Gaussian 09 GINC-KIMIK2064 CBGUSER 000145437 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7824.inp" -scrdir="/scratch/" chk=000145437.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 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 (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 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 2 3 4 5 3 8 9 10 11 6 12 7 13 14 15 1.5333 1.5345 1.4961 1.4344 1.5105 1.0882 1.0879 1.0878 1.0881 1.3302 1.092 1.2052 1.0809 1.0815 1.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 8 1 1 2 2 10 1 1 6 4 4 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 4 5 4 5 5 8 9 8 9 9 10 11 10 11 11 6 12 12 13 14 14 120.3762 118.4499 118.4705 118.5347 112.3837 119.1519 118.9509 119.7126 119.6666 110.7839 118.8884 119.2076 119.7169 119.74 110.7701 123.739 113.7377 122.5167 123.1561 123.657 113.1858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 1 5 1 5 5 7 5 7 7 15 7 15 8 8 8 8 -1 -1 -2 -2 180.2525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0535 179.5942 179.8848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 4 5 5 4 4 5 5 2 2 3 3 5 5 8 8 9 9 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 6 6 6 6 8 9 8 9 10 11 10 11 6 12 6 12 6 12 10 11 10 11 13 14 13 14 143.3184 2.7039 -1.7277 -142.3422 0.4335 -140.144 142.4286 1.8512 -43.0944 137.8213 -111.9077 69.008 103.8962 -75.1881 -142.8086 -0.025 -0.1285 142.6551 -179.3692 0.2199 -0.3633 179.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1684 LenP2D= 6501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.38D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.01670 0.01826 0.01928 0.02103 0.02649 0.02934 0.03007 0.03078 0.03221 0.03631 0.04233 0.06350 0.06892 0.07891 0.08649 0.11643 0.12975 0.15409 0.15869 0.16088 0.18785 0.19034 0.23513 0.24602 0.27070 0.29274 0.34602 0.34890 0.35058 0.35113 0.35162 0.35791 0.36296 0.37270 0.39188 0.42262 0.59320 1.00648 RFO step: Lambda=-2.65278701D-07. 1 2 0.00117565 0.00000072 0.00000206 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.95623 2.95353 2.84521 2.74582 2.86815 2.06571 2.06687 2.06689 2.06549 2.56614 2.07591 2.33259 2.06825 2.07381 2.02992 2.06887 2.03992 2.07273 2.04025 2.01757 2.04017 2.01421 2.06626 2.07605 2.01191 2.01657 2.03881 2.07645 2.06605 2.01063 2.20880 1.99694 2.07745 2.10953 2.14339 2.03027 3.13427 3.14652 3.14642 3.13742 2.49608 0.04509 -0.04850 -2.49949 -0.05172 -2.50184 2.50006 0.04994 0.60935 -2.52990 -0.56263 2.58131 -3.12183 0.02211 -2.59013 0.00089 0.00341 2.59443 -3.13854 0.00298 0.00061 -3.14106 -0.00004 -0.00006 0.00007 0.00009 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00011 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00011 -0.00007 0.00005 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00008 -0.00005 -0.00003 0.00000 0.00005 -0.00005 -0.00005 0.00001 0.00004 0.00000 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00006 -0.00001 0.00001 0.00005 0.00003 -0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00013 -0.00037 -0.00016 0.00021 0.00011 0.00003 -0.00005 0.00007 0.00006 0.00001 0.00010 0.00005 0.00005 -0.00002 0.00013 0.00080 -0.00010 0.00020 -0.00034 -0.00039 -0.00013 0.00061 0.00011 -0.00003 -0.00027 0.00058 -0.00010 0.00014 -0.00001 -0.00036 0.00025 -0.00009 -0.00016 -0.00031 0.00023 0.00008 -0.00001 0.00049 0.00038 0.00004 -0.00004 -0.00024 -0.00044 -0.00064 0.00101 0.00098 -0.00002 -0.00006 -0.00221 -0.00265 -0.00272 -0.00317 -0.00171 -0.00215 0.00040 -0.00014 -0.00005 -0.00059 -0.00023 0.00008 0.00023 0.00054 -0.00012 -0.00018 0.00021 0.00012 0.00000 -0.00005 0.00004 -0.00001 0.00004 0.00015 -0.00009 -0.00010 -0.00004 -0.00001 -0.00009 0.00018 -0.00044 0.00048 -0.00004 -0.00013 -0.00016 -0.00032 0.00032 0.00024 -0.00010 0.00027 0.00001 0.00011 0.00006 -0.00025 -0.00020 0.00040 -0.00020 -0.00015 -0.00009 0.00024 -0.00016 -0.00019 0.00079 -0.00106 -0.00097 -0.00013 -0.00026 0.00059 0.00000 0.00007 0.00048 0.00055 0.00378 0.00379 0.00347 0.00348 0.00297 0.00298 -0.00008 -0.00033 0.00079 0.00053 0.00008 0.00014 0.00007 0.00013 -0.00025 -0.00055 0.00006 0.00034 0.00010 -0.00002 -0.00001 0.00005 0.00010 0.00016 0.00001 -0.00005 0.00001 -0.00002 0.00005 0.00098 -0.00054 0.00068 -0.00038 -0.00052 -0.00029 0.00029 0.00043 0.00021 -0.00037 0.00085 -0.00009 0.00025 0.00005 -0.00061 0.00005 0.00031 -0.00036 -0.00046 0.00014 0.00032 -0.00018 0.00029 0.00117 -0.00102 -0.00101 -0.00037 -0.00070 -0.00006 0.00101 0.00105 0.00046 0.00050 0.00158 0.00115 0.00075 0.00031 0.00126 0.00082 0.00032 -0.00047 0.00073 -0.00006 -0.00016 0.00022 0.00029 0.00067 2.95598 2.95298 2.84527 2.74616 2.86826 2.06569 2.06686 2.06694 2.06559 2.56630 2.07592 2.33254 2.06825 2.07379 2.02997 2.06985 2.03939 2.07341 2.03987 2.01706 2.03988 2.01451 2.06669 2.07626 2.01154 2.01742 2.03872 2.07671 2.06610 2.01002 2.20885 1.99725 2.07709 2.10907 2.14353 2.03059 3.13410 3.14682 3.14759 3.13639 2.49507 0.04472 -0.04920 -2.49955 -0.05071 -2.50079 2.50052 0.05043 0.61093 -2.52875 -0.56188 2.58163 -3.12057 0.02293 -2.58981 0.00042 0.00414 2.59437 -3.13870 0.00320 0.00090 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000041 0.004235 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.115378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 2 3 4 5 3 8 9 10 11 6 12 7 13 14 15 1.5644 1.5629 1.5056 1.453 1.5178 1.0931 1.0937 1.0938 1.093 1.3579 1.0985 1.2344 1.0945 1.0974 1.0742 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 2 2 3 3 4 1 1 3 3 8 1 1 2 2 10 1 1 6 4 4 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 4 5 4 5 5 8 9 8 9 9 10 11 10 11 11 6 12 12 13 14 14 118.5374 116.879 118.7588 116.8978 115.5983 116.893 115.4058 118.3882 118.9487 115.2742 115.5411 116.8154 118.972 118.3759 115.2006 126.5548 114.4161 119.029 120.867 122.8072 116.3259 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 1 5 1 5 7 5 7 15 7 8 8 8 -1 -1 -2 179.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 180.2825 180.2767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4 4 5 5 4 4 5 5 2 2 3 3 5 5 8 8 9 9 1 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 3 3 3 3 6 6 6 8 9 8 9 10 11 10 11 6 12 6 12 6 12 10 11 10 11 13 14 13 143.0147 2.5833 -2.7789 -143.2103 -2.9632 -143.3449 143.2429 2.8612 34.9132 -144.9524 -32.2361 147.8983 -178.8676 1.2668 -148.4034 0.0513 0.1954 148.6501 -179.8253 0.1705 0.