Gaussian 09 GINC-KIMIK2020 CBGUSER 000273426 EM64L-G09RevD.01 13-Mar-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 248.14679999999987 0 1 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7937.inp" -scrdir="/scratch/" chk=000273426.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 000273426 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 15 16 17 17 17 18 19 19 19 7 14 15 18 11 14 18 7 9 10 12 9 11 14 20 16 21 13 15 22 17 23 24 16 25 26 27 28 19 29 30 31 1.3568 1.4543 1.3823 1.4107 1.2136 1.1998 1.1974 1.4192 1.431 1.4193 1.405 1.3677 1.5007 1.4467 1.1015 1.3806 1.0934 1.5057 1.3936 1.0897 1.5219 1.1139 1.1139 1.4156 1.0946 1.0984 1.0955 1.0984 1.4834 1.1037 1.1036 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 7 15 7 7 9 1 1 6 9 9 11 6 6 8 6 6 16 3 3 8 7 7 15 11 11 11 17 17 23 1 1 4 2 2 12 10 10 15 13 13 13 26 26 27 2 2 5 18 18 18 29 29 30 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 18 9 10 10 6 12 12 11 14 14 8 20 20 16 21 21 8 13 13 15 22 22 17 23 24 23 24 24 4 8 8 12 16 16 15 25 25 26 27 28 27 28 28 5 19 19 29 30 31 30 31 31 121.5275 125.4938 118.2333 118.0622 123.7046 121.4533 116.3559 122.1908 118.3016 121.2426 120.4558 121.1363 119.1156 119.748 121.009 118.8832 120.1078 118.828 123.775 117.397 117.1356 120.88 121.9845 112.1234 109.7928 109.7882 110.4845 110.484 103.8531 110.6072 116.407 132.9858 112.5793 124.7568 122.6638 118.9387 120.8282 120.2331 111.4257 111.2894 111.4258 108.0034 106.4802 108.002 122.6903 106.0582 131.2515 110.8396 110.8405 112.8701 107.1584 107.4347 107.4432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 14 14 7 7 18 18 15 15 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 11 11 14 14 9 9 14 14 9 9 11 11 6 6 21 21 3 3 3 8 8 8 7 7 22 22 11 11 11 23 23 23 24 24 24 2 2 12 12 2 2 2 5 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 7 7 14 14 15 15 18 18 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 6 12 4 8 12 16 5 19 1 12 1 12 8 20 8 20 16 21 16 21 15 22 15 22 6 20 6 20 3 13 3 13 1 4 1 4 15 25 15 25 17 23 24 17 23 24 2 16 2 16 26 27 28 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 31 -0.0011 179.9985 -179.9911 0.0084 179.9834 -0.0198 0.0346 -179.9734 -0.0091 179.9913 179.9898 -0.0098 0.0119 -179.9895 -179.9869 0.0116 0.0058 -179.9922 -179.9953 0.0066 -179.9976 -0.0002 0.002 179.9994 179.9919 -0.0066 -0.0045 179.9969 0.002 -179.9977 179.9985 -0.0012 -0.0055 179.9938 179.9981 -0.0026 0.0056 -179.9891 -179.9964 0.0089 0.013 123.2285 -123.1985 -179.9874 -56.7718 56.8011 -179.9929 0.0101 0.0097 -179.9872 59.4143 -179.9719 -59.3599 -63.4109 57.2029 177.815 -177.7668 -57.1531 63.459 179.9894 -0.0159 -0.014 179.9807 -120.5682 120.572 -0.0039 59.4229 -59.4369 179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7954 LenP2D= 25970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00690 0.00756 0.00985 0.01121 0.01327 0.01482 0.01550 0.01591 0.01811 0.01878 0.01890 0.01919 0.01976 0.02011 0.02037 0.02080 0.02095 0.02111 0.02180 0.02194 0.03199 0.04217 0.05169 0.05610 0.05640 0.07342 0.07501 0.09487 0.13184 0.13671 0.14462 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16022 0.16129 0.16294 0.21807 0.22535 0.23523 0.23863 0.24574 0.24812 0.25000 0.25000 0.25000 0.25001 0.25467 0.26122 0.29059 0.30282 0.31822 0.32180 0.32202 0.32554 0.33152 0.33279 0.33283 0.33524 0.33863 0.33972 0.34119 0.34264 0.34305 0.34439 0.34852 0.36291 0.38897 0.40169 0.40707 0.40977 0.42684 0.43718 0.45006 0.45953 0.47085 0.48537 0.49554 0.52522 0.67709 0.85463 1.03124 1.05656 RFO step: Lambda=-4.87196454D-06. 1 2 3 0.00158456 0.00000234 0.00000000 0.00000268 0.00000247 0.00000247 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 R31 R32 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 A48 A49 A50 A51 A52 A53 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 D64 D65 D66 D67 D68 D69 2.62831 2.77901 2.68544 2.69062 2.39663 2.34978 2.35235 2.70193 2.70879 2.69216 2.65449 2.62862 2.86364 2.77822 2.07401 2.64855 2.07013 2.87497 2.66397 2.06338 2.90358 2.09518 2.09514 2.69636 2.05811 2.08502 2.08659 2.08504 2.85458 2.08618 2.08621 2.07517 2.13838 2.18807 2.05695 2.06031 2.16593 2.10797 2.05338 2.12184 2.05056 2.10120 2.13143 2.14422 2.10373 2.03523 2.12421 2.07398 2.08499 2.06462 2.11794 2.10062 2.06833 2.10893 2.10593 1.97336 1.89327 1.89357 1.94633 1.94596 1.80265 2.00738 2.01765 2.25816 1.96418 2.19129 2.12772 2.06397 2.11720 2.10202 1.93976 1.92382 1.93970 1.89528 1.86825 1.89530 2.16928 1.90717 2.20673 1.90566 1.90554 1.94810 1.86987 1.91649 1.91646 0.00042 -3.14064 -3.14082 -0.00091 3.12940 -0.01321 -0.00022 -3.14148 0.00005 3.14108 -3.14113 -0.00009 0.00004 3.14154 3.14119 -0.00049 0.00056 3.14155 -3.14059 0.00040 3.14036 -0.00060 -0.00069 3.14154 3.14134 -0.00016 -0.00059 3.14110 0.00259 3.14003 -3.13866 -0.00122 0.00098 3.14060 -3.14097 -0.00135 -0.00021 3.14075 -3.14120 -0.00024 -0.00088 2.16744 -2.16893 -3.13819 -0.96987 0.97694 -3.14150 0.00106 -0.00055 -3.14117 1.03966 -3.14129 -1.03908 -1.09936 1.00287 3.10508 -3.10439 -1.00217 1.10004 -3.14111 0.00111 -0.00062 -3.14158 -2.12303 2.12111 -0.00090 1.01891 -1.02014 3.14103 -0.00002 0.00001 -0.00034 0.00038 -0.00040 0.00041 0.00010 0.00021 0.00027 0.00011 0.00004 -0.00011 0.00058 0.00072 -0.00004 0.00014 0.00006 0.00022 0.00009 0.00010 0.00015 -0.00009 -0.00007 0.00033 0.00005 0.00017 0.00013 0.00017 -0.00010 0.00001 0.00001 0.00012 0.00026 0.00000 -0.00005 0.00011 -0.00007 -0.00004 0.00001 0.00004 -0.00038 0.00001 0.00036 0.00006 -0.00016 0.00010 -0.00017 0.00009 0.00008 -0.00012 0.00019 -0.00007 -0.00006 -0.00002 0.00008 -0.00003 -0.00004 0.00000 0.00004 0.00002 0.00000 0.00034 -0.00024 -0.00010 0.00029 -0.00030 0.00001 0.00007 -0.00005 -0.00002 0.00006 -0.00011 0.00006 0.00002 -0.00004 0.00001 0.00010 -0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00008 0.00005 -0.00009 0.00005 -0.00005 0.00005 -0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 0.00006 -0.00007 -0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00199 -0.00073 0.00192 -0.00006 0.00000 -0.00002 0.00037 -0.00017 0.00006 0.00004 0.00008 0.00078 -0.00006 0.00004 -0.00002 0.00003 0.00039 -0.00004 0.00014 0.00010 -0.00011 -0.00011 0.00051 0.00000 0.00009 0.00015 0.00009 -0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00022 -0.00013 0.00019 -0.00006 0.00017 0.00002 -0.00019 -0.00068 0.00017 0.00052 0.00032 0.00007 -0.00039 -0.00020 0.00015 0.00005 -0.00025 0.00048 -0.00028 0.00023 -0.00021 -0.00002 -0.00010 -0.00054 -0.00042 0.00027 0.00031 0.00048 -0.00049 -0.00048 0.00097 0.00037 -0.00013 -0.00024 0.00021 -0.00011 -0.00010 -0.00006 -0.00034 -0.00006 0.00011 0.00028 0.00010 0.00009 -0.00056 0.00047 -0.00043 -0.00043 -0.00027 -0.00004 0.00058 0.00058 -0.00016 -0.00015 -0.00020 0.00027 0.00091 0.00108 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00010 0.00002 0.00010 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00011 0.00004 0.00010 0.00003 -0.00163 0.00133 -0.00162 0.00134 -0.00024 0.00031 -0.00025 0.00031 0.00005 0.00012 0.00004 0.00011 0.00142 0.00130 0.00140 -0.00164 -0.00175 -0.00166 0.00017 0.00000 0.00015 -0.00001 0.00005 -0.00008 -0.00023 0.00062 0.00049 0.00035 -0.00034 -0.00047 -0.00061 -0.00022 -0.00030 -0.00003 -0.00011 -0.00014 0.00039 0.00012 -0.00015 0.00038 0.00012 0.00016 -0.00130 -0.00021 -0.00068 -0.00054 0.00016 -0.00016 0.00003 0.00071 0.00020 0.00015 -0.00023 0.00095 0.00140 -0.00015 0.00019 0.00012 0.00024 0.00019 0.00010 0.00031 -0.00011 -0.00010 0.00025 0.00012 0.00033 0.00016 0.00032 -0.00028 0.00003 0.00004 0.00035 0.00096 0.00022 -0.00009 0.00023 -0.00014 -0.00034 0.00010 0.00024 -0.00050 0.00005 0.00045 -0.00003 -0.00107 0.00110 -0.00045 0.00015 0.00029 0.00009 0.00033 -0.00042 -0.00039 -0.00008 0.00047 -0.00008 0.00036 0.00024 -0.00016 -0.00017 -0.00018 0.00157 -0.00054 -0.00102 0.00069 -0.00084 0.00016 0.00021 -0.00023 0.00001 0.00044 -0.00018 0.00043 -0.00017 -0.00038 -0.00017 0.00020 0.00002 -0.00022 0.00053 0.00052 0.00029 0.00018 -0.00074 -0.00077 -0.00035 -0.00058 -0.00251 0.00146 -0.00180 -0.00206 -0.00002 0.00026 -0.00058 -0.00034 -0.00022 0.00002 0.00031 0.00049 -0.00007 0.00011 -0.00012 -0.00009 0.00027 0.00029 0.00029 0.00016 0.00006 -0.00007 0.00074 0.00057 0.00087 0.00070 -0.00071 -0.00025 -0.00084 -0.00038 -0.00169 0.00296 -0.00156 0.00310 0.00013 -0.00013 0.00010 -0.00016 0.00024 0.00025 0.00033 -0.00023 -0.00023 -0.00015 -0.00030 -0.00005 -0.00017 0.00008 0.00011 0.00006 0.00002 -0.00018 -0.00023 -0.00028 0.00025 0.00020 0.00015 0.00023 0.00049 -0.00005 0.00021 -0.00005 -0.00086 -0.00044 0.00023 -0.00058 -0.00015 -0.00033 0.00069 -0.00094 0.00124 -0.00060 0.00016 -0.00018 0.00040 0.00054 0.00026 0.00019 -0.00016 0.00173 0.00134 -0.00011 0.00017 0.00014 0.00063 0.00014 0.00023 0.00041 -0.00022 -0.00021 0.00076 0.00012 0.00042 0.00031 0.00041 -0.00036 0.00004 0.00004 0.00030 0.00092 0.00044 -0.00023 0.00043 -0.00020 -0.00017 0.00012 0.00004 -0.00118 0.00022 0.00097 0.00029 -0.00100 0.00071 -0.00065 0.00031 0.00034 -0.00014 0.00083 -0.00068 -0.00017 -0.00029 0.00045 -0.00018 -0.00018 -0.00018 0.00012 0.00015 0.00030 0.00108 -0.00103 -0.00005 0.00106 -0.00097 -0.00008 0.00043 -0.00033 -0.00009 0.00038 -0.00053 0.00037 -0.00006 -0.00010 -0.00007 0.00029 -0.00054 0.00025 0.00011 0.00009 0.00002 0.00014 -0.00016 -0.00019 -0.00051 -0.00073 -0.00271 0.00174 -0.00089 -0.00097 -0.00002 0.00025 -0.00058 -0.00035 -0.00021 0.00001 0.00034 0.00060 -0.00005 0.00021 -0.00014 -0.00011 0.00025 0.00028 0.00030 0.00018 0.00008 -0.00003 0.00085 0.00061 0.00097 0.00073 -0.00234 0.00109 -0.00246 0.00097 -0.00193 0.00328 -0.00181 0.00340 0.00018 -0.00001 0.00014 -0.00004 0.00166 0.00156 0.00173 -0.00187 -0.00198 -0.00181 -0.00013 -0.00005 -0.00001 0.00007 0.00016 -0.00002 -0.00021 0.00044 0.00026 0.00007 -0.00009 -0.00027 -0.00046 0.00001 0.00019 -0.00008 0.00010 -0.00019 -0.00048 -0.00031 0.00008 -0.00020 -0.00004 2.62798 2.77970 2.68450 2.69186 2.39603 2.34994 2.35217 2.70233 2.70933 2.69241 2.65468 2.62847 2.86537 2.77956 2.07390 2.64872 2.07028 2.87560 2.66411 2.06361 2.90399 2.09496 2.09493 2.69712 2.05823 2.08544 2.08690 2.08545 2.85422 2.08621 2.08625 2.07547 2.13930 2.18851 2.05673 2.06073 2.16573 2.10780 2.05350 2.12189 2.04938 2.10141 2.13240 2.14451 2.10274 2.03594 2.12356 2.07429 2.08534 2.06448 2.11877 2.09994 2.06816 2.10864 2.10638 1.97319 1.89309 1.89339 1.94645 1.94611 1.80295 2.00845 2.01662 2.25810 1.96524 2.19031 2.12764 2.06439 2.11687 2.10192 1.94014 1.92329 1.94007 1.89522 1.86815 1.89524 2.16957 1.90663 2.20698 1.90576 1.90563 1.94812 1.87001 1.91633 1.91627 -0.00009 -3.14137 3.13965 0.00083 3.12851 -0.01418 -0.00024 -3.14123 -0.00053 3.14073 -3.14134 -0.00008 0.00039 -3.14105 3.14115 -0.00029 0.00041 3.14144 -3.14035 0.00068 3.14066 -0.00041 -0.00061 3.14150 -3.14099 0.00045 0.00038 -3.14136 0.00025 3.14112 -3.14112 -0.00025 -0.00096 -3.13931 3.14041 0.00206 -0.00003 3.14074 -3.14106 -0.00028 0.00079 2.16899 -2.16720 -3.14006 -0.97185 0.97514 3.14156 0.00102 -0.00056 -3.14110 1.03983 -3.14131 -1.03929 -1.09892 1.00313 3.10515 -3.10448 -1.00244 1.09958 -3.14110 0.00131 -0.00070 -3.14148 -2.12322 2.12063 -0.00122 1.01899 -1.02034 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000719 0.000138 0.005218 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.734008e-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 R31 R32 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 15 16 17 17 17 18 19 19 19 7 14 15 18 11 14 18 7 9 10 12 9 11 14 20 16 21 13 15 22 17 23 24 16 25 26 27 28 19 29 30 31 1.3908 1.4706 1.4211 1.4238 1.2682 1.2434 1.2448 1.4298 1.4334 1.4246 1.4047 1.391 1.5154 1.4702 1.0975 1.4016 1.0955 1.5214 1.4097 1.0919 1.5365 1.1087 1.1087 1.4269 1.0891 1.1033 1.1042 1.1034 1.5106 1.104 1.104 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 15 7 7 9 1 1 6 9 9 11 6 6 8 6 6 16 3 3 8 7 7 15 11 11 11 17 17 23 1 1 4 2 2 12 10 10 15 13 13 13 26 26 27 2 2 5 18 18 18 29 29 30 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 18 9 10 10 6 12 12 11 