Gaussian 09 GINC-KIMIK2035 CBGUSER 000080431 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.16129999999998 0 1 AuxInfo=1/0/N:10,6,9,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22SC3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s4;s5;s7s8;s6;s3;s3;s6;s6;s4;s5;s7;s8;s10;s10;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5507.inp" -scrdir="/scratch/" chk=000080431.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 000080431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 3 6 3 4 5 11 12 7 15 8 16 10 13 14 9 17 9 18 22 19 20 21 1.8188 1.8069 1.4916 1.3948 1.3948 1.0963 1.0963 1.3949 1.0869 1.3949 1.0867 1.5169 1.0946 1.0945 1.3949 1.0862 1.3949 1.0861 1.0862 1.0954 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 11 2 2 7 2 2 8 1 1 1 10 10 13 4 4 9 5 5 9 7 7 8 6 6 6 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 4 5 5 2 11 12 11 12 12 7 15 15 8 16 16 10 13 14 13 14 14 9 17 17 9 18 18 8 22 22 19 20 21 20 21 21 98.2489 119.9896 120.0062 120.0042 112.5259 108.9289 108.9287 109.8456 109.843 106.5853 119.9976 120.7654 119.237 119.9982 120.7614 119.2403 110.5626 109.3469 109.3462 109.5358 109.5382 108.4773 120.0029 120.0079 119.9891 120.0023 120.0054 119.9923 119.9948 120.007 119.9982 111.5658 111.5645 109.8913 108.5529 107.5535 107.5469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 15 15 2 2 16 16 1 1 1 13 13 13 14 14 14 4 4 17 17 5 5 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 11 12 10 13 14 1 11 12 1 11 12 7 15 7 15 8 16 8 16 9 17 9 17 9 18 9 18 19 20 21 19 20 21 19 20 21 8 22 8 22 7 22 7 22 -179.9986 57.9439 -57.9445 -179.9977 -59.318 59.3201 89.9928 -148.4701 -31.5423 -89.9856 31.5516 148.4793 -179.9961 -0.0556 -0.0178 179.9227 179.9961 0.049 0.0178 -179.9293 0.0059 179.983 -179.9355 0.0416 -0.0059 -179.9878 179.942 -0.0399 -60.8055 60.8009 179.9932 178.6273 -59.7662 59.4261 59.7622 -178.6313 -59.439 0.0059 179.9879 -179.9711 0.0109 -0.0059 -179.9879 179.9759 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3644 LenP2D= 12338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.04D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00279 0.00542 0.00877 0.01635 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02167 0.04687 0.05120 0.05642 0.05724 0.06240 0.06387 0.10681 0.11326 0.13603 0.13853 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16278 0.17166 0.22000 0.22001 0.22069 0.22856 0.23567 0.24998 0.25280 0.26272 0.30946 0.33644 0.34095 0.34116 0.34195 0.34226 0.34244 0.34297 0.34527 0.35181 0.35231 0.35260 0.35265 0.35368 0.42187 0.42487 0.46482 0.46492 0.46524 0.48591 RFO step: Lambda=-3.54823942D-06. 1 2 3 0.00155171 0.00000161 0.00000000 0.00000276 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.61605 3.58980 2.85686 2.68209 2.68209 2.08624 2.08624 2.66948 2.07296 2.66948 2.07297 2.90448 2.08852 2.08853 2.67343 2.07121 2.67343 2.07121 2.07112 2.08760 2.08760 2.09000 1.71634 2.10548 2.10546 2.07219 1.92024 1.86958 1.86959 1.94628 1.94629 1.90871 2.10670 2.08161 2.09486 2.10670 2.08162 2.09485 1.90758 1.88567 1.88566 1.94156 1.94156 1.90014 2.09641 2.09180 2.09498 2.09641 2.09180 2.09498 2.08796 2.09761 2.09762 1.93887 1.93887 1.92390 1.88642 1.88701 1.88702 3.14153 1.02313 -1.02324 3.14153 -1.02660 1.02649 1.56505 -2.64623 -0.50687 -1.56493 0.50697 2.64634 -3.13501 0.00075 -0.00481 3.13095 3.13501 -0.00074 0.00481 -3.13094 0.00130 -3.13942 -3.13442 0.00805 -0.00130 3.13942 3.13441 -0.00806 -1.05027 1.05026 -3.14159 -3.13104 -1.03051 1.06083 1.03050 3.13103 -1.06083 0.00229 -3.13929 -3.14018 0.00143 -0.00229 3.13929 3.14017 -0.00143 0.00035 -0.00018 -0.00072 -0.00024 -0.00024 -0.00017 -0.00017 -0.00009 -0.00015 -0.00009 -0.00015 -0.00054 -0.00024 -0.00024 -0.00017 -0.00011 -0.00017 -0.00011 -0.00011 -0.00009 -0.00009 -0.00014 -0.00032 -0.00006 -0.00006 0.00012 0.00016 -0.00013 -0.00013 0.00007 0.00007 -0.00006 -0.00006 0.00016 -0.00009 -0.00006 0.00015 -0.00009 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00009 0.00009 0.00004 -0.00003 -0.00011 -0.00011 0.00000 -0.00010 0.00010 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00003 0.00006 0.00001 -0.00006 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00174 0.00145 -0.00041 -0.00006 -0.00006 -0.00027 -0.00027 -0.00017 -0.00004 -0.00017 -0.00004 -0.00017 -0.00019 -0.00019 -0.00012 -0.00005 -0.00012 -0.00005 -0.00006 -0.00009 -0.00009 -0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00052 -0.00087 -0.00087 0.00061 0.00062 0.00094 0.00000 -0.00012 0.00012 0.00000 -0.00012 0.00012 -0.00030 -0.00071 -0.00071 0.00051 0.00051 0.00064 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00018 -0.00018 0.00024 0.00005 0.00004 0.00004 0.00000 0.00010 -0.00010 0.00000 0.00001 -0.00001 -0.00004 -0.00107 0.00099 0.00004 -0.00099 0.00107 0.00029 0.00011 0.00021 0.00004 -0.00029 -0.00011 -0.00021 -0.00004 -0.00014 -0.00010 0.00004 0.00008 0.00014 0.00010 -0.00004 -0.00008 0.00009 -0.00009 0.00000 0.00085 0.00067 0.00076 -0.00066 -0.00084 -0.00075 0.00006 0.00008 0.00002 0.00004 -0.00006 -0.00008 -0.00002 -0.00004 0.00089 -0.00114 -0.00192 -0.00039 -0.00039 -0.00033 -0.00033 -0.00001 -0.00038 -0.00001 -0.00038 -0.00165 -0.00057 -0.00057 -0.00022 -0.00024 -0.00022 -0.00024 -0.00024 -0.00019 -0.00018 -0.00035 -0.00134 -0.00024 -0.00023 0.00048 0.00101 -0.00050 -0.00050 0.00053 0.00052 -0.00114 -0.00025 0.00096 -0.00070 -0.00025 0.00096 -0.00069 -0.00004 0.00040 0.00040 -0.00058 -0.00058 0.00046 -0.00009 0.00030 -0.00020 -0.00009 0.00030 -0.00020 0.00022 -0.00010 -0.00011 0.00088 0.00088 -0.00022 0.00042 -0.00102 -0.00103 0.00005 -0.00087 0.00096 0.00003 -0.00045 0.00052 0.00029 0.00066 -0.00007 -0.00029 0.00007 -0.00065 -0.00081 0.00054 -0.00024 0.00111 0.00081 -0.00055 0.00024 -0.00112 0.00063 0.00018 -0.00074 -0.00119 -0.00063 -0.00018 0.00075 0.00119 -0.00086 0.00086 -0.00001 -0.00097 0.00075 -0.00012 -0.00075 0.00097 0.00011 -0.00100 -0.00080 -0.00055 -0.00035 0.00100 0.00080 0.00056 0.00035 0.00262 0.00030 -0.00233 -0.00045 -0.00045 -0.00060 -0.00060 -0.00018 -0.00042 -0.00018 -0.00042 -0.00182 -0.00076 -0.00077 -0.00034 -0.00030 -0.00034 -0.00030 -0.00030 -0.00027 -0.00027 -0.00039 -0.00138 -0.00023 -0.00022 0.00045 0.00049 -0.00137 -0.00137 0.00113 0.00113 -0.00022 -0.00025 0.00084 -0.00058 -0.00025 0.00084 -0.00058 -0.00033 -0.00031 -0.00031 -0.00007 -0.00007 0.00109 -0.00007 0.00029 -0.00021 -0.00007 0.00029 -0.00021 0.00021 -0.00010 -0.00011 0.00070 0.00070 0.00002 0.00047 -0.00099 -0.00099 0.00005 -0.00077 0.00086 0.00003 -0.00044 0.00050 0.00026 -0.00042 0.00093 -0.00025 -0.00093 0.00042 -0.00053 0.00065 -0.00003 0.00115 0.00053 -0.00066 0.00003 -0.00115 0.00049 0.00008 -0.00070 -0.00111 -0.00049 -0.00009 0.00071 0.00111 -0.00077 0.00077 0.00000 -0.00012 0.00142 0.00064 -0.00141 0.00013 -0.00065 -0.00094 -0.00072 -0.00053 -0.00031 0.00094 0.00072 0.00054 0.00031 3.61867 3.59011 2.85453 2.68164 2.68164 2.08564 2.08564 2.66930 2.07255 2.66929 2.07255 2.90266 2.08776 2.08776 2.67309 2.07091 2.67309 2.07091 2.07082 2.08733 2.08733 2.08961 1.71496 2.10525 2.10524 2.07264 1.92072 1.86821 1.86822 1.94742 1.94742 1.90849 2.10644 2.08245 2.09428 2.10645 2.08246 2.09428 1.90724 1.88535 1.88535 1.94149 1.94149 1.90122 2.09633 2.09209 2.09476 2.09633 2.09209 2.09476 2.08816 2.09751 2.09751 1.93957 1.93957 1.92392 1.88689 1.88602 1.88603 3.14158 1.02235 -1.02238 3.14157 -1.02704 1.02699 1.56530 -2.64665 -0.50593 -1.56519 0.50604 2.64676 -3.13554 0.00140 -0.00484 3.13210 3.13554 -0.00140 0.00484 -3.13209 0.00179 -3.13934 -3.13512 0.00694 -0.00179 3.13934 3.13512 -0.00694 -1.05104 1.05103 3.14159 -3.13116 -1.02909 1.06147 1.02908 3.13116 -1.06147 0.00135 -3.14001 -3.14071 0.00112 -0.00135 3.14001 3.14071 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000719 0.000132 0.005533 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.778034e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 3 6 3 4 5 11 12 7 15 8 16 10 13 14 9 17 9 18 22 19 20 21 1.9135 1.8996 1.5118 1.4193 1.4193 1.104 1.104 1.4126 1.097 1.4126 1.097 1.537 1.1052 1.1052 1.4147 1.096 1.4147 1.096 1.096 1.1047 1.1047 1.106 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 3 4 1 1 1 2 2 11 2 2 7 2 2 8 1 1 1 10 10 13 4 4 9 5 5 9 7 7 8 6 6 6 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 4 5 5 2 11 12 11 12 12 7 15 15 8 16 16 10 13 14 13 14 14 9 17 17 9 18 18 8 22 22 19 20 21 20 21 21 98.3388 120.6349 120.6341 118.7277 110.0214 107.1192 107.1196 111.5139 111.5143 109.3612 120.7048 119.2677 120.0266 120.7049 119.268 120.0263 109.2961 108.0407 108.0406 111.2435 111.2431 108.8698 120.1154 119.8512 120.0334 120.1153 119.8515 120.0332 119.6311 120.1842 120.1847 111.0889 111.0892 110.2312 108.0841 108.1177 108.1181 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 6 3 3 3 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 15 15 2 2 16 16 1 1 1 13 13 13 14 14 14 4 4 17 17 5 5 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 3 3 3 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 2 11 12 10 13 14 1 11 12 1 11 12 7 15 7 15 8 16 8 16 9 17 9 17 9 18 9 18 19 20 21 19 20 21 19 20 21 8 22 8 22 7 22 7 179.9964 58.6208 -58.6273 179.9966 -58.8198 58.8134 89.6707 -151.6179 -29.0413 -89.6641 29.0473 151.6239 -179.6228 0.043 -0.2755 179.3903 179.6228 -0.0424 0.2755 -179.3897 0.0744 -179.8755 -179.5889 0.4613 -0.0744 179.8757 179.5883 -0.4616 -60.1759 60.1756 180.0002 -179.3953 -59.0438 60.7808 59.0431 179.3946 -60.7808 0.1313 -179.868 -179.919 0.0817 -0.1313 179.8681 179.9187 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 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7.788245 7.502109 8.186629 1.104710 4.666215 4.999551 2.546193 3.114280 6.562305 5.941328 8.554526 8.087117 1.788412 0.000000 3.807998 6.422009 5.066931 7.194625 7.194523 2.182013 8.511628 8.511542 9.104012 1.105982 5.081985 5.082024 2.544850 2.544847 6.925898 6.925709 9.204030 9.203890 1.789822 1.789826 0.000000 6.362940 3.943157 5.454925 3.443711 3.443713 8.090861 2.182144 2.182150 1.095989 9.170741 5.950914 5.950926 8.282155 8.282193 4.350035 4.350040 2.514332 2.514338 9.191482 9.191450 10.161109 0.000000 3.5911458 0.4594579 0.4393150 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3629 LenP2D= 12200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.16D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -747.424888416201 -747.497377604149 -0.072489187949 -747.632371388333 -0.134993784184 -747.632949766997 -0.000578378663 -747.635727395235 -0.002777628239 -747.635827449274 -0.000100054039 -747.635841972695 -0.000014523421 -747.635843112790 -0.000001140095 -747.635918601405 -0.000075488614 -747.635918882139 -0.000000280734 -747.635918844924 0.000000037215 -747.635918918763 -0.000000073839 -747.635918919193 -0.000000000430 -747.635918919290 -0.000000000097 -747.635918919293 -0.000000000003 -747.635918919295 -0.000000000002 -747.635918919 16 7.453337296136e+02 -2.880571299625e+03 8.260110616023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20123110e-01 5.41652730e-05 -6.18695225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008837443 -0.000006676 0.038297857 0.013743710 0.000014549 -0.003107053 -0.007854953 0.000000190 -0.024227929 -0.001917870 0.010980560 0.000759126 -0.001935569 -0.010877904 0.000755591 0.017967385 -0.000048137 -0.012182202 -0.005060740 0.010205651 0.001682088 -0.005027257 -0.010176249 0.001665444 -0.012915246 -0.000003445 0.004125821 0.005739104 -0.000029030 0.002888457 0.002371307 -0.006083559 -0.002686879 0.002365425 0.006066904 -0.002675061 -0.000392387 -0.005343424 -0.005851581 -0.000388114 0.005395569 -0.005886827 0.004955652 0.004368318 -0.001299258 0.005005015 -0.004472924 -0.001310259 -0.003251594 0.005746503 0.000879412 -0.003272942 -0.005775475 0.000888641 -0.000436280 0.004355713 0.004329348 -0.000441429 -0.004332575 0.004314555 0.006062061 0.000005821 -0.003290427 -0.006477832 0.000009618 0.001931135 0.038297857 0.007954831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.644811187149 -747.645020793637 -0.000209606488 -747.645015864363 0.000004929274 -747.645024657442 -0.000008793080 -747.645093810710 -0.000069153267 -747.645093801695 0.000000009015 -747.645093976656 -0.000000174961 -747.645094162943 -0.000000186287 -747.645094171285 -0.000000008342 -747.645094171373 -0.000000000088 -747.645094171403 -0.000000000030 -747.645094171403 0.000000000000 -747.645094171 12 7.445914334283e+02 -2.856949588777e+03 8.146921587965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.065431 -9.925510 -9.922241 -9.918240 -9.905738 -9.905587 -9.905306 -9.904689 -9.904674 -9.892418 -7.666017 -5.689594 -5.685103 -5.674531 -0.778382 -0.728779 -0.697701 -0.672820 -0.645429 -0.586839 -0.545116 -0.531958 -0.516515 -0.457336 -0.417011 -0.408222 -0.403476 -0.393311 -0.372443 -0.371380 -0.353923 -0.338393 -0.333478 -0.312381 -0.309645 -0.297051 -0.295286 -0.266427 -0.225097 -0.217103 -0.179314 -0.045065 -0.036227 0.005463 0.044170 0.082530 0.096633 0.106699 0.108078 0.131398 0.138075 0.139877 0.151743 0.156187 0.166379 0.172742 0.173555 0.181950 0.182743 0.196745 0.217125 0.234268 0.260558 0.261241 0.273539 0.277172 0.289838 0.293639 0.294596 0.300659 0.313915 0.335448 0.337645 0.346149 0.360289 0.362136 0.373059 0.377492 0.405545 0.405861 0.410835 0.430823 0.444233 0.455038 0.479293 0.501569 0.507350 0.547868 0.610402 0.614156 0.623546 0.634099 0.647951 0.671859 0.710804 0.728669 0.735150 0.807340 0.890103 0.894557 0.913411 0.916026 0.942770 0.978940 1.010694 1.021315 1.044296 1.049866 1.080231 1.083967 1.111326 1.136614 1.155667 1.223942 1.247784 1.299975 1.331595 1.481825 5.164430 5.168634 5.271560 7.361451 22.310889 22.511888 22.531638 22.552515 22.614199 22.628685 22.663849 22.667787 22.775399 191.593414 121.096385 15.956747 15.958664 15.956031 15.956447 15.955267 15.956528 15.954817 15.955871 15.957600 18.393210 17.453269 17.460206 17.474205 1.486645 1.602893 1.481984 1.605517 1.696808 1.665895 1.431450 1.569895 1.559989 1.016770 1.144300 1.318422 0.985792 1.139760 1.189803 1.237361 1.210821 1.192494 1.193345 1.065368 1.234361 1.353808 1.473048 1.729191 1.131270 1.270271 1.823206 1.559075 1.376763 1.698975 2.164354 1.163042 1.155838 1.223566 1.360699 1.100853 1.195403 1.216787 1.202104 1.283332 1.014971 1.178627 1.221210 1.345221 0.953474 1.218601 0.823059 1.118730 1.398132 1.199666 1.311714 1.395269 1.347550 1.345571 1.076790 1.316324 1.293434 1.348929 2.040894 1.655063 1.895885 1.688001 1.606842 1.381301 1.712393 1.771081 2.021781 2.124270 2.196299 2.181353 2.099974 1.970709 1.868081 2.492874 2.077713 2.095527 3.020237 2.299458 2.638693 2.186971 2.466790 2.920005 2.502414 2.554958 2.941389 3.060363 2.985474 2.968742 3.028875 3.013201 2.934322 2.911784 2.837052 2.663177 2.641112 2.589543 2.696655 2.585287 2.541358 2.716391 2.572546 2.650366 2.649333 2.900480 13.841337 13.884227 13.871520 29.693832 57.408103 57.408845 57.409284 57.406528 57.398344 57.382645 57.384301 57.395068 57.380659 495.106642 7.445914334283D+02 PT356.500S 2017-06-11T23:41:12.000+02:00 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 S C C C C C C C C C H H H H H H H H H H H H 0.240109 0.509314 -0.865617 -0.394886 -0.394976 -0.625555 -0.227417 -0.227416 -0.243183 -0.667985 0.265144 0.265127 0.250337 0.250384 0.243253 0.243339 0.231260 0.231285 0.231340 0.231327 0.221584 0.233232 0.00000 -9.90559 -9.90531 -9.90469 -9.90467 -9.89242 -7.66602 -5.68959 -5.68510 -5.67453 -0.77838 -0.72878 -0.69770 -0.67282 -0.64543 -0.58684 -0.54512 -0.53196 -0.51651 -0.45734 -0.41701 -0.40822 -0.40348 -0.39331 -0.37244 -0.37138 -0.35392 -0.33839 -0.33348 -0.31238 -0.30964 -0.29705 -0.29529 -0.26643 -0.22510 -0.21710 -0.17931 -0.04506 -0.03623 0.00546 0.04417 0.08253 0.09663 0.10670 0.10808 0.13140 0.13808 0.13988 0.15174 0.15619 0.16638 0.17274 0.17355 0.18195 0.18274 0.19675 0.21712 0.23427 0.26056 0.26124 0.27354 0.27717 0.28984 0.29364 0.29460 0.30066 0.31392 0.33545 0.33765 0.34615 0.36029 0.36214 0.37306 0.37749 0.40555 0.40586 0.41084 0.43082 0.44423 0.45504 0.47929 0.50157 0.50735 0.54787 0.61040 0.61416 0.62355 0.63410 0.64795 0.67186 0.71080 0.72867 0.73515 0.80734 0.89010 0.89456 0.91341 0.91603 0.94277 0.97894 1.01069 1.02132 1.04430 1.04987 1.08023 1.08397 1.11133 1.13661 1.15567 1.22394 1.24778 1.29997 1.33159 1.48183 5.16443 5.16863 5.27156 7.36145 22.31089 22.51189 22.53164 22.55252 22.61420 22.62868 22.66385 22.66779 22.77540 191.59341 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06543 -9.92551 -9.92224 -9.91824 -9.90574 -9.90559 -9.90531 -9.90469 -9.90467 -9.89242 -7.66602 -5.68959 -5.68510 -5.67453 -0.77838 -0.72878 -0.69770 -0.67282 -0.64543 -0.58684 -0.54512 -0.53196 -0.51651 -0.45734 -0.41701 -0.40822 -0.40348 -0.39331 -0.37244 -0.37138 -0.35392 -0.33839 -0.33348 -0.31238 -0.30964 -0.29705 -0.29529 -0.26643 -0.22510 -0.21710 -0.17931 -0.04506 -0.03623 0.00546 0.04417 0.08253 0.09663 0.10670 0.10808 0.13140 0.13808 0.13988 0.15174 0.15619 0.16638 0.17274 0.17355 0.18195 0.18274 0.19675 0.21712 0.23427 0.26056 0.26124 0.27354 0.27717 0.28984 0.29364 0.29460 0.30066 0.31392 0.33545 0.33765 0.34615 0.36029 0.36214 0.37306 0.37749 0.40555 0.40586 0.41084 0.43082 0.44423 0.45504 0.47929 0.50157 0.50735 0.54787 0.61040 0.61416 0.62355 0.63410 0.64795 0.67186 0.71080 0.72867 0.73515 0.80734 0.89010 0.89456 0.91341 0.91603 0.94277 0.97894 1.01069 1.02132 1.04430 1.04987 1.08023 1.08397 1.11133 1.13661 1.15567 1.22394 1.24778 1.29997 1.33159 1.48183 5.16443 5.16863 5.27156 7.36145 22.31089 22.51189 22.53164 22.55252 22.61420 22.62868 22.66385 22.66779 22.77540 191.59341 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00006 -0.00164 0.00000 0.00374 0.01668 0.00326 0.00000 0.01425 0.01415 0.00000 -0.01219 0.01385 -0.00257 0.00000 -0.00109 0.00000 0.00208 0.00000 -0.00011 0.00000 -0.00543 0.00513 0.00000 0.00060 0.00000 -0.00264 0.01009 0.00000 -0.00072 0.00000 -0.00523 0.00000 0.00092 0.01265 0.00237 -0.00093 -0.00206 0.00572 -0.00027 0.00000 -0.00082 0.00000 0.00000 -0.00095 0.00000 -0.00028 -0.00056 0.00000 0.00264 0.00000 -0.00194 0.00198 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74107 1.22732 0.97804 1.00891 1.07191 0.88735 1.78782 1.81273 1.79377 0.21299 0.20930 0.21237 0.55809 0.87550 0.63078 0.33262 0.96875 0.52975 1.17441 0.81403 0.75568 0.38493 0.87432 0.91974 0.78320 -0.13491 -0.22080 0.16279 1.17432 0.81414 0.71249 0.86414 0.85129 0.95494 0.84112 0.09275 0.33369 0.16981 1.17441 0.81406 0.75425 0.54599 0.90450 0.92688 0.77413 0.08374 0.16367 0.23497 1.17441 0.81406 0.75425 0.54600 0.90450 0.92688 0.77413 0.08374 0.16365 0.23497 1.17436 0.81429 0.71916 0.75151 0.80337 0.94377 0.88054 0.09084 0.26833 0.14102 1.17442 0.81416 0.75635 0.51500 0.90119 0.93163 0.76967 0.04000 0.09336 0.22490 1.17442 0.81416 0.75635 0.51500 0.90119 0.93163 0.76967 0.03999 0.09337 0.22490 1.17443 0.81418 0.75589 0.53052 0.91888 0.90913 0.77225 0.15625 -0.02985 0.23645 1.17424 0.81440 0.72357 0.68481 0.87658 0.93292 0.89750 0.15325 