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.533297 0.000000 1.534470 1.510471 0.000000 1.496092 2.628551 2.604159 0.000000 1.434387 2.550285 2.552427 2.435193 0.000000 2.493631 3.146089 3.599413 1.330159 3.379620 0.000000 2.639576 3.631676 3.635147 3.491478 1.205206 4.351587 0.000000 2.271693 1.088155 2.257195 3.533876 2.764424 3.983747 3.596152 0.000000 2.269206 1.087867 2.256453 2.837212 3.452937 2.939590 4.561003 1.790989 0.000000 2.269501 2.256939 1.087781 2.796814 3.454505 3.724337 4.564587 3.148231 2.588144 0.000000 2.273331 2.257448 1.088093 3.502879 2.768310 4.594881 3.602715 2.589580 3.147597 1.790719 0.000000 2.178528 3.472516 2.994389 1.091973 2.870577 2.126804 3.785732 4.395410 3.762637 2.974651 3.744255 0.000000 3.491885 4.193824 4.530557 2.123772 4.306390 1.080913 5.196879 5.056044 3.893784 4.492469 5.531723 2.508375 0.000000 2.781828 2.972977 3.855431 2.129194 3.623955 1.081484 4.561804 3.628320 2.571677 4.114633 4.847213 3.106240 1.805125 0.000000 3.671729 4.607199 4.611430 4.456108 2.237369 5.260604 1.032164 4.447100 5.542415 5.547293 4.455182 4.674753 6.045998 5.448602 0.000000 3.4946172 2.4718275 1.7329701 -9.89214 -9.88811 -0.81094 -0.70000 -0.67937 -0.58996 -0.55080 -0.51886 -0.47420 -0.45033 -0.43974 -0.40487 -0.36681 -0.32583 -0.31531 -0.30322 -0.29352 -0.23986 -0.23065 -0.21831 -0.03129 0.01279 0.02705 0.07757 0.10273 0.11429 0.11809 0.12799 0.13330 0.13850 0.16265 0.18695 0.19573 0.21124 0.23153 0.24797 0.25739 0.26252 0.26649 0.28528 0.30625 0.31575 0.31874 0.33649 0.35428 0.37273 0.39253 0.39778 0.41661 0.42322 0.46746 0.48270 0.50995 0.52072 0.58708 0.59145 0.62006 0.66104 0.67349 0.85798 0.88279 0.92407 0.94016 0.95508 0.99695 1.03995 1.09913 1.13743 1.15507 1.16792 1.21155 1.24227 1.34046 1.38411 22.32411 22.48805 22.54294 22.62401 22.66972 22.69685 22.79194 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 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 -9.93997 -9.90975 -9.90713 -9.90661 -9.90422 -9.89214 -9.88811 -0.81094 -0.70000 -0.67937 -0.58996 -0.55080 -0.51886 -0.47420 -0.45033 -0.43974 -0.40487 -0.36681 -0.32583 -0.31531 -0.30322 -0.29352 -0.23986 -0.23065 -0.21831 -0.03129 0.01279 0.02705 0.07757 0.10273 0.11429 0.11809 0.12799 0.13330 0.13850 0.16265 0.18695 0.19573 0.21124 0.23153 0.24797 0.25739 0.26252 0.26649 0.28528 0.30625 0.31575 0.31874 0.33649 0.35428 0.37273 0.39253 0.39778 0.41661 0.42322 0.46746 0.48270 0.50995 0.52072 0.58708 0.59145 0.62006 0.66104 0.67349 0.85798 0.88279 0.92407 0.94016 0.95508 0.99695 1.03995 1.09913 1.13743 1.15507 1.16792 1.21155 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-0.09858 0.66267 -3.55894 -0.09058 0.06476 0.10581 -0.02500 0.15896 -0.04848 -0.12848 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.17414 0.81417 0.73519 0.48575 0.89265 0.85381 0.92820 0.04390 -0.04907 0.02043 1.17421 0.81435 0.73476 0.61368 0.96197 0.86891 0.85899 0.25470 0.15718 0.10036 1.17422 0.81436 0.73590 0.61035 0.96193 0.84717 0.87865 0.25984 0.11433 0.12940 1.17445 0.81407 0.76141 0.46480 0.84243 0.80935 0.94181 0.07780 0.14497 0.08843 1.17454 0.81378 0.76510 0.22579 0.92136 0.84423 0.80189 -0.03290 0.09843 0.16292 1.17441 0.81424 0.75723 0.57666 0.87855 0.81696 0.93983 0.19308 0.24477 0.18007 1.17446 0.81402 0.74153 0.50722 0.94940 0.84135 0.80988 0.18672 0.23914 0.25802 0.51430 0.23557 0.51468 0.24445 0.51447 0.24489 0.51415 0.23314 0.51672 0.25111 0.51937 