Gaussian 09 GINC-KIMIK2025 CBGUSER 000144781 EM64L-G09RevD.01 22-Jul-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 148.142 0 1 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6436.inp" -scrdir="/scratch/" chk=000144781.chk nprocshared=4 mem=7GB #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 000144781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 8 9 9 9 10 10 10 7 10 5 9 5 7 7 8 6 8 11 12 13 14 15 16 17 18 1.7812 1.8153 1.3696 1.4228 1.3491 1.3467 1.3466 1.3493 1.38 1.3798 1.0822 1.0848 1.094 1.0952 1.0952 1.0934 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 2 2 3 5 5 8 1 1 3 4 4 6 2 2 2 13 13 14 1 1 1 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 9 7 8 3 6 6 8 11 11 3 4 4 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 101.7645 116.767 114.9496 114.9564 117.0278 119.2158 123.7564 115.6364 122.5357 121.8278 116.5154 116.532 126.9526 123.7486 115.2939 120.9575 107.9331 111.004 111.0172 107.9564 107.9542 110.8308 110.5081 110.6719 109.0349 109.6088 108.5641 108.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 9 9 5 5 5 7 7 5 5 8 8 7 7 2 2 3 3 5 5 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 10 10 10 5 5 9 9 9 5 5 7 7 7 7 8 8 6 6 6 6 8 8 8 8 3 4 16 17 18 3 6 13 14 15 2 6 1 4 1 3 6 12 8 11 8 11 4 12 4 12 29.9502 -150.0023 55.7584 -65.8486 175.0082 -0.0626 179.9946 -179.9295 61.9483 -61.8024 -179.9426 -0.0026 -179.9649 -0.0181 179.9631 0.0163 0.0062 179.9891 179.9605 -0.0519 0.0217 -179.9906 -0.0237 179.9944 179.9886 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3077 LenP2D= 10699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.01115 0.01388 0.02095 0.02278 0.02337 0.02350 0.02378 0.02489 0.03726 0.05140 0.09547 0.09926 0.10220 0.10822 0.11191 0.15302 0.15869 0.16000 0.16003 0.16011 0.16057 0.16096 0.21397 0.22425 0.23703 0.24584 0.24926 0.25002 0.25458 0.26670 0.28752 0.33081 0.34172 0.34220 0.34379 0.34424 0.34498 0.35417 0.35671 0.36142 0.44900 0.47575 0.51353 0.51891 0.53739 0.55600 0.58600 RFO step: Lambda=-7.29945128D-08. 1 2 0.00061017 0.00000037 0.00000047 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43123 3.55333 2.60579 2.79663 2.56605 2.58332 2.57476 2.58977 2.68463 2.65843 2.06096 2.06883 2.07715 2.08432 2.08436 2.07670 2.07673 2.08104 1.75907 2.04619 2.02860 2.01631 2.09049 2.05214 2.14055 2.02246 2.11598 2.14475 2.08019 1.99498 2.20802 2.15043 2.02092 2.11184 1.81935 1.92894 1.92902 1.94024 1.94006 1.90535 1.91895 1.91892 1.83877 1.91974 1.93323 1.93284 0.00003 -3.14119 1.05578 -1.06030 3.13957 -0.00005 3.14062 3.14003 1.05395 -1.05725 3.14123 0.00062 -3.14109 0.00008 3.14067 -0.00052 0.00028 -3.14152 -3.14145 0.00046 -0.00081 3.14109 0.00034 -3.14104 -3.14157 0.00024 -0.00002 -0.00007 0.00000 0.00004 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00006 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00014 -0.00002 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00006 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00006 