0.21828 0.17983 0.51044 0.23108 0.51044 0.23108 0.51123 0.24332 0.51123 0.24333 0.51568 0.24960 0.51568 0.24960 0.51600 0.25847 0.51600 0.25847 0.50857 0.26100 0.50857 0.26100 0.50892 0.27206 0.51585 0.25601 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 S C C C C C C C C C H H H H H H H H H H H H 0.160925 0.486615 -0.808681 -0.376598 -0.376583 -0.587197 -0.220667 -0.220668 -0.238137 -0.655366 0.258476 0.258478 0.245448 0.245444 0.234720 0.234719 0.225526 0.225526 0.230432 0.230432 0.219013 0.228144 0.00000 2.32687047e-01 1.47378442e-05 -6.14398626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5914 0.0000 -1.5616 1.6699 -57.3871 -63.5993 -71.1338 -0.0001 -5.6954 0.0001 6.6530 0.4408 -7.0937 -0.0001 -5.6954 0.0001 -56.5776 -0.0049 -9.9945 -33.7573 -0.0029 4.4349 -15.8814 -0.0025 -4.7680 -0.0009 -2779.5668 -321.5914 -220.4723 0.0210 -75.3016 0.0235 0.0008 -14.7520 0.0000 -541.9706 -556.1648 -96.8415 0.0013 -14.6330 0.0077 0 -747.6450942 4.531E-9 2.02E-4 4.946331,0.3276929,-5.2740239,-0.000053,-4.2343941,0.0000903 C01 [X(C9H12S1)] 0.232687 0.0000147 -0.6143986 @ 0.000424765 -0.000000025 0.000265338 0.000203583 -0.000000750 -0.000078248 -0.001072846 -0.000000016 -0.000203419 0.000349884 -0.000096901 -0.000035318 0.000349653 0.000093985 -0.000034579 0.000214109 0.000001981 -0.000101177 -0.000054485 0.000014802 -0.000037537 -0.000055211 -0.000015193 -0.000036893 0.000098242 0.000001022 -0.000019505 -0.000606220 0.000001323 -0.000278694 0.000085921 0.000175405 0.000091057 0.000085841 -0.000174957 0.000090923 0.000011202 0.000150499 0.000201576 0.000011005 -0.000152259 0.000202734 -0.000184507 -0.000069986 0.000018138 -0.000185280 0.000072520 0.000017999 0.000021378 -0.000112905 0.000000106 0.000022036 0.000113372 -0.000000311 0.000126595 -0.000048351 -0.000091008 0.000126978 0.000047449 -0.000090785 -0.000085383 -0.000000519 0.000125232 0.000112741 -0.000000496 -0.000005628 140.16129999999998 AuxInfo=1/0/N:10,6,9,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22SC3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s4;s5;s7s8;s6;s3;s3;s6;s6;s4;s5;s7;s8;s10;s10;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000080431 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.16129999999998 0 1 AuxInfo=1/0/N:10,6,9,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22SC3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s4;s5;s7s8;s6;s3;s3;s6;s6;s4;s5;s7;s8;s10;s10;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5202.inp" -scrdir="/scratch/" chk=000080431-Freq.chk nprocshared=8 mem=31GB #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 000080431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 (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| 0.001087 0.000202 0.007930 0.002906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.878550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.0208849718 132 300 132 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 22 22 22 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 0 140.16129999999998 AuxInfo=1/0/N:10,6,9,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22SC3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s4;s5;s7s8;s6;s3;s3;s6;s6;s4;s5;s7;s8;s10;s10;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.815661 0.000000 1.913530 1.511785 0.000000 3.612682 1.419301 2.546887 0.000000 3.612602 1.419300 2.546877 2.442391 0.000000 1.899643 4.267979 2.885234 5.102517 5.102408 0.000000 4.815362 2.461186 3.847176 1.412627 2.822959 6.436908 0.000000 4.815302 2.461187 3.847170 2.822961 1.412627 6.436821 2.445796 0.000000 5.320674 2.847170 4.358936 2.449973 2.449973 7.014543 1.414717 1.414717 0.000000 2.810802 5.538457 4.288524 6.294458 6.294364 1.536985 7.565201 7.565123 8.131469 0.000000 2.474688 2.174493 1.103991 