Gaussian 09 GINC-KIMIK2121 CBGUSER 000146886 EM64L-G09RevD.01 20-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 118.13589999999999 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11517.inp" -scrdir="/scratch/" chk=000146886.chk nprocshared=8 mem=21GB #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 000146886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 6 3 5 11 4 9 7 8 10 6 12 13 14 15 16 17 18 19 20 21 1.8212 1.8079 1.4647 1.4635 1.0187 1.5201 1.097 1.5296 1.5296 1.0993 1.5219 1.0979 1.0947 1.0946 1.0932 1.0956 1.0962 1.0938 1.0956 1.0957 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 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 3 3 3 5 1 1 1 2 2 4 3 3 3 7 7 8 2 2 2 6 6 12 1 1 1 5 5 14 4 4 4 16 16 17 4 4 4 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 5 11 11 2 4 9 4 9 9 7 8 10 8 10 10 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 93.0578 107.103 110.5391 110.2718 107.4126 111.0112 107.4353 110.3927 109.55 110.9277 110.8248 110.8298 110.182 110.3169 107.5739 106.9883 107.1477 110.3823 110.4584 110.9439 110.5649 107.3735 103.9444 109.0642 111.1234 111.4192 112.0127 109.1725 111.385 110.3968 112.6566 107.4288 108.4361 106.2742 111.2768 110.624 111.9444 107.7022 108.2649 106.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 5 5 5 11 11 11 3 3 3 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 2 2 2 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 2 4 9 5 14 15 1 4 9 1 4 9 6 12 13 6 12 13 7 8 10 7 8 10 7 8 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 14 15 1 14 15 1 14 15 8.423 129.1974 -109.3574 18.2512 -100.6905 138.9109 -34.2213 -155.3851 82.1763 -154.3799 84.4563 -37.9823 49.8117 -71.0996 170.3067 170.1409 49.2296 -69.3641 59.3599 -177.8087 -59.5858 178.3583 -58.8102 59.4126 -60.0149 62.8165 -178.9606 53.6506 172.9118 -68.4555 -69.4774 49.7838 168.4164 174.1583 -66.5805 52.0522 -56.6525 -176.3365 64.6464 66.4726 -53.2113 -172.2285 -176.7984 63.5176 -55.4995 -41.3656 75.9516 -161.4252 79.1894 -163.4933 -40.8702 -161.7929 -44.4757 78.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 3008 LenP2D= 10501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.90D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00339 0.00388 0.00544 0.00651 0.01336 0.03695 0.03735 0.04396 0.04781 0.04898 0.05257 0.05487 0.05496 0.05581 0.05625 0.05674 0.05818 0.06314 0.08300 0.08610 0.08777 0.10533 0.10875 0.11841 0.15277 0.15896 0.15999 0.16010 0.16015 0.16047 0.16097 0.17102 0.17603 0.19408 0.20962 0.21398 0.24451 0.29154 0.29492 0.29951 0.32091 0.32930 0.33833 0.33995 0.34098 0.34155 0.34183 0.34186 0.34246 0.34326 0.34389 0.34483 0.34538 0.35276 0.36971 0.44436 RFO step: Lambda=-7.78896970D-08. 1 2 0.00081220 0.00000065 0.00000233 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.65381 3.58924 2.78679 2.78949 1.94036 2.91632 2.10863 2.92039 2.93003 2.09182 2.90927 2.11054 2.08967 2.07933 2.08087 2.09314 2.08879 2.08859 2.09412 2.08871 2.08877 1.59991 1.96110 1.98143 2.00524 1.80982 1.95078 1.82581 1.96776 1.98442 1.91802 1.93710 1.92842 1.86022 1.93046 1.90764 1.89821 1.83225 1.98507 1.91329 1.90345 1.93850 1.89146 1.82203 1.90108 1.89044 1.94547 1.96417 1.93556 1.93797 1.92953 1.94237 