0.00008 0.00006 -0.00007 -0.00007 -0.00005 0.00006 0.00011 0.00003 -0.00005 -0.00009 -0.00006 -0.00074 -0.00075 -0.00036 -0.00041 -0.00042 -0.00013 0.00032 0.00004 0.00005 0.00002 0.00018 -0.00030 0.00005 0.00006 0.00032 0.00031 -0.00047 -0.00002 -0.00033 -0.00029 0.00014 0.00017 0.00027 -0.00021 0.00024 -0.00024 -0.00008 -0.00023 0.00003 0.00022 -0.00001 0.00008 0.00005 -0.00012 -0.00004 0.00012 0.00007 0.00001 0.00012 -0.00003 -0.00003 0.00001 0.00003 0.00013 0.00009 -0.00001 0.00007 -0.00003 -0.00002 0.00009 -0.00007 0.00002 0.00011 -0.00014 0.00004 0.00000 -0.00004 0.00004 -0.00007 0.00003 -0.00005 -0.00004 -0.00012 -0.00004 -0.00006 0.00029 -0.00015 0.00018 0.00006 0.00001 -0.00010 0.00000 0.00035 0.00024 -0.00071 -0.00075 -0.00088 -0.00031 0.00040 -0.00014 -0.00005 -0.00029 0.00012 -0.00061 0.00029 0.00042 -0.00013 -0.00025 0.00027 -0.00011 -0.00009 -0.00042 0.00064 0.00030 -0.00045 -0.00006 -0.00011 0.00029 -0.00007 -0.00036 0.00001 0.00001 -0.00001 0.00008 0.00005 -0.00012 -0.00005 0.00014 0.00006 0.00001 0.00013 -0.00001 -0.00001 0.00004 0.00004 0.00013 0.00003 0.00001 0.00005 -0.00002 -0.00006 0.00012 -0.00006 0.00002 0.00015 -0.00017 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00007 -0.00011 -0.00012 0.00023 -0.00009 0.00030 0.00009 -0.00003 -0.00020 -0.00006 -0.00038 -0.00051 -0.00107 -0.00116 -0.00130 -0.00043 0.00072 -0.00010 0.00000 -0.00027 0.00030 -0.00091 0.00035 0.00049 0.00019 0.00006 -0.00020 -0.00013 -0.00041 -0.00071 0.00078 0.00047 -0.00019 -0.00027 0.00012 0.00004 3.43117 3.55296 2.60579 2.79664 2.56605 2.58340 2.57481 2.58965 2.68458 2.65857 2.06103 2.06884 2.07728 2.08431 2.08435 2.07674 2.07677 2.08117 1.75910 2.04620 2.02866 2.01629 2.09043 2.05225 2.14050 2.02247 2.11613 2.14458 2.08016 1.99503 2.20799 2.15046 2.02088 2.11185 1.81936 1.92898 1.92896 1.94013 1.93994 1.90558 1.91886 1.91922 1.83886 1.91971 1.93303 1.93278 -0.00036 3.14148 1.05471 -1.06146 3.13827 -0.00048 3.14134 3.13993 1.05395 -1.05752 3.14154 -0.00029 -3.14074 0.00057 3.14086 -0.00046 0.00007 3.14153 3.14133 -0.00026 -0.00003 3.14157 0.00015 -3.14130 -3.14145 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000020 0.002156 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234678e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 6 6 8 9 9 9 10 10 10 7 10 5 9 5 7 7 8 6 8 11 12 13 14 15 16 17 18 1.8157 1.8803 1.3789 1.4799 1.3579 1.367 1.3625 1.3704 1.4206 1.4068 1.0906 1.0948 1.0992 1.103 1.103 1.0989 1.099 1.1012 -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 = -0.0001|-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 = 0.0|-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 7 5 5 7 2 2 3 5 5 8 1 1 3 4 4 6 2 2 2 13 13 14 1 1 1 16 16 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 9 7 8 3 6 6 8 11 11 3 4 4 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 100.7872 117.238 116.2303 115.5262 119.7765 117.5788 122.6447 115.8782 121.2365 122.8853 119.1859 114.3039 126.5102 123.2103 115.7905 120.9992 104.241 110.5201 110.5249 111.1677 111.1572 109.1685 109.9476 109.9461 105.3537 109.9933 110.7658 110.