120.0025 120.0035 111.2202 109.2633 108.6921 108.9377 109.3775 109.3264 107.9519 110.4887 111.7637 108.1814 108.2536 110.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 6 6 19 19 7 7 7 16 16 23 23 11 11 23 23 1 1 3 3 18 18 3 3 3 16 16 16 12 12 13 13 9 9 13 13 9 9 12 12 6 6 8 8 9 9 20 20 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 25 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 11 11 7 7 19 19 19 11 11 11 11 16 16 16 16 9 9 16 16 16 16 18 18 18 18 18 18 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 9 5 10 16 18 29 30 31 1 10 1 10 4 7 4 7 8 10 4 5 4 5 26 27 28 26 27 28 6 10 6 10 14 21 14 21 15 22 15 22 11 20 11 20 1 5 1 5 17 24 17 24 17 25 17 25 2 15 2 15 2 14 2 14 -0.0014 -179.9967 0.0007 89.9978 -89.9991 -170.5064 71.3809 -51.5677 -179.9984 0.0048 -0.6462 179.357 0.1034 179.9951 -179.2327 0.6591 -179.9963 0.0017 179.9979 0.1008 -0.0055 -179.9027 -174.0951 65.6075 -53.6238 5.908 -114.3894 126.3793 -150.0028 29.9993 29.9983 -149.9996 -179.9959 1.0146 0.0031 -178.9864 -179.9964 0.645 0.0047 -179.354 -0.0012 -179.2839 179.9967 0.714 0.0001 179.997 179.2892 -0.7139 -0.0036 -179.788 179.0281 -0.7563 -0.0119 -179.8611 179.3716 -0.4775 -179.9943 -0.0037 -0.2096 179.781 -179.998 0.0114 -0.1487 179.8607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8335 LenP2D= 26537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00128 0.00527 0.00840 0.01385 0.01647 0.01769 0.01774 0.01856 0.01985 0.02002 0.02156 0.02157 0.02158 0.02158 0.02170 0.02179 0.02188 0.02190 0.02205 0.02285 0.02541 0.03284 0.04474 0.07426 0.07895 0.10221 0.10815 0.13925 0.15690 0.15745 0.15939 0.15993 0.16001 0.16004 0.16021 0.16056 0.16231 0.16279 0.16645 0.19934 0.21189 0.22005 0.22962 0.23199 0.23363 0.23882 0.24389 0.24986 0.25003 0.25152 0.25729 0.26006 0.27387 0.28802 0.31181 0.33978 0.34349 0.34392 0.34417 0.34442 0.34574 0.34769 0.35154 0.35269 0.35282 0.35442 0.35981 0.38208 0.40074 0.40803 0.41918 0.42378 0.43206 0.44052 0.45091 0.46306 0.46490 0.46846 0.47084 0.47837 0.50689 0.54534 0.55705 0.56834 0.58847 0.90076 RFO step: Lambda=-2.00248256D-08. 1 2 0.00134788 0.00000090 0.00000058 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.41161 3.43248 2.66460 2.78284 2.80874 2.38850 2.63448 2.65352 1.93777 2.57345 2.67173 2.77729 2.80662 2.68558 2.68887 2.73177 2.62262 2.05498 2.66597 2.06725 2.66048 2.06705 2.65403 2.06668 2.65858 2.06685 2.08082 2.08397 2.09080 2.08203 2.08683 2.08642 1.60927 1.90777 2.17475 2.10411 2.00281 1.88481 2.00495 1.98729 2.11242 2.11441 2.09410 2.07467 2.05250 2.05620 2.17448 1.96076 2.19730 2.12508 2.09857 1.91373 2.27086 2.11045 2.10193 2.07081 2.11115 2.06879 2.10325 2.06414 2.12248 2.09657 2.06415 2.12333 2.09571 2.18665 2.12206 1.97384 2.07042 2.07095 2.14181 1.86958 1.92318 1.94163 1.90444 1.91063 1.91359 1.82126 1.92933 1.93317 1.91844 1.93729 1.92232 0.00180 -3.13595 -0.00100 2.10840 -1.63118 -3.10308 1.11843 -1.01725 3.13439 0.00098 -0.06961 3.08017 0.06622 -3.03755 -3.01621 0.16321 -3.14136 -0.00225 2.96649 -0.21135 0.46945 -2.70838 -3.01943 1.19415 -0.93198 -0.51642 -2.58602 1.57103 -3.12159 0.02268 0.01916 -3.11977 3.14099 0.00050 0.00024 -3.14025 -3.14093 0.00069 -0.00017 3.14145 0.00157 -3.13049 3.14048 0.00843 -0.00003 3.13406 3.13248 -0.01662 -0.00016 3.14131 3.14034 -0.00137 0.00003 -3.14105 3.14159 0.00051 3.14119 0.00001 -0.00028 -3.14146 -3.14112 0.00005 -0.00003 3.14114 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00018 0.00006 0.00006 0.00007 -0.00005 -0.00003 0.00001 -0.00002 -0.00010 -0.00001 -0.00005 0.00003 -0.00003 -0.00003 0.00004 -0.00009 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00010 -0.00001 0.00011 0.00003 -0.00003 -0.00007 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00010 -0.00005 0.00015 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00006 -0.00002 -0.00006 -0.00005 0.00001 0.00000 -0.00005 -0.00005 -0.00002 0.00001 0.00010 0.00007 -0.00007 -0.00007 0.00048 0.00031 0.00062 0.00067 0.00061 0.00021 0.00022 0.00023 0.00024 -0.00009 -0.00004 -0.00010 -0.00006 -0.00003 -0.00005 -0.00018 -0.00023 0.00002 -0.00002 0.00074 0.00074 