Gaussian 09 GINC-KIMIK2033 CBGUSER 000257646 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23161.inp" -scrdir="/scratch/" chk=000257646.chk nprocshared=4 mem=7GB #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 000257646 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 10 28 3 5 6 7 11 8 9 8 17 9 18 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 29 1.3578 1.4307 1.0289 1.2654 1.4432 1.4047 1.4047 1.4941 1.405 1.405 1.3948 1.0889 1.3948 1.0889 1.0887 1.0887 1.4104 1.4072 1.0981 1.0981 1.1004 1.3956 1.0868 1.3949 1.0902 1.3983 1.0901 1.3993 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 10 3 1 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 12 4 4 4 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 28 28 5 2 7 11 11 8 9 9 8 17 17 9 18 18 6 19 19 7 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 29 29 118.9338 122.171 118.8952 117.5472 114.5838 119.4805 120.2533 120.2625 119.4642 119.4578 120.7465 120.5911 119.9301 119.4789 120.5911 119.932 119.477 119.2943 120.2129 120.492 119.2944 120.2133 120.4915 116.8495 122.475 120.6755 112.3425 112.3315 110.6417 106.889 107.1666 107.1686 119.0696 121.0509 119.8795 119.0883 120.4841 120.4277 120.6657 119.4435 119.8908 120.7302 119.4346 119.8352 119.7707 120.1301 120.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 28 3 3 28 28 5 3 3 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 17 17 4 4 18 18 1 1 13 13 1 1 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 10 10 10 10 3 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 2 12 13 12 13 1 8 9 8 17 8 17 9 18 9 18 21 22 23 21 22 23 6 19 6 19 7 20 7 20 5 19 5 19 5 20 5 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 29 15 29 14 29 14 29 179.9649 0.0207 -179.9041 0.1077 0.0419 -179.9463 -179.9936 93.2388 -93.3215 -0.0806 179.9554 -179.3756 0.6604 0.0801 -179.9557 179.3751 -0.6607 -150.8182 -30.2615 89.4577 29.8923 150.449 -89.8317 172.8192 -6.8491 -0.534 179.7977 -172.8201 6.8479 0.5335 -179.7985 0.3049 179.9722 -179.731 -0.0636 -0.3039 -179.9709 179.7318 0.0647 -179.9854 0.0153 0.003 -179.9963 179.9865 -0.0149 -0.0013 179.9974 -0.0025 179.9987 179.9968 -0.002 -0.0011 179.9999 -179.9998 0.0012 0.0001 -179.9996 179.999 -0.0007 0.0017 -179.9986 -179.9993 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6386 LenP2D= 21014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.62D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00276 0.00542 0.00930 0.01449 0.01681 0.01780 0.01931 0.02025 0.02042 0.02050 0.02067 0.02081 0.02082 0.02091 0.02101 0.02109 0.02121 0.02129 0.02131 0.02184 0.02210 0.02473 0.05933 0.06803 0.07203 0.13667 0.14073 0.15351 0.15604 0.15951 0.15986 0.15998 0.16000 0.16002 0.16007 0.16026 0.16046 0.16154 0.20041 0.21578 0.21980 0.22021 0.22377 0.23140 0.23249 0.23613 0.24785 0.25323 0.26311 0.33001 0.33378 0.33645 0.33880 0.34627 0.34776 0.34804 0.34819 0.34903 0.34965 0.34995 0.35133 0.35157 0.35226 0.38589 0.40453 0.41234 0.41668 0.41779 0.43046 0.43583 0.44511 0.44668 0.45259 0.45514 0.45801 0.46331 0.47873 0.50678 0.57368 0.69658 RFO step: Lambda=-1.00904010D-06. 1 2 3 0.00182739 0.00000314 0.00000000 0.00000548 0.00000502 0.00000502 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.58193 2.66431 1.95020 2.48256 2.69931 2.69153 2.67871 2.86851 2.69437 2.68017 2.65461 2.07403 2.66587 2.07182 2.06802 2.06938 2.68531 2.68527 2.08473 2.09045 2.09252 2.66435 2.07352 2.66281 2.06484 2.67293 2.07040 2.67573 2.07088 2.06902 2.12938 2.04506 2.10874 1.99937 1.93696 2.05889 2.10500 2.11927 2.19104 2.01393 2.07821 2.12248 2.07698 2.08372 2.11318 2.08459 2.08542 2.09163 2.08137 2.11019 2.10198 2.06470 2.11651 2.06502 2.12423 2.09394 1.94620 1.94489 1.94149 1.88346 1.87885 1.86536 2.09240 2.09411 2.09668 2.08329 2.08306 2.11684 2.10315 2.08336 2.09668 2.11240 2.07961 2.09117 2.08120 2.10050 2.10148 3.13769 -0.00170 3.13839 -0.00376 -0.00549 3.13555 3.14013 -0.01138 3.13272 0.00271 -3.13770 -3.13189 0.01089 -0.00231 3.13852 3.13222 -0.01013 -3.07926 -0.97340 1.10628 0.06957 2.17543 -2.02807 -3.13993 -0.00064 -0.00093 3.13836 3.14056 0.00049 0.00131 -3.13877 -0.00111 -3.14036 3.13929 0.00004 0.00034 3.14037 -3.14049 -0.00046 3.14099 -0.00033 -0.00006 -3.14138 -3.14097 0.00029 0.00006 3.14132 0.00003 -3.14151 3.14134 -0.00020 -0.00002 3.14150 -3.14128 0.00024 0.00001 -3.14140 3.14155 0.00014 -0.00002 3.14140 -3.14154 -0.00012 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00010 0.00009 0.00001 -0.00009 0.00008 0.00015 -0.00004 -0.00015 0.00004 0.00000 0.00000 0.00000 0.00000 0.00015 0.00003 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00018 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00006 -0.00003 -0.00010 0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00007 -0.00008 0.00002 0.00002 0.00008 0.00008 0.00009 -0.00003 0.00004 0.00003 -0.00008 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00001 -0.00008 