1.88077 1.88788 1.88311 1.93934 1.92437 1.94902 1.87606 1.89801 1.87438 0.12282 2.24729 -1.96127 0.34894 -1.73097 2.44541 -0.61756 -2.73064 1.35443 -2.93003 1.24007 -0.95804 0.92482 -1.15455 3.00825 -3.05771 1.14610 -0.97429 1.08042 -3.05464 -0.99513 3.11113 -1.02394 1.03558 -0.93864 1.20948 -3.01419 1.06393 -3.13264 -1.04020 -1.08301 1.00361 3.09604 3.11072 -1.08586 1.00658 -1.01855 -3.09679 1.10403 1.13342 -0.94482 -3.02718 -3.05464 1.15030 -0.93206 -0.73784 1.31175 -2.78409 1.39545 -2.83815 -0.65080 -2.80432 -0.75473 1.43261 0.00004 0.00008 0.00006 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00022 0.00052 0.00029 0.00016 0.00023 -0.00004 -0.00001 -0.00010 0.00001 0.00010 -0.00008 -0.00003 -0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00035 -0.00065 -0.00033 -0.00007 0.00001 0.00011 -0.00020 -0.00015 0.00030 -0.00014 -0.00001 -0.00024 0.00007 0.00013 0.00018 -0.00003 0.00008 -0.00031 0.00002 -0.00015 0.00037 -0.00003 0.00002 -0.00026 0.00017 -0.00002 0.00010 -0.00011 0.00008 -0.00017 0.00001 -0.00002 0.00023 -0.00009 -0.00006 -0.00001 0.00003 0.00011 0.00002 0.00051 0.00023 0.00066 -0.00024 -0.00042 -0.00040 -0.00059 -0.00045 -0.00057 0.00085 0.00099 0.00087 0.00045 0.00040 0.00010 -0.00116 -0.00121 -0.00151 -0.00028 -0.00029 -0.00022 -0.00048 -0.00050 -0.00042 -0.00060 -0.00061 -0.00054 -0.00062 -0.00063 -0.00040 -0.00056 -0.00057 -0.00034 -0.00091 -0.00092 -0.00069 -0.00017 -0.00011 -0.00009 -0.00030 -0.00024 -0.00022 0.00002 0.00007 0.00009 -0.00012 -0.00004 0.00022 -0.00003 0.00006 0.00032 0.00034 0.00043 0.00069 0.00010 0.00025 -0.00005 0.00001 0.00002 -0.00019 -0.00005 0.00003 0.00006 -0.00005 -0.00004 -0.00005 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00011 -0.00031 -0.00007 -0.00024 -0.00002 -0.00011 -0.00010 0.00005 0.00006 0.00009 0.00000 0.00006 -0.00011 0.00010 -0.00008 0.00002 0.00002 -0.00016 0.00010 -0.00010 0.00011 0.00003 0.00010 -0.00016 0.00001 -0.00007 0.00001 0.00011 -0.00001 -0.00003 0.00010 -0.00002 0.00000 -0.00006 0.00004 0.00003 0.00012 -0.00005 -0.00006 -0.00009 0.00117 0.00116 0.00115 -0.00088 -0.00077 -0.00081 -0.00115 -0.00103 -0.00125 -0.00043 -0.00031 -0.00052 0.00054 0.00074 0.00074 -0.00011 0.00009 0.00008 -0.00010 0.00007 0.00006 -0.00016 0.00001 0.00000 0.00003 0.00020 0.00019 0.00040 0.00036 0.00033 0.00025 0.00021 0.00018 0.00021 0.00017 0.00015 -0.00007 -0.00006 -0.00004 0.00004 0.00006 0.00008 0.00002 0.00004 0.00005 0.00034 0.00017 0.00026 0.00011 -0.00006 0.00003 0.00015 -0.00001 0.00008 0.00015 0.00047 0.00048 0.00030 0.00018 0.00004 -0.00008 0.00002 -0.00005 -0.00003 0.00005 -0.00012 -0.00002 -0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00007 -0.00065 -0.00072 -0.00058 -0.00008 -0.00010 0.00001 -0.00016 -0.00009 0.00039 -0.00014 0.00006 -0.00035 0.00017 0.00006 0.00020 0.00000 -0.00008 -0.00022 -0.00008 -0.00004 0.00040 0.00008 -0.00015 -0.00026 0.00009 0.00000 0.00021 -0.00012 0.00005 -0.00007 -0.00001 -0.00002 0.00017 -0.00005 -0.00003 0.00011 -0.00001 0.00005 -0.00007 0.00168 0.00139 0.00181 -0.00112 -0.00120 -0.00121 -0.00174 -0.00148 -0.00181 0.00042 0.00068 0.00035 0.00100 0.00114 0.00084 -0.00126 -0.00112 -0.00142 -0.00037 -0.00022 -0.00015 -0.00064 -0.00048 -0.00042 -0.00057 -0.00041 -0.00035 -0.00022 -0.00027 -0.00007 -0.00031 -0.00036 -0.00016 -0.00070 -0.00075 -0.00055 -0.00024 -0.00017 -0.00013 -0.00026 -0.00019 -0.00015 0.00004 0.00011 0.00015 0.00022 0.00013 0.00048 0.00008 0.00000 0.00035 0.00050 0.00041 0.00076 3.65396 3.58971 2.78727 2.78978 1.94054 2.91637 2.10855 2.92040 2.92998 2.09178 2.90932 2.11041 2.08965 2.07927 2.08087 2.09314 2.08876 2.08857 2.09410 2.08872 2.08875 1.59984 1.96045 1.98071 2.00466 1.80975 1.95067 1.82582 1.96760 1.98433 1.91841 1.93696 1.92847 1.85987 1.93063 1.90770 1.89841 1.83226 1.98499 1.91307 1.90336 1.93846 1.89186 1.82211 1.90093 1.89017 1.94556 1.96416 1.93578 1.93785 1.92959 1.94231 1.88076 1.88786 1.88328 1.93929 1.92434 1.94913 1.87604 1.89807 1.87430 0.12450 2.24868 -1.95946 0.34782 -1.73217 2.44420 -0.61930 -2.73213 1.35262 -2.92961 1.24075 -0.95769 0.92582 -1.15341 3.00909 -3.05898 1.14498 -0.97571 1.08005 -3.05486 -0.99528 3.11049 -1.02442 1.03516 -0.93920 1.20907 -3.01453 1.06371 -3.13291 -1.04027 -1.08332 1.00324 3.09588 3.11002 -1.08660 1.00603 -1.01878 -3.09696 1.10390 1.13317 -0.94501 -3.02733 -3.05460 1.15041 -0.93191 -0.73762 1.31188 -2.78361 1.39554 -2.83815 -0.65045 -2.80382 -0.75432 1.43337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.003323 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014665e-07 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 6 3 5 11 4 9 7 8 10 6 12 13 14 15 16 17 18 19 20 21 1.9335 1.8993 1.4747 1.4761 1.0268 1.5433 1.1158 1.5454 1.5505 1.1069 1.5395 1.1168 1.1058 1.1003 1.1011 1.1076 1.1053 1.1052 1.1082 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 1 1 1 2 2 4 3 3 3 7 7 8 2 2 2 6 6 12 1 1 1 5 5 14 4 4 4 16 16 17 4 4 4 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 5 11 11 2 4 9 4 9 9 7 8 10 8 10 10 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 91.6682 112.3627 113.5278 114.8917 103.6952 111.7712 104.611 112.7441 113.6991 109.8942 110.9874 110.4901 106.5826 110.6073 109.3 108.7596 104.9803 113.736 109.6235 109.0594 111.0679 108.3729 104.3944 108.9237 108.314 111.4671 112.5385 110.8997 111.0374 110.5541 111.2898 107.7599 108.1677 107.8944 111.1161 110.258 111.6708 107.4901 108.7482 107.3939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 5 5 5 11 11 11 3 3 3 11 11 11 1 1 1 2 2 2 9 9 9 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 2 2 2 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 2 4 9 5 14 15 1 4 9 1 4 9 6 12 13 6 12 13 7 8 10 7 8 10 7 8 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 14 15 1 14 15 1 14 7.0371 128.7605 -112.3722 19.9931 -99.1772 140.1116 -35.3834 -156.4544 77.6032 -167.8783 71.0507 -54.8917 52.9885 -66.1508 172.36 -175.1941 65.6667 -55.8225 61.9037 -175.0182 -57.0166 178.2546 -58.6673 59.3342 -53.7799 69.2982 -172.7002 60.9588 -179.487 -59.5992 -62.0518 57.5025 177.3902 178.2309 -62.2149 57.6729 -58.3584 -177.4333 63.2563 64.9404 -54.1344 -173.4449 -175.0179 65.9073 -53.4031 -42.2749 75.1578 -159.5167 79.9536 -162.6137 -37.2883 -160.6756 -43.2429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656820 0.000000 1.821174 1.464745 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0.00773 0.19210 -0.81932 0.24939 -0.54714 0.04535 0.73139 -1.07884 0.07347 -0.15039 0.60730 -0.22027 -0.67476 -0.09206 0.41739 -0.97081 1.70529 -1.27234 -0.29777 -0.24183 -1.15186 -0.64310 0.12589 0.08553 0.01367 0.01982 -0.02694 0.01070 -0.04353 0.03840 0.11366 -0.05609 0.06039 0.07149 0.00864 0.00242 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74101 1.22741 0.97686 1.00885 1.06993 0.84021 1.79113 1.79608 1.81064 0.21196 0.21146 0.20899 0.60870 0.66837 0.85704 0.35852 0.50535 0.86070 1.15941 0.83086 0.84164 0.76824 0.90581 0.92473 1.21220 0.07851 0.10267 0.42958 1.17436 0.81402 0.71966 0.75114 0.88902 0.78328 0.93450 0.07657 0.07928 0.33542 1.17432 0.81410 0.73091 0.48645 0.85631 0.85992 0.91190 -0.02600 0.02293 0.14897 1.17429 0.81423 0.73495 0.59350 0.82086 0.89304 0.93898 0.08537 0.13894 0.18810 1.17424 0.81421 0.72299 0.74740 0.88315 0.85772 0.95183 0.17092 0.10451 0.27012 1.17422 0.81430 0.72494 0.69040 0.90824 0.90005 0.91699 0.20408 0.17970 0.21069 1.17422 0.81429 0.72609 0.68830 0.91137 0.89419 0.91833 0.22608 0.17416 0.22119 0.52162 0.19838 0.51613 0.23593 0.51110 0.22453 0.52070 0.27360 0.51941 0.24177 0.51379 0.20932 0.51293 0.23051 0.51485 0.27856 0.51508 0.27080 0.51427 0.24313 0.51524 0.28146 0.51447 0.26300 0.51570 0.24868 -0.6401 -1.8697 0.9686 2.2008 -52.5573 -60.1514 -58.6743 1.2593 -0.0535 -2.9194 4.5704 -3.0238 -1.5467 1.2593 -0.0535 -2.9194 -5.8956 -39.2329 -3.1938 1.4493 -7.8472 -6.0048 4.0695 -10.6282 0.7563 2.3119 -1069.5171 -507.5270 -123.8711 17.2482 -6.9956 33.4684 -8.0200 4.6955 -3.5419 -269.5045 -204.0564 -111.6769 -0.6820 0.0456 8.9359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695065 0.000000 1.933511 1.474704 0.000000 2.886789 2.513193 1.543252 0.000000 2.726069 1.476134 2.451567 3.792628 0.000000 1.899346 2.392472 2.749508 3.952867 1.539517 0.000000 3.283866 3.868703 2.545249 1.545402 4.960166 4.859847 0.000000 4.288057 2.993313 2.541826 1.550503 4.451728 5.039730 2.545394 0.000000 2.464151 2.177760 1.115840 2.190589 2.912552 3.388955 2.743455 2.865775 0.000000 2.985460 2.721208 2.140567 1.106941 3.912427 3.837967 2.178161 2.175617 3.073638 0.000000 3.655142 1.026795 2.106654 2.863265 2.123487 3.340473 4.268708 2.783743 2.503422 3.208925 0.000000 3.077106 2.180260 2.821646 4.317645 1.116849 2.177247 5.308432 4.913995 2.850849 4.665932 2.586040 0.000000 3.719738 2.120888 3.400280 4.577926 1.105806 2.194735 5.878880 5.042931 3.913539 4.556093 2.461591 1.802419 0.000000 2.484716 2.780965 3.287542 4.172522 2.195617 1.100336 5.167087 5.247374 4.144104 3.760830 3.705809 3.089968 2.459303 0.000000 2.476776 3.357867 3.636771 4.929300 2.209574 1.101147 5.681697 6.047767 4.066288 4.874147 4.237357 2.419099 2.715768 1.813207 0.000000 3.700895 4.197264 2.815575 2.200929 5.231196 5.298871 1.107640 2.821783 2.552385 3.106483 4.466264 5.358430 6.205769 5.792170 6.026718 0.000000 4.264558 4.694293 3.508696 2.193059 5.890130 5.785740 1.105339 2.776659 3.771549 2.538012 5.002594 6.320002 6.735227 5.956732 6.655181 1.787609 0.000000 2.816481 4.175187 2.807492 2.202300 5.017752 4.586929 1.105232 3.516372 3.078573 2.519768 4.786782 5.366521 5.986301 4.877701 5.290836 1.792153 1.787190 0.000000 4.634672 3.334172 2.791108 2.206825 4.692588 5.442191 2.848263 1.108161 2.667690 3.105222 2.963009 4.911398 5.343589 