0.00071 0.00055 0.00055 0.00052 0.00114 0.00115 0.00111 0.00112 -0.00001 0.00006 0.00002 0.00009 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00017 -0.00002 0.00015 0.00006 0.00005 -0.00011 -0.00012 -0.00002 0.00000 -0.00009 -0.00007 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00001 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00017 0.00006 0.00017 0.00001 -0.00006 0.00021 0.00021 0.00019 0.00021 0.00008 0.00013 0.00000 -0.00008 -0.00002 0.00000 0.00006 0.00013 0.00014 0.00003 -0.00002 0.00011 0.00005 0.00018 0.00016 0.00018 0.00011 0.00009 0.00011 0.00055 0.00054 0.00053 0.00052 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00001 -0.00013 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00011 0.00018 0.00001 0.00003 0.00006 -0.00006 0.00002 0.00005 -0.00003 -0.00012 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00007 -0.00005 0.00012 0.00007 -0.00004 -0.00008 -0.00003 0.00002 -0.00003 0.00001 0.00007 0.00000 -0.00006 0.00000 -0.00007 0.00007 -0.00015 -0.00003 0.00018 -0.00001 0.00006 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00006 -0.00004 -0.00003 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00009 -0.00010 0.00000 0.00009 0.00050 0.00026 0.00083 0.00088 0.00080 0.00042 0.00031 0.00036 0.00025 -0.00017 -0.00007 -0.00010 0.00000 0.00009 0.00009 -0.00015 -0.00025 0.00013 0.00003 0.00092 0.00090 0.00088 0.00066 0.00064 0.00062 0.00169 0.00169 0.00164 0.00164 -0.00004 0.00008 0.00001 0.00013 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00017 -0.00002 0.00017 -0.00006 0.00005 -0.00024 -0.00013 0.00001 0.00002 -0.00011 -0.00010 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 3.41150 3.43266 2.66461 2.78287 2.80879 2.38845 2.63450 2.65357 1.93774 2.57334 2.67173 2.77728 2.80667 2.68555 2.68885 2.73185 2.62255 2.05497 2.66599 2.06724 2.66050 2.06704 2.65403 2.06668 2.65858 2.06685 2.08082 2.08398 2.09081 2.08203 2.08682 2.08640 1.60925 1.90771 2.17468 2.10406 2.00292 1.88488 2.00491 1.98721 2.11238 2.11443 2.09407 2.07468 2.05256 2.05620 2.17442 1.96076 2.19723 2.12515 2.09843 1.91370 2.27104 2.11045 2.10198 2.07076 2.11115 2.06883 2.10321 2.06414 2.12246 2.09658 2.06414 2.12332 2.09572 2.18660 2.12208 1.97388 2.07043 2.07095 2.14181 1.86964 1.92325 1.94158 1.90440 1.91059 1.91360 1.82121 1.92931 1.93313 1.91843 1.93730 1.92241 0.00170 -3.13596 -0.00091 2.10890 -1.63092 -3.10225 1.11931 -1.01645 3.13481 0.00129 -0.06925 3.08041 0.06605 -3.03761 -3.01631 0.16321 -3.14126 -0.00216 2.96634 -0.21160 0.46958 -2.70836 -3.01851 1.19506 -0.93109 -0.51576 -2.58538 1.57165 -3.11990 0.02437 0.02080 -3.11812 3.14095 0.00059 0.00025 -3.14012 -3.14090 0.00072 -0.00019 3.14144 0.00155 -3.13032 3.14046 0.00859 -0.00009 3.13410 3.13224 -0.01676 -0.00016 3.14132 3.14023 -0.00147 0.00004 -3.14103 -3.14159 0.00053 3.14116 0.00000 -0.00032 -3.14148 -3.14110 0.00006 -0.00003 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.006298 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.241098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 5 5 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 18 18 18 19 19 19 6 11 17 7 19 16 11 16 23 9 16 18 9 12 13 10 11 20 14 21 15 22 17 24 17 25 26 27 28 29 30 31 1.8053 1.8164 1.41 1.4726 1.4863 1.2639 1.3941 1.4042 1.0254 1.3618 1.4138 1.4697 1.4852 1.4211 1.4229 1.4456 1.3878 1.0874 1.4108 1.0939 1.4079 1.0938 1.4045 1.0936 1.4069 1.0937 1.1011 1.1028 1.1064 1.1018 1.1043 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 7 11 11 16 1 3 3 16 9 9 12 6 6 8 9 9 11 1 1 5 8 8 14 8 8 15 12 12 17 13 13 17 4 4 5 2 2 14 7 7 7 26 26 27 3 3 3 29 29 30 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 19 16 23 23 9 16 18 18 12 13 13 8 10 10 11 20 20 5 10 10 14 21 21 15 22 22 17 24 24 17 25 25 5 7 7 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 92.2045 109.3073 124.6041 120.5564 114.7524 107.9916 114.8754 113.8632 121.0325 121.147 119.9831 118.8699 117.5994 117.8117 124.5887 112.3433 125.8961 121.7583 120.2395 109.6487 130.1105 120.92 120.4316 118.6484 120.9599 118.5328 120.5073 118.2665 121.6092 120.1243 118.267 121.6577 120.0753 