14 14 8 20 20 16 21 21 8 13 13 15 22 22 17 23 24 23 24 24 4 8 8 12 16 16 15 25 25 26 27 28 27 28 28 5 19 19 29 30 31 30 31 31 122.5204 125.3672 117.8547 118.0468 124.0985 120.7776 117.6498 121.5726 117.4885 120.3897 122.1218 122.8548 120.535 116.6102 121.7082 118.8305 119.4614 118.294 121.3489 120.3567 118.5066 120.8326 120.6608 113.0655 108.4767 108.4935 111.5167 111.4954 103.2842 115.0142 115.6029 129.3828 112.5393 125.5514 121.9093 118.2565 121.3067 120.4368 111.1402 110.2267 111.1365 108.5918 107.0429 108.593 124.2906 109.2729 126.4364 109.186 109.1795 111.618 107.1355 109.807 109.8052 -DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 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 D64 D65 D66 D67 D68 14 14 7 7 18 18 15 15 9 9 10 10 7 7 10 10 7 7 9 9 1 1 6 6 11 11 14 14 9 9 14 14 9 9 11 11 6 6 21 21 3 3 3 8 8 8 7 7 22 22 11 11 11 23 23 23 24 24 24 2 2 12 12 2 2 2 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 7 7 14 14 15 15 18 18 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 6 12 4 8 12 16 5 19 1 12 1 12 8 20 8 20 16 21 16 21 15 22 15 22 6 20 6 20 3 13 3 13 1 4 1 4 15 25 15 25 17 23 24 17 23 24 2 16 2 16 26 27 28 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 0.0238 -179.9455 180.0442 -0.052 179.3015 -0.7567 -0.0126 -179.9935 0.0027 179.9708 -179.9735 -0.0054 0.0025 -180.0028 179.9772 -0.0281 0.0319 179.9974 -179.9427 0.0227 179.9293 -0.0342 -0.0397 179.9968 -180.0143 -0.0092 -0.0336 -180.0285 0.1484 179.9105 -179.8319 -0.0698 0.0559 -180.0569 180.0357 -0.0772 -0.012 179.9516 -179.9773 -0.0136 -0.0502 124.1851 -124.2705 -179.8049 -55.5696 55.9748 180.0052 0.0609 -0.0312 -179.9755 59.5684 -179.9829 -59.5351 -62.9886 57.4602 177.9079 -177.8686 -57.4199 63.0279 -179.9723 0.0637 -0.0356 -179.9996 -121.6406 121.5305 -0.0517 58.379 -58.4499 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 0 0 248.14679999999987 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.655282 0.000000 4.806738 8.336058 0.000000 2.186959 6.834605 4.255612 0.000000 6.464982 2.291011 9.216073 8.632211 0.000000 2.421669 4.175119 4.168891 4.040751 5.194109 0.000000 1.356821 3.600526 4.997727 3.447355 5.197713 1.419158 0.000000 2.465615 6.350007 2.341199 2.428826 7.614905 2.437663 2.810649 0.000000 2.805993 5.602153 2.737920 3.610454 6.553453 1.430973 2.446030 1.367684 0.000000 3.690343 3.706822 5.096457 5.453885 4.126738 1.419289 2.433816 3.753527 2.513180 0.000000 3.858243 7.831532 1.213622 3.053806 8.988081 3.798676 4.311096 1.500665 2.463479 4.976178 0.000000 2.346797 2.309120 6.384423 4.529672 4.222811 2.472316 1.404962 4.214834 3.754029 2.836021 5.715468 0.000000 4.381725 8.794427 2.402487 2.793867 10.175219 5.006465 5.194713 2.568808 3.812315 6.297889 1.505737 6.552786 0.000000 1.454314 6.004107 3.644836 1.199795 7.639169 2.857961 2.453495 1.446662 2.452717 4.276110 2.558442 3.708909 2.928188 0.000000 3.607895 1.382274 6.963119 5.785181 2.862443 2.796890 2.387891 5.034556 4.226428 2.408644 6.498366 1.393587 7.529772 4.840645 0.000000 4.155296 2.479061 6.434054 6.192821 2.788347 2.437118 2.799021 4.874388 3.766720 1.380641 6.211021 2.464856 7.443119 5.093074 1.415617 0.000000 5.893142 10.225499 2.782612 4.272311 11.486566 6.292481 6.638930 3.897314 4.975182 7.487345 2.511825 8.018381 1.521854 4.442505 8.928001 8.716678 0.000000 6.002388 1.410719 9.332169 8.188957 1.197445 5.181501 4.858131 7.503719 6.603442 4.383720 8.950056 3.663198 10.011928 7.301983 2.482983 3.008429 11.400671 0.000000 6.888744 2.312624 10.619094 9.040090 2.444728 6.450272 5.904365 8.662541 7.881223 5.792479 10.142412 4.568484 11.098722 8.277242 3.659302 4.436429 12.536554 1.483377 0.000000 3.907297 6.267387 2.405292 4.547591 6.885015 2.189709 3.443283 2.139819 1.101485 2.763152 2.650954 4.653481 4.145326 3.451081 4.888714 4.136468 5.037294 7.113314 8.476445 0.000000 4.582660 4.617267 4.947954 6.125264 4.591955 2.170040 3.423631 4.111392 2.751380 1.093400 5.091548 3.929396 6.525882 4.925772 3.406850 2.148536 7.553180 5.080616 6.543497 2.545852 0.000000 2.581901 2.526196 7.121470 4.609291 4.735264 3.458854 2.175554 4.842652 4.621276 3.925759 6.322685 1.089738 6.961957 4.036054 2.176794 3.457882 8.469250 3.933600 4.503452 5.596182 5.019130 0.000000 4.210248 8.709192 3.133098 2.457088 10.212429 5.153875 5.151042 2.822398 4.111908 6.490891 2.154966 6.442767 1.113890 2.820258 7.503004 7.546102 2.177903 9.969659 10.985338 4.590176 6.823355 6.748438 0.000000 4.210602 8.709444 3.132898 2.457505 10.212551 5.153946 5.151273 2.822536 4.111957 6.490846 2.154907 6.443034 1.113890 2.820591 7.503183 7.546112 2.177896 9.969924 10.985766 4.590148 6.823185 6.748785 1.753756 0.000000 5.249416 2.761329 7.231989 7.280258 2.103262 3.434183 3.893423 5.859635 4.666086 2.157126 7.129457 3.447042 8.422782 6.167937 2.182316 1.094585 9.641244 2.737350 4.220059 4.856575 2.490066 4.352035 8.558027 8.557939 0.000000 6.326207 10.497421 2.753720 4.865631 11.642206 6.490614 6.962165 4.204219 5.134058 7.599594 2.782189 8.349186 2.178002 4.911384 9.177456 8.867979 1.098373 11.622586 12.802966 5.053055 7.570273 8.864117 2.555124 3.100946 9.744905 0.000000 6.465734 10.957347 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13237 0.85921 0.95413 0.89659 1.02264 1.20872 1.20823 0.15255 0.39110 0.41295 1.13229 0.85934 0.94806 0.87576 0.99691 1.23455 1.23059 0.13255 0.42174 0.44388 1.13244 0.85922 0.97287 0.84541 1.33553 1.05680 1.01442 0.43080 0.24068 0.30403 1.13244 0.85918 0.97401 0.84479 1.24373 1.11671 1.05399 0.33672 0.28886 0.31227 1.13244 0.85922 0.97571 0.83117 1.31288 1.06774 1.03754 0.42126 0.23651 0.30404 1.17422 0.81391 0.75051 0.39465 0.92936 0.88002 0.85006 -0.12851 -0.11441 0.07729 1.17437 0.81375 0.77560 0.32127 0.88137 0.86416 0.81692 -0.03833 0.05385 0.12985 1.17425 0.81385 0.74914 0.45365 0.93375 0.86819 0.84819 -0.04140 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0.51164 0.26138 0.51419 0.26474 0.51163 0.26135 0.50155 0.24374 0.50156 0.24372 0.50307 0.22299 4.7176 -0.2575 -0.3335 4.7364 -97.2888 -115.1101 -112.1304 -5.0545 4.0047 5.1090 10.8876 -6.9337 -3.9540 -5.0545 4.0047 5.1090 122.7648 -135.2708 -34.7152 20.2394 -132.0769 36.4099 -4.3942 -37.4679 -17.1970 -12.7310 -7828.3640 -863.8652 -454.0892 7.1940 420.3527 249.1096 165.6710 323.9365 180.0240 -1773.1527 -1569.1008 -216.4209 194.4420 103.7963 45.6301 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 0 0 248.14679999999987 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744019 0.000000 4.880688 8.430685 0.000000 2.292429 7.030583 4.336819 0.000000 6.623512 2.360909 9.344069 8.891796 0.000000 2.452337 4.241385 4.193246 4.148607 5.323332 0.000000 1.390841 3.657400 5.058078 3.580235 5.321830 1.429801 0.000000 2.488492 6.456080 2.393050 2.455077 7.787236 2.480537 2.857715 0.000000 2.812177 5.669996 2.761052 3.667170 6.687769 1.433430 2.452396 1.391007 0.000000 3.730602 3.771243 5.096455 5.569492 4.250855 1.424628 2.447325 3.799304 2.524672 0.000000 3.909771 7.943744 1.268240 3.081794 9.152995 3.836745 4.371293 1.515372 2.485384 5.007778 0.000000 2.391842 2.354259 6.437017 4.682319 4.325999 2.473994 1.404695 4.261945 3.756215 2.835766 5.775929 0.000000 4.533125 9.001690 2.435283 2.893533 10.420746 5.112649 5.347042 2.634611 3.879320 6.389791 1.521371 6.716344 0.000000 1.470591 6.113116 3.738718 1.243450 7.820065 2.913092 2.509232 1.470171 2.483015 4.336807 2.612843 3.768190 3.066713 0.000000 3.676857 1.421073 7.018945 5.955841 2.950551 2.826183 2.418803 5.109549 4.258035 2.427705 6.575325 1.409711 7.698324 4.927337 0.000000 4.225002 2.532440 6.464582 6.351587 2.888572 2.468362 2.834410 4.948676 3.801548 1.401553 6.274914 2.479839 7.580864 5.182228 1.426852 0.000000 6.051256 10.418542 2.802711 4.394324 11.702026 6.381570 6.784569 3.968975 5.033538 7.550826 2.550897 8.173920 1.536506 4.591810 9.078475 8.825703 0.000000 6.105645 1.423816 9.432242 8.397988 1.244810 5.264801 4.929691 7.626929 6.690780 4.468602 9.074565 3.718332 10.224956 7.427385 2.527644 3.074856 11.593503 0.000000 7.065840 2.393516 10.782869 9.327851 2.462730 6.590476 6.044814 8.848935 8.023865 5.921304 10.333054 4.704341 11.391568 8.471972 3.770368 4.545524 12.812035 1.510580 0.000000 3.909522 6.357700 2.342167 4.563920 7.046316 2.204056 3.457228 2.122989 1.097519 2.799542 2.607451 4.667204 4.124963 3.457978 4.938434 4.193738 4.999426 7.229128 8.639164 0.000000 4.620588 4.682008 4.921872 6.225781 4.711190 2.175948 3.439025 4.151851 2.765846 1.095467 5.108833 3.931210 6.586022 4.983176 3.424841 2.162102 7.576912 5.168164 6.666427 2.590978 0.000000 2.626324 2.538839 7.194965 4.774614 4.814178 3.465142 2.176606 4.894611 4.628436 3.927630 6.397775 1.091892 7.152814 4.096562 2.179314 3.467985 8.661006 3.959949 4.621172 5.611465 5.023085 0.000000 4.362124 8.928463 3.157935 2.544546 10.469315 5.261282 5.307234 2.867554 4.169717 6.589076 2.147783 6.617493 1.108721 2.943002 7.683187 7.694353 2.199943 10.194099 11.294337 4.566751 6.889829 6.952851 0.000000 4.366834 8.933606 3.158557 2.548681 10.479118 5.264980 5.311668 2.870619 4.172626 6.592694 2.147985 6.622300 1.108698 2.947775 7.688082 7.698648 2.199657 10.201719 11.301132 4.568658 6.892858 6.957850 1.738788 0.000000 5.313831 2.813231 7.243956 7.431548 2.205850 3.459529 3.923392 5.926783 4.696761 2.176425 7.181805 3.461189 8.543130 6.250764 2.190094 1.089103 9.726774 2.813409 4.320766 4.914871 2.506371 4.360852 8.690496 8.694837 0.000000 6.461208 10.656160 2.765190 4.975704 11.817690 6.554740 7.080889 4.265670 5.176673 7.634343 2.821773 8.472928 2.191127 5.044766 9.294178 8.943688 1.103343 11.778749 13.038698 5.002703 7.566054 9.023219 2.576704 3.118287 9.795596 0.000000 6.639924 11.178024 3.895748 4.717119 12.585923 7.266984 7.521412 4.800714 5.975151 8.499704 3.500715 8.880654 2.180180 5.170865 9.878496 9.731066 1.104175 12.405036 13.566006 6.036943 8.593649 9.266088 2.528421 2.527834 10.668439 1.792597 0.000000 6.464039 10.659951 2.765303 4.977699 11.825858 6.557138 7.083743 4.267272 5.178433 7.636834 2.821466 8.476216 2.191089 5.047257 9.297688 8.946775 1.103355 11.784831 13.044084 5.003783 7.568132 9.026669 3.118481 2.576579 9.798809 1.774360 1.792620 0.000000 7.766440 3.139261 11.382428 10.022220 2.796673 7.215635 6.729656 9.498656 8.639377 6.478550 10.968361 5.417931 12.048500 9.157210 4.445629 5.101589 13.454405 2.143980 1.103957 9.212463 7.158299 5.355994 12.025562 11.904064 4.766885 13.723801 14.220852 13.614645 0.000000 7.757222 3.138481 11.379266 10.011201 2.796974 7.214010 6.723918 9.493151 8.637085 6.481703 10.963186 5.411653 12.040597 9.148297 4.444843 5.106453 13.446757 2.143912 1.103977 9.212468 7.164048 5.345784 11.887444 12.024178 4.776963 13.601738 14.211674 13.723209 1.776414 0.000000 6.694671 2.406897 10.778835 8.889962 3.337097 6.611028 5.843692 8.698677 8.026540 6.168005 10.208102 4.445631 11.151432 8.146643 3.818421 4.872304 12.618778 2.170258 1.098133 8.755554 7.034256 4.115656 10.992599 10.997196 4.881344 12.898871 13.303963 12.902294 1.801720 1.801716 0.000000 1.3156305 0.1414825 0.1280499 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7887 LenP2D= 25640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -915.242093763695 -915.268537383928 -0.026443620233 -915.168858767126 0.099678616802 -913.869667325688 1.299191441439 -913.869679765430 -0.000012439742 -913.721843019268 0.147836746161 -914.229786604494 -0.507943585226 -908.605601939973 5.624184664521 -915.263269401512 -6.657667461539 -915.457095046761 -0.193825645249 -915.624205563593 -0.167110516832 -915.658322348600 -0.034116785007 -915.666855722073 -0.008533373473 -915.668601689161 -0.001745967088 -915.668990088041 -0.000388398881 -915.669003408909 -0.000013320868 -915.669016146164 -0.000012737255 -915.669018266590 -0.000002120426 -915.669018442519 -0.000000175929 -915.669018587971 -0.000000145452 -915.669018597280 -0.000000009309 -915.669018598098 -0.000000000818 -915.669018598207 -0.000000000109 -915.669018598257 -0.000000000050 -915.669018598216 0.000000000041 -915.669018598 25 9.126480887817e+02 -4.801487667931e+03 1.642549193130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85605895e+00 -1.01327929e-01 -1.31203223e-01 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 8 8 8 8 8 6 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 0.001621572 -0.002360765 0.001398279 0.004751951 -0.013387898 0.008480968 -0.019320447 0.062797757 -0.040027082 -0.054775669 -0.041647894 0.033766615 0.014654814 0.059429689 -0.041399705 -0.000849682 0.006564003 -0.004262079 0.017762780 -0.001176007 -0.001106435 -0.013178288 -0.001304637 0.002290361 0.017145076 0.009351554 -0.008116206 -0.012105029 0.004508504 -0.001730172 0.017706656 -0.055647434 0.035408890 -0.010152595 0.002104229 -0.000317988 -0.010629149 -0.007293852 0.006076833 0.038740534 0.019427793 -0.017194551 -0.003773263 0.001333297 -0.000475126 0.014336394 0.009629765 -0.007976863 -0.005631832 0.003899510 -0.002049894 -0.009656187 -0.051108825 0.035254095 0.020527370 -0.013181024 0.006662381 -0.002635762 -0.003336165 0.002504038 -0.000165374 0.001165572 -0.000779081 0.000710815 -0.000570192 0.000317220 0.001890142 0.003922668 0.001662436 0.001160401 -0.000180951 -0.004509123 -0.003931896 -0.002248636 0.001935388 -0.000625199 0.000041851 -0.003919989 -0.003233967 -0.003918650 0.002973091 -0.000067092 0.003698964 0.001490756 0.001006257 0.002339272 -0.001713379 0.001017788 0.002365748 -0.001681730 -0.002301119 0.004782756 -0.002961947 0.062797757 0.018286579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.688764358577 -915.689050880856 -0.000286522280 -915.689046802814 0.000004078042 -915.689053070716 -0.000006267902 -915.689120387703 -0.000067316987 -915.689119458497 0.000000929206 -915.689120866372 -0.000001407875 -915.689120900760 -0.000000034388 -915.689120990259 -0.000000089499 -915.689120994646 -0.000000004386 -915.689120994724 -0.000000000078 -915.689120994764 -0.000000000040 -915.689120994792 -0.000000000028 -915.689120995 13 9.114748605682e+02 -4.755946763277e+03 1.620475499762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V -18.847035 -18.837669 -18.794361 -18.775018 -18.760618 -10.066591 -10.050537 -10.012538 -10.008805 -9.999555 -9.958477 -9.955690 -9.952384 -9.948225 -9.941135 -9.938015 -9.930180 -9.903147 -9.879893 -1.043898 -1.030151 -0.975515 -0.966267 -0.956361 -0.822209 -0.779987 -0.735129 -0.719187 -0.707935 -0.695477 -0.640542 -0.612541 -0.597996 -0.591638 -0.566573 -0.523073 -0.497644 -0.483722 -0.470586 -0.455857 -0.449065 -0.434028 -0.433728 -0.430731 -0.423707 -0.413014 -0.408787 -0.390672 -0.388698 -0.387476 -0.381171 -0.371993 -0.366926 -0.362670 -0.347039 -0.338720 -0.333820 -0.325613 -0.318309 -0.317696 -0.315259 -0.297304 -0.282880 -0.258278 -0.246619 -0.246364 -0.230983 -0.213090 -0.134377 -0.082310 -0.076071 -0.062207 -0.041609 0.025513 0.034955 0.050393 0.079883 0.091300 0.092762 0.099680 0.100284 0.112580 0.119067 0.122746 0.133932 0.140735 0.146026 0.152959 0.154217 0.160568 0.170067 0.180521 0.184909 0.195186 0.198736 0.199400 0.207445 0.218281 0.220144 0.228585 0.230504 0.232407 0.240711 0.244929 0.252011 0.259760 0.272781 0.276536 0.283388 0.289188 0.291002 0.292200 0.308069 0.322436 0.325614 0.328543 0.329351 0.334341 0.345787 0.352607 0.358427 0.365446 0.374686 0.375024 0.386430 0.388944 0.397780 0.406539 0.410568 0.432579 0.455920 0.457535 0.464650 0.470497 0.480733 0.488909 0.505286 0.517876 0.518030 0.527482 0.540530 0.559373 0.583239 0.596593 0.605468 0.624228 0.639626 0.656166 0.668278 0.687390 0.714949 0.725369 0.741209 0.751808 0.759545 0.775808 0.780425 0.806630 0.833504 0.843312 0.848486 0.864055 0.875680 0.885950 0.908428 0.923958 0.940546 0.946015 0.972310 0.983579 0.995496 1.005212 1.031878 1.049251 1.067495 1.071383 1.080913 1.093273 1.109376 1.113307 1.128739 1.150874 1.194773 1.216069 1.254000 1.275571 1.336232 1.358553 1.393625 1.413301 1.626847 1.644411 1.659642 1.718742 1.746075 22.239012 22.338653 22.417644 22.485848 22.521892 22.544865 22.557645 22.584586 22.593864 22.641416 22.665573 22.689741 22.726699 22.754199 41.475010 41.486661 41.512115 41.536608 41.549889 29.114875 29.114774 29.116667 29.116276 29.117101 15.958592 15.956212 15.957422 15.954293 15.956048 15.952708 15.952291 15.953018 15.954283 15.952526 15.953828 15.954811 15.955825 15.957229 2.515896 2.505299 2.804833 2.727449 2.613434 1.634121 1.672480 1.734779 1.742323 1.542800 1.567853 1.680575 1.840132 1.640784 1.527582 1.713434 1.490798 1.739906 1.519699 1.508834 1.926602 1.350466 1.320736 1.766926 1.423681 1.339881 1.682766 1.049501 1.295276 1.538819 1.961835 1.694480 1.969652 1.713502 1.400916 1.381833 2.320552 1.851030 1.440110 2.130208 1.673038 1.275437 1.198174 1.707048 2.462407 1.597162 2.453244 1.792357 2.348004 1.713862 2.093514 1.955237 1.816298 1.947505 2.630698 1.992429 2.534907 1.555529 1.965946 1.152824 1.546170 1.454341 1.363249 1.145583 1.568379 1.636373 1.824657 1.606226 1.074746 2.113070 1.780935 1.175315 0.933407 1.380522 1.571301 1.477342 1.036004 1.471202 1.353919 1.215684 1.578182 1.268328 1.643370 1.505161 1.666662 1.284386 1.767980 1.398287 2.137317 1.257677 1.642459 1.834959 1.368556 1.868223 1.296258 1.718483 1.828474 1.350086 1.680880 1.973299 2.301142 2.432441 2.342370 1.355755 1.942548 1.864017 1.458506 2.213342 1.465892 2.139907 2.174558 1.447790 2.853583 1.547764 3.042586 2.654469 2.391852 2.720250 1.912982 2.146536 2.330885 2.774812 2.466995 2.300136 2.849528 2.643397 2.317137 2.310356 2.492661 2.353802 2.668212 2.365102 2.676165 2.307771 2.234589 2.675237 2.692722 2.428478 2.358057 2.908022 2.659080 2.769867 2.725633 2.753690 2.680594 3.098367 2.892503 2.870317 2.897055 2.851419 2.875161 2.891556 2.902097 2.539965 2.945281 2.867017 2.964692 2.502468 2.769469 2.621037 2.878901 2.898610 2.837003 2.728151 2.862766 3.062959 2.796458 2.928847 2.848753 2.825663 3.060126 4.921391 5.290425 5.128548 5.261833 5.431740 57.410018 57.405389 57.411617 57.410102 57.402818 57.400238 57.410144 57.387392 57.402239 57.394227 57.377322 57.400381 57.395806 57.384083 105.849691 105.844119 