0.00015 -0.00007 -0.00001 0.00008 -0.00007 -0.00007 0.00015 -0.00004 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00020 0.00000 -0.00014 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 0.00003 0.00002 -0.00011 -0.00004 0.00036 -0.00023 -0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00004 0.00007 0.00003 -0.00010 -0.00004 0.00005 -0.00001 -0.00003 0.00018 -0.00015 0.00000 0.00001 0.00000 -0.00052 -0.00051 0.00084 -0.00003 -0.00010 0.00036 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00136 -0.00123 -0.00357 -0.00374 -0.00371 -0.00388 -0.00160 -0.00397 -0.00335 -0.00084 -0.00070 -0.00315 -0.00301 0.00110 0.00065 0.00341 0.00296 0.01318 0.01241 0.01310 0.01080 0.01004 0.01072 0.00110 0.00086 0.00046 0.00022 -0.00077 -0.00090 -0.00020 -0.00033 0.00006 0.00031 -0.00008 0.00017 -0.00060 -0.00046 -0.00015 -0.00002 -0.00013 -0.00027 0.00003 -0.00010 0.00004 -0.00013 -0.00013 -0.00030 0.00009 -0.00003 0.00022 0.00011 0.00010 -0.00005 0.00028 0.00013 -0.00011 -0.00006 0.00000 0.00006 0.00001 -0.00004 0.00017 0.00012 -0.00002 0.00001 0.00000 0.00005 -0.00012 -0.00008 0.00013 0.00002 -0.00007 0.00020 0.00004 -0.00003 -0.00011 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00009 -0.00028 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00000 -0.00005 0.00017 0.00004 0.00009 -0.00013 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00004 -0.00008 0.00002 0.00007 -0.00001 -0.00002 0.00003 0.00006 -0.00016 0.00011 0.00002 -0.00003 0.00001 0.00048 -0.00015 -0.00014 -0.00079 0.00031 0.00028 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00115 0.00131 0.00361 0.00367 0.00345 0.00351 0.00145 0.00300 0.00180 0.00002 -0.00052 -0.00043 -0.00097 -0.00017 0.00043 0.00028 0.00088 -0.00761 -0.00840 -0.00824 -0.00808 -0.00886 -0.00870 -0.00169 -0.00066 -0.00045 0.00059 0.00143 0.00064 0.00031 -0.00047 0.00029 -0.00076 0.00084 -0.00022 0.00000 0.00081 -0.00059 0.00021 0.00004 0.00022 -0.00002 0.00015 0.00004 0.00016 0.00010 0.00022 -0.00009 0.00006 -0.00027 -0.00012 -0.00007 0.00003 -0.00019 -0.00010 0.00012 0.00008 -0.00003 -0.00007 -0.00004 0.00000 -0.00014 -0.00009 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00015 0.00013 0.00010 -0.00014 0.00013 0.00019 -0.00007 -0.00017 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00029 0.00009 -0.00042 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00006 -0.00002 0.00041 -0.00039 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00067 0.00071 -0.00083 0.00020 0.00064 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00008 0.00004 -0.00007 -0.00027 -0.00037 -0.00014 -0.00097 -0.00155 -0.00082 -0.00122 -0.00356 -0.00397 0.00093 0.00108 0.00370 0.00385 0.00557 0.00402 0.00486 0.00272 0.00118 0.00201 -0.00060 0.00020 0.00001 0.00081 0.00065 -0.00026 0.00011 -0.00080 0.00036 -0.00046 0.00077 -0.00005 -0.00059 0.00034 -0.00074 0.00020 -0.00009 -0.00005 0.00001 0.00005 0.00008 0.00003 -0.00003 -0.00008 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00003 0.00009 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 2.58195 2.66429 1.95021 2.48253 2.69934 2.69139 2.67884 2.86861 2.69422 2.68029 2.65481 2.07396 2.66569 2.07188 2.06802 2.06937 2.68531 2.68527 2.08502 2.09054 2.09210 2.66435 2.07352 2.66281 2.06484 2.67294 2.07040 2.67573 2.07088 2.06902 2.12934 2.04507 2.10876 1.99934 1.93702 2.05888 2.10541 2.11888 2.19102 2.01395 2.07822 2.12252 2.07695 2.08371 2.11318 2.08463 2.08538 2.09158 2.08140 2.11021 2.10200 2.06472 2.11647 2.06504 2.12420 2.09394 1.94616 1.94423 1.94219 1.88263 1.87905 1.86600 2.09239 2.09412 2.09668 2.08329 2.08305 2.11685 2.10315 2.08335 2.09668 2.11239 2.07961 2.09118 2.08120 2.10050 2.10148 3.13748 -0.00162 3.13842 -0.00383 -0.00575 3.13518 3.13999 -0.01235 3.13117 0.00189 -3.13892 -3.13545 0.00692 -0.00138 3.13960 3.13593 -0.00628 -3.07369 -0.96938 1.11113 0.07230 2.17661 -2.02606 -3.14052 -0.00043 -0.00092 3.13917 3.14122 0.00023 0.00142 -3.13957 -0.00075 -3.14082 3.14006 -0.00001 -0.00025 3.14072 -3.14123 -0.00026 3.14089 -0.00038 -0.00005 -3.14133 -3.14089 0.00032 0.00003 3.14125 0.00002 -3.14148 3.14130 -0.00021 0.00001 3.14148 -3.14119 0.00027 0.00003 -3.14138 3.14153 0.00012 -0.00004 3.14136 -3.14150 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000047 0.008657 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.969715e-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 3 10 28 3 5 6 7 11 8 9 8 17 9 18 19 20 12 13 21 22 23 14 24 15 25 16 26 16 27 29 1.3663 1.4099 1.032 1.3137 1.4284 1.4243 1.4175 1.5179 1.4258 1.4183 1.4048 1.0975 1.4107 1.0964 1.0943 1.0951 1.421 1.421 1.1032 1.1062 1.1073 1.4099 1.0973 1.4091 1.0927 1.4145 1.0956 1.4159 1.0959 1.0949 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 10 3 1 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 12 4 4 4 21 21 22 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 28 28 5 2 7 11 11 8 9 9 8 17 17 9 18 18 6 19 19 7 20 20 12 13 13 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 29 29 122.0045 117.1736 120.8218 114.5556 110.9795 117.966 120.6076 121.4252 125.5374 115.39 119.0725 121.6094 119.0024 119.3882 121.0762 119.4381 119.4857 119.8414 119.2535 120.9049 120.4343 118.2987 121.2669 118.3169 121.7094 119.9737 111.5091 111.4341 111.2391 107.9143 107.6499 106.8771 119.8857 119.9836 120.1308 119.3636 119.3503 121.2862 120.5016 119.3676 120.1309 121.0314 119.1531 119.8155 119.2441 120.3498 120.