125.286 121.585 113.0929 118.6265 118.6567 122.7168 107.1193 110.1899 111.2475 109.1166 109.4708 109.6407 104.3504 110.5426 110.7622 109.9184 110.9986 110.141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 6 6 19 19 7 7 7 16 16 23 23 11 11 23 23 1 1 3 3 18 18 3 3 3 16 16 16 12 12 13 13 9 9 13 13 9 9 12 12 6 6 8 8 9 9 20 20 8 8 21 21 8 8 22 22 12 12 24 24 13 13 25 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 11 11 7 7 19 19 19 11 11 11 11 16 16 16 16 9 9 16 16 16 16 18 18 18 18 18 18 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 9 5 10 16 18 29 30 31 1 10 1 10 4 7 4 7 8 10 4 5 4 5 26 27 28 26 27 28 6 10 6 10 14 21 14 21 15 22 15 22 11 20 11 20 1 5 1 5 17 24 17 24 17 25 17 25 2 15 2 15 2 14 2 0.1029 -179.6768 -0.0575 120.8025 -93.4595 -177.7934 64.0812 -58.2841 179.5873 0.0561 -3.9882 176.4807 3.794 -174.0387 -172.8158 9.3515 -179.9864 -0.1288 169.9671 -12.1096 26.8978 -155.179 -173.0009 68.42 -53.3984 -29.589 -148.1681 90.0135 -178.8537 1.2993 1.0976 -178.7494 179.9655 0.0289 0.0137 -179.9229 -179.9621 0.0394 -0.0097 179.9918 0.0898 -179.3638 179.9364 0.4828 -0.0018 179.5681 179.4776 -0.9524 -0.0093 179.9835 179.9284 -0.0788 0.0015 -179.9692 -180.0001 0.0293 179.9768 0.0007 -0.0161 -179.9922 -179.973 0.0031 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.21070319999984 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.884371 0.000000 4.939800 11.657953 0.000000 4.629319 8.821039 3.584607 0.000000 2.652486 8.984432 2.715150 2.338377 0.000000 1.662177 6.312368 6.388233 5.242452 3.819039 0.000000 4.932292 10.804887 1.409226 2.286505 2.321037 6.130380 0.000000 3.814729 4.121034 7.695235 5.389467 4.982537 2.387532 7.022931 0.000000 2.429849 5.565276 6.354310 4.471471 3.643447 1.330936 5.807744 1.444242 0.000000 2.517241 6.472161 5.198183 3.048040 2.512558 2.352634 4.490666 2.533892 1.424116 0.000000 1.697691 7.718553 4.092685 2.952955 1.396241 2.479222 3.665797 3.648177 2.265450 1.356442 0.000000 4.838575 3.638299 8.105732 5.330959 5.471217 3.598405 7.244512 1.390768 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9.806267 10.446965 3.181036 10.733097 3.085916 0.000000 3.570348 6.381740 5.387900 2.530807 2.912655 3.369554 4.428686 2.884416 2.236121 1.081611 2.167181 2.872971 4.172891 4.164531 5.147993 3.041288 5.144569 5.317461 5.899758 0.000000 4.881212 4.498970 7.538234 4.591568 5.028404 3.941488 6.584723 2.174290 2.707106 2.746196 4.026182 1.086578 3.413397 2.133496 3.875800 5.226571 3.387077 7.376284 7.805779 2.352972 0.000000 4.165884 4.500949 8.729091 7.014693 6.096310 2.604642 8.311510 2.173157 2.704732 4.042560 4.730400 3.412932 1.087094 3.876383 2.135527 7.043084 3.388533 9.520588 9.173711 4.678412 4.333016 0.000000 2.682211 9.765125 2.259327 3.210739 1.015815 4.152712 2.443250 5.686127 4.275733 3.345617 2.046627 6.305479 6.646311 7.694978 7.976585 2.075302 8.434726 3.894394 2.745781 3.884241 5.925463 6.554514 0.000000 6.986112 2.615983 9.957842 6.843970 7.432154 5.701314 8.955489 3.393989 4.603846 5.034313 6.358020 2.154523 3.875640 1.085933 3.399664 7.597649 2.153502 9.645281 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7.543455 1.469681 8.046526 6.970079 5.543665 4.945709 7.961402 9.391904 9.216410 10.483761 2.510222 10.374343 0.000000 5.666347 12.550218 1.486319 4.584598 3.573414 7.211057 2.413528 8.523277 7.162881 5.996937 4.862396 8.901736 9.649546 10.280441 10.936665 3.464503 11.187937 3.247787 0.000000 3.681613 6.559637 5.207680 2.328400 2.861916 3.426282 4.305260 2.946201 2.261780 1.087448 2.167325 2.858185 4.350359 4.210200 5.342676 2.903436 5.252135 5.161092 6.146357 0.000000 5.138692 4.576994 7.356133 4.178585 4.999145 4.109732 6.371260 2.188893 2.762957 2.707336 4.083321 1.093941 3.446808 2.160276 3.927417 5.001288 3.404207 7.060349 8.255802 2.158075 0.000000 4.228061 4.595413 8.827245 7.073996 6.274746 2.451275 8.508862 2.169782 2.707227 4.151904 4.880885 3.433543 1.093833 3.926984 2.177632 7.182264 3.416539 9.663971 9.600461 4.849796 4.344280 0.000000 2.913332 10.032999 2.050061 3.226511 1.025423 4.427139 2.423097 5.878711 4.447814 3.416261 2.109158 6.454412 