105.844216 105.844435 105.840402 9.114748605682D+02 PT1752.100S 2018-03-13T08:32:48.000+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 30 31 O O O O O C 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 -0.238490 -0.275682 -0.192217 -0.162714 -0.178507 0.372896 0.207188 0.038035 -0.342890 -0.382000 0.138445 -0.548433 -0.460198 0.081869 0.385119 -0.341327 -0.708677 0.272097 -0.777734 0.297200 0.251347 0.298517 0.249868 0.249843 0.307990 0.226982 0.221074 0.227020 0.254718 0.254725 0.273934 0.00000 -10.06659 -10.05054 -10.01254 -10.00880 -9.99955 -9.95848 -9.95569 -9.95238 -9.94822 -9.94114 -9.93802 -9.93018 -9.90315 -9.87989 -1.04390 -1.03015 -0.97552 -0.96627 -0.95636 -0.82221 -0.77999 -0.73513 -0.71919 -0.70793 -0.69548 -0.64054 -0.61254 -0.59800 -0.59164 -0.56657 -0.52307 -0.49764 -0.48372 -0.47059 -0.45586 -0.44907 -0.43403 -0.43373 -0.43073 -0.42371 -0.41301 -0.40879 -0.39067 -0.38870 -0.38748 -0.38117 -0.37199 -0.36693 -0.36267 -0.34704 -0.33872 -0.33382 -0.32561 -0.31831 -0.31770 -0.31526 -0.29730 -0.28288 -0.25828 -0.24662 -0.24636 -0.23098 -0.21309 -0.13438 -0.08231 -0.07607 -0.06221 -0.04161 0.02551 0.03495 0.05039 0.07988 0.09130 0.09276 0.09968 0.10028 0.11258 0.11907 0.12275 0.13393 0.14074 0.14603 0.15296 0.15422 0.16057 0.17007 0.18052 0.18491 0.19519 0.19874 0.19940 0.20744 0.21828 0.22014 0.22858 0.23050 0.23241 0.24071 0.24493 0.25201 0.25976 0.27278 0.27654 0.28339 0.28919 0.29100 0.29220 0.30807 0.32244 0.32561 0.32854 0.32935 0.33434 0.34579 0.35261 0.35843 0.36545 0.37469 0.37502 0.38643 0.38894 0.39778 0.40654 0.41057 0.43258 0.45592 0.45753 0.46465 0.47050 0.48073 0.48891 0.50529 0.51788 0.51803 0.52748 0.54053 0.55937 0.58324 0.59659 0.60547 0.62423 0.63963 0.65617 0.66828 0.68739 0.71495 0.72537 0.74121 0.75181 0.75954 0.77581 0.78042 0.80663 0.83350 0.84331 0.84849 0.86405 0.87568 0.88595 0.90843 0.92396 0.94055 0.94601 0.97231 0.98358 0.99550 1.00521 1.03188 1.04925 1.06750 1.07138 1.08091 1.09327 1.10938 1.11331 1.12874 1.15087 1.19477 1.21607 1.25400 1.27557 1.33623 1.35855 1.39363 1.41330 1.62685 1.64441 1.65964 1.71874 1.74608 22.23901 22.33865 22.41764 22.48585 22.52189 22.54486 22.55765 22.58459 22.59386 22.64142 22.66557 22.68974 22.72670 22.75420 41.47501 41.48666 41.51212 41.53661 41.54989 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13240 0.85923 0.95349 0.90533 1.00563 1.20504 1.20616 0.17092 0.39644 0.41877 1.13236 0.85930 0.95097 0.88876 0.98066 1.22471 1.22619 0.15168 0.42428 0.44444 1.13254 0.85915 0.97576 0.87223 1.33431 1.03026 0.99967 0.44851 0.26057 0.32021 1.13253 0.85911 0.97810 0.86477 1.19906 1.12192 1.05377 0.33593 0.31468 0.33150 1.13254 0.85915 0.97839 0.85672 1.30828 1.04574 1.02373 0.43319 0.25738 0.31758 1.17425 0.81392 0.75116 0.40772 0.92665 0.87594 0.84437 -0.13135 -0.12076 0.07493 1.17442 0.81378 0.77332 0.34650 0.87136 0.85471 0.81285 -0.04280 0.04954 0.13025 1.17433 0.81389 0.74787 0.48721 0.91855 0.85838 0.83774 -0.05050 0.01101 0.14606 1.17444 0.81380 0.76002 0.60184 0.92565 0.88994 0.77222 0.00833 0.19739 0.18794 1.17439 0.81397 0.75287 0.58999 0.91889 0.88412 0.80369 0.05968 0.17493 0.20097 1.17466 0.81371 0.79124 0.38345 0.91988 0.79993 0.72650 0.03727 0.07827 0.12528 1.17427 0.81404 0.74500 0.58366 0.89849 0.90734 0.84694 0.14256 0.20300 0.21764 1.17424 0.81418 0.72604 0.64045 0.86009 0.91265 0.91590 0.05956 0.15989 0.19556 1.17461 0.81375 0.79596 0.28397 0.76364 0.87031 0.80998 0.11239 0.14528 0.14892 1.17450 0.81398 0.77735 0.34265 0.76177 0.89706 0.85473 -0.08550 -0.01840 0.09991 1.17433 0.81405 0.74868 0.56476 0.94989 0.86396 0.82035 0.08223 0.12176 0.19765 1.17423 0.81436 0.72321 0.69703 0.86410 0.91839 0.92804 0.15269 0.19435 0.22200 1.17473 0.81399 0.81701 0.23939 0.82608 0.82671 0.75588 0.07760 0.07280 0.12223 1.17416 0.81435 0.72823 0.71937 0.89112 0.91990 0.93885 0.16442 0.19299 0.21029 0.50435 0.19340 0.51263 0.23459 0.50479 0.19896 0.50346 0.24652 0.50350 0.24658 0.50440 0.18457 0.50919 0.26332 0.51057 0.27440 0.50918 0.26329 0.50137 0.24240 0.50136 0.24231 0.50583 0.22991 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 30 31 O O O O O C 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 -0.253404 -0.283356 -0.233217 -0.191369 -0.212688 0.383177 0.216070 0.055467 -0.331565 -0.373503 0.149808 -0.532946 -0.458569 0.081188 0.381950 -0.337673 -0.688404 0.273569 -0.753670 0.302255 0.252781 0.296250 0.250024 0.249920 0.311032 0.227493 0.215033 0.227529 0.256230 0.256331 0.264256 0.00000 1.83166312e+00 -9.07807647e-02 -1.24067117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6556 -0.2307 -0.3153 4.6720 -97.4850 -116.2410 -113.2547 -5.5875 4.4290 5.5545 11.5085 -7.2474 -4.2611 -5.5875 4.4290 5.5545 115.3590 -129.2312 -39.5954 20.8451 -131.4054 37.3232 -5.1778 -35.2816 -19.1259 -13.0553 -8060.7087 -877.8977 -471.2783 -17.1870 445.2018 253.6620 173.3231 345.1984 187.1075 -1848.5754 -1644.9046 -223.4510 209.2358 113.0632 43.0765 0 -915.689121 3.786E-9 2.403E-4 8.5562931,-5.3882621,-3.168031,-4.154139,3.2928411,4.1296507 C01 [X(C14H12O5)] 1.8316631 -0.0907808 -0.1240671 @ -0.000000337 0.000302416 -0.000255818 -0.000511366 0.000132877 0.000037141 0.000205108 -0.000215274 0.000339665 -0.000403758 -0.000201137 0.000079035 0.000066545 0.000072087 -0.000055666 0.000284053 0.000006300 -0.000043335 0.000051501 -0.000244202 0.000127464 0.000425002 0.000195389 -0.000105957 -0.000593002 0.000061189 0.000020580 -0.000118313 0.000256890 -0.000170024 -0.000591428 0.000581071 -0.000926265 -0.000036043 0.000032118 -0.000026338 -0.000071005 -0.000327373 0.000424456 0.000586116 -0.000527616 0.000585085 0.000310769 -0.000577266 0.000310001 0.000083620 0.000117608 -0.000047401 0.000071833 0.000057466 -0.000049062 0.000310025 0.000053632 -0.000105052 -0.000036894 0.000126557 -0.000075217 0.000131327 -0.000005558 0.000000649 -0.000008842 0.000048229 -0.000035259 -0.000025323 -0.000088122 0.000063232 0.000050543 0.000102998 -0.000008277 0.000007434 0.000014242 -0.000075961 0.000024491 