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 9 9 5 5 5 7 7 5 5 8 8 7 7 2 2 3 3 5 5 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 10 10 10 5 5 9 9 9 5 5 7 7 7 7 8 8 6 6 6 6 8 8 8 3 4 16 17 18 3 6 13 14 15 2 6 1 4 1 3 6 12 8 11 8 11 4 12 4 0.0016 180.0228 60.4916 -60.7505 179.8842 -0.0026 179.9442 179.9105 60.387 -60.5758 179.9793 0.0353 -179.9711 0.0049 179.9471 -0.0298 0.016 180.004 180.0084 0.0262 -0.0464 179.9714 0.0193 -179.9681 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.142 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.986128 0.000000 2.669788 2.318467 0.000000 2.669970 4.098681 2.409780 0.000000 3.909593 1.369604 1.349125 2.729220 0.000000 4.466175 2.371764 2.406984 2.406869 1.379994 0.000000 1.781181 3.522476 1.346654 1.346591 2.272961 2.684994 0.000000 3.909877 3.598499 2.729394 1.349255 2.335816 1.379835 2.273102 0.000000 5.034001 1.422802 2.624352 4.894225 2.378110 3.650779 3.970960 4.711491 0.000000 1.815287 4.909541 2.911279 3.987016 4.212267 5.152148 2.790406 4.993746 4.514475 0.000000 5.548343 2.645707 3.389753 3.384931 2.163768 1.082185 3.767164 2.156395 4.058117 6.180806 0.000000 4.731060 4.509091 3.813320 2.061090 3.339769 2.149599 3.242864 1.084821 5.713097 5.947715 2.508604 0.000000 6.119585 2.044476 3.705859 5.914934 3.282102 4.415496 5.050546 5.601168 1.094047 5.504963 4.605320 6.545525 0.000000 4.739124 2.083478 2.614806 4.913427 2.698197 3.997375 3.884864 4.904513 1.095198 4.300019 4.523334 5.932843 1.770646 0.000000 4.738055 2.083627 2.613829 4.912672 2.697347 3.996796 3.884106 4.903804 1.095182 3.908757 4.522929 5.932211 1.770609 1.803315 0.000000 2.425172 4.733645 2.955689 4.021718 4.085539 4.978618 2.939581 4.889025 4.411567 1.093381 5.949085 5.819833 5.360221 4.465426 3.632773 0.000000 2.427330 4.436558 2.721128 4.359635 3.980462 5.117166 3.033761 5.204913 3.803179 1.093337 6.094132 6.235678 4.737230 3.443379 3.275402 1.786962 0.000000 2.405222 5.976229 3.991499 4.870107 5.302817 6.219872 3.758442 5.972300 5.483362 1.093286 7.258395 6.878383 6.426265 5.205510 4.832323 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-0.00646 0.00038 -0.04341 -0.00657 -0.00412 0.07075 -0.05579 -0.23562 -0.03078 -0.01602 -0.43229 -0.58909 -0.65995 -0.16244 -0.23547 -0.54657 1.51808 -0.92819 -0.12447 -0.25364 -0.06985 -0.09855 0.31359 0.33098 -0.34203 0.16820 0.41983 0.46479 0.47310 -0.26207 -0.17726 -0.18564 0.06613 -0.68226 -1.04114 0.21098 0.23978 0.50563 0.40824 0.56176 -0.34100 -0.09393 -0.17944 -0.46540 -0.35205 0.13744 -0.81832 0.04293 0.15352 -0.34524 0.38469 0.26217 0.40768 -0.23223 -0.85373 0.33679 -0.16016 -0.92081 -0.51607 -0.12566 0.77976 -0.23364 1.03294 -0.62401 -0.44006 1.46079 -1.20251 -1.56010 -0.28026 -0.04418 -0.09453 0.31154 -0.12198 0.01735 0.01310 -0.02040 0.06340 -0.02201 -0.03561 -0.01428 -0.00049 -0.14708 0.00374 -0.00769 0.03955 -0.00589 0.01299 