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 28 3 3 28 28 5 3 3 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 17 17 4 4 18 18 1 1 13 13 1 1 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 10 10 10 10 3 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 2 12 13 12 13 1 8 9 8 17 8 17 9 18 9 18 21 22 23 21 22 23 6 19 6 19 7 20 7 20 5 19 5 19 5 20 5 20 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 29 15 29 14 29 14 179.7766 -0.0973 179.8163 -0.2154 -0.3144 179.6539 179.9162 -0.6522 179.4916 0.1551 -179.7769 -179.444 0.6241 -0.1325 179.824 179.4631 -0.5804 -176.4288 -55.7718 63.385 3.9862 124.6432 -116.2 -179.9045 -0.0366 -0.0533 179.8147 179.9411 0.0279 0.075 -179.8382 -0.0635 -179.9293 179.8682 0.0024 0.0196 179.9302 -179.9369 -0.0263 179.9652 -0.0189 -0.0037 -179.9878 -179.9644 0.0167 0.0034 179.9845 0.0016 -179.9955 179.9857 -0.0113 -0.001 179.9947 -179.9818 0.014 0.0008 -179.9891 179.9978 0.0079 -0.001 179.9888 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.207755 0.000000 1.357766 1.265362 0.000000 6.311705 4.235039 5.014966 0.000000 3.544050 1.443248 2.318038 2.797214 0.000000 5.738057 3.730623 4.487243 1.404679 2.416098 0.000000 5.738361 3.730575 4.487623 1.404660 2.416098 2.426566 0.000000 4.399715 2.460084 3.210344 2.431635 1.405046 1.394825 2.805874 0.000000 4.400096 2.459989 3.210863 2.431632 1.405028 2.805873 1.394842 2.442697 0.000000 1.430690 3.522912 2.402082 7.381438 4.720076 6.805900 6.806732 5.503385 5.504406 0.000000 7.800171 5.727913 6.492777 1.494149 4.291296 2.514052 2.514151 3.798432 3.798509 8.840984 0.000000 2.420518 4.627782 3.661904 8.676846 5.944743 8.072101 8.073420 6.728110 6.729689 1.410422 10.153333 0.000000 2.487790 4.105963 2.843151 7.385622 4.997027 6.859076 6.859670 5.684751 5.685463 1.407210 8.767379 2.448404 0.000000 3.702633 5.893735 4.818785 9.793349 7.135765 9.192380 9.193887 7.879531 7.881288 2.418599 11.244691 1.395568 2.806429 0.000000 3.745404 5.497384 4.236476 8.683107 6.376393 8.159955 8.160867 7.019554 7.020613 2.415515 10.025422 2.804937 1.394938 2.419995 0.000000 4.223741 6.262165 5.055486 9.803506 7.326532 9.238299 9.239628 8.012566 8.014099 2.794209 11.194695 2.427676 2.428702 1.398347 1.399261 0.000000 6.513861 4.605543 5.309382 2.164489 3.402601 1.088862 3.414524 2.150800 3.894735 7.535198 2.722979 8.781297 7.549955 9.870584 8.805603 9.888586 0.000000 6.514307 4.605449 5.309925 2.164491 3.402584 3.414539 1.088861 3.894735 2.150794 7.536503 2.723182 8.783422 7.550885 9.873048 8.807076 9.890764 4.316144 0.000000 4.275128 2.684606 3.269906 3.420208 2.167712 2.161465 3.894573 1.088714 3.427943 5.314056 4.674112 6.457696 5.548274 7.585013 6.835858 7.755516 2.483110 4.983433 0.000000 4.275841 2.684466 3.270825 3.420201 2.167702 3.894572 2.161475 3.427949 1.088715 5.315947 4.674217 6.460625 5.549585 7.588263 6.837804 7.758340 4.983433 2.483087 4.325348 0.000000 8.242002 6.244854 6.920720 2.164671 4.820479 3.393611 2.688608 4.562485 4.062007 9.213151 1.098123 10.547766 9.048302 11.589540 10.259627 11.467204 3.717991 2.489307 5.510184 4.766439 0.000000 8.241142 6.244797 6.919572 2.164547 4.820271 2.689740 3.392436 4.062652 4.561534 9.211347 1.098136 10.545960 9.045764 11.587149 10.256542 11.464237 2.491643 3.716259 4.767530 5.508878 1.764212 0.000000 8.327418 6.167823 7.077774 2.145376 4.784118 3.035793 3.038584 4.287034 4.289033 9.468899 1.100419 10.726711 9.526511 11.886821 10.828402 11.940017 3.145499 3.150331 5.118883 5.121837 1.769214 1.769247 0.000000 2.639838 4.724558 3.993571 8.923909 6.133543 8.305672 8.307122 6.933125 6.934857 2.179808 10.416690 1.086760 3.437366 2.154013 3.891667 3.409519 9.018477 9.020821 6.640587 6.643805 10.862780 10.861464 10.892361 0.000000 2.741514 3.763334 2.539987 6.536691 4.374764 6.061880 6.061932 5.000007 5.000064 2.173752 7.864933 3.437269 1.090169 3.896597 2.162095 3.417340 6.748786 6.748842 4.963940 4.964062 8.108472 8.105864 8.681559 4.341776 0.000000 4.571164 6.778899 5.776305 10.782118 8.079152 10.164878 10.166616 8.827568 8.829568 3.407157 12.246636 2.152134 3.896557 1.090132 3.408059 2.159424 10.835550 10.838416 8.496880 8.500577 12.608185 12.605838 12.853647 2.472846 4.986725 0.000000 4.633758 6.158807 4.897974 8.930807 6.857400 8.453057 8.453795 7.425317 7.426158 3.404010 10.190122 3.895306 2.151675 3.407764 1.090376 2.159852 9.056716 9.057914 7.278899 7.280437 10.356844 10.353311 