5.840030 6.357457 2.675821 3.190967 3.867301 0.000000 5.078192 4.018682 3.503971 2.193746 5.482862 5.951539 2.747041 1.105298 3.844492 2.554785 3.830294 5.997538 6.041383 6.049399 6.980907 3.108869 2.517340 3.765894 1.784920 0.000000 4.606956 2.705582 2.837765 2.211683 4.158890 4.937323 3.516083 1.105327 3.313822 2.495525 2.268140 4.729100 4.525049 5.037366 5.980019 3.861623 3.770458 4.377978 1.799207 1.781536 0.000000 2.7700586 1.2396823 0.9129339 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 2996 LenP2D= 10395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -688.533027119529 -688.587338156932 -0.054311037403 -688.735528499702 -0.148190342770 -688.737049545748 -0.001521046046 -688.741187893894 -0.004138348145 -688.741222027555 -0.000034133662 -688.741230011591 -0.000007984036 -688.741204030363 0.000025981228 -688.741204244520 -0.000000214157 -688.741204240204 0.000000004316 -688.741204294831 -0.000000054627 -688.741204295490 -0.000000000659 -688.741204295536 -0.000000000046 -688.741204295535 0.000000000001 -688.741204296 14 6.867749344311e+02 -2.595178800821e+03 7.328527827573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521725. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51833727e-01 -7.35581937e-01 3.81081840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005930441 0.045788490 0.003181261 -0.008377329 0.000856688 -0.011257346 0.021764777 -0.018296570 -0.002433006 0.012890332 0.003184437 -0.000978264 -0.014688432 -0.012588620 -0.002605941 -0.018360759 -0.011262361 -0.008982719 0.006604631 0.002806310 -0.000576231 0.002091050 -0.004565131 0.000004541 0.007057674 0.003867134 0.011484525 -0.008131787 0.000537031 -0.003384623 0.005084467 -0.009413529 0.000793908 -0.007169353 0.004976942 0.011360234 -0.004077228 -0.005247037 -0.003600815 -0.002076036 -0.002532482 -0.004598990 -0.003737575 0.002151235 0.003130718 0.000898390 0.000624710 0.007709392 0.006341553 -0.000906786 -0.002058401 -0.005690692 0.005476232 -0.000896334 0.002228972 -0.001274774 0.008272111 0.005850030 0.000803578 -0.002059250 -0.004433129 -0.004985499 -0.002504773 0.045788490 0.009241134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.754071320078 -688.754086533058 -0.000015212981 -688.754086490685 0.000000042374 -688.754086689611 -0.000000198927 -688.754086697883 -0.000000008271 -688.754086698764 -0.000000000882 -688.754086698794 -0.000000000029 -688.754086698799 -0.000000000005 -688.754086699 8 6.860881841719e+02 -2.571180833700e+03 7.213340590654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22520228. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.061424 -13.989599 -9.949184 -9.932062 -9.919145 -9.900373 -9.884093 -9.877235 -7.662302 -5.685681 -5.681449 -5.670905 -0.842584 -0.723467 -0.696208 -0.648230 -0.611127 -0.550623 -0.532870 -0.494473 -0.461944 -0.424144 -0.405947 -0.381457 -0.371413 -0.352991 -0.341293 -0.337826 -0.331897 -0.310518 -0.296507 -0.289966 -0.282022 -0.260249 -0.180407 -0.173557 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22733 0.97789 1.00856 1.07351 0.86262 1.79020 1.79442 1.81021 0.21258 0.21220 0.20957 0.58925 0.63952 0.84477 0.41247 0.54630 0.89646 1.15934 0.83104 0.83042 0.75250 0.89603 0.92182 1.23346 0.09329 