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74104 1.22736 0.97744 1.00789 1.08752 0.81309 1.79566 1.79394 1.80714 0.21114 0.21093 0.20958 0.66700 0.65217 0.81077 0.47775 0.36630 0.82451 1.13225 0.85942 0.94474 0.87139 1.17555 1.00282 1.28577 0.35925 0.13408 0.46043 1.15963 0.83036 0.87965 0.71735 0.92613 1.14747 0.90229 -0.13875 0.26361 0.31236 1.15972 0.83035 0.89014 0.71714 1.07906 1.00479 0.86451 0.12720 -0.00670 0.27547 1.17441 0.81403 0.79149 0.21188 0.83386 0.91327 0.79904 0.00540 0.04314 0.18511 1.17423 0.81416 0.75068 0.47005 0.96067 0.90780 0.81645 0.15689 0.00968 0.23999 1.17436 0.81425 0.77453 0.53371 0.89597 0.89257 0.79288 0.09057 0.23484 0.23644 1.17441 0.81410 0.77674 0.45005 0.88254 0.97859 0.73711 0.09653 0.15954 0.20693 1.17427 0.81431 0.75145 0.65986 0.97958 0.70602 0.98201 0.19856 0.06638 0.20017 1.17419 0.81436 0.72517 0.81247 0.96235 0.83991 0.93495 0.22352 0.15317 0.23099 0.51090 0.22415 0.52011 0.21926 0.51645 0.24659 0.51400 0.24865 0.51452 0.25223 0.50915 0.22117 0.50835 0.21262 0.50839 0.23214 -2.1863 -2.3361 -0.8099 3.3005 -69.4584 -57.0567 -66.9814 -6.7495 -2.0824 0.2975 -4.9595 7.4421 -2.4826 -6.7495 -2.0824 0.2975 -62.9961 13.4455 -5.2926 -37.0883 -14.3551 -5.8378 -21.1732 4.7356 -3.4983 5.0186 -1448.2216 -794.6163 -103.9505 -27.8932 -22.6834 13.7185 -8.4958 -16.4731 2.2746 -331.7751 -267.2443 -165.4391 4.4201 -6.0295 12.2839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.121280 0.000000 2.754358 2.367505 0.000000 2.681368 4.159343 2.437533 0.000000 3.999481 1.378924 1.357896 2.780564 0.000000 4.543435 2.394481 2.437895 2.443165 1.420646 0.000000 1.815731 3.588538 1.367034 1.362506 2.313775 2.728602 0.000000 3.956352 3.651728 2.769839 1.370446 2.396212 1.406782 2.311671 0.000000 5.242023 1.479914 2.734061 5.025302 2.441223 3.741186 4.101032 4.836639 0.000000 1.880340 4.955220 2.908678 4.121341 4.252401 5.271086 2.847906 5.149836 4.533316 0.000000 5.634047 2.640550 3.420628 3.437119 2.194222 1.090616 3.819145 2.198763 4.114097 6.305568 0.000000 4.774203 4.566106 3.863815 2.093369 3.409535 2.182652 3.291070 1.094777 5.842338 6.136749 2.562880 0.000000 6.340921 2.049068 3.803228 6.012220 3.304817 4.443535 5.166116 5.672240 1.099180 5.567664 4.582945 6.612530 0.000000 4.937443 2.133321 2.708847 5.036819 2.748978 4.084834 4.003012 5.025519 1.102973 4.087821 4.583253 6.060751 1.816677 0.000000 4.940121 2.133398 2.711530 5.038772 2.750383 4.085280 4.005514 5.026590 1.102995 4.090589 4.582870 6.061592 1.816582 1.797795 0.000000 2.480584 4.595004 2.799749 4.325646 4.044701 5.157327 3.027859 5.205213 4.069369 1.098944 6.136990 6.226087 5.061847 3.847907 3.404962 0.000000 2.480576 4.599757 2.803577 4.327808 4.048945 5.161496 3.030237 5.208451 4.074182 1.098961 6.141472 6.229097 5.066011 3.406771 3.855743 1.800344 0.000000 2.417634 6.043777 4.001296 4.972931 5.349992 6.331278 3.795556 6.105623 5.538347 1.101238 7.379677 7.042119 6.535644 5.042652 5.044492 1.810677 1.810447 0.000000 1.6106356 0.9080419 0.5850572 