11.065496 4.982025 2.482916 4.307945 0.000000 1.028878 2.448048 2.095173 6.683042 3.889506 6.097673 6.097854 4.742814 4.743030 2.127919 8.175613 2.589676 3.400045 3.980730 4.542620 4.779874 6.864512 6.864769 4.579613 4.580023 8.672269 8.672119 8.584255 2.362937 3.760800 4.667089 5.506135 0.000000 5.310872 7.339031 6.121623 10.794063 8.373123 10.234270 10.235718 9.033792 9.035434 3.881441 12.160372 3.411227 3.411688 2.159572 2.160067 1.087233 10.860346 10.862741 8.762265 8.765282 12.403095 12.399807 12.936548 4.304152 4.312448 2.487370 2.486982 5.847923 0.000000 1.9683896 0.1749433 0.1705899 -9.91050 -9.90873 -9.90675 -9.90555 -9.90331 -9.90117 -9.89938 -9.89935 -9.89707 -9.89705 -9.88437 -1.00403 -0.86405 -0.78911 -0.77529 -0.71712 -0.68715 -0.67948 -0.67745 -0.63855 -0.59817 -0.56539 -0.55087 -0.54176 -0.52612 -0.49893 -0.48119 -0.43930 -0.42716 -0.41725 -0.40416 -0.39694 -0.39533 -0.38882 -0.38165 -0.37536 -0.37255 -0.35460 -0.34222 -0.33034 -0.32187 -0.31150 -0.30965 -0.30550 -0.29892 -0.26715 -0.23323 -0.22556 -0.22367 -0.19308 -0.17926 -0.07506 -0.03926 -0.03148 -0.02516 -0.01626 0.06010 0.09354 0.09641 0.10138 0.10654 0.10749 0.13061 0.13390 0.14419 0.15140 0.15463 0.15576 0.16299 0.16524 0.16971 0.17919 0.18034 0.18674 0.20444 0.21279 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AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.208595 0.000000 1.366297 1.313712 0.000000 6.336842 4.285310 5.038081 0.000000 3.517614 1.428415 2.307788 2.860849 0.000000 5.565267 3.794836 4.204540 1.424298 2.449398 0.000000 5.912903 3.717646 4.760583 1.417513 2.455331 2.435475 0.000000 4.167041 2.537871 2.803331 2.469679 1.425798 1.404761 2.825856 0.000000 4.613952 2.406077 3.577798 2.462493 1.418282 2.814054 1.410715 2.451458 0.000000 1.409891 3.541685 2.428254 7.445540 4.731051 6.503370 7.176186 5.106142 5.935799 0.000000 7.843432 5.802976 6.530036 1.517949 4.378726 2.556246 2.560714 3.856033 3.859321 8.920008 0.000000 2.430580 4.631224 3.700178 8.735330 5.942600 7.865690 8.342698 6.461991 7.029907 1.421004 10.230197 0.000000 2.472457 4.181234 2.881336 7.507642 5.074923 6.367685 7.506294 5.049194 6.426281 1.420984 8.897220 2.460908 0.000000 3.723748 5.928969 4.876522 9.893404 7.172962 8.916477 9.608559 7.529813 8.334962 2.450240 11.361577 1.409913 2.833464 0.000000 3.745968 5.583594 4.288821 8.834395 6.474795 7.635674 8.895167 6.365467 7.833688 2.443033 10.185219 2.821874 1.409098 2.441797 0.000000 4.245319 6.337059 5.123193 9.948124 7.410841 8.826525 9.864298 7.499387 8.697042 2.835912 11.352021 2.452131 2.459166 1.414452 1.415934 0.000000 6.248028 4.695774 4.885729 2.179224 3.441930 1.097528 3.429712 2.165890 3.911579 7.023898 2.751243 8.426821 6.674028 9.364924 7.835516 9.114711 0.000000 6.785277 4.577209 5.716085 2.176918 3.444221 3.432668 1.096358 3.922200 2.171327 8.099895 2.768829 9.199545 8.519023 10.505763 9.917545 10.838552 4.339939 0.000000 3.844185 2.798530 2.524815 3.463117 2.180704 2.179473 3.920179 1.094347 3.440403 4.522289 4.734890 5.931042 4.217695 6.862886 5.459453 6.674823 2.505477 5.016508 0.000000 4.646447 2.570678 3.875627 3.459941 2.164086 3.908948 2.189271 3.435665 1.095069 6.041043 4.748104 6.966706 6.751454 8.334618 8.154132 8.867852 5.006454 2.518786 4.332828 0.000000 8.414876 6.277261 7.158207 2.179260 4.897877 3.475273 2.668928 4.647599 4.076837 9.581260 1.103192 10.835721 9.685514 12.031472 11.012982 12.122513 3.821199 2.416240 5.615612 4.777590 0.000000 8.254755 6.304759 6.923115 2.180630 4.893330 2.855108 3.319917 4.196791 4.528642 9.257995 1.106219 10.595762 9.133021 11.673683 10.372696 11.583525 2.761026 3.578288 4.950073 5.450938 1.786481 0.000000 8.252764 6.291175 6.926566 2.179019 4.883293 2.902849 3.270554 4.224187 4.487379 9.265927 1.107315 10.598609 9.155247 11.683619 10.400398 11.604682 2.856556 3.502582 4.995675 5.394366 1.784362 1.777952 0.000000 2.654114 4.685846 4.019477 8.939424 6.085562 8.218371 8.377485 6.821100 7.004378 2.186701 10.454444 1.097258 3.454974 2.178297 3.919131 3.445873 8.890225 9.142078 6.446404 6.770607 10.962985 10.879812 10.873340 0.000000 2.708892 3.852673 2.558441 6.671289 4.473771 5.451274 6.825603 4.202651 5.878814 2.176046 8.003085 3.446335 1.092665 3.926053 2.186005 3.454679 5.667056 7.879440 3.273927 6.362072 8.847084 8.196512 8.225135 4.351284 0.000000 4.597405 6.799932 5.834046 10.870830 8.101784 9.941209 10.510292 8.545690 9.197792 3.439873 12.354294 2.168710 3.929059 1.095610 3.438139 2.181020 10.424093 11.366693 7.919066 9.106268 12.987700 12.687013 12.693448 2.498014 5.021620 0.000000 4.633206 6.262661 4.948972 9.108537 6.981988 7.821001 9.330982 6.655473 8.382061 3.433395 10.373847 3.917736 2.165862 3.436021 1.095865 2.179174 7.868216 10.388857 5.655201 8.815709 11.270329 10.488559 10.525447 5.014992 2.510486 4.346344 0.000000 1.032003 2.328484 2.054185 6.613720 3.754698 6.038750 5.974293 4.686933 4.592588 2.131627 8.131446 