0.12072 0.47332 1.17451 0.81408 0.72087 0.74619 0.85880 0.75039 0.92195 0.06375 0.08950 0.28658 1.17436 0.81413 0.72910 0.51717 0.84658 0.85061 0.90783 -0.02669 0.02410 0.15933 1.17436 0.81429 0.73488 0.60229 0.80013 0.89077 0.93078 0.07721 0.13342 0.18948 1.17437 0.81420 0.72366 0.75347 0.85409 0.83754 0.93970 0.17658 0.10751 0.26072 1.17426 0.81433 0.72408 0.69961 0.90223 0.89156 0.90998 0.20651 0.17888 0.20290 1.17426 0.81433 0.72451 0.69910 0.90551 0.88210 0.91346 0.22473 0.16669 0.22047 0.51265 0.24001 0.51230 0.24989 0.50215 0.22525 0.51233 0.28565 0.51396 0.25864 0.51112 0.21834 0.51000 0.24340 0.50980 0.28948 0.51101 0.27558 0.50968 0.25344 0.50969 0.28577 0.51011 0.26736 0.51225 0.26723 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C H H H H H H H H H H H H H 0.151091 -0.311924 -0.426613 0.003481 -0.347603 -0.641841 -0.704337 -0.725173 0.247340 0.237813 0.272607 0.202017 0.227401 0.270540 0.246599 0.200724 0.213409 0.236883 0.204539 0.222527 0.220521 0.00000 -1.33416215e-01 -8.93257322e-01 2.94326363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3391 -2.2704 0.7481 2.4144 -52.2187 -59.9086 -59.1258 1.7307 0.2887 -1.8864 4.8656 -2.8242 -2.0414 1.7307 0.2887 -1.8864 -3.5057 -45.2239 -2.8281 2.9331 -9.9650 -5.6673 5.2017 -11.7195 -0.2309 1.7603 -1129.2977 -527.9783 -126.9370 22.7184 -10.6597 40.2423 -2.3680 1.8178 -0.6861 -285.3417 -214.7521 -117.8429 -0.5309 0.0463 10.3543 0 -688.7540867 7.641E-9 3.733E-5 3.617475,-2.0997319,-1.5177431,1.2867547,0.2146547,-1.4024873 C01 [X(C6H13N1S1)] -0.1334162 -0.8932573 0.2943264 @ 0.000049042 0.000098157 -0.000000119 -0.000003652 -0.000039260 -0.000137397 0.000078510 0.000004013 0.000090285 0.000031576 -0.000020646 -0.000009957 -0.000071538 0.000002297 0.000072642 -0.000098784 -0.000076022 -0.000054332 -0.000003609 0.000019478 -0.000005204 -0.000017464 -0.000004455 0.000012091 -0.000038603 0.000008024 -0.000018375 -0.000011871 0.000006532 0.000018748 0.000007706 -0.000023485 0.000036587 0.000018349 0.000016559 -0.000035581 0.000020149 0.000003636 -0.000026163 0.000025867 0.000007902 0.000008621 0.000018734 0.000012350 0.000006639 -0.000007185 -0.000006121 0.000003495 -0.000004619 -0.000004466 0.000016818 -0.000002925 -0.000006926 0.000011473 -0.000002221 0.000004197 -0.000002121 -0.000001647 -0.000004177 0.000008858 0.000014187 0.000002411 0.000002993 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146886 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10692.inp" -scrdir="/scratch/" chk=000146886-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 000146886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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 (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| 0.000236 0.000061 0.036418 0.010373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.228456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.0044916606 114 256 114 36 36 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 21 21 21 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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695065 0.000000 1.933511 1.474705 0.000000 2.886790 2.513192 1.543252 0.000000 2.726070 1.476133 2.451566 3.792628 0.000000 1.899346 