3.423769 2.705932 2.983444 4.603378 4.096930 4.875046 4.430316 0.000000 2.474693 2.174497 1.103990 2.705931 3.423782 2.983514 4.096935 4.603395 4.875059 4.430337 1.801584 0.000000 2.475981 4.421253 2.996036 5.467840 5.050197 1.105196 6.778171 6.445518 7.199855 2.194252 2.675167 3.224356 0.000000 2.475983 4.421239 2.995973 5.050320 5.467730 1.105200 6.445636 6.778104 7.199886 2.194251 3.224175 2.675174 1.798058 0.000000 3.657332 2.177172 2.747552 1.096965 3.435769 4.931275 2.179379 3.919905 3.443875 6.084324 3.748821 2.496781 5.444614 4.673252 0.000000 3.657190 2.177178 2.747542 3.435776 1.096970 4.931076 3.919908 2.179380 3.443877 6.084151 2.496802 3.748843 4.673031 5.444411 4.340498 0.000000 5.602562 3.451219 4.722317 2.176724 3.918988 7.187699 1.096036 3.440413 2.180565 8.265232 5.554139 4.797362 7.624453 7.093245 2.507113 5.015932 0.000000 5.602471 3.451222 4.722310 3.918991 2.176728 7.187563 3.440413 1.096037 2.180565 8.265107 4.797364 5.554161 7.093066 7.624340 5.015930 2.507115 4.348337 0.000000 3.000625 5.738792 4.621771 6.272725 6.611660 2.191938 7.502194 7.788195 8.186654 1.104712 4.999491 4.666145 3.114278 2.546181 5.941475 6.562153 8.087252 8.554440 0.000000 3.000625 5.738807 4.621818 6.611740 6.272645 2.191941 7.788245 7.502109 8.186630 1.104710 4.666215 4.999551 2.546192 3.114280 6.562305 5.941328 8.554526 8.087117 1.788412 0.000000 3.807998 6.422009 5.066931 7.194626 7.194523 2.182014 8.511628 8.511542 9.104012 1.105982 5.081985 5.082025 2.544851 2.544847 6.925898 6.925709 9.204030 9.203890 1.789822 1.789826 0.000000 6.362940 3.943157 5.454925 3.443710 3.443713 8.090862 2.182145 2.182151 1.095989 9.170741 5.950914 5.950926 8.282155 8.282194 4.350035 4.350041 2.514332 2.514339 9.191482 9.191450 10.161110 0.000000 C9H12S 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 0 140.16129999999998 AuxInfo=1/0/N:10,6,9,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22SC3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s1;s4;s5;s7s8;s6;s3;s3;s6;s6;s4;s5;s7;s8;s10;s10;s10;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.5911453 0.4594578 0.4393149 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= 3916 NPrTT= 19160 LenC2= 3629 LenP2D= 12200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.16D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -747.448926385196 -747.509434512067 -0.060508126871 -747.637973921901 -0.128539409834 -747.639674572586 -0.001700650685 -747.644772196834 -0.005097624248 -747.644993167011 -0.000220970176 -747.645014477593 -0.000021310582 -747.645016753270 -0.000002275678 -747.645098325347 -0.000081572076 -747.645098590596 -0.000000265249 -747.645098553131 0.000000037465 -747.645098640218 -0.000000087087 -747.645098640792 -0.000000000574 -747.645098640892 -0.000000000100 -747.645098640896 -0.000000000004 -747.645098640885 0.000000000011 -747.645098641 16 7.445914109787e+02 -2.856949515273e+03 8.146921206814e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 4160749568 MDV= 4122145604 LenX= 4122145604 LenY= 4122127739 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.64D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 4.49D+01 1.73D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 2.05D-01 6.79D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.78D-05 7.64D-04. 39 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 6.24D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 4.95D-13 8.32D-08. 1 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 3.39D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.822 0.000 101.054 11.778 0.000 73.557 265.880 0.001 199.642 31.499 0.001 127.