2.638047 3.406114 4.042267 4.572475 4.838911 6.837534 6.727318 4.568182 4.380420 8.583742 8.609999 8.596065 2.414838 3.736625 4.736274 5.532046 0.000000 5.340162 7.424273 6.197001 10.957018 8.472166 9.794970 10.921579 8.495698 9.774160 3.930786 12.336252 3.444422 3.449769 2.182755 2.184694 1.094876 10.019224 11.907608 7.625379 9.960464 13.135124 12.536665 12.561484 4.350372 4.359859 2.517640 2.514961 5.916817 0.000000 2.0621209 0.1760572 0.1623764 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6371 LenP2D= 20969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.203474493271 -666.226838265981 -0.023363772710 -666.426818451667 -0.199980185687 -666.455612457608 -0.028794005941 -666.476446241429 -0.020833783821 -666.481516356190 -0.005070114761 -666.483054043535 -0.001537687345 -666.483118517507 -0.000064473972 -666.483125555826 -0.000007038319 -666.483203059570 -0.000077503744 -666.483203299332 -0.000000239761 -666.483203333795 -0.000000034463 -666.483203418228 -0.000000084433 -666.483203448583 -0.000000030355 -666.483203451258 -0.000000002675 -666.483203451307 -0.000000000049 -666.483203451352 -0.000000000044 -666.483203451 17 6.637100643680e+02 -3.412221417175e+03 1.150752262176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38500179e-01 -7.59455030e-02 -5.26023277e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016025955 0.010306571 -0.000042918 -0.028529367 -0.029024142 0.000065055 0.020461419 0.027473456 -0.000060517 -0.005588195 0.004329103 0.000005959 0.016190168 -0.004384713 0.000021200 -0.001739321 0.001513396 -0.002946555 -0.001745092 0.001523609 0.002943984 0.004958153 -0.002844368 -0.003873542 0.004955040 -0.002843443 0.003885979 -0.013877475 -0.015728807 0.000052088 -0.011377710 0.003555281 -0.000010411 -0.002242303 0.000096580 0.000007723 -0.010979136 0.004028852 0.000001603 0.009668068 -0.006360650 -0.000001476 0.000851784 0.008724099 -0.000013958 0.010076176 0.005737301 -0.000014748 -0.002878332 0.001735998 -0.003975626 -0.002883932 0.001748643 0.003962304 0.002978256 -0.001684930 -0.002938875 0.002974731 -0.001676575 0.002944968 -0.000397060 0.001471703 0.004154297 -0.000400836 0.001484245 -0.004152112 -0.004561376 -0.002789107 -0.000018541 -0.001507701 -0.006739639 0.000007594 -0.002440041 -0.001279176 0.000004646 0.003245293 -0.002067443 -0.000001724 -0.000192682 0.003544352 -0.000002722 -0.005915060 -0.002237193 0.000002919 0.004870575 0.002386996 -0.000006594 0.029024142 0.007604783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.492713645181 -666.500086850655 -0.007373205473 -666.500077083360 0.000009767294 -666.500095982857 -0.000018899497 -666.500098478721 -0.000002495864 -666.500097681448 0.000000797273 -666.500098843502 -0.000001162054 -666.500098831521 0.000000011981 -666.500098863525 -0.000000032004 -666.500098873489 -0.000000009964 -666.500098873607 -0.000000000118 -666.500098873669 -0.000000000062 -666.500098873687 -0.000000000018 -666.500098874 13 6.631314671068e+02 -3.399642706128e+03 1.144824085161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.075194 -14.064804 -14.025601 -9.959475 -9.933752 -9.916408 -9.913894 -9.912559 -9.910835 -9.906889 -9.905513 -9.904062 -9.903357 -9.903060 -9.903022 -9.893022 -0.987974 -0.858467 -0.783640 -0.768215 -0.715647 -0.682753 -0.676529 -0.674224 -0.636844 -0.596578 -0.566075 -0.552940 -0.537180 -0.521470 -0.497194 -0.474652 -0.440896 -0.424451 -0.409164 -0.401774 -0.400626 -0.394302 -0.382675 -0.379360 -0.372977 -0.371693 -0.346909 -0.342696 -0.331093 -0.323357 -0.314199 -0.310269 -0.306300 -0.295904 -0.273381 -0.231388 -0.225821 -0.223356 -0.199299 -0.178748 -0.092832 -0.041960 -0.036381 -0.022717 -0.003770 0.062528 0.090201 0.098636 0.100703 0.101213 0.105308 0.119242 0.129687 0.135014 0.144086 0.151404 0.153657 0.156398 0.163514 0.165809 0.180749 0.183191 0.186535 0.198437 0.213474 0.220091 0.223888 0.227562 0.248378 0.259608 0.266219 0.272787 0.279664 0.286016 0.292542 0.313798 0.326785 0.327318 0.329406 0.329964 0.337937 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1.545254 1.567724 1.686726 1.599629 1.663342 1.606992 1.685150 1.663153 1.497302 1.468387 1.588202 1.573631 1.274955 1.381344 1.351025 1.311918 1.371046 1.374135 1.442757 1.284791 1.382972 1.213317 0.925629 1.195911 1.399761 1.083064 1.581967 1.405662 1.070363 1.511333 1.458726 1.380999 1.296225 1.134309 1.139842 1.275302 1.963089 1.575173 1.849090 1.376938 1.360896 1.599328 1.758026 1.430997 1.326561 1.140951 1.735055 1.156140 1.715160 1.747170 1.177921 1.163536 1.200237 1.261645 1.422051 1.649887 1.497350 1.527044 0.923823 1.703915 1.167046 1.081597 1.237175 1.289044 1.417277 1.445025 1.441359 1.599445 1.147964 1.289767 1.427333 1.650021 1.343401 1.727461 1.342031 1.354041 1.402195 1.593657 1.340434 1.685344 2.155423 1.555600 1.870331 1.510150 1.929994 1.998002 1.558204 1.963252 1.931272 1.512725 1.626745 1.940842 1.551626 1.954647 1.474310 