6.934207 7.864880 8.263628 2.056448 8.637001 3.808171 2.967745 3.868582 5.987333 6.839896 0.000000 7.285765 2.645017 9.858780 6.568146 7.499058 5.883298 8.829018 3.462933 4.720726 5.117575 6.504961 2.191716 3.926685 1.093638 3.449555 7.482772 2.170316 9.405846 10.740026 4.666258 2.508605 5.020460 8.475531 0.000000 6.698700 2.647200 11.020737 8.715634 8.423242 4.894258 10.494482 3.463040 4.706347 6.024835 7.053104 3.927033 2.189673 3.448914 1.093731 9.103568 2.172034 11.505850 11.826083 6.387725 5.020782 2.537210 9.119463 4.337146 0.000000 6.714102 11.037513 3.382959 2.452194 3.959700 7.551593 2.079704 7.714493 6.797316 5.353567 5.030879 7.445562 9.106406 8.619106 10.096929 2.592620 9.850439 1.101124 4.161524 4.772209 6.470874 9.497751 4.336322 8.701362 11.151553 0.000000 7.227412 12.514744 2.800489 3.787551 4.469654 8.380187 2.120107 8.942170 7.848486 6.427591 5.773834 8.854746 10.284645 10.102408 11.383490 3.364751 11.270581 1.102790 3.083838 6.059306 7.942660 10.540174 4.462590 10.269462 12.404687 1.795541 0.000000 6.732704 12.012617 2.702604 3.458623 4.064513 7.850052 2.136038 8.424336 7.332232 5.945198 5.302367 8.378016 9.739786 9.630244 10.842230 3.047782 10.762095 1.106406 3.715065 5.612324 7.506321 9.979715 4.076132 9.834936 11.847755 1.802438 1.805686 0.000000 5.821308 13.177825 2.057855 5.480566 4.119393 7.498300 3.328866 9.057339 7.635014 6.583134 5.329022 9.569895 10.092887 10.968308 11.428294 4.283506 11.792244 4.147719 1.101761 6.871251 9.002960 9.932006 3.301510 11.499777 12.263377 5.130602 3.995271 4.411565 0.000000 6.692862 13.242606 2.140218 4.945457 4.403146 8.173502 2.705088 9.318268 8.014161 6.767256 5.736949 9.570772 10.506463 10.920526 11.752818 3.983245 11.907964 3.045263 1.104301 6.772327 8.839415 10.527781 3.923939 11.293251 12.678505 3.970893 2.520430 3.550480 1.806199 0.000000 5.311652 12.014824 2.142804 4.455751 3.402891 6.765161 2.660853 8.038245 6.713209 5.609226 4.538474 8.428401 9.137482 9.786554 10.405543 3.404166 10.664390 3.713944 1.104086 5.787687 7.819883 9.093293 2.937009 10.261056 11.282366 4.430491 3.586776 4.392299 1.817882 1.810562 0.000000 0.8220662 0.1260391 0.1105158 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8252 LenP2D= 26154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1275.41377441935 -1275.09273367207 0.321040747276 -1275.64853690517 -0.555803233103 -1275.76532150931 -0.116784604139 -1275.81946595154 -0.054144442227 -1275.82810824319 -0.008642291652 -1275.82928989123 -0.001181648035 -1275.82939474873 -0.000104857499 -1275.82940886282 -0.000014114094 -1275.82941111253 -0.000002249706 -1275.82945818706 -0.000047074538 -1275.82945695775 0.000001229310 -1275.82945858921 -0.000001631454 -1275.82945857714 0.000000012067 -1275.82945860840 -0.000000031258 -1275.82945861071 -0.000000002311 -1275.82945861094 -0.000000000230 -1275.82945861094 0.000000000000 -1275.82945861097 -0.000000000026 -1275.82945861 19 1.272408023139e+03 -5.942631216694e+03 1.922691985222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 983040000 MDV= 676502992 LenX= 676502992 LenY= 676453267 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55332050e+00 -1.13901702e-01 -6.08938700e-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 28 29 30 31 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.046860592 -0.076148923 -0.001864176 -0.046951035 0.018213250 -0.000600600 -0.009075768 -0.020642631 0.027504965 -0.027023489 0.037928372 0.000978933 -0.005296507 -0.008324589 -0.002100828 -0.050075031 -0.014874584 -0.000960846 -0.001487091 0.026700935 0.005658596 0.010902371 -0.004029619 0.001046015 -0.008956954 0.017298320 0.000156708 -0.012431417 0.022346970 -0.001318286 0.046773712 0.035496700 0.002837467 -0.006528924 0.014379366 -0.004578504 -0.016196599 -0.007664629 0.005857844 -0.003804956 0.014038947 -0.005891512 -0.011291577 -0.007832505 0.005325517 0.018807376 -0.031766407 0.000677157 0.041041021 -0.015398001 0.000110270 0.001245262 0.001334773 0.001776626 0.012274916 -0.011216172 -0.028881474 0.000881221 0.002892560 0.001106395 0.005666810 0.000514443 -0.001362661 0.005727036 -0.003297017 -0.000189493 0.009575364 -0.001390712 0.003943359 -0.002760511 0.005551926 -0.002265155 -0.005691750 -0.002216224 0.002195039 -0.005351682 0.000996423 0.000201158 0.006711864 0.004692915 -0.006641570 0.004976940 0.001267456 0.005329584 0.002980227 -0.005265999 0.003456600 0.004433391 0.005079971 -0.005968640 -0.005934811 0.001334684 -0.005538489 0.076148923 0.017457284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1275.86770478880 -1275.86773547641 -0.000030687608 -1275.86773544561 0.000000030804 -1275.86773551344 -0.000000067832 -1275.86773562858 -0.000000115142 -1275.86773563328 -0.000000004695 -1275.86773563342 -0.000000000137 -1275.86773563341 0.000000000006 -1275.86773563344 -0.000000000033 -1275.86773563 9 1.270740264878e+03 -5.875552491448e+03 1.890440607189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 983040000 MDV= 676502992 LenX= 676502992 LenY= 676453267 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74114 1.22720 0.97954 1.00569 1.11321 0.82711 1.78942 1.79527 1.80844 0.21199 0.21101 0.20926 0.58834 0.66366 0.82775 0.31280 0.46579 0.86828 1.13099 0.86133 1.02571 0.91679 1.14398 1.37860 1.39365 0.36881 0.47739 0.50830 1.13259 0.85912 0.96382 0.93922 1.20328 1.01520 1.12036 0.37702 0.28641 0.36980 1.13252 0.85920 0.97303 0.85916 1.19817 1.10448 1.07923 0.37792 0.28839 0.40341 1.15906 0.83121 0.81967 0.72294 0.97848 0.98855 1.17652 0.13260 0.11648 0.45823 1.16022 0.82981 0.90552 0.96068 0.83190 1.00928 0.93003 0.22165 0.22519 0.35394 1.15946 0.83077 0.84574 0.73101 0.90994 0.82499 1.23541 0.08653 0.06224 0.42925 1.17434 0.81387 0.75427 0.45281 0.89896 0.91387 0.79460 -0.13068 -0.25023 0.20777 1.17443 0.81379 0.77046 0.41040 0.93377 0.84910 0.78004 -0.08796 -0.04096 0.22330 1.17426 0.81406 0.74307 0.50755 0.86875 0.95422 0.83201 -0.00249 0.15234 0.23972 1.17441 0.81404 0.75042 0.54841 0.86650 0.86599 0.82850 0.02374 0.03562 0.26615 1.17438 0.81401 0.75203 0.56184 0.93355 0.91894 0.75839 0.10689 0.07256 0.23620 1.17439 0.81402 0.75425 0.55882 0.90604 0.95786 0.74442 0.01429 0.17900 0.21957 1.17434 0.81412 0.74869 0.54838 0.90586 0.94034 0.78780 0.05176 0.16769 0.25189 1.17434 0.81412 0.74906 0.55459 0.94663 0.90258 0.78347 0.13175 0.06729 0.25151 1.17445 0.81435 0.79293 0.12902 0.85075 0.85695 0.79503 0.03119 0.10997 0.15976 1.17455 0.81397 0.78299 0.32546 0.71694 0.92812 0.83369 -0.00007 -0.08959 0.18877 1.17424 0.81438 0.73665 0.69740 0.92130 0.82037 0.95147 0.16826 0.11409 0.20259 1.17440 0.81430 0.75383 0.67210 0.89270 0.93383 0.79405 0.16251 0.18454 0.10408 0.50375 0.19639 0.51664 0.24801 0.51030 0.20800 0.47983 0.17625 0.50966 0.23441 0.50967 0.23459 0.50109 0.21871 0.51256 0.26146 0.50799 0.24963 0.51028 0.25033 0.51308 0.25733 0.51095 0.25088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.354094 -0.205542 -0.266817 -0.275495 -0.383733 -0.428206 -0.115340 0.370420 0.173633 -0.283492 -0.173774 -0.328779 -0.322665 -0.390853 -0.375341 0.285591 0.325153 -0.600746 -0.486340 0.299860 0.235357 0.281705 0.343926 0.255929 0.255746 0.280201 0.225982 0.242377 0.239388 0.229594 0.238168 0.00000 3.13758449e+00 -7.61287528e-02 -4.42239196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9749 -0.1935 -1.1241 8.0561 -91.4259 -116.5283 -119.9335 0.1652 -7.1803 1.7224 17.8700 -7.2324 -10.6376 0.1652 -7.1803 1.7224 296.6175 72.0328 -4.6265 2.1323 -28.2227 -42.1523 -0.4241 18.8470 -2.5698 13.9445 -9003.8166 -1572.8736 -217.7807 440.2902 -205.4809 5.8094 52.6581 141.7896 65.3283 -1684.8841 -1636.2978 -311.4280 59.2240 52.5489 10.6637 0 -1275.8677356 4.54E-9 1.852E-5 13.2859105,-5.377091,-7.9088195,0.1228288,-5.3383852,1.2805782 C01 [X(C12H12F1N3O2S1)] 3.1375845 -0.0761288 -0.4422392 @ -0.000009435 -0.000026187 0.000014218 0.000016254 -0.000004707 -0.000002451 -0.000002526 0.000015865 0.000026532 0.000013486 -0.000033125 -0.000001537 0.000036541 -0.000039784 0.000001142 0.000011573 0.000047171 -0.000009068 -0.000011916 -0.000020606 -0.000011831 -0.000018440 0.000026298 -0.000002189 -0.000016685 -0.000084391 0.000012153 0.000044650 0.000009974 -0.000003289 -0.000036594 0.000058296 -0.000004933 