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3068 LenP2D= 10605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.406180977110 -815.432218042602 -0.026037065492 -815.563902117264 -0.131684074662 -815.567416492058 -0.003514374794 -815.575708826179 -0.008292334121 -815.576669087727 -0.000960261548 -815.576743757197 -0.000074669470 -815.576748390595 -0.000004633399 -815.576749383711 -0.000000993116 -815.576781385529 -0.000032001818 -815.576781459181 -0.000000073652 -815.576781422930 0.000000036251 -815.576781536974 -0.000000114044 -815.576781539487 -0.000000002512 -815.576781539545 -0.000000000058 -815.576781539544 0.000000000001 -815.576781539548 -0.000000000005 -815.576781540 17 8.133314103932e+02 -3.115677007818e+03 8.890446377569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60175890e-01 -9.19092571e-01 -3.18632891e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027250590 0.019598354 0.008800799 -0.018106159 0.022881825 -0.003485155 -0.005654251 -0.003400011 -0.000893278 0.014845871 0.005945220 0.002243677 -0.003951786 -0.033339829 0.001618363 -0.019758781 0.016137290 -0.003162692 0.009851545 -0.006818848 -0.001207100 0.004594737 0.021892914 0.000712709 -0.000463646 -0.027601598 0.002588528 -0.007329342 -0.020136002 -0.004499360 -0.005803008 0.000383890 -0.000770760 -0.001673501 0.007170644 -0.000674566 -0.007719429 0.002647730 -0.000878516 0.006621142 -0.001992953 0.002827357 0.006939408 -0.002408737 -0.001446617 -0.002555554 0.000123142 -0.004346768 -0.004003307 -0.002740060 0.000869313 0.006915470 0.001657029 0.001704066 0.033339829 0.010911298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.589365049026 -815.589377132169 -0.000012083144 -815.589376743180 0.000000388990 -815.589377233266 -0.000000490086 -815.589377239322 -0.000000006055 -815.589377241878 -0.000000002557 -815.589377241946 -0.000000000067 -815.589377241976 -0.000000000030 -815.589377241983 -0.000000000007 -815.589377242 9 8.126447106649e+02 -3.093093339685e+03 8.782381687827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22729 0.97835 1.00735 1.09317 0.82946 1.79379 1.79074 1.81013 0.21154 0.21168 0.20932 0.64042 0.60700 0.84560 0.46575 0.33530 0.91858 1.13235 0.85933 0.94972 0.88966 1.15640 0.98753 1.28420 0.35950 0.16273 0.46826 1.15964 0.83041 0.87563 0.72802 0.91799 1.14370 0.90317 -0.14446 0.27248 0.32362 1.15976 0.83034 0.88968 0.73569 1.06267 0.99753 0.86712 0.13490 0.00807 0.29006 1.17446 0.81410 0.78961 0.24110 0.83037 0.89914 0.78700 0.00803 0.04858 0.19110 1.17430 0.81421 0.75068 0.49494 0.94958 0.88792 0.80713 0.15486 0.01176 0.25368 1.17444 0.81428 0.77344 0.54032 0.88000 0.87792 0.78395 0.07649 0.21796 0.24143 1.17448 0.81415 0.77588 0.46921 0.86821 0.96955 0.72959 0.09179 0.15169 0.21652 1.17437 0.81430 0.75251 0.67697 0.97836 0.67032 0.97841 0.19627 0.06599 0.20137 1.17428 0.81433 0.72689 0.81143 0.95349 0.77733 0.96180 0.20718 0.14131 0.25908 0.50777 0.23516 0.51498 0.23124 0.51303 0.25110 0.51027 0.25199 0.51028 0.25208 