0.25955 0.51835 0.25172 0.51865 0.19231 0.6354 0.6579 -0.0506 0.9160 -38.6420 -41.8439 -40.7038 0.0307 -0.1471 -0.1555 1.7546 -1.4473 -0.3072 0.0307 -0.1471 -0.1555 -15.3960 -1.8052 -2.6887 -3.0222 -13.8840 -1.2353 4.1956 0.9207 2.2036 0.6780 -479.6583 -392.5934 -132.5839 26.2723 9.8926 1.8827 17.7762 18.0716 7.6107 -122.7142 -113.8344 -82.5010 1.5313 5.6124 -3.5861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.564371 0.000000 1.562940 1.517762 0.000000 1.505622 2.639055 2.640839 0.000000 1.453027 2.571749 2.570771 2.503722 0.000000 2.558580 3.161378 3.152998 1.357942 3.797607 0.000000 2.687359 3.666742 3.666386 3.607353 1.234355 4.945928 0.000000 2.277979 1.093128 2.253031 3.532412 2.735210 4.197280 3.564343 0.000000 2.260898 1.093739 2.259838 2.773653 3.456252 2.856146 4.587726 1.847191 0.000000 2.261233 2.260110 1.093751 2.779565 3.456640 2.843286 4.588653 3.162106 2.576957 0.000000 2.275688 2.252800 1.093013 3.534148 2.732789 4.186386 3.562835 2.556940 3.162348 1.846352 0.000000 2.200231 3.531049 3.543028 1.098524 2.606144 2.120965 3.436789 4.271507 3.742892 3.765149 4.287546 0.000000 3.542411 4.226639 4.223416 2.137024 4.637620 1.094469 5.699940 5.237107 3.843959 3.840880 5.232451 2.452607 0.000000 2.863698 2.959759 2.937624 2.159438 4.275684 1.097415 5.493533 4.032167 2.446958 2.403407 4.004767 3.118252 1.862119 0.000000 3.761545 4.678094 4.677845 4.620158 2.308533 5.971630 1.074187 4.444540 5.608927 5.609866 4.443231 4.316625 6.670413 6.557642 0.000000 4.3215186 2.1057340 1.5992379 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= 85 85 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1682 LenP2D= 6480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.10D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.877394307319 -270.933648125832 -0.056253818514 -271.011269748761 -0.077621622929 -271.010910059988 0.000359688774 -271.013261082298 -0.002351022311 -271.013917813993 -0.000656731694 -271.013939639042 -0.000021825050 -271.013940942590 -0.000001303548 -271.013948370151 -0.000007427561 -271.013948431949 -0.000000061799 -271.013948415477 0.000000016472 -271.013948437126 -0.000000021649 -271.013948438096 -0.000000000970 -271.013948438191 -0.000000000095 -271.013948438204 -0.000000000013 -271.013948438208 -0.000000000004 -271.013948438 16 2.699250954921e+02 -1.148661847250e+03 3.476124411402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948750. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49968023e-01 2.58849890e-01 -1.99229847e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003808443 0.000178459 -0.000298081 0.001851609 0.003430590 -0.014010178 -0.002829798 0.012102260 0.009213324 -0.010636165 0.010934126 0.011332833 0.035363238 0.024037595 -0.000851252 0.018089316 -0.011299312 -0.010863515 -0.021097832 -0.011361491 0.000750220 -0.006662846 -0.000333262 0.000918405 0.006599728 -0.001451687 0.002705266 0.007553635 -0.002306933 0.000236032 -0.006550244 -0.001064118 -0.001825270 0.002572551 -0.004078293 0.004438595 0.007003690 -0.006391511 0.007557358 -0.004360923 0.004906976 -0.010090789 -0.030704403 -0.017303397 0.000787051 0.035363238 0.011144665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -271.022039300853 -271.022063151902 -0.000023851049 -271.022062776140 0.000000375762 -271.022063318242 -0.000000542101 -271.022063350589 -0.000000032347 -271.022063355860 -0.000000005271 -271.022063357605 -0.000000001745 -271.022063357629 -0.000000000024 -271.022063357634 -0.000000000005 -271.022063358 9 2.694943345714e+02 -1.142107475829e+03 3.445509325820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -9.948401 -9.915160 -9.915024 -9.914557 -9.912397 -9.899958 -9.894931 -0.807362 -0.691928 -0.677267 -0.592138 -0.550104 -0.512056 -0.473949 -0.454695 -0.432902 -0.391901 -0.359837 -0.335722 -0.326844 -0.322783 -0.285728 -0.239253 -0.237250 -0.205558 -0.036504 0.004871 0.010137 0.084815 0.086694 0.091035 0.107093 0.119323 0.135861 0.141562 0.151228 0.174841 0.184664 0.215309 0.221948 0.238525 0.248319 0.261033 0.280961 0.285332 0.314299 0.319621 0.323918 0.352073 0.354662 0.370167 0.376884 0.387078 0.423342 0.429324 0.430614 0.456139 0.481209 0.500843 0.521114 0.569869 0.577188 0.673054 0.744069 0.846150 0.880138 0.913644 0.940639 0.949054 0.969966 1.018794 1.110916 1.151141 1.154198 1.157552 1.217263 1.236552 1.320563 1.351034 22.326621 22.482628 22.536711 22.608330 22.655951 22.696196 22.768733 15.957947 15.957521 15.956310 15.956559 15.951517 15.955515 15.956626 1.458027 1.571810 1.760915 1.538752 1.329206 1.376342 1.165489 1.098463 1.170213 1.087059 1.341870 1.038712 1.173285 1.091697 1.264338 1.128901 1.205489 1.254604 1.329157 1.392863 1.406037 1.153397 1.304025 1.138849 1.116625 1.081114 1.000837 1.363000 1.319499 1.069750 0.867170 0.980901 0.804140 1.336549 1.132436 1.633530 1.375407 1.338252 1.256760 1.443612 1.853935 1.778251 1.841997 2.102115 1.719491 1.992999 1.292843 1.712683 2.355005 2.014650 1.623669 1.654496 1.338768 2.899392 1.482423 1.732314 2.177044 3.139523 3.433857 3.047225 3.062633 3.080580 2.953654 2.639445 2.633105 2.424491 2.617289 3.050647 2.633893 2.826297 3.463348 2.874809 57.398058 57.384801 57.396049 57.379319 57.398943 57.391850 57.435843 2.694943345714D+02 PT1110.500S Mon Oct 2 21:44:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.100846 -0.539104 -0.526144 -0.119513 0.224863 -0.575790 -0.521744 0.250133 0.240873 0.240639 0.252712 0.232174 0.221077 0.229932 0.289045 0.00000 -9.89996 -9.89493 -0.80736 -0.69193 -0.67727 -0.59214 -0.55010 -0.51206 -0.47395 -0.45470 -0.43290 -0.39190 -0.35984 -0.33572 -0.32684 -0.32278 -0.28573 -0.23925 -0.23725 -0.20556 -0.03650 0.00487 0.01014 0.08482 0.08669 0.09104 0.10709 0.11932 0.13586 0.14156 0.15123 0.17484 0.18466 0.21531 0.22195 0.23852 0.24832 0.26103 0.28096 0.28533 0.31430 0.31962 0.32392 0.35207 0.35466 0.37017 0.37688 0.38708 0.42334 0.42932 0.43061 0.45614 0.48121 0.50084 0.52111 0.56987 0.57719 0.67305 0.74407 0.84615 0.88014 0.91364 0.94064 0.94905 0.96997 1.01879 1.11092 1.15114 1.15420 1.15755 1.21726 1.23655 1.32056 1.35103 22.32662 22.48263 22.53671 22.60833 22.65595 22.69620 22.76873 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 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 -9.94840 -9.91516 -9.91502 -9.91456 -9.91240 -9.89996 -9.89493 -0.80736 -0.69193 -0.67727 -0.59214 -0.55010 -0.51206 -0.47395 -0.45470 -0.43290 -0.39190 -0.35984 -0.33572 -0.32684 -0.32278 -0.28573 -0.23925 -0.23725 -0.20556 -0.03650 0.00487 0.01014 