0.000015791 -0.000014971 -0.000000805 0.000017894 0.000001192 0.000001331 -0.000007009 0.000000462 -0.000003861 -0.000002950 0.000002449 0.000000686 -0.000002049 0.000059607 0.000005002 -0.000023496 0.000015226 -0.000004850 -0.000003701 -0.000008118 -0.000005700 0.000005357 -0.000001683 -0.000024942 -0.000007621 -0.000002761 -0.000000310 -0.000005008 0.000005929 -0.000003477 -0.000006598 0.000001289 0.000001920 -0.000017190 -0.000003265 -0.000001679 0.000003351 0.000004243 -0.000004832 -0.000001230 -0.000000541 0.000000126 0.000004146 0.000001471 0.000000852 0.000002738 0.000001607 -0.000002862 0.000001649 -0.000000495 0.000004140 -0.000003972 -0.000004414 0.000008034 0.000004607 -0.000003616 0.000007001 -0.000001617 -0.000002413 0.000005477 269.21070319999984 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000175665 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12FN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.21070319999984 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8172.inp" -scrdir="/scratch/" chk=000175665-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 000175665 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000107 0.000028 0.021350 0.005286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.5038614265 222 516 222 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.21070319999984 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.157818 0.000000 4.959672 11.694071 0.000000 4.737829 8.743028 3.611320 0.000000 2.791659 9.158700 2.599217 2.370600 0.000000 1.805345 6.438110 6.447558 5.252699 3.968359 0.000000 5.111314 10.862420 1.472616 2.338448 2.351157 6.287099 0.000000 3.999978 4.216225 7.667229 5.269462 5.076118 2.436063 7.048965 0.000000 2.575380 5.701367 6.314833 4.382441 3.716984 1.361812 5.848861 1.485199 0.000000 2.630707 6.637454 5.089086 2.946409 2.522421 2.404422 4.471053 2.594832 1.445588 0.000000 1.816392 7.933865 3.973467 2.929202 1.394104 2.609758 3.679875 3.770038 2.353965 1.387829 0.000000 5.094081 3.701837 8.016848 5.081155 5.526661 3.741680 7.161110 1.421147 2.531584 3.041136 4.408895 0.000000 4.618839 3.701142 8.831777 6.660989 6.235019 2.827402 8.335477 1.422889 2.518457 3.869083 4.863453 2.448864 0.000000 6.401811 2.420388 9.402633 6.335559 6.932638 4.899791 8.495434 2.463805 3.827546 4.451794 5.816503 1.410769 2.833286 0.000000 6.025133 2.422835 10.109115 7.668166 7.511343 4.235202 9.511343 2.463288 3.816689 5.055867 6.168413 2.833556 1.407866 2.467308 0.000000 4.132158 9.462411 2.432912 1.263942 1.404184 5.060549 1.413817 5.650542 4.494309 3.087115 2.477638 5.760696 6.956090 7.106948 8.111085 0.000000 6.759244 1.410046 10.330575 7.497083 7.777508 5.061118 9.549474 2.806180 4.291327 5.255204 6.533876 2.416484 2.416062 1.404454 1.406860 8.143374 0.000000 6.469673 11.623991 2.465705 2.890558 3.690201 7.543455 1.469681 8.046525 6.970079 5.543664 4.945709 7.961402 9.391904 9.216409 10.483761 2.510222 10.374342 0.000000 5.666348 12.550218 1.486319 4.584598 3.573414 7.211057 2.413528 8.523276 7.162881 5.996937 4.862396 8.901736 9.649546 10.280441 10.936665 3.464503 11.187937 3.247788 0.000000 3.681614 6.559636 5.207680 2.328400 2.861916 3.426282 4.305261 2.946201 2.261781 1.087448 2.167326 2.858184 4.350358 4.210199 5.342676 2.903437 5.252135 5.161092 6.146358 0.000000 5.138692 4.576994 7.356133 4.178585 4.999145 4.109732 6.371261 2.188892 2.762957 2.707336 4.083322 1.093940 3.446807 2.160275 3.927417 5.001288 3.404207 7.060349 8.255803 2.158075 0.000000 4.228061 4.595414 8.827245 7.073995 6.274746 2.451275 8.508862 2.169783 2.707226 4.151904 4.880885 3.433544 1.093834 3.926985 2.177633 7.182264 3.416540 9.663970 9.600460 4.849796 4.344280 0.000000 2.913333 10.032999 2.050062 3.226511 1.025424 4.427139 2.423097 5.878711 4.447814 3.416261 2.109157 6.454412 6.934207 7.864880 8.263628 2.056448 8.637001 3.808171 2.967745 3.868583 5.987333 6.839896 0.000000 7.285765 2.645016 9.858780 6.568146 7.499058 5.883298 8.829019 3.462933 4.720727 5.117575 6.504961 2.191717 3.926685 1.093638 3.449555 7.482772 2.170315 9.405845 10.740026 4.666258 2.508605 5.020460 8.475531 