2.326427 2.473991 2.514125 2.159732 2.092461 1.553744 2.184890 1.728398 2.210035 1.651138 2.222592 2.344072 2.297051 1.910441 2.113751 2.638063 2.731257 3.236080 2.358704 2.061655 2.433907 2.094863 2.353927 2.337022 2.390026 2.218078 2.464933 2.706363 3.110940 2.901412 2.916497 2.867227 2.627885 2.898104 2.991638 2.917276 2.982168 2.891267 2.866124 3.017955 2.544377 2.753461 2.729866 2.632493 2.614228 2.603810 2.539668 2.672738 2.648708 2.601204 2.681876 3.312562 3.082742 3.111351 2.904368 3.679425 4.195422 57.411192 57.411904 57.408789 57.413262 57.405855 57.407488 57.400289 57.391837 57.383322 57.395734 57.397131 57.380924 57.381884 80.105783 80.055555 80.049014 6.631314671068D+02 PT4943.600S 2018-02-22T22:35:37.000+01:00 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 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.419124 -0.207806 0.037103 0.470990 0.313706 -0.380876 -0.381561 -0.386833 -0.386772 0.461481 -0.818792 -0.421215 -0.366072 -0.192345 -0.195392 -0.262817 0.236115 0.236130 0.242212 0.242220 0.225210 0.225233 0.235495 0.228678 0.277527 0.228793 0.231372 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07519 -14.06480 -14.02560 -9.95947 -9.93375 -9.91641 -9.91389 -9.91256 -9.91084 -9.90689 -9.90551 -9.90406 -9.90336 -9.90306 -9.90302 -9.89302 -0.98797 -0.85847 -0.78364 -0.76821 -0.71565 -0.68275 -0.67653 -0.67422 -0.63684 -0.59658 -0.56607 -0.55294 -0.53718 -0.52147 -0.49719 -0.47465 -0.44090 -0.42445 -0.40916 -0.40177 -0.40063 -0.39430 -0.38267 -0.37936 -0.37298 -0.37169 -0.34691 -0.34270 -0.33109 -0.32336 -0.31420 -0.31027 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15919 0.83098 0.83349 0.74791 0.93364 1.05193 1.10334 0.09341 0.29479 0.35571 1.15988 0.83010 0.89487 0.83310 0.88725 1.02278 0.95771 0.02698 0.27910 0.27774 1.16004 0.82996 0.91024 0.87514 0.84015 1.01678 0.95004 -0.02394 0.22284 0.23662 1.17444 0.81406 0.75993 0.38836 0.90131 0.85398 0.80991 -0.14566 -0.05466 0.05526 1.17440 0.81407 0.76886 0.36125 0.85261 0.87774 0.84909 -0.02141 0.04589 0.11626 1.17439 0.81405 0.75077 0.55697 0.91436 0.87255 0.82436 0.00590 0.20192 0.21911 1.17440 0.81408 0.75249 0.54326 0.92755 0.86151 0.82229 0.16363 0.14494 0.19628 1.17436 0.81409 0.75229 0.53578 0.94243 0.85845 0.81637 0.08737 0.13311 0.18269 1.17440 0.81406 0.75547 0.54339 0.91598 0.87232 0.81960 0.04961 0.18968 0.20983 1.17439 0.81415 0.76993 0.28035 0.84428 0.88325 0.84952 -0.08748 -0.04745 0.04925 1.17420 0.81433 0.72333 0.73151 0.87765 0.92679 0.92662 0.15868 0.23692 0.23672 1.17434 0.81418 0.74770 0.53964 0.90549 0.87639 0.84635 0.07363 0.20235 0.22931 1.17434 0.81416 0.75057 0.53530 0.94887 0.85441 0.82560 0.11869 0.15725 0.18624 1.17443 0.81418 0.75761 0.51312 0.92801 0.85769 0.81574 0.08087 0.09925 0.14842 1.17443 0.81414 0.75653 0.52442 0.91158 0.86739 0.82095 -0.06166 0.17838 0.20580 1.17440 0.81421 0.75350 0.52802 0.92942 0.85579 0.82356 0.11808 0.10082 0.16422 0.51578 0.25666 0.51647 0.25261 0.51252 0.23145 0.51270 0.24223 0.51125 0.26416 0.50784 0.26177 0.50710 0.26052 0.51433 0.26284 0.51212 0.22390 0.51585 0.25809 0.51578 0.25800 0.48549 0.21181 0.51553 0.25460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.404381 -0.169513 -0.017868 0.443064 0.161233 -0.334387 -0.400419 -0.296941 -0.344337 0.469810 -0.806758 -0.409354 -0.365435 -0.189326 -0.191965 -0.262020 0.227564 0.230916 0.256025 0.245073 0.224583 0.230394 0.232380 0.222833 0.263975 0.226064 0.226219 0.302699 0.229872 0.00000 4.40512371e-02 1.97484933e-02 -2.43862148e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1120 0.0502 -0.0620 0.1375 -72.8353 -89.1621 -94.1992 -4.0170 1.6470 -8.8666 12.5636 -3.7632 -8.8004 -4.0170 1.6470 -8.8666 -5.2690 -18.0637 -16.4846 6.1923 -5.5610 -4.6777 3.1916 -6.5324 -6.5536 -9.1686 -6942.1970 -519.5963 -392.4354 16.9423 138.5382 42.8376 127.7413 199.5792 145.3193 -1349.9782 -1395.7374 -128.6554 -92.8773 54.4310 34.7609 0 -666.5000989 3.979E-9 8.369E-5 9.3407159,-2.7978563,-6.5428595,-2.9865766,1.2245296,-6.5920729 C01 [X(C13H13N3)] 0.0440512 0.0197485 -0.0243862 @ -0.000003650 0.000009909 0.000007141 0.000037762 -0.000022962 -0.000022932 -0.000008697 -0.000007499 -0.000002512 0.000135836 0.000157267 -0.000387648 0.000025254 0.000128833 -0.000072474 -0.000184257 -0.000003910 0.000051998 0.000109897 -0.000098364 0.000072077 0.000178327 -0.000043373 0.000163471 -0.000199330 0.000089693 0.000097840 -0.000005334 -0.000004426 0.000000990 0.000017503 -0.000012182 -0.000297459 0.000001444 0.000000564 0.000001672 -0.000001275 0.000001051 0.000001540 0.000000782 0.000000063 0.000001503 0.000001570 0.000000135 -0.000000868 -0.000000612 0.000001035 -0.000001898 0.000006452 -0.000071697 -0.000032420 -0.000023143 -0.000063534 -0.000022783 -0.000003271 -0.000014061 -0.000021029 -0.000003730 -0.000013628 -0.000014526 -0.000139125 0.000024299 0.000127773 -0.000012790 -0.000004660 0.000146076 0.000072478 -0.000047634 