0.08482 0.08669 0.09104 0.10709 0.11932 0.13586 0.14156 0.15123 0.17484 0.18466 0.21531 0.22195 0.23852 0.24832 0.26103 0.28096 0.28533 0.31430 0.31962 0.32392 0.35207 0.35466 0.37017 0.37688 0.38708 0.42334 0.42932 0.43061 0.45614 0.48121 0.50084 0.52111 0.56987 0.57719 0.67305 0.74407 0.84615 0.88014 0.91364 0.94064 0.94905 0.96997 1.01879 1.11092 1.15114 1.15420 1.15755 1.21726 1.23655 1.32056 1.35103 22.32662 22.48263 22.53671 22.60833 22.65595 22.69620 22.76873 0.60049 -0.00091 -0.00030 -0.00115 -0.00168 0.00027 0.00005 -0.08695 -0.01360 -0.01458 -0.06967 0.00040 0.01382 0.04163 0.00464 0.00751 -0.00256 0.00228 0.00091 0.02667 0.00125 -0.00601 0.00006 0.00024 0.00002 -0.00025 0.00748 -0.00025 0.00487 -0.05317 0.01685 -0.04529 0.02977 0.00102 0.00007 0.00561 0.04559 0.00737 -0.00848 -0.03391 0.00571 -0.00053 -0.00004 0.02132 -0.00110 0.00035 -0.00097 0.04013 0.04640 -0.00082 -0.04705 -0.00328 -0.01304 0.00273 -0.04865 -0.00835 0.01725 -0.00033 0.02342 -0.01468 0.00950 -0.00165 0.00347 -0.01369 -0.02613 -0.01339 0.00097 0.00045 -0.03957 0.03430 -0.01807 -0.00377 -0.00829 -0.01059 0.10999 0.02506 -0.00126 -0.00489 0.05789 -0.69666 0.26874 0.43349 -0.00408 -1.24588 0.79886 0.41114 0.43382 -0.00061 -0.00020 -0.00074 -0.00104 0.00031 0.00007 -0.10923 -0.01704 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0.44583 0.03262 -0.15795 2.49661 1.15512 -0.15443 -0.96616 1.05106 -1.44636 -1.37611 -0.02327 0.04839 -0.84909 -1.00751 0.25777 0.06112 -0.02589 -0.23259 0.34195 -0.27851 0.01341 -3.52210 0.85489 -0.07863 0.06596 0.06288 0.00049 0.13810 -0.03041 -0.16209 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.17420 0.81416 0.73345 0.51011 0.87823 0.84965 0.91679 0.04320 -0.11156 0.06607 1.17428 0.81432 0.73921 0.60912 0.96088 0.85947 0.84382 0.27209 0.15870 0.08332 1.17427 0.81432 0.73894 0.60940 0.95911 0.82895 0.87734 0.26926 0.12425 0.11944 1.17450 0.81406 0.76455 0.47501 0.91618 0.89416 0.76048 0.00710 0.08350 0.22576 1.17455 0.81382 0.76462 0.27773 0.93177 0.81343 0.79641 -0.04686 0.15141 0.16217 1.17441 0.81431 0.74960 0.59785 0.92756 0.91502 0.77977 0.12112 0.23064 0.28329 1.17451 0.81410 0.74108 0.53842 0.94499 0.79811 0.81556 0.16625 0.25036 0.26437 0.51194 0.23286 0.51212 0.23212 0.51223 0.23329 0.51197 0.23291 0.51296 0.25059 0.51210 0.27005 0.51330 0.27980 0.49880 0.22254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.125700 -0.515203 -0.515276 -0.115300 0.160957 -0.593573 -0.507749 0.255195 0.255763 0.254486 0.255122 0.236452 0.217856 0.206905 0.278665 0.00000 1.60091824e-01 2.64961809e-01 -1.07922714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4069 0.6735 -0.2743 0.8333 -37.5030 -40.7151 -44.2417 0.7233 -0.8680 -1.3060 3.3170 0.1048 -3.4218 0.7233 -0.8680 -1.3060 -13.1182 -6.0873 -6.8562 0.8050 -8.3571 3.2234 -1.1355 2.4174 4.0200 0.9664 -548.6561 -306.2793 -138.9811 28.0731 0.7564 -15.6720 36.4330 28.2084 30.7343 -144.4728 -141.2683 -73.6874 -2.4629 11.2692 -0.3113 0 -271.0220634 9.234E-9 8.19E-5 2.4660736,0.0779252,-2.5439988,0.5377576,-0.6453287,-0.9710045 C01 [X(C7H8)] 0.1600918 0.2649618 -0.1079227 @ 0.000221359 0.000255803 -0.000110435 -0.000092193 0.000035440 0.000067629 0.000010447 -0.000158524 -0.000038871 -0.000199641 -0.000147780 0.000051219 -0.000117181 -0.000082424 -0.000016948 0.000157351 0.000031714 -0.000042109 0.000046340 0.000061107 -0.000001037 0.000017918 -0.000038731 -0.000019705 -0.000024969 -0.000002001 -0.000027152 -0.000001863 0.000049570 0.000037428 -0.000003480 0.000023519 0.000030139 0.000049347 -0.000003155 0.000024313 -0.000038997 -0.000027287 0.000019810 -0.000010847 0.000010514 0.000022040 -0.000013590 -0.000007766 0.000003679 84.0749 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000145437 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000145437-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 000145437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 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 (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| 0.000264 0.000091 0.055631 0.013319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 257.0401327679 86 200 86 25 25 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.564371 0.000000 1.562940 1.517762 0.000000 1.505623 2.639056 2.640839 0.000000 1.453027 2.571749 2.570771 2.503723 0.000000 2.558581 3.161379 3.152997 1.357942 3.797608 0.000000 2.687359 3.666743 3.666386 3.607354 1.234356 4.945929 0.000000 2.277979 1.093128 2.253031 3.532413 2.735210 4.197281 3.564343 0.000000 2.260898 1.093739 2.259838 2.773653 3.456252 2.856146 4.587726 1.847191 0.000000 2.261234 2.260110 1.093751 2.779566 3.456641 2.843285 4.588653 3.162106 2.576957 0.000000 2.275687 2.252800 1.093012 3.534148 2.732789 4.186386 3.562835 2.556940 3.162348 1.846352 0.000000 2.200231 3.531049 3.543028 1.098523 2.606144 2.120965 3.436790 4.271506 3.742892 3.765148 4.287546 0.000000 3.542412 4.226639 4.223416 2.137024 4.637621 1.094469 5.699940 5.237108 3.843959 3.840880 5.232451 2.452606 0.000000 2.863699 2.959760 2.937624 2.159439 4.275684 1.097415 5.493534 4.032167 2.446958 2.403408 4.004767 3.118251 1.862119 0.000000 3.761545 4.678093 4.677845 4.620158 2.308533 5.971630 1.074187 4.444540 5.608927 5.609866 4.443230 4.316625 6.670413 6.557642 0.000000 C7H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/CRV:1.2,2.3,3.2,4.3/rA:15CCCC3C2C3C2HHHHHHHH/rB:s1;s1s2;s1;s1;s4;s5;s2;s2;s3;s3;s4;s6;s6;s7;/rC:;;;;;;;;;;;;;;; 4.3215185 2.1057336 1.5992377 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= 1711 NPrTT= 8686 LenC2= 1682 LenP2D= 6480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.10D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.898296617382 -270.948301311330 -0.050004693949 -271.017774331738 -0.069473020408 -271.017090296844 0.000684034894 -271.020936956846 -0.003846660001 -271.021926462937 -0.000989506091 -271.021972638072 -0.000046175135 -271.021974076677 -0.000001438604 -271.022044772160 -0.000070695483 -271.022044858050 -0.000000085890 -271.022044844978 0.000000013071 -271.022044861619 -0.000000016640 -271.022044863276 -0.000000001657 -271.022044863366 -0.000000000090 -271.022044863385 -0.000000000019 -271.022044863387 -0.000000000002 -271.022044863 16 2.694943910856e+02 -1.142107487944e+03 3.445509192271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7942813. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.18D-15 2.08D-09 XBig12= 1.76D+02 6.94D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.18D-15 2.08D-09 XBig12= 5.98D+01 1.78D+00. 