0.000000 6.698699 2.647200 11.020737 8.715633 8.423242 4.894258 10.494482 3.463040 4.706347 6.024835 7.053104 3.927033 2.189673 3.448914 1.093730 9.103567 2.172034 11.505849 11.826083 6.387724 5.020781 2.537211 9.119463 4.337145 0.000000 6.714102 11.037513 3.382958 2.452194 3.959699 7.551593 2.079704 7.714493 6.797316 5.353567 5.030878 7.445562 9.106406 8.619105 10.096929 2.592620 9.850439 1.101123 4.161524 4.772209 6.470874 9.497750 4.336322 8.701362 11.151552 0.000000 7.227412 12.514744 2.800488 3.787551 4.469653 8.380188 2.120107 8.942169 7.848486 6.427591 5.773834 8.854746 10.284644 10.102407 11.383490 3.364751 11.270581 1.102789 3.083839 6.059306 7.942660 10.540173 4.462590 10.269462 12.404687 1.795541 0.000000 6.732704 12.012617 2.702604 3.458624 4.064513 7.850052 2.136038 8.424336 7.332232 5.945198 5.302367 8.378016 9.739786 9.630243 10.842231 3.047783 10.762096 1.106406 3.715065 5.612325 7.506322 9.979715 4.076133 9.834937 11.847755 1.802438 1.805686 0.000000 5.821308 13.177825 2.057855 5.480566 4.119393 7.498300 3.328866 9.057339 7.635014 6.583134 5.329021 9.569895 10.092887 10.968307 11.428294 4.283506 11.792244 4.147720 1.101761 6.871251 9.002960 9.932005 3.301510 11.499777 12.263376 5.130602 3.995272 4.411565 0.000000 6.692863 13.242606 2.140218 4.945457 4.403146 8.173502 2.705088 9.318268 8.014161 6.767256 5.736949 9.570771 10.506463 10.920525 11.752819 3.983245 11.907964 3.045263 1.104301 6.772327 8.839415 10.527781 3.923939 11.293251 12.678505 3.970893 2.520430 3.550479 1.806200 0.000000 5.311652 12.014823 2.142804 4.455750 3.402890 6.765160 2.660852 8.038245 6.713209 5.609225 4.538473 8.428401 9.137481 9.786554 10.405543 3.404166 10.664390 3.713944 1.104086 5.787687 7.819883 9.093293 2.937008 10.261056 11.282365 4.430491 3.586776 4.392298 1.817882 1.810562 0.000000 C12H12FN3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.21070319999984 AuxInfo=1/0/N:18,19,12,13,14,15,10,8,17,9,11,16,2,5,6,7,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:31SFOO1NN2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s3;;s6s8;s9;s1s5s10;s8;s8;s12;s13;s4s5s7;s2s14s15;s7;s3;s10;s12;s13;s5;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8220661 0.1260391 0.1105158 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= 10153 NPrTT= 51794 LenC2= 8252 LenP2D= 26154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1275.47713085957 -1275.00338912417 0.473741735401 -1275.65491759208 -0.651528467910 -1275.79838620385 -0.143468611774 -1275.84826577466 -0.049879570802 -1275.86497941085 -0.016713636192 -1275.86703842819 -0.002059017339 -1275.86746460020 -0.000426172016 -1275.86755697713 -0.000092376930 -1275.86756986088 -0.000012883752 -1275.86771214872 -0.000142287839 -1275.86770963247 0.000002516253 -1275.86771273983 -0.000003107360 -1275.86771274069 -0.000000000860 -1275.86771279291 -0.000000052221 -1275.86771280504 -0.000000012128 -1275.86771280646 -0.000000001423 -1275.86771280655 -0.000000000091 -1275.86771280658 -0.000000000023 -1275.86771281 19 1.270740380557e+03 -5.875552518268e+03 1.890440563478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921964. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.04D-09 XBig12= 6.49D+02 1.73D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 2.37D+02 3.39D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.03D+00 1.05D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 9.32D-04 4.06D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 2.76D-07 5.05D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 2.95D-11 5.40D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 3.82D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.641 9.837 188.056 -0.527 -1.525 80.783 522.665 40.245 432.216 -4.525 -12.023 123.