0.50605 0.22163 0.50608 0.22166 0.50598 0.24860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.283451 -0.249682 -0.010201 0.024178 0.216511 -0.299067 -0.380225 -0.261073 -0.508872 -0.827113 0.257077 0.253777 0.235865 0.237739 0.237641 0.272320 0.272258 0.245415 0.00000 -8.42129402e-01 -1.10556304e+00 3.03625218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1405 -2.8101 0.0772 3.5333 -68.6896 -56.5017 -67.7669 -6.6473 0.1670 0.7737 -4.3702 7.8177 -3.4475 -6.6473 0.1670 0.7737 -67.3403 5.0731 23.1503 -40.1114 -18.4814 7.4175 -23.1899 0.5117 7.5873 1.4513 -1497.8868 -839.9899 -94.8264 -33.7134 41.3719 3.9502 -5.0636 47.8592 -7.0096 -347.9558 -281.8089 -170.9870 3.5753 13.3086 7.5785 0 -815.5893772 4.383E-9 3.912E-5 -3.2491358,5.812301,-2.5631651,-4.9421232,0.1241623,0.5752533 C01 [X(C6H8N2O1S1)] -0.8421294 -1.105563 0.0303625 @ -0.000027508 -0.000063181 -0.000018643 -0.000000017 0.000020770 0.000019428 -0.000034388 -0.000019998 0.000052504 -0.000056156 0.000053500 -0.000009582 -0.000012663 0.000019655 -0.000119661 -0.000025042 -0.000085507 0.000046159 0.000044070 -0.000000183 -0.000012651 0.000097828 0.000007490 0.000029055 0.000076799 -0.000031018 0.000014385 -0.000019666 0.000120254 0.000035147 -0.000014367 0.000025478 -0.000002610 -0.000000991 0.000003647 -0.000012461 -0.000029343 -0.000021754 0.000004803 -0.000014031 0.000000466 0.000008560 -0.000019146 0.000010688 -0.000007441 0.000000928 0.000000373 -0.000014136 -0.000000994 -0.000020504 0.000001862 0.000034687 -0.000020176 -0.000014718 148.142 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000144781 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19037.inp" -scrdir="/scratch/" chk=000144781-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000149 0.000043 0.004567 0.001413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107446e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.6210793632 124 284 124 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.121280 0.000000 2.754359 2.367505 0.000000 2.681367 4.159344 2.437533 0.000000 3.999481 1.378924 1.357896 2.780563 0.000000 4.543434 2.394482 2.437895 2.443165 1.420646 0.000000 1.815731 3.588538 1.367034 1.362507 2.313774 2.728602 0.000000 3.956351 3.651728 2.769839 1.370446 2.396212 1.406782 2.311671 0.000000 5.242023 1.479914 2.734060 5.025302 2.441224 3.741186 4.101032 4.836639 0.000000 1.880341 4.955219 2.908679 4.121341 4.252401 5.271086 2.847906 5.149836 4.533316 0.000000 5.634046 2.640550 3.420627 3.437119 2.194221 1.090615 3.819145 2.198763 4.114097 6.305567 0.000000 4.774202 4.566106 3.863815 2.093369 3.409535 2.182652 3.291070 1.094777 5.842338 6.136749 2.562880 0.000000 6.340921 2.049068 3.803228 6.012220 3.304818 4.443535 5.166116 5.672240 1.099181 5.567664 4.582944 6.612530 0.000000 4.937443 2.133320 2.708846 5.036819 2.748979 4.084834 4.003011 5.025519 1.102972 4.087820 4.583252 6.060751 1.816677 0.000000 4.940121 2.133398 2.711530 5.038773 2.750384 4.085280 4.005514 5.026590 1.102995 