45 vectors produced by pass 2 Test12= 3.18D-15 2.08D-09 XBig12= 6.32D-01 1.57D-01. 45 vectors produced by pass 3 Test12= 3.18D-15 2.08D-09 XBig12= 1.30D-04 1.99D-03. 20 vectors produced by pass 4 Test12= 3.18D-15 2.08D-09 XBig12= 2.88D-08 3.23D-05. 3 vectors produced by pass 5 Test12= 3.18D-15 2.08D-09 XBig12= 1.95D-12 1.92D-07. 1 vectors produced by pass 6 Test12= 3.18D-15 2.08D-09 XBig12= 3.55D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.707 -6.503 65.191 0.144 -0.067 45.251 191.002 -22.994 104.228 0.457 -0.099 69.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.500S Mon Oct 2 21:45:33 2017 -9.94840 -9.91516 -9.91502 -9.91456 -9.91240 -9.89996 -9.89493 -0.80736 -0.69193 -0.67727 -0.59214 -0.55010 -0.51206 -0.47395 -0.45469 -0.43290 -0.39190 -0.35984 -0.33572 -0.32685 -0.32279 -0.28573 -0.23926 -0.23725 -0.20556 -0.03651 0.00488 0.01014 0.08482 0.08670 0.09104 0.10710 0.11933 0.13587 0.14156 0.15123 0.17484 0.18467 0.21532 0.22195 0.23853 0.24833 0.26103 0.28097 0.28533 0.31430 0.31962 0.32392 0.35207 0.35467 0.37016 0.37689 0.38708 0.42333 0.42933 0.43063 0.45615 0.48123 0.50085 0.52110 0.56987 0.57715 0.67307 0.74412 0.84615 0.88014 0.91364 0.94064 0.94905 0.96996 1.01880 1.11092 1.15114 1.15419 1.15756 1.21727 1.23655 1.32056 1.35106 22.32662 22.48263 22.53671 22.60833 22.65595 22.69620 22.76873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.125861 -0.515244 -0.515329 -0.115321 0.160936 -0.593581 -0.507725 0.255182 0.255755 0.254482 0.255115 0.236437 0.217872 0.206897 0.278662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.125861 -0.004307 -0.005733 0.121116 0.160936 -0.168812 -0.229062 0.00000 -1.80931907e-01 2.73395595e-01 5.17094077e-03 1.00706726e+02 -6.50294911e+00 6.51908892e+01 1.43553228e-01 -6.66509434e-02 4.52511780e+01 -20.7945 -14.7157 -9.5845 -0.0005 -0.0004 0.0005 36.3422 140.4552 191.5172 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 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 35.1860 140.4477 191.5096 243.8547 301.0011 458.3670 509.9112 512.8696 599.4701 634.6971 655.1737 656.1744 781.7211 802.5466 901.8226 915.8209 935.0067 937.3103 1000.3466 1043.6786 1068.5060 1070.4161 1170.4044 1234.3699 1265.4338 1315.1664 1423.7592 1439.5673 1463.8129 1647.4839 2137.7484 3092.0246 3098.9137 3106.1118 3115.4998 3200.7021 3203.3538 3222.2579 3429.5155 1.8597 3.6565 2.9443 2.9601 1.9200 3.0743 4.1625 6.0602 1.2105 3.4115 2.2071 1.2395 1.0352 4.6296 1.4993 1.3394 1.1269 2.9056 1.1516 1.1788 1.8576 1.3689 1.3374 2.6661 2.9599 1.4619 1.2453 1.0847 1.2072 4.6113 6.1769 1.0612 1.0502 1.0625 1.0939 1.1130 1.1183 1.1159 1.1572 0.0014 0.0425 0.0636 0.1037 0.1025 0.3806 0.6377 0.9392 0.2563 0.8097 0.5582 0.3144 0.3727 1.7568 0.7184 0.6619 0.5804 1.5040 0.6790 0.7565 1.2495 0.9241 1.0794 2.3934 2.7926 1.4898 1.4873 1.3244 1.5241 7.3742 16.6317 5.9774 5.9424 6.0399 6.2561 6.7180 6.7611 6.8266 8.0191 1.0923 0.4195 3.2645 0.5137 3.0371 3.1607 1.9152 7.5025 76.6391 9.4899 4.7352 66.9687 0.5404 11.4053 7.5181 74.1581 0.2105 13.5742 16.9675 12.3848 26.0317 18.8995 0.0025 7.0530 4.2701 6.5555 7.7131 12.4449 9.8707 24.5972 29.0875 10.6151 16.7551 4.8990 6.0847 23.2849 0.0242 12.3996 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