0.000206286 -0.000000462 0.000002260 0.000002775 -0.000000766 -0.000002472 -0.000003275 -0.000000266 0.000000466 0.000000216 -0.000000198 -0.000001959 -0.000002113 -0.000000039 -0.000003400 0.000001279 -0.000000359 0.000000184 -0.000000700 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257646 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28353.inp" -scrdir="/scratch/" chk=000257646-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 000257646 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 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 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| 0.000407 0.000085 0.108532 0.023168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.986747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.1870480934 186 436 186 56 56 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.208595 0.000000 1.366297 1.313712 0.000000 6.336841 4.285310 5.038081 0.000000 3.517614 1.428414 2.307787 2.860849 0.000000 5.565266 3.794836 4.204539 1.424298 2.449398 0.000000 5.912903 3.717645 4.760583 1.417513 2.455331 2.435475 0.000000 4.167041 2.537870 2.803331 2.469678 1.425798 1.404760 2.825856 0.000000 4.613952 2.406077 3.577798 2.462493 1.418283 2.814054 1.410715 2.451458 0.000000 1.409891 3.541685 2.428254 7.445539 4.731050 6.503370 7.176185 5.106142 5.935799 0.000000 7.843433 5.802976 6.530037 1.517950 4.378727 2.556247 2.560714 3.856034 3.859321 8.920009 0.000000 2.430579 4.631224 3.700177 8.735329 5.942600 7.865689 8.342697 6.461990 7.029906 1.421004 10.230197 0.000000 2.472457 4.181234 2.881336 7.507642 5.074923 6.367685 7.506294 5.049194 6.426281 1.420984 8.897221 2.460908 0.000000 3.723748 5.928970 4.876523 9.893404 7.172962 8.916477 9.608559 7.529813 8.334962 2.450240 11.361577 1.409914 2.833464 0.000000 3.745968 5.583594 4.288821 8.834394 6.474794 7.635674 8.895166 6.365467 7.833688 2.443033 10.185220 2.821874 1.409098 2.441797 0.000000 4.245319 6.337060 5.123193 9.948124 7.410841 8.826525 9.864298 7.499387 8.697043 2.835913 11.352022 2.452131 2.459166 1.414451 1.415934 0.000000 6.248029 4.695773 4.885729 2.179223 3.441930 1.097527 3.429711 2.165890 3.911579 7.023898 2.751243 8.426821 6.674028 9.364924 7.835517 9.114712 0.000000 6.785276 4.577208 5.716085 2.176919 3.444221 3.432668 1.096359 3.922199 2.171327 8.099894 2.768830 9.199544 8.519023 10.505763 9.917544 10.838552 4.339939 0.000000 3.844185 2.798530 2.524814 3.463117 2.180704 2.179473 3.920179 1.094347 3.440403 4.522289 4.734891 5.931042 4.217695 6.862886 5.459453 6.674823 2.505477 5.016508 0.000000 4.646448 2.570678 3.875627 3.459941 2.164087 3.908948 2.189271 3.435665 1.095070 6.041044 4.748104 6.966706 6.751454 8.334619 8.154132 8.867853 5.006454 2.518785 4.332829 0.000000 8.414876 6.277260 7.158206 2.179260 4.897877 3.475273 2.668928 4.647598 4.076837 9.581259 1.103192 10.835721 9.685514 12.031472 11.012981 12.122513 3.821198 2.416240 5.615612 4.777590 0.000000 8.254755 6.304758 6.923115 2.180630 4.893330 2.855108 3.319917 4.196791 4.528642 9.257995 1.106219 10.595762 9.133021 11.673683 10.372696 11.583526 2.761026 3.578288 4.950074 5.450938 1.786480 0.000000 8.252765 6.291174 6.926565 2.179019 4.883293 2.902850 3.270554 4.224187 4.487379 9.265927 1.107315 10.598609 9.155247 11.683619 10.400398 11.604683 2.856556 3.502583 4.995675 5.394366 1.784362 1.777952 0.000000 2.654114 4.685846 4.019477 8.939424 6.085562 8.218371 8.377484 6.821100 7.004378 2.186701 10.454444 1.097258 3.454974 2.178298 3.919132 3.445873 8.890225 9.142077 6.446404 6.770607 10.962985 10.879813 10.873340 0.000000 2.708892 3.852673 2.558441 6.671289 4.473770 5.451273 6.825602 4.202651 5.878814 2.176046 8.003085 3.446335 1.092665 3.926053 2.186005 3.454679 5.667057 7.879440 3.273926 6.362073 8.847084 8.196512 8.225135 4.351284 0.000000 4.597406 6.799933 5.834046 10.870830 8.101784 9.941209 10.510292 8.545690 9.197793 3.439874 12.354295 2.168711 3.929059 1.095610 3.438139 2.181020 10.424094 11.366693 7.919067 9.106269 12.987700 12.687013 12.693449 2.498015 5.021621 0.000000 4.633206 6.262661 4.948972 9.108537 6.981988 7.821001 9.330982 6.655474 8.382061 3.433396 10.373848 3.917736 2.165862 3.436021 1.095865 2.179174 7.868217 10.388857 5.655201 8.815710 11.270329 10.488560 10.525448 5.014993 2.510487 4.346344 0.000000 1.032003 2.328485 2.054185 6.613720 3.754698 6.038750 5.974293 4.686933 4.592589 2.131626 8.131446 2.638046 3.406113 4.042266 4.572474 4.838910 6.837534 6.727318 4.568182 4.380421 8.583742 8.610000 8.596065 2.414837 3.736625 4.736274 5.532045 0.000000 5.340162 7.424273 6.197001 10.957018 8.472166 9.794970 10.921578 8.495698 9.774159 3.930786 12.336252 3.444422 3.449769 2.182755 2.184694 1.094875 10.019224 11.907607 7.625379 9.960464 13.135123 12.536665 12.561484 4.350372 4.359859 2.517639 2.514961 5.916817 0.000000 