4.090589 4.582870 6.061592 1.816582 1.797794 0.000000 2.480585 4.595004 2.799749 4.325646 4.044701 5.157328 3.027859 5.205213 4.069369 1.098943 6.136990 6.226088 5.061848 3.847907 3.404962 0.000000 2.480576 4.599757 2.803578 4.327808 4.048946 5.161496 3.030237 5.208451 4.074182 1.098961 6.141471 6.229097 5.066012 3.406771 3.855744 1.800344 0.000000 2.417635 6.043777 4.001296 4.972931 5.349992 6.331279 3.795556 6.105623 5.538346 1.101238 7.379677 7.042119 6.535644 5.042652 5.044492 1.810676 1.810446 0.000000 C6H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:9,10,6,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:18SON2N2C3C3C3C3CCHHHHHHHH/rB:;;;s2s3;s5;s1s3s4;s4s6;s2;s1;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.6106354 0.9080420 0.5850572 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= 3240 NPrTT= 16164 LenC2= 3068 LenP2D= 10605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -815.419931254036 -815.432713211878 -0.012781957842 -815.576026733569 -0.143313521691 -815.578411926582 -0.002385193012 -815.588168140453 -0.009756213871 -815.589407107682 -0.001238967229 -815.589511713345 -0.000104605663 -815.589518049037 -0.000006335692 -815.589519510536 -0.000001461499 -815.589381725885 0.000137784652 -815.589381808656 -0.000000082771 -815.589381752292 0.000000056364 -815.589381875342 -0.000000123049 -815.589381880899 -0.000000005557 -815.589381880985 -0.000000000086 -815.589381881002 -0.000000000017 -815.589381881001 0.000000000001 -815.589381881 17 8.126446558806e+02 -3.093093168373e+03 8.782380512479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31066917. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 3.14D+02 1.05D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 8.46D+01 2.07D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 6.87D-01 1.28D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 4.77D-04 2.06D-03. 39 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 7.71D-08 6.95D-05. 9 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 9.84D-12 4.83D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.21D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 266 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.489 7.154 119.463 0.007 0.003 47.599 269.886 3.646 227.824 0.018 0.011 71.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418S 2017-07-22T00:26:11.000+02:00 -88.09775 -18.81534 -14.01809 -14.00839 -10.01762 -10.00000 -9.95824 -9.95728 -9.92566 -9.92160 -7.69885 -5.72215 -5.71653 -5.70851 -1.00041 -0.91693 -0.82408 -0.75199 -0.70860 -0.66367 -0.62303 -0.58322 -0.56310 -0.49623 -0.48157 -0.43115 -0.42684 -0.41285 -0.40300 -0.39347 -0.37833 -0.37778 -0.35130 -0.32324 -0.31436 -0.29625 -0.28479 -0.25973 -0.23994 -0.21349 -0.20115 -0.07109 -0.06051 0.00209 0.03161 0.03649 0.06752 0.08837 0.10902 0.12511 0.13829 0.14271 0.15405 0.17064 0.17440 0.17648 0.18955 0.20519 0.21739 0.22849 0.24279 0.24970 0.25739 0.26309 0.27562 0.30452 0.32187 0.32843 0.33321 0.34433 0.35289 