2.392472 2.749508 3.952867 1.539517 0.000000 3.283867 3.868703 2.545249 1.545402 4.960166 4.859848 0.000000 4.288057 2.993313 2.541826 1.550503 4.451728 5.039730 2.545393 0.000000 2.464151 2.177760 1.115839 2.190589 2.912552 3.388955 2.743455 2.865774 0.000000 2.985460 2.721209 2.140568 1.106942 3.912427 3.837968 2.178161 2.175618 3.073638 0.000000 3.655143 1.026795 2.106654 2.863264 2.123487 3.340473 4.268708 2.783743 2.503422 3.208926 0.000000 3.077106 2.180260 2.821646 4.317645 1.116849 2.177246 5.308432 4.913995 2.850849 4.665932 2.586041 0.000000 3.719738 2.120888 3.400280 4.577926 1.105806 2.194735 5.878880 5.042931 3.913539 4.556093 2.461591 1.802419 0.000000 2.484716 2.780965 3.287542 4.172521 2.195617 1.100336 5.167087 5.247373 4.144104 3.760830 3.705809 3.089967 2.459303 0.000000 2.476775 3.357867 3.636770 4.929299 2.209573 1.101146 5.681697 6.047766 4.066287 4.874146 4.237357 2.419098 2.715768 1.813207 0.000000 3.700895 4.197264 2.815575 2.200929 5.231196 5.298871 1.107640 2.821783 2.552384 3.106483 4.466263 5.358430 6.205769 5.792169 6.026717 0.000000 4.264558 4.694293 3.508696 2.193059 5.890130 5.785739 1.105338 2.776659 3.771549 2.538012 5.002594 6.320002 6.735227 5.956732 6.655180 1.787608 0.000000 2.816481 4.175188 2.807492 2.202300 5.017752 4.586930 1.105232 3.516372 3.078573 2.519768 4.786783 5.366522 5.986302 4.877702 5.290836 1.792153 1.787190 0.000000 4.634672 3.334172 2.791108 2.206825 4.692588 5.442191 2.848263 1.108161 2.667690 3.105223 2.963009 4.911398 5.343589 5.840030 6.357456 2.675821 3.190967 3.867301 0.000000 5.078192 4.018683 3.503971 2.193746 5.482862 5.951539 2.747040 1.105299 3.844492 2.554785 3.830294 5.997538 6.041383 6.049399 6.980907 3.108869 2.517340 3.765893 1.784921 0.000000 4.606957 2.705582 2.837765 2.211683 4.158890 4.937323 3.516083 1.105327 3.313822 2.495526 2.268141 4.729100 4.525049 5.037366 5.980019 3.861623 3.770458 4.377978 1.799207 1.781536 0.000000 C6H13NS 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 0 118.13589999999999 AuxInfo=1/0/N:7,8,5,6,4,3,2,1/E:(1,2)/rA:21SNCCCCCCHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s1s5;s4;s4;s3;s4;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7700581 1.2396823 0.9129338 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= 3081 NPrTT= 14741 LenC2= 2996 LenP2D= 10395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -688.559019957653 -688.602320742613 -0.043300784960 -688.745104856656 -0.142784114043 -688.748058872817 -0.002954016162 -688.754080882290 -0.006022009472 -688.754139978509 -0.000059096220 -688.754150295333 -0.000010316824 -688.754151034570 -0.000000739236 -688.754112653928 0.000038380642 -688.754112848114 -0.000000194186 -688.754112838144 0.000000009970 -688.754112860424 -0.000000022280 -688.754112860816 -0.000000000392 -688.754112860860 -0.000000000044 -688.754112860861 -0.000000000001 -688.754112861 15 6.860880307940e+02 -2.571180762567e+03 7.213341272511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22520192. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22517865. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 1.04D+02 4.56D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.70D+01 8.84D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 3.95D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 4.86D-06 2.06D-04. 