C13H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,6,7,8,9,4,10,5,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s4;s4;s5s6;s5s7;s1;s4;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s11;s11;s12;s13;s14;s15;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0621209 0.1760572 0.1623764 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= 7503 NPrTT= 38601 LenC2= 6371 LenP2D= 20969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.221542835820 -666.296515303098 -0.074972467278 -666.339320181511 -0.042804878413 -665.976356745781 0.362963435730 -666.478667015478 -0.502310269697 -666.491233317174 -0.012566301696 -666.499335881268 -0.008102564095 -666.499938098313 -0.000602217044 -666.500022837345 -0.000084739032 -666.500040252532 -0.000017415187 -666.500101194442 -0.000060941910 -666.500100339532 0.000000854910 -666.500101364636 -0.000001025104 -666.500101466521 -0.000000101885 -666.500101484818 -0.000000018298 -666.500101491970 -0.000000007152 -666.500101492097 -0.000000000126 -666.500101492109 -0.000000000013 -666.500101492112 -0.000000000003 -666.500101492 19 6.631313993207e+02 -3.399642431013e+03 1.144823882107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510359. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 1.57D+03 3.54D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 4.20D+02 4.45D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 1.78D+00 1.93D-01. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 7.28D-04 2.43D-03. 64 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 1.08D-07 3.99D-05. 12 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 2.35D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.88D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.333 -2.429 161.931 0.318 -0.057 67.259 753.074 -18.824 346.498 0.835 -0.236 99.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.900S 2018-02-22T22:40:52.000+01:00 -14.07520 -14.06481 -14.02561 -9.95949 -9.93375 -9.91641 -9.91390 -9.91256 -9.91084 -9.90689 -9.90552 -9.90406 -9.90336 -9.90306 -9.90302 -9.89302 -0.98798 -0.85847 -0.78364 -0.76822 -0.71565 -0.68275 -0.67653 -0.67422 -0.63684 -0.59658 -0.56608 -0.55294 -0.53718 -0.52147 -0.49720 -0.47465 -0.44090 -0.42445 -0.40916 -0.40178 -0.40063 -0.39430 -0.38268 -0.37936 -0.37298 -0.37169 -0.34691 -0.34270 -0.33109 -0.32336 -0.31420 -0.31027 -0.30630 -0.29590 -0.27338 -0.23139 -0.22582 -0.22336 -0.19930 -0.17875 -0.09283 -0.04197 -0.03638 -0.02272 -0.00377 0.06252 0.09020 0.09863 0.10070 0.10121 0.10531 0.11923 0.12968 0.13501 0.14408 0.15140 0.15365 0.15640 0.16351 0.16581 0.18075 0.18318 0.18653 0.19842 0.21347 0.22007 0.22387 0.22755 0.24837 0.25960 0.26621 0.27276 0.27965 0.28600 0.29252 0.31378 0.32678 0.32730 0.32935 0.32994 0.33793 0.34319 0.35007 0.35870 0.36415 0.36874 0.36955 0.37942 0.38785 0.38849 0.39412 0.39750 0.40077 0.40446 0.41046 0.41857 0.42966 0.43436 0.43775 0.44207 0.45371 0.46376 0.46673 0.48083 0.48933 0.49950 0.50291 0.54208 0.58196 0.58628 0.59687 0.60860 0.61293 0.62574 0.62909 0.64009 0.64323 0.65506 0.66537 0.69675 0.72068 0.74116 0.77588 0.79377 0.81967 0.89094 0.89985 0.91600 0.92426 0.93683 0.94968 0.97245 0.97523 0.99035 1.00788 1.02555 1.04644 1.06400 1.06970 1.09542 1.10746 1.13796 1.16901 1.18006 1.20242 1.26004 1.26743 1.28031 1.31743 1.33908 1.44852 1.47576 1.50245 1.52914 22.26714 22.29080 22.53322 22.54294 22.55238 22.57595 22.61424 22.62688 22.65673 22.66513 22.70286 22.76238 22.78171 31.38394 31.52065 31.57639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.404323 -0.169472 -0.017873 0.443176 0.161248 -0.334388 -0.400507 -0.296947 -0.344322 0.469672 -0.806798 -0.409263 -0.365515 -0.189337 -0.191952 -0.261995 0.227553 0.230939 0.256006 0.245067 0.224583 0.230399 0.232376 0.222808 0.264016 0.226070 0.226220 0.302695 0.229867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.101628 -0.169472 -0.017873 0.443176 0.161248 -0.106835 -0.169568 -0.040940 -0.099255 0.469672 -0.119441 -0.186456 -0.101499 0.036733 0.034268 -0.032129 0.00000 -4.49027865e-02 2.98421470e-02 5.21390384e-03 3.95333265e+02 -2.42946651e+00 1.61931225e+02 3.18136278e-01 -5.67774996e-02 6.72590499e+01 -7.8176 -6.1046 -0.0008 -0.0007 -0.0006 3.7503 25.6792 38.7247 42.1010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5660 38.6854 42.0667 50.5935 96.3906 169.3983 188.6707 210.1611 239.3285 259.6860 319.6157 366.3065 405.8553 410.1152 412.6704 458.8353 507.1197 527.3859 597.7613 616.5933 620.1474 642.6040 688.9032 706.8447 723.2987 755.9868 761.4259 815.4248 834.6522 839.8710 845.9141 902.6923 914.4936 963.7943 968.3570 980.5832 982.8445 984.2067 988.9164 1004.0878 1021.6386 1045.5666 1079.1706 1116.2450 1157.2247 1166.2528 1171.2572 1181.0498 1214.6092 1222.2730 1262.4515 1301.4917 1322.2714 1355.5481 1370.8760 1389.7324 1396.9177 1417.7076 1438.1988 1469.0725 1474.0020 1477.5954 1490.3790 1507.9243 1576.6602 1596.4249 1614.3083 1616.6486 2973.4336 3049.2642 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