0.36830 0.38329 0.40305 0.41184 0.42040 0.45511 0.47736 0.50897 0.53569 0.55525 0.58278 0.60234 0.60815 0.62704 0.66766 0.68301 0.69196 0.72862 0.76463 0.78617 0.80187 0.82317 0.86469 0.91236 0.92343 0.94354 0.97790 1.02790 1.03914 1.07939 1.08742 1.08832 1.14115 1.18634 1.20345 1.29948 1.40914 1.42587 1.74167 5.11604 5.12608 5.19584 7.40877 22.33806 22.43041 22.49719 22.50445 22.54727 22.66397 31.50036 31.52761 41.52728 191.65968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C H H H H H H H H 0.283408 -0.249676 -0.010106 0.024206 0.216434 -0.299020 -0.380266 -0.261093 -0.508868 -0.827106 0.257079 0.253775 0.235868 0.237737 0.237636 0.272324 0.272255 0.245415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.283408 -0.249676 -0.010106 0.024206 0.216434 -0.041941 -0.380266 -0.007318 0.202372 -0.037113 0.00000 8.20323592e-01 -1.12223759e+00 6.42557271e-04 1.33488879e+02 7.15416271e+00 1.19463312e+02 6.55922506e-03 2.75067786e-03 4.75994646e+01 -9.3709 -8.4727 -0.0027 -0.0008 0.0018 3.6908 67.4563 107.1230 117.9185 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 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 67.4448 107.1126 117.9103 130.4700 131.6305 168.1999 224.4082 227.7760 347.8623 403.4095 437.7217 449.8595 580.6908 643.0206 659.5629 689.8538 765.0013 828.8423 853.0365 926.8675 962.2410 974.6695 977.3659 992.7316 1062.0473 1111.7300 1143.8933 1191.7278 1260.0079 1285.5589 1299.8430 1347.6060 1381.0910 1436.1204 1438.4450 1450.1668 1450.8970 1464.0405 1522.2425 1533.2111 3002.6230 3021.9875 3104.5803 3145.1787 3145.9139 3151.3450 3151.7292 3203.8207 3.1397 1.3653 1.4683 1.4997 3.4560 4.5072 3.2640 6.1381 5.7894 8.4302 3.5607 6.2682 5.7872 5.9912 7.1786 8.4241 5.2430 1.4775 6.9270 9.6684 1.3945 4.9613 1.1795 1.4003 1.6513 1.2536 1.4960 2.6592 8.6229 3.8491 2.8869 1.2020 1.7120 1.0532 1.3711 1.0517 1.0692 1.0574 5.8699 5.6838 1.0294 1.0282 1.1045 1.1043 1.1043 1.1056 1.0919 1.0966 0.0084 0.0092 0.0120 0.0150 0.0353 0.0751 0.0968 0.1876 0.4128 0.8083 0.4020 0.7474 1.1498 1.4595 1.8399 2.3620 1.8078 0.5980 2.9698 4.8937 0.7608 2.7769 0.6638 0.8131 1.0974 0.9128 1.1533 2.2252 8.0658 3.7480 2.8738 1.2861 1.9240 1.2797 1.6715 1.3031 1.3261 1.3353 8.0140 7.8721 5.4680 5.5325 6.2723 6.4359 6.4389 6.4693 6.3904 6.6320 0.9805 0.4273 3.3492 2.2412 0.0693 5.8362 7.7329 6.2345 13.5065 3.8324 0.9368 0.1161 2.8092 0.1503 0.1482 9.3252 0.0563 53.1699 52.6387 7.5011 0.0821 72.0649 9.0003 0.0137 6.6383 0.2412 33.8424 105.0412 12.6457 151.8402 84.1003 9.0857 206.6038 11.9236 18.3249 18.0027 20.1673 34.1374 223.4505 294.5405 35.2027 22.2069 28.5637 30.8098 2.7061 14.2787 19.8046 2.2487 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.30 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 0.16 -0.07 -0.12 0.26 0.07 0.12 0.26 0.14 -0.19 -0.46 -0.14 0.20 -0.46 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.02 0.09 0.08 -0.15 -0.09 -0.08 -0.15 0.47 0.04 -0.29 -0.47 -0.04 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