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.100S 2017-06-11T23:42:13.000+02:00 -88.06543 -9.92551 -9.92224 -9.91824 -9.90574 -9.90559 -9.90531 -9.90469 -9.90467 -9.89242 -7.66602 -5.68960 -5.68510 -5.67453 -0.77838 -0.72878 -0.69770 -0.67282 -0.64543 -0.58684 -0.54512 -0.53196 -0.51651 -0.45734 -0.41701 -0.40822 -0.40348 -0.39331 -0.37244 -0.37138 -0.35392 -0.33839 -0.33348 -0.31238 -0.30964 -0.29705 -0.29529 -0.26643 -0.22510 -0.21710 -0.17931 -0.04506 -0.03623 0.00546 0.04417 0.08253 0.09663 0.10670 0.10808 0.13140 0.13808 0.13988 0.15174 0.15619 0.16638 0.17274 0.17355 0.18195 0.18274 0.19674 0.21712 0.23427 0.26056 0.26124 0.27354 0.27717 0.28984 0.29364 0.29459 0.30066 0.31392 0.33545 0.33764 0.34615 0.36029 0.36213 0.37306 0.37749 0.40553 0.40586 0.41084 0.43082 0.44423 0.45504 0.47929 0.50157 0.50735 0.54787 0.61040 0.61416 0.62355 0.63410 0.64795 0.67186 0.71081 0.72867 0.73515 0.80734 0.89010 0.89456 0.91341 0.91603 0.94277 0.97894 1.01069 1.02132 1.04429 1.04987 1.08023 1.08397 1.11132 1.13661 1.15567 1.22394 1.24778 1.29997 1.33160 1.48183 5.16443 5.16863 5.27156 7.36145 22.31089 22.51189 22.53164 22.55252 22.61420 22.62868 22.66385 22.66779 22.77540 191.59341 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 S C C C C C C C C C H H H H H H H H H H H H 0.160920 0.486619 -0.808689 -0.376598 -0.376584 -0.587191 -0.220667 -0.220669 -0.238133 -0.655368 0.258476 0.258479 0.245450 0.245445 0.234719 0.234718 0.225527 0.225526 0.230432 0.230432 0.219014 0.228143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S C C C C C C C C C 0.160920 0.486619 -0.291734 -0.141880 -0.141866 -0.096296 0.004859 0.004857 -0.009990 0.024511 0.00000 2.27250624e-01 -1.95842893e-05 6.16454840e-01 1.68822105e+02 3.52709277e-04 1.01054484e+02 1.17780050e+01 2.30815522e-04 7.35567447e+01 0.0020 0.0025 0.0027 6.7266 8.3827 13.9782 28.3109 46.4988 66.8633 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 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 27.0141 46.3796 66.2688 69.3703 155.0156 234.2358 240.3061 318.3634 324.7367 401.7763 478.1360 552.4296 616.8541 627.8994 666.2202 702.1177 777.8083 789.2754 806.3335 850.8441 893.8336 924.3210 975.3793 989.4319 995.3077 995.9697 1025.3695 1030.7194 1065.1222 1071.0671 1126.0616 1172.2666 1186.3424 1218.0077 1229.6684 1239.6813 1288.8293 1324.0462 1384.5683 1396.0737 1440.0215 1456.7598 1462.9574 1470.0181 1482.4236 1483.9632 1592.9380 1613.4487 2983.6160 2999.0963 3005.9480 3059.9635 3076.0794 3077.9340 3094.5390 3118.7325 3120.9470 3134.0090 3145.4263 3162.4186 3.4697 4.6436 2.0093 4.4260 4.8491 4.5322 1.1012 3.6499 2.3066 2.8012 3.7173 5.4062 6.3385 4.7907 4.5738 1.6286 2.2250 1.1116 3.8500 1.2499 1.4743 1.4566 1.3910 5.6683 1.3835 1.7746 2.1993 1.2067 2.2013 1.4934 1.0933 1.0524 1.1124 1.8158 1.6036 1.2363 1.2723 1.2786 8.6491 1.2032 2.1977 1.0999 1.0994 1.0392 2.3404 1.0518 6.0897 6.1721 1.0354 1.0566 1.0565 1.1064 1.1085 1.0989 1.1028 1.0849 1.0880 1.0920 1.0964 1.1017 0.0015 0.0059 0.0052 0.0125 0.0687 0.1465 0.0375 0.2180 0.1433 0.2664 0.5007 0.9721 1.4210 1.1128 1.1961 0.4730 0.7931 0.4080 1.4748 0.5331 0.6940 0.7332 0.7797 3.2695 0.8075 1.0372 1.3624 0.7553 1.4714 1.0094 0.8168 0.8521 0.9224 1.5872 1.4286 1.1194 1.2452 1.3206 9.7690 1.3817 2.6850 1.3752 1.3863 1.3231 3.0303 1.3647 9.1043 9.4665 5.4304 5.5995 5.6245 6.1039 6.1800 6.1338 6.2222 6.2174 6.2437 6.3191 6.3912 6.4915 0.0117 2.5800 0.0025 0.9906 0.4673 0.1162 0.0736 1.5585 0.5960 0.0020 6.3430 3.2302 0.1379 8.6603 18.8054 63.6891 26.2654 8.9159 6.8171 0.0415 1.3989 2.7621 0.0172 0.0480 2.2376 15.3271 7.5238 0.9445 7.5214 8.2918 2.4696 0.0526 0.6462 3.2211 26.5727 0.1377 12.4850 0.1654 0.0784 17.8616 7.8703 7.3990 3.7810 14.7681 13.9687 8.9639 1.0513 3.1443 38.5843 45.5704 21.6236 9.1986 13.7053 33.2985 45.4271 6.0227 1.4064 15.4296 44.2972 22.5127 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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