0.000027742 -0.000032538 -0.000059385 0.000021513 -0.000163017 -0.000054870 -0.000105756 0.000079207 -0.000042819 0.000162075 0.000046222 -0.000006771 0.000017564 0.000006457 -0.000014033 -0.000005961 -0.000014906 -0.000034177 -0.000091696 0.000070899 248.14679999999987 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000273426 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24690.inp" -scrdir="/scratch/" chk=000273426-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 000273426 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000908 0.000237 0.051318 0.009961 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.819262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.3072517906 214 504 214 68 68 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 31 31 31 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 0 0 248.14679999999987 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744019 0.000000 4.880689 8.430685 0.000000 2.292429 7.030582 4.336819 0.000000 6.623513 2.360909 9.344069 8.891796 0.000000 2.452337 4.241385 4.193246 4.148606 5.323333 0.000000 1.390842 3.657399 5.058079 3.580235 5.321830 1.429801 0.000000 2.488493 6.456080 2.393050 2.455077 7.787236 2.480537 2.857716 0.000000 2.812178 5.669995 2.761053 3.667170 6.687769 1.433429 2.452396 1.391007 0.000000 3.730603 3.771243 5.096456 5.569492 4.250855 1.424629 2.447326 3.799305 2.524672 0.000000 3.909771 7.943743 1.268241 3.081795 9.152995 3.836745 4.371293 1.515372 2.485384 5.007779 0.000000 2.391842 2.354258 6.437018 4.682319 4.325999 2.473994 1.404695 4.261945 3.756215 2.835766 5.775929 0.000000 4.533125 9.001689 2.435282 2.893533 10.420746 5.112648 5.347043 2.634611 3.879320 6.389792 1.521370 6.716344 0.000000 1.470591 6.113115 3.738718 1.243450 7.820065 2.913091 2.509232 1.470170 2.483014 4.336807 2.612843 3.768190 3.066712 0.000000 3.676857 1.421073 7.018945 5.955841 2.950551 2.826183 2.418803 5.109549 4.258035 2.427705 6.575325 1.409711 7.698324 4.927337 0.000000 4.225002 2.532440 6.464582 6.351586 2.888572 2.468362 2.834410 4.948676 3.801548 1.401552 6.274914 2.479838 7.580864 5.182227 1.426851 0.000000 6.051257 10.418542 2.802711 4.394325 11.702026 6.381570 6.784569 3.968975 5.033539 7.550827 2.550897 8.173920 1.536506 4.591810 9.078475 8.825703 0.000000 6.105646 1.423817 9.432243 8.397988 1.244810 5.264802 4.929691 7.626930 6.690780 4.468602 9.074565 3.718332 10.224957 7.427385 2.527645 3.074856 11.593503 0.000000 7.065841 2.393517 10.782870 9.327851 2.462730 6.590477 6.044814 8.848935 8.023865 5.921304 10.333055 4.704341 11.391568 8.471972 3.770369 4.545524 12.812035 1.510580 0.000000 3.909523 6.357699 2.342168 4.563920 7.046316 2.204055 3.457228 2.122989 1.097519 2.799542 2.607452 4.667203 4.124963 3.457977 4.938434 4.193737 4.999426 7.229128 8.639164 0.000000 4.620589 4.682008 4.921873 6.225781 4.711190 2.175948 3.439025 4.151851 2.765846 1.095467 5.108834 3.931209 6.586022 4.983176 3.424840 2.162102 7.576913 5.168164 6.666426 2.590979 0.000000 2.626324 2.538838 7.194966 4.774614 4.814178 3.465142 2.176606 4.894611 4.628436 3.927630 6.397775 1.091892 7.152814 4.096563 2.179314 3.467984 8.661006 3.959949 4.621172 5.611464 5.023084 0.000000 4.362124 8.928462 3.157935 2.544546 10.469315 5.261281 5.307234 2.867553 4.169716 6.589077 2.147782 6.617493 1.108721 2.943002 7.683187 7.694352 2.199943 10.194099 11.294337 4.566751 6.889829 6.952851 0.000000 4.366835 8.933606 3.158557 2.548682 10.479119 5.264980 5.311669 2.870620 4.172627 6.592695 2.147985 6.622300 1.108698 2.947775 7.688082 7.698648 2.199657 10.201720 11.301133 4.568658 6.892858 6.957850 1.738788 0.000000 5.313831 2.813231 7.243956 7.431547 2.205850 3.459529 3.923392 5.926783 4.696760 2.176424 7.181805 3.461189 8.543129 6.250764 2.190094 1.089103 9.726774 2.813409 4.320766 4.914871 2.506370 4.360852 8.690496 8.694836 0.000000 6.461209 10.656160 2.765190 4.975704 11.817691 6.554740 7.080890 4.265670 5.176674 7.634343 2.821773 8.472928 2.191127 5.044766 9.294178 8.943688 1.103343 11.778750 13.038698 5.002704 7.566055 9.023220 2.576704 3.118286 9.795595 0.000000 6.639924 11.178024 3.895748 4.717120 12.585923 7.266984 7.521413 4.800714 5.975151 8.499705 3.500715 8.880654 2.180180 5.170865 9.878496 9.731066 1.104175 12.405036 13.566006 6.036944 8.593650 9.266089 2.528421 2.527834 10.668439 1.792597 0.000000 6.464039 10.659951 2.765303 4.977700 11.825859 6.557138 7.083744 4.267272 5.178433 7.636834 2.821466 8.476216 2.191089 5.047256 9.297688 8.946775 1.103354 11.784831 13.044084 5.003783 7.568133 9.026670 3.118481 2.576579 9.798809 1.774359 1.792619 0.000000 7.766441 3.139262 11.382429 10.022220 2.796673 7.215636 6.729656 9.498656 8.639377 6.478550 10.968361 5.417932 12.048500 9.157210 4.445629 5.101589 13.454405 2.143980 1.103958 9.212463 7.158299 5.355994 12.025562 11.904064 4.766885 13.723802 14.220853 13.614645 0.000000 7.757223 3.138482 11.379267 10.011201 2.796974 7.214011 6.723918 9.493152 8.637085 6.481703 10.963186 5.411653 12.040597 9.148298 4.444843 5.106453 13.446757 2.143912 1.103977 9.212468 7.164048 5.345784 11.887444 12.024179 4.776964 13.601739 14.211675 13.723209 1.776416 0.000000 6.694672 2.406897 10.778836 8.889962 3.337097 6.611028 5.843691 8.698677 8.026540 6.168005 10.208103 4.445631 11.151432 8.146643 3.818421 4.872304 12.618778 2.170259 1.098133 8.755554 7.034256 4.115656 10.992599 10.997197 4.881345 12.898871 13.303963 12.902295 1.801721 1.801716 0.000000 C14H12O5 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 0 0 248.14679999999987 AuxInfo=1/0/N:17,19,13,10,16,9,12,18,6,15,8,11,7,14,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s1s6;;s6s8;s6;s3s8;s7;s11;s1s4s8;s2s12;s10s15;s13;s2s5;s18;s9;s10;s12;s13;s13;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3156304 0.1414825 0.1280499 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= 9591 NPrTT= 49890 LenC2= 7887 LenP2D= 25640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -915.250807455583 -915.248863460840 0.001943994743 -915.181635895219 0.067227565622 -913.681377380180 1.500258515038 -913.681326193922 0.000051186259 -913.143360568359 0.537965625563 -913.843727468913 -0.700366900554 -909.078602580117 4.765124888796 -915.432134912023 -6.353532331905 -915.496085019331 -0.063950107308 -915.658209300338 -0.162124281007 -915.674996193104 -0.016786892766 -915.687428064726 -0.012431871623 -915.689031644931 -0.001603580205 -915.689174054213 -0.000142409282 -915.689201672549 -0.000027618336 -915.689210427184 -0.000008754635 -915.689211466338 -0.000001039154 -915.689212622710 -0.000001156372 -915.689212670730 -0.000000048020 -915.689212679347 -0.000000008617 -915.689212681214 -0.000000001867 -915.689212681282 -0.000000000068 -915.689212681282 0.000000000000 -915.689212681 24 9.114742737035e+02 -4.755945197603e+03 1.620474459427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605018. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.07D+03 2.70D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 3.51D+02 3.35D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.21D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 9.26D-04 3.09D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.40D-07 5.00D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.86D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.93D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.448 -11.545 163.186 -0.032 0.020 79.213 617.842 -56.284 394.866 -0.138 -0.083 123.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1840.200S 2018-03-13T08:41:11.000+01:00 -18.84705 -18.83767 -18.79438 -18.77503 -18.76062 -10.06661 -10.05055 -10.01255 -10.00882 -9.99956 -9.95850 -9.95571 -9.95241 -9.94824 -9.94115 -9.93803 -9.93018 -9.90315 -9.87989 -1.04391 -1.03015 -0.97553 -0.96627 -0.95637 -0.82222 -0.78000 -0.73513 -0.71919 -0.70794 -0.69548 -0.64055 -0.61255 -0.59800 -0.59164 -0.56658 -0.52308 -0.49765 -0.48373 -0.47059 -0.45587 -0.44908 -0.43404 -0.43374 -0.43074 -0.42371 -0.41302 -0.40879 -0.39068 -0.38870 -0.38748 -0.38118 -0.37200 -0.36693 -0.36268 -0.34704 -0.33873 -0.33383 -0.32562 -0.31832 -0.31770 -0.31526 -0.29731 -0.28289 -0.25829 -0.24662 -0.24637 -0.23099 -0.21309 -0.13438 -0.08232 -0.07608 -0.06222 -0.04162 0.02548 0.03495 0.05036 0.07986 0.09129 0.09276 0.09965 0.10028 0.11257 0.11906 0.12273 0.13392 0.14070 0.14600 0.15294 0.15418 0.16054 0.17006 0.18051 0.18488 0.19518 0.19873 0.19938 0.20739 0.21822 0.22000 0.22854 0.23040 0.23237 0.24069 0.24491 0.25192 0.25970 0.27276 0.27653 0.28335 0.28911 0.29097 0.29213 0.30803 0.32237 0.32558 0.32843 0.32932 0.33422 0.34578 0.35262 0.35842 0.36543 0.37466 0.37503 0.38643 0.38891 0.39776 0.40651 0.41057 0.43251 0.45593 0.45750 0.46471 0.47048 0.48072 0.48892 0.50526 0.51785 0.51803 0.52750 0.54052 0.55936 0.58324 0.59660 0.60545 0.62423 0.63959 0.65614 0.66827 0.68738 0.71498 0.72535 0.74126 0.75183 0.75950 0.77579 0.78048 0.80664 0.83350 0.84329 0.84850 0.86406 0.87567 0.88594 0.90841 0.92395 0.94054 0.94601 0.97226 0.98357 0.99542 1.00508 1.03187 1.04921 1.06744 1.07132 1.08091 1.09327 1.10937 1.11326 1.12875 1.15087 1.19475 1.21599 1.25398 1.27550 1.33619 1.35854 1.39363 1.41329 1.62681 1.64439 1.65965 1.71875 1.74605 22.23900 22.33863 22.41763 22.48583 22.52188 22.54485 22.55763 22.58458 22.59386 22.64140 22.66558 22.68973 22.72668 22.75418 41.47500 41.48665 41.51211 41.53660 41.54988 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 30 31 O O O O O C 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 -0.253337 -0.283257 -0.233194 -0.191396 -0.212573 0.383098 0.216011 0.055267 -0.331457 -0.373451 0.149778 -0.532897 -0.458543 0.081222 0.381977 -0.337537 -0.688383 0.273298 -0.753666 0.302208 0.252799 0.296240 0.250014 0.249909 0.310991 0.227490 0.215038 0.227528 0.256229 0.256329 0.264269 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 17 18 19 O O O O O C C C C C C C C C C C C C C -0.253337 -0.283257 -0.233194 -0.191396 -0.212573 0.383098 0.216011 0.055267 -0.029249 -0.120653 0.149778 -0.236657 0.041381 0.081222 0.381977 -0.026546 -0.018328 0.273298 0.023160 0.00000 1.83822521e+00 5.35814612e-03 -1.00056589e-02 3.46448094e+02 -1.15451960e+01 1.63185630e+02 -3.19927936e-02 2.04779565e-02 7.92126312e+01 -81.6414 -0.0005 0.0004 0.0005 2.2734 7.3142 10.7907 22.5999 28.8900 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 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|A|A|A|A|A|A -81.6401 22.3548 28.8685 43.7036 73.0892 92.1077 94.6702 109.5084 156.6049 185.2389 211.4685 213.7512 240.5497 254.2090 285.4365 321.8749 338.9796 362.1831 394.6325 424.1591 446.4641 460.1282 501.4540 543.9055 554.5027 561.8192 612.8774 628.5188 629.0035 684.6284 713.7437 721.2672 739.0283 745.6750 797.7748 798.5258 834.2619 839.8870 873.1263 887.7576 965.4553 973.5898 979.0278 994.5870 998.2427 1033.6546 1045.6077 1069.9190 1084.7943 1103.5455 1147.4260 1154.4895 1177.7031 1212.8877 1239.4461 1256.5496 1270.6786 1348.5703 1358.0876 1387.6473 1396.6871 1397.5630 1406.8230 1425.8080 1452.7546 1456.9973 1469.9506 1477.1386 1484.3906 1535.3831 1562.2517 1602.7032 1627.9300 1664.8853 1684.0805 2984.2947 2998.8203 3010.6679 3020.9198 3096.2322 3096.3162 3099.3523 3129.3174 3149.1740 3149.6677 3192.9926 3219.9884 1.0378 4.8364 6.6580 5.4583 3.4389 4.8483 2.2599 6.5823 4.5205 1.5309 2.7166 7.8900 4.9115 6.8230 5.2773 5.6858 4.4448 7.0778 6.7278 3.7865 7.9733 2.9542 4.8482 2.4313 8.2460 3.3092 7.9527 5.3120 5.4268 4.5789 4.3738 7.4794 7.0955 3.5637 5.2930 1.6491 8.0404 1.3879 6.4543 1.5617 3.5671 1.3142 3.0229 1.4016 1.9555 1.7956 1.6058 1.6851 2.7325 2.1492 2.0717 2.8426 1.7430 4.4366 1.1762 1.5842 2.1580 2.1506 2.5270 1.2305 1.2293 5.0875 1.1542 4.6953 1.0617 1.0453 1.0398 1.0552 3.3067 8.4655 7.6634 7.3098 7.7049 11.1895 12.1420 1.0625 1.0364 1.0372 1.0954 1.0970 1.1004 1.0995 1.0918 1.0918 1.1008 1.0933 1.0946 0.0041 0.0014 0.0033 0.0061 0.0108 0.0242 0.0119 0.0465 0.0653 0.0310 0.0716 0.2124 0.1674 0.2598 0.2533 0.3471 0.3009 0.5470 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