28 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.62D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 5.93D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.249 0.389 87.739 -3.753 0.119 65.600 160.280 -1.603 150.387 -10.326 -1.341 111.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.800S 2017-07-20T12:49:56.000+02:00 -88.06141 -13.98960 -9.94918 -9.93206 -9.91914 -9.90039 -9.88411 -9.87725 -7.66229 -5.68567 -5.68143 -5.67089 -0.84258 -0.72348 -0.69620 -0.64823 -0.61114 -0.55062 -0.53287 -0.49447 -0.46194 -0.42414 -0.40595 -0.38147 -0.37142 -0.35299 -0.34129 -0.33783 -0.33190 -0.31052 -0.29650 -0.28997 -0.28202 -0.26025 -0.18040 -0.17355 -0.00002 0.02755 0.06118 0.09755 0.10749 0.11385 0.12439 0.13107 0.13588 0.14426 0.15614 0.16449 0.17215 0.17620 0.18691 0.19553 0.21012 0.21884 0.22406 0.22963 0.25484 0.26801 0.28001 0.29357 0.29893 0.30197 0.32187 0.32717 0.33796 0.34693 0.37043 0.38516 0.40405 0.41667 0.44708 0.46311 0.47347 0.49087 0.50973 0.57297 0.61852 0.64165 0.68816 0.75897 0.78349 0.80999 0.83155 0.91033 0.92123 0.94411 0.97577 1.00857 1.02572 1.02911 1.04945 1.07582 1.08914 1.12893 1.13567 1.15937 1.17322 1.21473 1.25580 1.31277 1.34406 1.47602 5.16654 5.18234 5.25812 7.41177 22.47089 22.52054 22.60887 22.62426 22.63945 22.67247 31.50268 191.65080 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 S N C C C C C C H H H H H H H H H H H H H 0.151173 -0.311893 -0.426754 0.003618 -0.347609 -0.641948 -0.704461 -0.725231 0.247367 0.237787 0.272610 0.202036 0.227408 0.270560 0.246616 0.200759 0.213415 0.236900 0.204578 0.222523 0.220546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.151173 -0.039284 -0.179387 0.241405 0.081836 -0.124772 -0.053387 -0.077583 0.00000 6.36050311e-02 9.04524816e-01 2.82641981e-01 1.07248853e+02 3.89008591e-01 8.77389236e+01 -3.75273504e+00 1.18926017e-01 6.55995510e+01 -14.0231 -0.0026 -0.0018 -0.0007 9.5185 15.4913 66.8151 79.0896 168.9432 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 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 66.5278 78.9427 168.9416 204.2403 223.8308 254.0743 301.2322 347.6771 354.3685 422.1798 435.4336 507.8958 585.1467 651.6631 729.7127 836.6973 887.5577 915.6037 923.0180 951.2594 955.9132 1013.6849 1020.6010 1106.1044 1128.2540 1143.0354 1146.3907 1176.3922 1193.2194 1199.3924 1267.4589 1272.5399 1305.7757 1329.4759 1351.1727 1370.7892 1390.1192 1399.4398 1447.1395 1464.8172 1472.5518 1473.8828 1479.8114 1492.3553 2887.9963 2891.8366 2965.3265 2970.8093 3010.6676 3029.6050 3049.2102 3058.8067 3068.6728 3071.6485 3076.9085 3126.0708 3479.4667 3.1311 2.7262 2.8400 1.0864 1.2095 2.1619 2.4949 2.0844 3.1648 2.4368 2.1426 3.3223 3.5351 3.8005 2.5303 2.2460 1.7888 1.2313 2.1601 1.8986 1.4450 1.5697 1.7978 1.9672 2.2375 2.7594 1.3041 1.5525 1.4677 1.3053 1.2980 1.2381 1.3772 1.4159 1.3306 1.2344 1.2147 1.3428 1.0985 1.0525 1.0868 1.0483 1.0573 1.0501 1.0738 1.0794 1.0362 1.0364 1.0847 1.0850 1.0619 1.0986 1.0980 1.0996 1.0991 1.1101 1.0750 0.0082 0.0100 0.0478 0.0267 0.0357 0.0822 0.1334 0.1485 0.2342 0.2559 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