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1854.600S 2017-09-21T08:32:55.000+02:00 -88.13619 -24.27060 -18.84203 -18.75761 -14.09051 -14.06564 -14.02170 -10.05138 -9.99052 -9.98977 -9.97232 -9.95390 -9.94746 -9.92736 -9.91995 -9.91834 -9.91714 -9.91378 -9.91115 -7.73659 -5.75966 -5.75442 -5.74681 -1.09846 -1.02281 -0.97382 -0.89459 -0.86571 -0.82553 -0.79119 -0.72869 -0.70761 -0.69047 -0.67316 -0.66422 -0.64749 -0.58213 -0.57410 -0.56142 -0.54465 -0.52157 -0.49973 -0.47965 -0.47379 -0.45635 -0.45320 -0.43795 -0.42181 -0.41723 -0.40827 -0.40443 -0.39247 -0.38829 -0.38754 -0.38734 -0.38304 -0.37738 -0.36083 -0.34802 -0.34472 -0.33626 -0.32399 -0.32056 -0.30151 -0.29412 -0.27838 -0.25132 -0.24403 -0.23864 -0.23738 -0.22908 -0.21202 -0.20179 -0.08136 -0.05126 -0.05014 -0.04468 -0.02924 -0.00102 0.01589 0.03720 0.04002 0.05202 0.06538 0.08086 0.08824 0.10801 0.11320 0.11784 0.12589 0.13411 0.14116 0.14685 0.14908 0.15474 0.15699 0.17049 0.17725 0.17942 0.19331 0.20050 0.20531 0.22245 0.22894 0.23493 0.24732 0.25332 0.25857 0.26225 0.26843 0.27783 0.29204 0.29669 0.30091 0.31168 0.31298 0.31441 0.32159 0.33221 0.34534 0.35082 0.35748 0.36125 0.36440 0.36658 0.37626 0.37958 0.39105 0.39876 0.40354 0.40962 0.42012 0.43293 0.43745 0.44948 0.45354 0.46263 0.48329 0.49365 0.50473 0.51989 0.53185 0.53481 0.54753 0.56132 0.56631 0.57235 0.58821 0.59519 0.61505 0.62507 0.63923 0.64812 0.66760 0.67706 0.68867 0.73503 0.74816 0.75077 0.76757 0.79407 0.81218 0.82546 0.85079 0.86438 0.87620 0.89058 0.89483 0.89608 0.90917 0.92503 0.94001 0.94835 0.95576 0.97326 0.98961 1.01243 1.01903 1.03422 1.05034 1.08087 1.09099 1.09848 1.10697 1.11644 1.12938 1.16573 1.19009 1.21892 1.25087 1.31253 1.34431 1.37941 1.40877 1.44425 1.49772 1.63016 1.67295 1.93184 5.06718 5.10603 5.16645 7.40974 22.26388 22.38576 22.44472 22.47597 22.51308 22.53206 22.56147 22.58233 22.68088 22.69548 22.73172 22.77547 31.43806 31.47906 31.51424 41.44946 41.52974 52.99217 191.66407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.354003 -0.205548 -0.266843 -0.275485 -0.383767 -0.428196 -0.115299 0.370459 0.173598 -0.283468 -0.173784 -0.328770 -0.322678 -0.390883 -0.375350 0.285678 0.325157 -0.600874 -0.486305 0.299882 0.235359 0.281719 0.343945 0.255938 0.255759 0.280230 0.226001 0.242403 0.239383 0.229576 0.238158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S F O O N N N C C C C C C C C C C C C 0.354003 -0.205548 -0.266843 -0.275485 -0.039822 -0.428196 -0.115299 0.370459 0.173598 0.016414 -0.173784 -0.093411 -0.040959 -0.134945 -0.119591 0.285678 0.325157 0.147761 0.220812 0.00000 3.14974795e+00 -1.09081611e-02 3.52985733e-01 3.07640522e+02 9.83728208e+00 1.88055585e+02 -5.26985951e-01 -1.52484724e+00 8.07833625e+01 -6.3376 -3.8534 -0.0014 -0.0010 0.0012 3.5324 19.9604 25.4805 49.7079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9174 25.4737 49.7075 55.0526 67.6241 83.6434 122.9751 127.9670 141.3434 168.7704 174.3341 191.3629 216.9262 271.0645 278.3544 289.1191 331.1761 348.7920 363.9249 398.0394 410.7380 428.3113 476.6758 498.5445 541.7469 543.0775 554.4358 603.5860 628.4673 649.4624 669.4910 670.9527 714.9113 721.2628 731.6018 787.8112 817.3255 818.9430 847.0192 877.1177 890.6888 919.4970 950.3038 953.5425 981.1037 1004.3554 1053.0652 1085.6403 1103.5665 1107.5352 1111.8142 1146.8775 1147.7008 1156.7849 1177.7747 1203.5237 1226.3238 1295.3492 1315.5836 1343.0262 1392.0660 1397.0613 1405.6098 1418.5627 1424.6709 1446.2662 1465.3495 1469.4701 1479.8987 1490.9747 1506.7283 1569.0296 1597.7464 1612.8630 1628.3441 2983.0215 2985.3021 3077.8257 3090.3402 3123.2328 3123.3841 3156.0547 3160.4875 3177.6609 3181.2568 3233.2504 3486.2281 3.9300 5.0353 5.3455 4.6651 5.3226 4.3741 5.8584 3.7634 1.6288 2.2896 1.2153 7.1307 3.5086 8.5078 7.8810 9.8038 4.8229 7.5083 6.8044 3.9606 2.9381 5.6195 6.1852 3.3256 6.4105 7.1096 5.7979 8.1343 7.2925 2.3863 5.3865 5.8715 2.6210 3.3375 3.4160 6.9567 1.3083 4.7721 1.5804 1.4010 6.3064 5.9091 1.3687 4.9219 1.3513 2.8855 2.3219 6.4705 1.5466 1.3602 1.2557 1.6260 1.5148 1.4988 2.4037 2.3095 1.7508 1.3049 4.0888 5.0274 9.7192 3.7348 1.1555 1.1643 3.9260 1.0600 1.0608 1.1704 1.1822 1.5362 3.0603 7.4769 7.6410 6.3676 6.9099 1.0345 1.0299 1.1002 1.1060 1.1037 1.0996 1.0885 1.0888 1.0966 1.0977 1.0948 1.0761 0.0009 0.0019 0.0078 0.0083 0.0143 0.0180 0.0522 0.0363 0.0192 0.0384 0.0218 0.1539 0.0973 0.3683 0.3598 0.4828 0.3117 0.5382 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